----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:51:18]------------------------- 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 4.134342800000001 4.134342800000001 b 4.134342800000001 0.000000000000000 4.134342800000001 c 4.134342800000001 4.134342800000001 0.000000000000000 Atomic positions (fractional): *1 O 0.37465271905382 0.87511576031539 0.87511576031539 15.999 2 O 0.37488423968461 0.87534728094618 0.37488423968461 15.999 3 O 0.37488423968461 0.37488423968461 0.37488423968461 15.999 4 O 0.37488423968461 0.37488423968461 0.87534728094618 15.999 5 O 0.87511576031539 0.87511576031539 0.37465271905382 15.999 6 O 0.87511576031539 0.37465271905382 0.87511576031539 15.999 7 O 0.87534728094618 0.37488423968461 0.37488423968461 15.999 8 O 0.87511576031539 0.87511576031539 0.87511576031539 15.999 *9 Mg 0.62500000000000 0.62500000000000 0.62500000000000 24.305 10 Mg 0.62500000000000 0.62500000000000 0.12500000000000 24.305 11 Mg 0.12500000000000 0.62500000000000 0.62500000000000 24.305 12 Mg 0.62500000000000 0.12500000000000 0.62500000000000 24.305 *13 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 14 Ge 0.25000000000000 0.25000000000000 0.25000000000000 72.640 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.268685600000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.268685600000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.268685600000001 Atomic positions (fractional): *1 O 0.37511576031539 0.12488423968461 0.62488423968461 15.999 > 1 2 O 0.12511576031539 0.87488423968461 0.62511576031539 15.999 > 2 3 O 0.37488423968461 0.87488423968461 0.87488423968461 15.999 > 3 4 O 0.62511576031539 0.12511576031539 0.87488423968461 15.999 > 4 5 O 0.12488423968461 0.12488423968461 0.87511576031539 15.999 > 5 6 O 0.12488423968461 0.37511576031539 0.62488423968461 15.999 > 6 7 O 0.87488423968461 0.12511576031539 0.62511576031539 15.999 > 7 8 O 0.37511576031539 0.37511576031539 0.87511576031539 15.999 > 8 9 O 0.37511576031539 0.62488423968461 0.12488423968461 15.999 > 1 10 O 0.12511576031539 0.37488423968461 0.12511576031539 15.999 > 2 11 O 0.37488423968461 0.37488423968461 0.37488423968461 15.999 > 3 12 O 0.62511576031539 0.62511576031539 0.37488423968461 15.999 > 4 13 O 0.12488423968461 0.62488423968461 0.37511576031539 15.999 > 5 14 O 0.12488423968461 0.87511576031539 0.12488423968461 15.999 > 6 15 O 0.87488423968461 0.62511576031539 0.12511576031539 15.999 > 7 16 O 0.37511576031539 0.87511576031539 0.37511576031539 15.999 > 8 17 O 0.87511576031539 0.12488423968461 0.12488423968461 15.999 > 1 18 O 0.62511576031539 0.87488423968461 0.12511576031539 15.999 > 2 19 O 0.87488423968461 0.87488423968461 0.37488423968461 15.999 > 3 20 O 0.12511576031539 0.12511576031539 0.37488423968461 15.999 > 4 21 O 0.62488423968461 0.12488423968461 0.37511576031539 15.999 > 5 22 O 0.62488423968461 0.37511576031539 0.12488423968461 15.999 > 6 23 O 0.37488423968461 0.12511576031539 0.12511576031539 15.999 > 7 24 O 0.87511576031539 0.37511576031539 0.37511576031539 15.999 > 8 25 O 0.87511576031539 0.62488423968461 0.62488423968461 15.999 > 1 26 O 0.62511576031539 0.37488423968461 0.62511576031539 15.999 > 2 27 O 0.87488423968461 0.37488423968461 0.87488423968461 15.999 > 3 28 O 0.12511576031539 0.62511576031539 0.87488423968461 15.999 > 4 29 O 0.62488423968461 0.62488423968461 0.87511576031539 15.999 > 5 30 O 0.62488423968461 0.87511576031539 0.62488423968461 15.999 > 6 31 O 0.37488423968461 0.62511576031539 0.62511576031539 15.999 > 7 32 O 0.87511576031539 0.87511576031539 0.87511576031539 15.999 > 8 *33 Mg 0.12500000000000 0.12500000000000 0.62500000000000 24.305 > 9 34 Mg 0.87500000000000 0.87500000000000 0.62500000000000 24.305 > 10 35 Mg 0.62500000000000 0.87500000000000 0.87500000000000 24.305 > 11 36 Mg 0.37500000000000 0.12500000000000 0.87500000000000 24.305 > 12 37 Mg 0.12500000000000 0.62500000000000 0.12500000000000 24.305 > 9 38 Mg 0.87500000000000 0.37500000000000 0.12500000000000 24.305 > 10 39 Mg 0.62500000000000 0.37500000000000 0.37500000000000 24.305 > 11 40 Mg 0.37500000000000 0.62500000000000 0.37500000000000 24.305 > 12 41 Mg 0.62500000000000 0.12500000000000 0.12500000000000 24.305 > 9 42 Mg 0.37500000000000 0.87500000000000 0.12500000000000 24.305 > 10 43 Mg 0.12500000000000 0.87500000000000 0.37500000000000 24.305 > 11 44 Mg 0.87500000000000 0.12500000000000 0.37500000000000 24.305 > 12 45 Mg 0.62500000000000 0.62500000000000 0.62500000000000 24.305 > 9 46 Mg 0.37500000000000 0.37500000000000 0.62500000000000 24.305 > 10 47 Mg 0.12500000000000 0.37500000000000 0.87500000000000 24.305 > 11 48 Mg 0.87500000000000 0.62500000000000 0.87500000000000 24.305 > 12 *49 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 13 50 Ge 0.25000000000000 0.75000000000000 0.75000000000000 72.640 > 14 51 Ge 0.00000000000000 0.50000000000000 0.50000000000000 72.640 > 13 52 Ge 0.25000000000000 0.25000000000000 0.25000000000000 72.640 > 14 53 Ge 0.50000000000000 0.00000000000000 0.50000000000000 72.640 > 13 54 Ge 0.75000000000000 0.75000000000000 0.25000000000000 72.640 > 14 55 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 13 56 Ge 0.75000000000000 0.25000000000000 0.75000000000000 72.640 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.268685600000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.268685600000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.268685600000001 Atomic positions (fractional): *1 O 0.37511576031539 0.12488423968461 0.62488423968461 15.999 > 1 2 O 0.12511576031539 0.87488423968461 0.62511576031539 15.999 > 2 3 O 0.37488423968461 0.87488423968461 0.87488423968461 15.999 > 3 4 O 0.62511576031539 0.12511576031539 0.87488423968461 15.999 > 4 5 O 0.12488423968461 0.12488423968461 0.87511576031539 15.999 > 5 6 O 0.12488423968461 0.37511576031539 0.62488423968461 15.999 > 6 7 O 0.87488423968461 0.12511576031539 0.62511576031539 15.999 > 7 8 O 0.37511576031539 0.37511576031539 0.87511576031539 15.999 > 8 9 O 0.37511576031539 0.62488423968461 0.12488423968461 15.999 > 1 10 O 0.12511576031539 0.37488423968461 0.12511576031539 15.999 > 2 11 O 0.37488423968461 0.37488423968461 0.37488423968461 15.999 > 3 12 O 0.62511576031539 0.62511576031539 0.37488423968461 15.999 > 4 13 O 0.12488423968461 0.62488423968461 0.37511576031539 15.999 > 5 14 O 0.12488423968461 0.87511576031539 0.12488423968461 15.999 > 6 15 O 0.87488423968461 0.62511576031539 0.12511576031539 15.999 > 7 16 O 0.37511576031539 0.87511576031539 0.37511576031539 15.999 > 8 17 O 0.87511576031539 0.12488423968461 0.12488423968461 15.999 > 1 18 O 0.62511576031539 0.87488423968461 0.12511576031539 15.999 > 2 19 O 0.87488423968461 0.87488423968461 0.37488423968461 15.999 > 3 20 O 0.12511576031539 0.12511576031539 0.37488423968461 15.999 > 4 21 O 0.62488423968461 0.12488423968461 0.37511576031539 15.999 > 5 22 O 0.62488423968461 0.37511576031539 0.12488423968461 15.999 > 6 23 O 0.37488423968461 0.12511576031539 0.12511576031539 15.999 > 7 24 O 0.87511576031539 0.37511576031539 0.37511576031539 15.999 > 8 25 O 0.87511576031539 0.62488423968461 0.62488423968461 15.999 > 1 26 O 0.62511576031539 0.37488423968461 0.62511576031539 15.999 > 2 27 O 0.87488423968461 0.37488423968461 0.87488423968461 15.999 > 3 28 O 0.12511576031539 0.62511576031539 0.87488423968461 15.999 > 4 29 O 0.62488423968461 0.62488423968461 0.87511576031539 15.999 > 5 30 O 0.62488423968461 0.87511576031539 0.62488423968461 15.999 > 6 31 O 0.37488423968461 0.62511576031539 0.62511576031539 15.999 > 7 32 O 0.87511576031539 0.87511576031539 0.87511576031539 15.999 > 8 *33 Mg 0.12500000000000 0.12500000000000 0.62500000000000 24.305 > 9 34 Mg 0.87500000000000 0.87500000000000 0.62500000000000 24.305 > 10 35 Mg 0.62500000000000 0.87500000000000 0.87500000000000 24.305 > 11 36 Mg 0.37500000000000 0.12500000000000 0.87500000000000 24.305 > 12 37 Mg 0.12500000000000 0.62500000000000 0.12500000000000 24.305 > 9 38 Mg 0.87500000000000 0.37500000000000 0.12500000000000 24.305 > 10 39 Mg 0.62500000000000 0.37500000000000 0.37500000000000 24.305 > 11 40 Mg 0.37500000000000 0.62500000000000 0.37500000000000 24.305 > 12 41 Mg 0.62500000000000 0.12500000000000 0.12500000000000 24.305 > 9 42 Mg 0.37500000000000 0.87500000000000 0.12500000000000 24.305 > 10 43 Mg 0.12500000000000 0.87500000000000 0.37500000000000 24.305 > 11 44 Mg 0.87500000000000 0.12500000000000 0.37500000000000 24.305 > 12 45 Mg 0.62500000000000 0.62500000000000 0.62500000000000 24.305 > 9 46 Mg 0.37500000000000 0.37500000000000 0.62500000000000 24.305 > 10 47 Mg 0.12500000000000 0.37500000000000 0.87500000000000 24.305 > 11 48 Mg 0.87500000000000 0.62500000000000 0.87500000000000 24.305 > 12 *49 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 13 50 Ge 0.25000000000000 0.75000000000000 0.75000000000000 72.640 > 14 51 Ge 0.00000000000000 0.50000000000000 0.50000000000000 72.640 > 13 52 Ge 0.25000000000000 0.25000000000000 0.25000000000000 72.640 > 14 53 Ge 0.50000000000000 0.00000000000000 0.50000000000000 72.640 > 13 54 Ge 0.75000000000000 0.75000000000000 0.25000000000000 72.640 > 14 55 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 13 56 Ge 0.75000000000000 0.25000000000000 0.75000000000000 72.640 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4215698 0.0000000 0.0000000 0.0000000 3.4215698 0.0000000 0.0000000 0.0000000 3.4215698 -------------------------- Born effective charges -------------------------- 1 O -1.8795260 0.3228597 0.3228597 0.3228597 -1.8795260 -0.3228597 0.3228597 -0.3228597 -1.8795260 2 O -1.8795260 0.3228597 -0.3228597 0.3228597 -1.8795260 0.3228597 -0.3228597 0.3228597 -1.8795260 3 O -1.8795260 -0.3228597 -0.3228597 -0.3228597 -1.8795260 -0.3228597 -0.3228597 -0.3228597 -1.8795260 4 O -1.8795260 -0.3228597 0.3228597 -0.3228597 -1.8795260 0.3228597 0.3228597 0.3228597 -1.8795260 5 O -1.8795260 -0.3228597 0.3228597 -0.3228597 -1.8795260 0.3228597 0.3228597 0.3228597 -1.8795260 6 O -1.8795260 0.3228597 -0.3228597 0.3228597 -1.8795260 0.3228597 -0.3228597 0.3228597 -1.8795260 7 O -1.8795260 0.3228597 0.3228597 0.3228597 -1.8795260 -0.3228597 0.3228597 -0.3228597 -1.8795260 8 O -1.8795260 -0.3228597 -0.3228597 -0.3228597 -1.8795260 -0.3228597 -0.3228597 -0.3228597 -1.8795260 9 Mg 2.1521599 -0.1988611 -0.1988611 -0.1988611 2.1521599 -0.1988611 -0.1988611 -0.1988611 2.1521599 10 Mg 2.1521599 -0.1988611 0.1988611 -0.1988611 2.1521599 0.1988611 0.1988611 0.1988611 2.1521599 11 Mg 2.1521599 0.1988611 0.1988611 0.1988611 2.1521599 -0.1988611 0.1988611 -0.1988611 2.1521599 12 Mg 2.1521599 0.1988611 -0.1988611 0.1988611 2.1521599 0.1988611 -0.1988611 0.1988611 2.1521599 13 Ge 3.2137842 0.0000000 0.0000000 0.0000000 3.2137842 0.0000000 0.0000000 0.0000000 3.2137842 14 Ge 3.2137842 0.0000000 0.0000000 0.0000000 3.2137842 0.0000000 0.0000000 0.0000000 3.2137842 ---------------------------------------------------------------------------- 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: 0.022 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.023 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:51:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:51:21]------------------------- 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 4.134342800000001 4.134342800000001 b 4.134342800000001 0.000000000000000 4.134342800000001 c 4.134342800000001 4.134342800000001 0.000000000000000 Atomic positions (fractional): 1 O 0.37465271905382 0.87511576031539 0.87511576031539 15.999 2 O 0.37488423968461 0.87534728094618 0.37488423968461 15.999 3 O 0.37488423968461 0.37488423968461 0.37488423968461 15.999 4 O 0.37488423968461 0.37488423968461 0.87534728094618 15.999 5 O 0.87511576031539 0.87511576031539 0.37465271905382 15.999 6 O 0.87511576031539 0.37465271905382 0.87511576031539 15.999 7 O 0.87534728094618 0.37488423968461 0.37488423968461 15.999 8 O 0.87511576031539 0.87511576031539 0.87511576031539 15.999 9 Mg 0.62500000000000 0.62500000000000 0.62500000000000 24.305 10 Mg 0.62500000000000 0.62500000000000 0.12500000000000 24.305 11 Mg 0.12500000000000 0.62500000000000 0.62500000000000 24.305 12 Mg 0.62500000000000 0.12500000000000 0.62500000000000 24.305 13 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 14 Ge 0.25000000000000 0.25000000000000 0.25000000000000 72.640 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.268685600000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.268685600000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.268685600000001 Atomic positions (fractional): 1 O 0.37511576031539 0.12488423968461 0.62488423968461 15.999 > 1 2 O 0.12511576031539 0.87488423968461 0.62511576031539 15.999 > 2 3 O 0.37488423968461 0.87488423968461 0.87488423968461 15.999 > 3 4 O 0.62511576031539 0.12511576031539 0.87488423968461 15.999 > 4 5 O 0.12488423968461 0.12488423968461 0.87511576031539 15.999 > 5 6 O 0.12488423968461 0.37511576031539 0.62488423968461 15.999 > 6 7 O 0.87488423968461 0.12511576031539 0.62511576031539 15.999 > 7 8 O 0.37511576031539 0.37511576031539 0.87511576031539 15.999 > 8 9 O 0.37511576031539 0.62488423968461 0.12488423968461 15.999 > 1 10 O 0.12511576031539 0.37488423968461 0.12511576031539 15.999 > 2 11 O 0.37488423968461 0.37488423968461 0.37488423968461 15.999 > 3 12 O 0.62511576031539 0.62511576031539 0.37488423968461 15.999 > 4 13 O 0.12488423968461 0.62488423968461 0.37511576031539 15.999 > 5 14 O 0.12488423968461 0.87511576031539 0.12488423968461 15.999 > 6 15 O 0.87488423968461 0.62511576031539 0.12511576031539 15.999 > 7 16 O 0.37511576031539 0.87511576031539 0.37511576031539 15.999 > 8 17 O 0.87511576031539 0.12488423968461 0.12488423968461 15.999 > 1 18 O 0.62511576031539 0.87488423968461 0.12511576031539 15.999 > 2 19 O 0.87488423968461 0.87488423968461 0.37488423968461 15.999 > 3 20 O 0.12511576031539 0.12511576031539 0.37488423968461 15.999 > 4 21 O 0.62488423968461 0.12488423968461 0.37511576031539 15.999 > 5 22 O 0.62488423968461 0.37511576031539 0.12488423968461 15.999 > 6 23 O 0.37488423968461 0.12511576031539 0.12511576031539 15.999 > 7 24 O 0.87511576031539 0.37511576031539 0.37511576031539 15.999 > 8 25 O 0.87511576031539 0.62488423968461 0.62488423968461 15.999 > 1 26 O 0.62511576031539 0.37488423968461 0.62511576031539 15.999 > 2 27 O 0.87488423968461 0.37488423968461 0.87488423968461 15.999 > 3 28 O 0.12511576031539 0.62511576031539 0.87488423968461 15.999 > 4 29 O 0.62488423968461 0.62488423968461 0.87511576031539 15.999 > 5 30 O 0.62488423968461 0.87511576031539 0.62488423968461 15.999 > 6 31 O 0.37488423968461 0.62511576031539 0.62511576031539 15.999 > 7 32 O 0.87511576031539 0.87511576031539 0.87511576031539 15.999 > 8 33 Mg 0.12500000000000 0.12500000000000 0.62500000000000 24.305 > 33 34 Mg 0.87500000000000 0.87500000000000 0.62500000000000 24.305 > 34 35 Mg 0.62500000000000 0.87500000000000 0.87500000000000 24.305 > 35 36 Mg 0.37500000000000 0.12500000000000 0.87500000000000 24.305 > 36 37 Mg 0.12500000000000 0.62500000000000 0.12500000000000 24.305 > 33 38 Mg 0.87500000000000 0.37500000000000 0.12500000000000 24.305 > 34 39 Mg 0.62500000000000 0.37500000000000 0.37500000000000 24.305 > 35 40 Mg 0.37500000000000 0.62500000000000 0.37500000000000 24.305 > 36 41 Mg 0.62500000000000 0.12500000000000 0.12500000000000 24.305 > 33 42 Mg 0.37500000000000 0.87500000000000 0.12500000000000 24.305 > 34 43 Mg 0.12500000000000 0.87500000000000 0.37500000000000 24.305 > 35 44 Mg 0.87500000000000 0.12500000000000 0.37500000000000 24.305 > 36 45 Mg 0.62500000000000 0.62500000000000 0.62500000000000 24.305 > 33 46 Mg 0.37500000000000 0.37500000000000 0.62500000000000 24.305 > 34 47 Mg 0.12500000000000 0.37500000000000 0.87500000000000 24.305 > 35 48 Mg 0.87500000000000 0.62500000000000 0.87500000000000 24.305 > 36 49 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 49 50 Ge 0.25000000000000 0.75000000000000 0.75000000000000 72.640 > 50 51 Ge 0.00000000000000 0.50000000000000 0.50000000000000 72.640 > 49 52 Ge 0.25000000000000 0.25000000000000 0.25000000000000 72.640 > 50 53 Ge 0.50000000000000 0.00000000000000 0.50000000000000 72.640 > 49 54 Ge 0.75000000000000 0.75000000000000 0.25000000000000 72.640 > 50 55 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 49 56 Ge 0.75000000000000 0.25000000000000 0.75000000000000 72.640 > 50 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4215698 0.0000000 0.0000000 0.0000000 3.4215698 0.0000000 0.0000000 0.0000000 3.4215698 -------------------------- Born effective charges -------------------------- 1 O -1.8795260 0.3228597 0.3228597 0.3228597 -1.8795260 -0.3228597 0.3228597 -0.3228597 -1.8795260 2 O -1.8795260 0.3228597 -0.3228597 0.3228597 -1.8795260 0.3228597 -0.3228597 0.3228597 -1.8795260 3 O -1.8795260 -0.3228597 -0.3228597 -0.3228597 -1.8795260 -0.3228597 -0.3228597 -0.3228597 -1.8795260 4 O -1.8795260 -0.3228597 0.3228597 -0.3228597 -1.8795260 0.3228597 0.3228597 0.3228597 -1.8795260 5 O -1.8795260 -0.3228597 0.3228597 -0.3228597 -1.8795260 0.3228597 0.3228597 0.3228597 -1.8795260 6 O -1.8795260 0.3228597 -0.3228597 0.3228597 -1.8795260 0.3228597 -0.3228597 0.3228597 -1.8795260 7 O -1.8795260 0.3228597 0.3228597 0.3228597 -1.8795260 -0.3228597 0.3228597 -0.3228597 -1.8795260 8 O -1.8795260 -0.3228597 -0.3228597 -0.3228597 -1.8795260 -0.3228597 -0.3228597 -0.3228597 -1.8795260 9 Mg 2.1521599 -0.1988611 -0.1988611 -0.1988611 2.1521599 -0.1988611 -0.1988611 -0.1988611 2.1521599 10 Mg 2.1521599 -0.1988611 0.1988611 -0.1988611 2.1521599 0.1988611 0.1988611 0.1988611 2.1521599 11 Mg 2.1521599 0.1988611 0.1988611 0.1988611 2.1521599 -0.1988611 0.1988611 -0.1988611 2.1521599 12 Mg 2.1521599 0.1988611 -0.1988611 0.1988611 2.1521599 0.1988611 -0.1988611 0.1988611 2.1521599 13 Ge 3.2137842 0.0000000 0.0000000 0.0000000 3.2137842 0.0000000 0.0000000 0.0000000 3.2137842 14 Ge 3.2137842 0.0000000 0.0000000 0.0000000 3.2137842 0.0000000 0.0000000 0.0000000 3.2137842 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 49, 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 (xyz) -0.00000007 (xyz) -0.00000007 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:51:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:51:24]------------------------- 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 4.134342800000001 4.134342800000001 b 4.134342800000001 0.000000000000000 4.134342800000001 c 4.134342800000001 4.134342800000001 0.000000000000000 Atomic positions (fractional): 1 O 0.37465271905382 0.87511576031539 0.87511576031539 15.999 2 O 0.37488423968461 0.87534728094618 0.37488423968461 15.999 3 O 0.37488423968461 0.37488423968461 0.37488423968461 15.999 4 O 0.37488423968461 0.37488423968461 0.87534728094618 15.999 5 O 0.87511576031539 0.87511576031539 0.37465271905382 15.999 6 O 0.87511576031539 0.37465271905382 0.87511576031539 15.999 7 O 0.87534728094618 0.37488423968461 0.37488423968461 15.999 8 O 0.87511576031539 0.87511576031539 0.87511576031539 15.999 9 Mg 0.62500000000000 0.62500000000000 0.62500000000000 24.305 10 Mg 0.62500000000000 0.62500000000000 0.12500000000000 24.305 11 Mg 0.12500000000000 0.62500000000000 0.62500000000000 24.305 12 Mg 0.62500000000000 0.12500000000000 0.62500000000000 24.305 13 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 14 Ge 0.25000000000000 0.25000000000000 0.25000000000000 72.640 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.268685600000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.268685600000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.268685600000001 Atomic positions (fractional): 1 O 0.37511576031539 0.12488423968461 0.62488423968461 15.999 > 1 2 O 0.12511576031539 0.87488423968461 0.62511576031539 15.999 > 2 3 O 0.37488423968461 0.87488423968461 0.87488423968461 15.999 > 3 4 O 0.62511576031539 0.12511576031539 0.87488423968461 15.999 > 4 5 O 0.12488423968461 0.12488423968461 0.87511576031539 15.999 > 5 6 O 0.12488423968461 0.37511576031539 0.62488423968461 15.999 > 6 7 O 0.87488423968461 0.12511576031539 0.62511576031539 15.999 > 7 8 O 0.37511576031539 0.37511576031539 0.87511576031539 15.999 > 8 9 O 0.37511576031539 0.62488423968461 0.12488423968461 15.999 > 1 10 O 0.12511576031539 0.37488423968461 0.12511576031539 15.999 > 2 11 O 0.37488423968461 0.37488423968461 0.37488423968461 15.999 > 3 12 O 0.62511576031539 0.62511576031539 0.37488423968461 15.999 > 4 13 O 0.12488423968461 0.62488423968461 0.37511576031539 15.999 > 5 14 O 0.12488423968461 0.87511576031539 0.12488423968461 15.999 > 6 15 O 0.87488423968461 0.62511576031539 0.12511576031539 15.999 > 7 16 O 0.37511576031539 0.87511576031539 0.37511576031539 15.999 > 8 17 O 0.87511576031539 0.12488423968461 0.12488423968461 15.999 > 1 18 O 0.62511576031539 0.87488423968461 0.12511576031539 15.999 > 2 19 O 0.87488423968461 0.87488423968461 0.37488423968461 15.999 > 3 20 O 0.12511576031539 0.12511576031539 0.37488423968461 15.999 > 4 21 O 0.62488423968461 0.12488423968461 0.37511576031539 15.999 > 5 22 O 0.62488423968461 0.37511576031539 0.12488423968461 15.999 > 6 23 O 0.37488423968461 0.12511576031539 0.12511576031539 15.999 > 7 24 O 0.87511576031539 0.37511576031539 0.37511576031539 15.999 > 8 25 O 0.87511576031539 0.62488423968461 0.62488423968461 15.999 > 1 26 O 0.62511576031539 0.37488423968461 0.62511576031539 15.999 > 2 27 O 0.87488423968461 0.37488423968461 0.87488423968461 15.999 > 3 28 O 0.12511576031539 0.62511576031539 0.87488423968461 15.999 > 4 29 O 0.62488423968461 0.62488423968461 0.87511576031539 15.999 > 5 30 O 0.62488423968461 0.87511576031539 0.62488423968461 15.999 > 6 31 O 0.37488423968461 0.62511576031539 0.62511576031539 15.999 > 7 32 O 0.87511576031539 0.87511576031539 0.87511576031539 15.999 > 8 33 Mg 0.12500000000000 0.12500000000000 0.62500000000000 24.305 > 33 34 Mg 0.87500000000000 0.87500000000000 0.62500000000000 24.305 > 34 35 Mg 0.62500000000000 0.87500000000000 0.87500000000000 24.305 > 35 36 Mg 0.37500000000000 0.12500000000000 0.87500000000000 24.305 > 36 37 Mg 0.12500000000000 0.62500000000000 0.12500000000000 24.305 > 33 38 Mg 0.87500000000000 0.37500000000000 0.12500000000000 24.305 > 34 39 Mg 0.62500000000000 0.37500000000000 0.37500000000000 24.305 > 35 40 Mg 0.37500000000000 0.62500000000000 0.37500000000000 24.305 > 36 41 Mg 0.62500000000000 0.12500000000000 0.12500000000000 24.305 > 33 42 Mg 0.37500000000000 0.87500000000000 0.12500000000000 24.305 > 34 43 Mg 0.12500000000000 0.87500000000000 0.37500000000000 24.305 > 35 44 Mg 0.87500000000000 0.12500000000000 0.37500000000000 24.305 > 36 45 Mg 0.62500000000000 0.62500000000000 0.62500000000000 24.305 > 33 46 Mg 0.37500000000000 0.37500000000000 0.62500000000000 24.305 > 34 47 Mg 0.12500000000000 0.37500000000000 0.87500000000000 24.305 > 35 48 Mg 0.87500000000000 0.62500000000000 0.87500000000000 24.305 > 36 49 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 49 50 Ge 0.25000000000000 0.75000000000000 0.75000000000000 72.640 > 50 51 Ge 0.00000000000000 0.50000000000000 0.50000000000000 72.640 > 49 52 Ge 0.25000000000000 0.25000000000000 0.25000000000000 72.640 > 50 53 Ge 0.50000000000000 0.00000000000000 0.50000000000000 72.640 > 49 54 Ge 0.75000000000000 0.75000000000000 0.25000000000000 72.640 > 50 55 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 49 56 Ge 0.75000000000000 0.25000000000000 0.75000000000000 72.640 > 50 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4215698 0.0000000 0.0000000 0.0000000 3.4215698 0.0000000 0.0000000 0.0000000 3.4215698 -------------------------- Born effective charges -------------------------- 1 O -1.8795260 0.3228597 0.3228597 0.3228597 -1.8795260 -0.3228597 0.3228597 -0.3228597 -1.8795260 2 O -1.8795260 0.3228597 -0.3228597 0.3228597 -1.8795260 0.3228597 -0.3228597 0.3228597 -1.8795260 3 O -1.8795260 -0.3228597 -0.3228597 -0.3228597 -1.8795260 -0.3228597 -0.3228597 -0.3228597 -1.8795260 4 O -1.8795260 -0.3228597 0.3228597 -0.3228597 -1.8795260 0.3228597 0.3228597 0.3228597 -1.8795260 5 O -1.8795260 -0.3228597 0.3228597 -0.3228597 -1.8795260 0.3228597 0.3228597 0.3228597 -1.8795260 6 O -1.8795260 0.3228597 -0.3228597 0.3228597 -1.8795260 0.3228597 -0.3228597 0.3228597 -1.8795260 7 O -1.8795260 0.3228597 0.3228597 0.3228597 -1.8795260 -0.3228597 0.3228597 -0.3228597 -1.8795260 8 O -1.8795260 -0.3228597 -0.3228597 -0.3228597 -1.8795260 -0.3228597 -0.3228597 -0.3228597 -1.8795260 9 Mg 2.1521599 -0.1988611 -0.1988611 -0.1988611 2.1521599 -0.1988611 -0.1988611 -0.1988611 2.1521599 10 Mg 2.1521599 -0.1988611 0.1988611 -0.1988611 2.1521599 0.1988611 0.1988611 0.1988611 2.1521599 11 Mg 2.1521599 0.1988611 0.1988611 0.1988611 2.1521599 -0.1988611 0.1988611 -0.1988611 2.1521599 12 Mg 2.1521599 0.1988611 -0.1988611 0.1988611 2.1521599 0.1988611 -0.1988611 0.1988611 2.1521599 13 Ge 3.2137842 0.0000000 0.0000000 0.0000000 3.2137842 0.0000000 0.0000000 0.0000000 3.2137842 14 Ge 3.2137842 0.0000000 0.0000000 0.0000000 3.2137842 0.0000000 0.0000000 0.0000000 3.2137842 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000007 (xyz) -0.00000007 (xyz) -0.00000007 (xzy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.80, Number of G-points: 307, Lambda: 0.15 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 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 6.063 ( 0.000 0.000 0.000) 0.000 6.063 ( -0.000 0.000 0.000) 0.000 6.063 ( -0.000 0.000 -0.000) 0.000 6.146 ( -0.000 0.000 0.000) 0.000 6.146 ( 0.000 0.000 -0.000) 0.000 6.146 ( 0.000 0.000 0.000) 0.000 7.625 ( 0.000 -0.000 -0.000) 0.000 7.625 ( 0.000 -0.000 -0.000) 0.000 7.625 ( -0.000 0.000 0.000) 0.000 9.733 ( 0.000 -0.000 -0.000) 0.000 9.733 ( -0.000 0.000 0.000) 0.000 9.733 ( 0.000 0.000 -0.000) 0.000 9.875 ( 0.000 0.000 -0.000) 0.000 9.875 ( 0.000 -0.000 -0.000) 0.000 9.991 ( 0.000 0.000 0.000) 0.000 9.991 ( 0.000 -0.000 0.000) 0.000 11.872 ( 0.000 0.000 0.000) 0.000 11.872 ( 0.000 -0.000 0.000) 0.000 11.872 ( -0.000 -0.000 0.000) 0.000 12.565 ( -0.000 0.000 0.000) 0.000 12.565 ( -0.000 0.000 -0.000) 0.000 12.565 ( 0.000 0.000 -0.000) 0.000 14.153 ( 0.000 0.000 -0.000) 0.000 14.153 ( 0.000 0.000 -0.000) 0.000 14.153 ( 0.000 0.000 -0.000) 0.000 14.903 ( 0.000 0.000 0.000) 0.000 14.903 ( 0.000 0.000 0.000) 0.000 14.903 ( -0.000 0.000 0.000) 0.000 15.053 ( -0.000 0.000 0.000) 0.000 15.053 ( 0.000 0.000 0.000) 0.000 16.169 ( -0.000 0.000 -0.000) 0.000 19.134 ( 0.000 -0.000 -0.000) 0.000 19.134 ( -0.000 0.000 0.000) 0.000 19.134 ( -0.000 0.000 0.000) 0.000 19.194 ( 0.000 -0.000 0.000) 0.000 19.194 ( 0.000 0.000 -0.000) 0.000 19.194 ( -0.000 0.000 0.000) 0.000 21.994 ( 0.000 -0.000 -0.000) 0.000 22.326 ( 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( -24.638 24.638 24.638) 42.675 0.899 ( -24.638 24.638 24.638) 42.675 1.763 ( -48.042 48.042 48.042) 83.211 5.969 ( 4.834 -4.834 -4.834) 8.372 5.969 ( 4.834 -4.834 -4.834) 8.372 6.030 ( 1.756 -1.756 -1.756) 3.041 6.156 ( -0.464 0.464 0.464) 0.804 6.266 ( -5.965 5.965 5.965) 10.332 6.266 ( -5.965 5.965 5.965) 10.332 7.558 ( 3.000 -3.000 -3.000) 5.196 7.558 ( 3.000 -3.000 -3.000) 5.196 7.912 ( -7.517 7.517 7.517) 13.020 9.833 ( -5.330 5.330 5.330) 9.232 9.867 ( -6.509 6.509 6.509) 11.274 9.867 ( -6.509 6.509 6.509) 11.274 9.952 ( -4.102 4.102 4.102) 7.104 9.952 ( -4.102 4.102 4.102) 7.104 10.088 ( -5.448 5.448 5.448) 9.436 10.088 ( -5.448 5.448 5.448) 9.436 11.842 ( 1.593 -1.593 -1.593) 2.759 11.842 ( 1.593 -1.593 -1.593) 2.759 12.532 ( 1.813 -1.813 -1.813) 3.140 12.587 ( -1.225 1.225 1.225) 2.123 12.587 ( -1.225 1.225 1.225) 2.123 13.562 ( 19.112 -19.112 -19.112) 33.103 13.989 ( 8.090 -8.090 -8.090) 14.013 13.989 ( 8.090 -8.090 -8.090) 14.013 14.898 ( 1.683 -1.683 -1.683) 2.914 14.898 ( 1.683 -1.683 -1.683) 2.914 15.084 ( -2.326 2.326 2.326) 4.029 15.084 ( -2.326 2.326 2.326) 4.029 15.096 ( -6.598 6.598 6.598) 11.428 15.278 ( -1.897 1.897 1.897) 3.286 16.087 ( 3.905 -3.905 -3.905) 6.763 19.137 ( -0.209 0.209 0.209) 0.361 19.137 ( -0.209 0.209 0.209) 0.361 19.208 ( -0.695 0.695 0.695) 1.203 19.208 ( -0.695 0.695 0.695) 1.203 19.325 ( -6.907 6.907 6.907) 11.964 21.976 ( 1.048 -1.048 -1.048) 1.816 22.353 ( -1.439 1.439 1.439) 2.492 23.338 ( 0.745 -0.745 -0.745) 1.290 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( -23.967 23.967 23.967) 41.512 1.782 ( -23.967 23.967 23.967) 41.512 3.464 ( -45.385 45.385 45.385) 78.609 5.720 ( 8.880 -8.880 -8.880) 15.380 5.720 ( 8.880 -8.880 -8.880) 15.380 5.949 ( 2.508 -2.508 -2.508) 4.343 6.171 ( -0.225 0.225 0.225) 0.389 6.506 ( -5.589 5.589 5.589) 9.681 6.506 ( -5.589 5.589 5.589) 9.681 7.505 ( -2.022 2.022 2.022) 3.502 7.505 ( -2.022 2.022 2.022) 3.502 8.284 ( -12.435 12.435 12.435) 21.539 10.078 ( -2.627 2.627 2.627) 4.550 10.078 ( -2.627 2.627 2.627) 4.550 10.098 ( -8.890 8.890 8.890) 15.399 10.154 ( -8.026 8.026 8.026) 13.901 10.154 ( -8.026 8.026 8.026) 13.901 10.420 ( -12.359 12.359 12.359) 21.406 10.420 ( -12.359 12.359 12.359) 21.406 11.768 ( 2.126 -2.126 -2.126) 3.682 11.768 ( 2.126 -2.126 -2.126) 3.682 12.434 ( 3.535 -3.535 -3.535) 6.122 12.646 ( -1.800 1.800 1.800) 3.118 12.646 ( -1.800 1.800 1.800) 3.118 12.751 ( 24.715 -24.715 -24.715) 42.808 13.634 ( 10.766 -10.766 -10.766) 18.647 13.634 ( 10.766 -10.766 -10.766) 18.647 14.767 ( 5.064 -5.064 -5.064) 8.772 14.767 ( 5.064 -5.064 -5.064) 8.772 15.190 ( -2.863 2.863 2.863) 4.959 15.190 ( -2.863 2.863 2.863) 4.959 15.227 ( 0.494 -0.494 -0.494) 0.855 15.345 ( -1.824 1.824 1.824) 3.159 15.963 ( 1.907 -1.907 -1.907) 3.303 19.150 ( -0.464 0.464 0.464) 0.804 19.150 ( -0.464 0.464 0.464) 0.804 19.239 ( -0.967 0.967 0.967) 1.676 19.239 ( -0.967 0.967 0.967) 1.676 19.664 ( -11.340 11.340 11.340) 19.641 21.908 ( 2.939 -2.939 -2.939) 5.091 22.423 ( -2.260 2.260 2.260) 3.915 23.307 ( 0.779 -0.779 -0.779) 1.349 ======================= Grid point 3 (4/47) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.632 ( -22.788 22.788 22.788) 39.469 2.632 ( -22.788 22.788 22.788) 39.469 5.024 ( -39.930 39.930 39.930) 69.161 5.327 ( 12.727 -12.727 -12.727) 22.044 5.327 ( 12.727 -12.727 -12.727) 22.044 5.861 ( 2.180 -2.180 -2.180) 3.776 6.166 ( 0.464 -0.464 -0.464) 0.804 6.583 ( 0.899 -0.899 -0.899) 1.557 6.583 ( 0.899 -0.899 -0.899) 1.557 7.801 ( -13.721 13.721 13.721) 23.766 7.801 ( -13.721 13.721 13.721) 23.766 8.766 ( -13.410 13.410 13.410) 23.226 10.058 ( 3.995 -3.995 -3.995) 6.919 10.058 ( 3.995 -3.995 -3.995) 6.919 10.446 ( -9.837 9.837 9.837) 17.038 10.473 ( -8.995 8.995 8.995) 15.580 10.473 ( -8.995 8.995 8.995) 15.580 10.883 ( -11.487 11.487 11.487) 19.896 10.883 ( -11.487 11.487 11.487) 19.896 11.739 ( -1.599 1.599 1.599) 2.770 11.739 ( -1.599 1.599 1.599) 2.770 11.811 ( 26.554 -26.554 -26.554) 45.993 12.280 ( 4.810 -4.810 -4.810) 8.332 12.688 ( 0.125 -0.125 -0.125) 0.216 12.688 ( 0.125 -0.125 -0.125) 0.216 13.255 ( 9.417 -9.417 -9.417) 16.310 13.255 ( 9.417 -9.417 -9.417) 16.310 14.559 ( 6.016 -6.016 -6.016) 10.420 14.559 ( 6.016 -6.016 -6.016) 10.420 15.060 ( 6.948 -6.948 -6.948) 12.034 15.271 ( -1.528 1.528 1.528) 2.647 15.271 ( -1.528 1.528 1.528) 2.647 15.439 ( -2.841 2.841 2.841) 4.921 15.946 ( -0.209 0.209 0.209) 0.362 19.169 ( -0.542 0.542 0.542) 0.939 19.169 ( -0.542 0.542 0.542) 0.939 19.273 ( -0.855 0.855 0.855) 1.480 19.273 ( -0.855 0.855 0.855) 1.480 20.117 ( -13.291 13.291 13.291) 23.021 21.748 ( 6.032 -6.032 -6.032) 10.448 22.508 ( -2.301 2.301 2.301) 3.986 23.289 ( 0.190 -0.190 -0.190) 0.329 ======================= Grid point 4 (5/47) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.430 ( -21.082 21.082 21.082) 36.515 3.430 ( -21.082 21.082 21.082) 36.515 4.801 ( 16.147 -16.147 -16.147) 27.967 4.801 ( 16.147 -16.147 -16.147) 27.967 5.798 ( 1.214 -1.214 -1.214) 2.102 6.127 ( -1.209 1.209 1.209) 2.094 6.300 ( -25.908 25.908 25.908) 44.875 6.522 ( 1.671 -1.671 -1.671) 2.894 6.522 ( 1.671 -1.671 -1.671) 2.894 8.388 ( -17.010 17.010 17.010) 29.463 8.388 ( -17.010 17.010 17.010) 29.463 9.210 ( -10.471 10.471 10.471) 18.136 9.784 ( 10.576 -10.576 -10.576) 18.318 9.784 ( 10.576 -10.576 -10.576) 18.318 10.768 ( -6.620 6.620 6.620) 11.466 10.768 ( -6.620 6.620 6.620) 11.466 10.771 ( -7.374 7.374 7.374) 12.772 10.887 ( 22.836 -22.836 -22.836) 39.553 11.150 ( -3.175 3.175 3.175) 5.499 11.150 ( -3.175 3.175 3.175) 5.499 11.946 ( -9.139 9.139 9.139) 15.829 11.946 ( -9.139 9.139 9.139) 15.829 12.105 ( 4.402 -4.402 -4.402) 7.625 12.599 ( 4.663 -4.663 -4.663) 8.077 12.599 ( 4.663 -4.663 -4.663) 8.077 12.991 ( 5.056 -5.056 -5.056) 8.757 12.991 ( 5.056 -5.056 -5.056) 8.757 14.366 ( 4.114 -4.114 -4.114) 7.126 14.366 ( 4.114 -4.114 -4.114) 7.126 14.821 ( 5.314 -5.314 -5.314) 9.205 15.305 ( -0.454 0.454 0.454) 0.786 15.305 ( -0.454 0.454 0.454) 0.786 15.529 ( -1.920 1.920 1.920) 3.326 15.948 ( 0.114 -0.114 -0.114) 0.197 19.186 ( -0.360 0.360 0.360) 0.623 19.186 ( -0.360 0.360 0.360) 0.623 19.298 ( -0.487 0.487 0.487) 0.844 19.298 ( -0.487 0.487 0.487) 0.844 20.606 ( -13.339 13.339 13.339) 23.103 21.467 ( 9.347 -9.347 -9.347) 16.190 22.579 ( -1.470 1.470 1.470) 2.546 23.290 ( -0.171 0.171 0.171) 0.296 ======================= Grid point 5 (6/47) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.112 ( 0.000 -0.000 -0.000) 0.000 4.112 ( 0.000 -0.000 -0.000) 0.000 4.208 ( -0.000 0.000 0.000) 0.000 4.208 ( -0.000 0.000 0.000) 0.000 5.776 ( -0.000 0.000 0.000) 0.000 6.121 ( -0.000 0.000 0.000) 0.000 6.489 ( -0.000 0.000 0.000) 0.000 6.489 ( -0.000 0.000 0.000) 0.000 6.847 ( 0.000 -0.000 -0.000) 0.000 8.820 ( -0.000 0.000 0.000) 0.000 8.820 ( -0.000 0.000 0.000) 0.000 9.445 ( -0.000 0.000 0.000) 0.000 9.471 ( -0.000 0.000 0.000) 0.000 9.471 ( -0.000 0.000 0.000) 0.000 10.384 ( -0.000 0.000 0.000) 0.000 10.901 ( -0.000 0.000 0.000) 0.000 10.901 ( -0.000 0.000 0.000) 0.000 10.919 ( -0.000 0.000 0.000) 0.000 11.190 ( -0.000 0.000 0.000) 0.000 11.190 ( -0.000 0.000 0.000) 0.000 12.012 ( -0.000 0.000 0.000) 0.000 12.211 ( -0.000 0.000 0.000) 0.000 12.211 ( -0.000 0.000 0.000) 0.000 12.440 ( -0.000 0.000 0.000) 0.000 12.440 ( -0.000 0.000 0.000) 0.000 12.890 ( 0.000 -0.000 -0.000) 0.000 12.890 ( 0.000 -0.000 -0.000) 0.000 14.288 ( -0.000 0.000 0.000) 0.000 14.288 ( -0.000 0.000 0.000) 0.000 14.718 ( -0.000 0.000 0.000) 0.000 15.312 ( -0.000 0.000 0.000) 0.000 15.312 ( -0.000 0.000 0.000) 0.000 15.565 ( -0.000 0.000 0.000) 0.000 15.944 ( -0.000 0.000 0.000) 0.000 19.193 ( -0.000 0.000 0.000) 0.000 19.193 ( -0.000 0.000 0.000) 0.000 19.307 ( -0.000 0.000 0.000) 0.000 19.307 ( -0.000 0.000 0.000) 0.000 21.028 ( -0.000 0.000 0.000) 0.000 21.119 ( 0.000 -0.000 -0.000) 0.000 22.607 ( -0.000 0.000 0.000) 0.000 23.295 ( -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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 0.000 -0.000 49.231) 49.231 1.209 ( 0.000 -0.000 49.231) 49.231 1.839 ( 0.000 -0.000 75.821) 75.821 5.983 ( -0.000 0.000 -2.451) 2.451 5.983 ( -0.000 0.000 -2.451) 2.451 6.002 ( -0.000 0.000 -10.029) 10.029 6.228 ( 0.000 -0.000 13.199) 13.199 6.252 ( 0.000 -0.000 4.485) 4.485 6.252 ( 0.000 -0.000 4.485) 4.485 7.590 ( -0.000 0.000 -1.983) 1.983 7.590 ( -0.000 0.000 -1.983) 1.983 7.817 ( 0.000 -0.000 3.806) 3.806 9.681 ( -0.000 0.000 -4.131) 4.131 9.872 ( -0.000 0.000 -0.255) 0.255 9.988 ( -0.000 0.000 -0.458) 0.458 10.010 ( 0.000 -0.000 21.487) 21.487 10.010 ( 0.000 -0.000 21.487) 21.487 10.128 ( 0.000 -0.000 20.162) 20.162 10.229 ( 0.000 -0.000 17.673) 17.673 11.867 ( -0.000 0.000 -0.787) 0.787 11.867 ( -0.000 0.000 -0.787) 0.787 12.536 ( -0.000 0.000 -2.380) 2.380 12.536 ( -0.000 0.000 -2.380) 2.380 12.637 ( 0.000 -0.000 5.868) 5.868 13.777 ( -0.000 0.000 -23.739) 23.739 13.777 ( -0.000 0.000 -23.739) 23.739 13.816 ( -0.000 0.000 -13.174) 13.174 14.679 ( -0.000 0.000 -16.580) 16.580 15.002 ( -0.000 0.000 -4.211) 4.211 15.068 ( -0.000 0.000 -0.696) 0.696 15.154 ( 0.000 -0.000 14.034) 14.034 15.154 ( 0.000 -0.000 14.034) 14.034 15.249 ( 0.000 -0.000 0.887) 0.887 16.056 ( -0.000 0.000 -8.536) 8.536 19.126 ( -0.000 0.000 -0.504) 0.504 19.126 ( -0.000 0.000 -0.504) 0.504 19.217 ( 0.000 -0.000 1.710) 1.710 19.217 ( 0.000 -0.000 1.710) 1.710 19.394 ( 0.000 -0.000 15.707) 15.707 21.974 ( -0.000 0.000 -1.465) 1.465 22.357 ( 0.000 -0.000 1.909) 1.909 23.314 ( -0.000 0.000 -3.007) 3.007 ======================= Grid point 13 (8/47) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( -4.502 4.502 47.053) 47.482 1.903 ( -8.615 8.615 44.428) 46.068 3.178 ( -30.390 30.390 63.882) 76.993 5.735 ( 7.287 -7.287 -9.106) 13.751 5.899 ( 5.741 -5.741 -1.544) 8.265 6.094 ( -4.755 4.755 -2.454) 7.158 6.135 ( 8.720 -8.720 6.186) 13.796 6.372 ( -6.452 6.452 4.139) 10.019 6.530 ( -4.754 4.754 11.831) 13.607 7.444 ( 5.148 -5.148 -3.463) 8.062 7.571 ( -0.387 0.387 3.494) 3.536 8.100 ( -13.479 13.479 8.265) 20.776 9.746 ( -9.567 9.567 -6.809) 15.147 9.936 ( -4.835 4.835 -0.232) 6.841 10.049 ( -6.084 6.084 0.186) 8.606 10.287 ( 1.277 -1.277 23.674) 23.743 10.364 ( -4.516 4.516 25.567) 26.353 10.407 ( 2.389 -2.389 23.638) 23.878 10.516 ( -5.067 5.067 25.063) 26.068 11.796 ( 3.269 -3.269 -1.998) 5.037 11.821 ( 2.050 -2.050 -2.353) 3.733 12.469 ( 2.445 -2.445 -3.453) 4.887 12.511 ( -1.053 1.053 -5.599) 5.794 12.732 ( -0.474 0.474 8.370) 8.397 13.070 ( 22.099 -22.099 -20.376) 37.308 13.454 ( 2.404 -2.404 -23.521) 23.766 13.747 ( 0.948 -0.948 -16.807) 16.860 14.508 ( -4.570 4.570 -22.745) 23.646 14.884 ( 4.295 -4.295 -5.306) 8.065 15.063 ( -1.667 1.667 -2.655) 3.551 15.294 ( -1.425 1.425 5.310) 5.679 15.311 ( 0.217 -0.217 10.698) 10.703 15.327 ( -0.644 0.644 4.799) 4.885 15.926 ( 0.567 -0.567 -8.333) 8.372 19.127 ( -0.584 0.584 -0.580) 1.010 19.148 ( -1.823 1.823 -0.679) 2.667 19.218 ( 0.969 -0.969 1.764) 2.234 19.245 ( -0.334 0.334 2.014) 2.069 19.676 ( -4.625 4.625 20.400) 21.423 21.941 ( 1.477 -1.477 -1.514) 2.581 22.394 ( -1.540 1.540 0.867) 2.344 23.277 ( -0.421 0.421 -3.833) 3.879 ======================= Grid point 14 (9/47) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( -11.630 11.630 41.679) 44.807 2.654 ( -11.633 11.633 38.252) 41.640 4.671 ( -33.506 33.506 51.822) 70.220 5.419 ( 10.411 -10.411 -8.115) 16.811 5.629 ( 14.148 -14.148 -3.809) 20.368 6.010 ( 7.353 -7.353 6.125) 12.069 6.135 ( -1.428 1.428 -2.332) 3.084 6.597 ( -3.459 3.459 6.465) 8.107 6.646 ( 2.343 -2.343 2.617) 4.222 7.400 ( -9.056 9.056 -5.307) 13.863 7.825 ( -9.660 9.660 18.868) 23.294 8.581 ( -15.188 15.188 11.630) 24.425 9.823 ( -4.638 4.638 -14.264) 15.700 10.135 ( -12.097 12.097 1.272) 17.156 10.293 ( -12.395 12.395 1.123) 17.566 10.433 ( 10.049 -10.049 17.887) 22.845 10.615 ( -0.315 0.315 19.126) 19.131 10.798 ( -5.792 5.792 22.769) 24.197 10.972 ( -4.304 4.304 22.866) 23.662 11.724 ( 0.145 -0.145 -0.102) 0.229 11.739 ( 1.043 -1.043 -2.641) 3.025 12.141 ( 21.093 -21.093 -19.089) 35.415 12.344 ( 4.250 -4.250 -3.465) 6.937 12.591 ( 1.875 -1.875 -3.881) 4.700 12.842 ( 1.027 -1.027 9.698) 9.807 13.124 ( 3.152 -3.152 -18.663) 19.188 13.447 ( 7.422 -7.422 -12.592) 16.393 14.310 ( -3.711 3.711 -26.697) 27.208 14.681 ( 6.300 -6.300 -6.378) 10.958 15.092 ( -3.952 3.952 -4.080) 6.920 15.256 ( 7.790 -7.790 0.762) 11.043 15.391 ( 1.721 -1.721 6.415) 6.861 15.410 ( -3.108 3.108 3.532) 5.639 15.883 ( -2.687 2.687 -4.229) 5.686 19.139 ( -1.032 1.032 -0.677) 1.608 19.177 ( -0.561 0.561 0.217) 0.822 19.227 ( -1.150 1.150 -0.457) 1.690 19.278 ( -0.365 0.365 1.911) 1.980 20.086 ( -7.495 7.495 22.085) 24.496 21.847 ( 5.178 -5.178 -1.695) 7.517 22.447 ( -2.982 2.982 -1.320) 4.419 23.249 ( -1.154 1.154 -3.798) 4.134 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.341 ( -13.592 13.592 38.057) 42.636 3.376 ( -12.768 12.768 31.887) 36.645 5.026 ( 15.544 -15.544 -5.248) 22.601 5.139 ( 20.011 -20.011 -7.838) 29.365 5.927 ( 5.883 -5.883 6.546) 10.587 5.966 ( -27.112 27.112 34.279) 51.431 6.125 ( -1.189 1.189 -2.502) 3.015 6.569 ( 3.455 -3.455 -0.523) 4.914 6.644 ( 4.785 -4.785 9.050) 11.300 7.792 ( -25.522 25.522 -3.943) 36.308 8.392 ( -13.044 13.044 23.910) 30.199 9.064 ( -12.507 12.507 10.796) 20.722 9.630 ( 2.306 -2.306 -20.463) 20.721 10.227 ( 18.259 -18.259 4.992) 26.301 10.482 ( -13.993 13.993 1.022) 19.816 10.619 ( -12.407 12.407 0.784) 17.563 10.817 ( 0.876 -0.876 4.169) 4.349 10.990 ( 8.124 -8.124 -11.470) 16.235 11.106 ( -2.415 2.415 8.897) 9.530 11.481 ( 15.089 -15.089 10.340) 23.712 11.790 ( -5.623 5.623 4.052) 8.925 12.014 ( -6.033 6.033 20.554) 22.254 12.198 ( 5.247 -5.247 -0.633) 7.447 12.495 ( 1.645 -1.645 -8.244) 8.566 12.840 ( 5.850 -5.850 -0.373) 8.281 12.920 ( 1.526 -1.526 -1.979) 2.928 13.141 ( 7.464 -7.464 -7.253) 12.807 14.074 ( -5.061 5.061 -27.505) 28.421 14.451 ( 5.725 -5.725 -6.093) 10.133 15.054 ( 9.048 -9.048 2.474) 13.033 15.151 ( -5.029 5.029 -4.341) 8.333 15.387 ( 2.596 -2.596 1.818) 4.097 15.522 ( -2.183 2.183 3.708) 4.825 15.902 ( -2.155 2.155 -3.397) 4.563 19.158 ( -1.171 1.171 -0.798) 1.838 19.182 ( -0.015 0.015 -0.302) 0.303 19.254 ( -1.950 1.950 -1.737) 3.259 19.305 ( -0.120 0.120 1.558) 1.567 20.550 ( -8.771 8.771 21.325) 24.670 21.637 ( 9.970 -9.970 -2.690) 14.354 22.501 ( -3.728 3.728 -3.409) 6.279 23.242 ( -1.913 1.913 -3.626) 4.524 ======================= Grid point 16 (11/47) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.033 ( -12.872 12.872 24.942) 30.878 4.108 ( -12.826 12.826 35.242) 39.636 4.495 ( 22.977 -22.977 -11.706) 34.538 4.535 ( 21.344 -21.344 -2.032) 30.254 5.884 ( 4.310 -4.310 6.722) 9.075 6.101 ( -0.680 0.680 -2.343) 2.532 6.506 ( 1.803 -1.803 1.172) 2.806 6.526 ( -0.519 0.519 3.008) 3.096 6.842 ( -4.904 4.904 14.739) 16.289 8.408 ( -25.441 25.441 -3.074) 36.110 8.777 ( 0.361 -0.361 -7.343) 7.361 9.397 ( -5.092 5.092 5.124) 8.838 9.427 ( -4.919 4.919 3.152) 7.637 9.704 ( 18.213 -18.213 -11.102) 28.048 10.441 ( 7.203 -7.203 -6.839) 12.269 10.774 ( -9.148 9.148 -1.939) 13.081 10.854 ( -5.584 5.584 -0.592) 7.919 10.991 ( 2.801 -2.801 7.431) 8.421 11.170 ( -1.009 1.009 -0.823) 1.648 11.363 ( 8.757 -8.757 10.095) 15.977 12.024 ( -6.717 6.717 2.376) 9.792 12.116 ( 2.062 -2.062 5.666) 6.372 12.229 ( 4.757 -4.757 -6.612) 9.432 12.506 ( -4.429 4.429 19.045) 20.048 12.696 ( 10.405 -10.405 4.844) 15.492 12.861 ( -0.396 0.396 -0.380) 0.677 12.911 ( 4.683 -4.683 -5.857) 8.841 13.949 ( -10.098 10.098 -21.723) 25.997 14.294 ( 1.965 -1.965 -3.529) 4.492 14.917 ( 5.453 -5.453 5.007) 9.195 15.232 ( -3.981 3.981 -0.450) 5.648 15.322 ( 2.132 -2.132 -2.453) 3.886 15.591 ( -0.047 0.047 2.778) 2.779 15.904 ( -1.600 1.600 -3.308) 4.008 19.174 ( -0.949 0.949 -0.844) 1.586 19.174 ( -0.330 0.330 -1.573) 1.641 19.273 ( -1.477 1.477 -2.144) 2.993 19.319 ( 0.320 -0.320 1.069) 1.161 20.995 ( -7.433 7.433 16.240) 19.345 21.317 ( 12.871 -12.871 -1.172) 18.239 22.536 ( -3.172 3.172 -5.009) 6.724 23.246 ( -2.031 2.031 -3.823) 4.782 ======================= Grid point 17 (12/47) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.745 ( 25.065 -25.065 -14.381) 38.254 3.943 ( 26.865 -26.865 1.054) 38.008 4.610 ( -13.026 13.026 17.148) 25.168 4.804 ( -10.943 10.943 31.417) 35.021 5.884 ( 2.546 -2.546 6.983) 7.856 6.101 ( -1.453 1.453 -2.242) 3.041 6.478 ( 7.836 -7.836 -10.523) 15.282 6.513 ( 0.196 -0.196 3.800) 3.810 6.737 ( 14.112 -14.112 3.373) 20.241 8.309 ( 10.567 -10.567 -30.631) 34.082 8.543 ( 5.600 -5.600 -23.541) 24.837 9.373 ( 8.675 -8.675 -1.436) 12.352 9.480 ( -10.291 10.291 -0.282) 14.557 9.840 ( -9.445 9.445 19.399) 23.553 10.606 ( -14.916 14.916 13.735) 25.172 10.801 ( 4.270 -4.270 -7.150) 9.359 10.855 ( 0.485 -0.485 -3.924) 3.984 10.882 ( 9.850 -9.850 -0.299) 13.933 11.201 ( -1.000 1.000 0.180) 1.425 11.282 ( 5.720 -5.720 6.329) 10.271 11.956 ( 6.649 -6.649 -10.194) 13.868 12.108 ( -0.526 0.526 5.952) 5.998 12.221 ( 3.278 -3.278 0.757) 4.697 12.431 ( 5.563 -5.563 -0.744) 7.902 12.775 ( 0.352 -0.352 9.992) 10.005 12.827 ( -2.450 2.450 0.635) 3.522 13.007 ( -5.497 5.497 8.993) 11.888 14.050 ( -14.349 14.349 -11.120) 23.140 14.278 ( -2.719 2.719 -0.774) 3.922 14.923 ( 0.283 -0.283 7.250) 7.261 15.238 ( 0.611 -0.611 -5.484) 5.552 15.326 ( -1.880 1.880 3.702) 4.558 15.585 ( 2.475 -2.475 1.122) 3.676 15.904 ( -1.686 1.686 -3.430) 4.177 19.162 ( -0.554 0.554 -2.148) 2.286 19.182 ( -0.447 0.447 -0.739) 0.972 19.273 ( -0.790 0.790 -2.489) 2.728 19.315 ( 0.822 -0.822 0.522) 1.274 20.849 ( 15.287 -15.287 -5.932) 22.419 21.438 ( -5.711 5.711 16.674) 18.527 22.530 ( -1.837 1.837 -5.827) 6.380 23.245 ( -1.782 1.782 -3.932) 4.670 ======================= Grid point 18 (13/47) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.940 ( 26.407 -26.407 -15.338) 40.372 3.266 ( 31.121 -31.121 3.215) 44.130 5.081 ( -12.712 12.712 9.210) 20.199 5.383 ( -7.980 7.980 25.854) 28.210 5.569 ( 37.466 -37.466 -27.466) 59.681 5.930 ( 1.050 -1.050 7.853) 7.992 6.118 ( -1.925 1.925 -3.626) 4.534 6.564 ( 0.386 -0.386 3.625) 3.666 6.712 ( 3.447 -3.447 13.219) 14.089 7.704 ( 8.211 -8.211 -27.184) 29.560 7.989 ( 10.654 -10.654 -24.943) 29.140 9.000 ( 16.388 -16.388 -5.124) 23.736 9.806 ( -11.107 11.107 -0.249) 15.709 10.201 ( -2.807 2.807 13.289) 13.870 10.520 ( 9.288 -9.288 -9.013) 15.930 10.562 ( 12.368 -12.368 -4.938) 18.175 10.723 ( 6.761 -6.761 -2.317) 9.838 10.920 ( 4.985 -4.985 -7.832) 10.538 11.143 ( 7.280 -7.280 -0.494) 10.307 11.486 ( -16.447 16.447 15.838) 28.140 11.816 ( -1.594 1.594 7.103) 7.452 11.884 ( 13.084 -13.084 -1.715) 18.583 12.246 ( -3.400 3.400 6.234) 7.873 12.503 ( -5.816 5.816 -4.241) 9.254 12.868 ( -4.668 4.668 -5.932) 8.875 12.899 ( -1.723 1.723 6.078) 6.548 13.298 ( -7.309 7.309 13.218) 16.780 14.330 ( -14.599 14.599 -2.796) 20.835 14.391 ( -6.568 6.568 -0.205) 9.291 15.055 ( -3.570 3.570 6.164) 7.968 15.164 ( -0.493 0.493 -6.482) 6.519 15.400 ( 1.078 -1.078 6.481) 6.658 15.511 ( 4.191 -4.191 0.960) 6.004 15.895 ( -1.555 1.555 -4.769) 5.251 19.152 ( -0.499 0.499 -1.520) 1.675 19.178 ( 0.121 -0.121 -0.485) 0.514 19.251 ( -0.181 0.181 -2.890) 2.901 19.293 ( 1.230 -1.230 0.024) 1.740 20.384 ( 16.921 -16.921 -5.185) 24.486 21.728 ( -3.947 3.947 11.078) 12.405 22.490 ( -0.402 0.402 -4.951) 4.984 23.243 ( -1.812 1.812 -3.260) 4.146 ======================= Grid point 19 (14/47) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.113 ( 27.613 -27.613 -12.419) 40.978 2.522 ( 34.013 -34.013 4.166) 48.281 4.198 ( 48.417 -48.417 -23.146) 72.279 5.451 ( -12.152 12.152 2.671) 17.392 5.803 ( -4.599 4.599 18.181) 19.310 6.015 ( 0.293 -0.293 8.090) 8.100 6.106 ( -1.984 1.984 -6.585) 7.158 6.499 ( 5.062 -5.062 -5.492) 9.022 6.725 ( 8.170 -8.170 7.081) 13.551 7.374 ( -1.012 1.012 -10.021) 10.123 7.574 ( 3.033 -3.033 -11.017) 11.823 8.514 ( 17.329 -17.329 -5.549) 25.127 9.955 ( -3.422 3.422 -3.414) 5.922 10.183 ( 9.840 -9.840 -6.707) 15.448 10.225 ( 10.310 -10.310 -3.361) 14.963 10.264 ( 5.653 -5.653 3.351) 8.668 10.515 ( 10.025 -10.025 3.014) 14.495 10.539 ( 13.436 -13.436 -8.906) 20.985 10.792 ( 18.665 -18.665 -2.607) 26.525 11.718 ( 0.215 -0.215 -0.468) 0.558 11.772 ( -3.938 3.938 2.722) 6.199 12.401 ( -3.350 3.350 5.075) 6.943 12.423 ( -21.351 21.351 19.483) 35.935 12.537 ( -2.547 2.547 -5.675) 6.721 12.836 ( 3.145 -3.145 6.538) 7.907 13.118 ( -17.317 17.317 -11.837) 27.201 13.659 ( -9.033 9.033 11.781) 17.378 14.559 ( -7.736 7.736 -1.817) 11.091 14.639 ( -11.286 11.286 0.584) 15.971 15.107 ( -0.378 0.378 -4.524) 4.555 15.183 ( -2.263 2.263 0.996) 3.352 15.384 ( 3.192 -3.192 -1.240) 4.681 15.452 ( 5.842 -5.842 8.610) 11.932 15.884 ( -3.024 3.024 -4.009) 5.861 19.152 ( -0.124 0.124 0.416) 0.452 19.166 ( 0.502 -0.502 -0.161) 0.728 19.213 ( 0.140 -0.140 -3.356) 3.362 19.259 ( 1.396 -1.396 -0.243) 1.989 19.928 ( 16.208 -16.208 -3.024) 23.120 21.892 ( -2.045 2.045 4.502) 5.350 22.437 ( 0.996 -0.996 -2.380) 2.766 23.261 ( -2.153 2.153 -1.634) 3.456 ======================= Grid point 20 (15/47) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( 28.299 -28.299 0.000) 40.021 1.716 ( 35.133 -35.133 0.000) 49.685 2.771 ( 54.983 -54.983 0.000) 77.758 5.742 ( -10.740 10.740 0.000) 15.189 6.022 ( -0.889 0.889 0.000) 1.257 6.074 ( 0.284 -0.284 0.000) 0.402 6.079 ( -2.905 2.905 0.000) 4.109 6.294 ( 5.375 -5.375 0.000) 7.601 6.498 ( 11.330 -11.330 0.000) 16.024 7.430 ( -5.709 5.709 0.000) 8.074 7.548 ( -2.456 2.456 0.000) 3.473 8.091 ( 13.303 -13.303 0.000) 18.814 9.921 ( 7.706 -7.706 0.000) 10.898 9.924 ( 3.111 -3.111 0.000) 4.400 10.012 ( 6.057 -6.057 0.000) 8.566 10.089 ( 8.569 -8.569 0.000) 12.118 10.176 ( 10.042 -10.042 0.000) 14.202 10.291 ( 18.718 -18.718 0.000) 26.471 10.303 ( 10.178 -10.178 0.000) 14.394 11.770 ( -3.356 3.356 0.000) 4.747 11.856 ( -1.242 1.242 0.000) 1.757 12.512 ( -2.070 2.070 0.000) 2.928 12.532 ( -1.493 1.493 0.000) 2.111 12.662 ( 2.624 -2.624 0.000) 3.711 13.258 ( -20.811 20.811 0.000) 29.431 13.467 ( -20.763 20.763 0.000) 29.363 13.953 ( -7.809 7.809 0.000) 11.043 14.714 ( -6.453 6.453 0.000) 9.126 14.865 ( -6.666 6.666 0.000) 9.427 15.081 ( 0.210 -0.210 0.000) 0.296 15.174 ( 3.020 -3.020 0.000) 4.271 15.277 ( 5.982 -5.982 0.000) 8.460 15.338 ( 6.221 -6.221 0.000) 8.798 15.978 ( -5.824 5.824 0.000) 8.237 19.151 ( 0.592 -0.592 0.000) 0.838 19.158 ( 1.093 -1.093 0.000) 1.545 19.181 ( -0.613 0.613 0.000) 0.867 19.225 ( 1.186 -1.186 0.000) 1.677 19.550 ( 13.147 -13.147 0.000) 18.593 21.955 ( -1.375 1.375 0.000) 1.944 22.387 ( 1.884 -1.884 0.000) 2.665 23.303 ( -1.921 1.921 0.000) 2.717 ======================= Grid point 23 (16/47) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.363 ( 0.000 -0.000 45.835) 45.835 2.363 ( 0.000 -0.000 45.835) 45.835 3.652 ( 0.000 -0.000 73.401) 73.401 5.778 ( -0.000 0.000 -6.270) 6.270 5.979 ( 0.000 -0.000 1.535) 1.535 5.979 ( 0.000 -0.000 1.535) 1.535 6.309 ( -0.000 0.000 -0.142) 0.142 6.309 ( -0.000 0.000 -0.142) 0.142 6.669 ( 0.000 -0.000 22.465) 22.465 7.594 ( 0.000 -0.000 3.843) 3.843 7.594 ( 0.000 -0.000 3.843) 3.843 7.946 ( 0.000 -0.000 6.570) 6.570 9.540 ( -0.000 0.000 -7.477) 7.477 9.863 ( -0.000 0.000 -0.450) 0.450 9.962 ( -0.000 0.000 -1.701) 1.701 10.667 ( 0.000 -0.000 29.985) 29.985 10.667 ( 0.000 -0.000 29.985) 29.985 10.711 ( 0.000 -0.000 19.216) 19.216 10.794 ( 0.000 -0.000 33.514) 33.514 11.791 ( -0.000 0.000 -7.026) 7.026 11.791 ( -0.000 0.000 -7.026) 7.026 12.457 ( -0.000 0.000 -3.382) 3.382 12.457 ( -0.000 0.000 -3.382) 3.382 12.841 ( 0.000 -0.000 10.874) 10.874 13.211 ( -0.000 0.000 -20.411) 20.411 13.211 ( -0.000 0.000 -20.411) 20.411 13.385 ( -0.000 0.000 -21.075) 21.075 14.123 ( -0.000 0.000 -28.998) 28.998 14.851 ( -0.000 0.000 -8.212) 8.212 15.002 ( -0.000 0.000 -4.891) 4.891 15.295 ( 0.000 -0.000 2.986) 2.986 15.435 ( 0.000 -0.000 8.413) 8.413 15.435 ( 0.000 -0.000 8.413) 8.413 15.809 ( -0.000 0.000 -10.802) 10.802 19.111 ( -0.000 0.000 -0.794) 0.794 19.111 ( -0.000 0.000 -0.794) 0.794 19.268 ( 0.000 -0.000 2.330) 2.330 19.268 ( 0.000 -0.000 2.330) 2.330 19.898 ( 0.000 -0.000 24.753) 24.753 21.941 ( -0.000 0.000 -0.739) 0.739 22.371 ( -0.000 0.000 -1.781) 1.781 23.219 ( -0.000 0.000 -4.620) 4.620 ======================= Grid point 24 (17/47) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.936 ( -3.117 3.117 45.006) 45.222 2.956 ( -4.391 4.391 41.847) 42.305 4.738 ( -17.187 17.187 62.952) 67.481 5.606 ( 8.552 -8.552 -0.214) 12.096 5.890 ( 8.728 -8.728 -0.334) 12.348 6.055 ( -2.667 2.667 -1.944) 4.244 6.233 ( 4.623 -4.623 0.491) 6.556 6.444 ( -11.563 11.563 1.653) 16.436 6.850 ( 7.245 -7.245 15.744) 18.784 7.439 ( 11.557 -11.557 4.423) 16.932 7.803 ( -9.321 9.321 16.199) 20.884 8.322 ( -16.544 16.544 10.408) 25.608 9.523 ( -5.739 5.739 -11.664) 14.210 9.934 ( -5.849 5.849 0.011) 8.271 10.023 ( -7.586 7.586 -1.759) 10.872 10.862 ( 4.184 -4.184 12.588) 13.909 10.931 ( 5.879 -5.879 25.680) 26.993 11.018 ( -1.024 1.024 22.032) 22.080 11.202 ( 1.894 -1.894 20.665) 20.838 11.684 ( -0.354 0.354 -7.383) 7.400 11.708 ( -2.599 2.599 1.607) 4.012 12.347 ( 8.344 -8.344 -4.510) 12.633 12.399 ( 2.495 -2.495 -0.779) 3.614 12.699 ( 12.504 -12.504 -9.889) 20.261 12.969 ( 1.200 -1.200 -4.197) 4.527 12.997 ( 0.479 -0.479 2.570) 2.658 13.291 ( -3.941 3.941 -18.763) 19.573 13.823 ( -5.473 5.473 -32.750) 33.652 14.700 ( 3.245 -3.245 -9.650) 10.686 14.948 ( -2.026 2.026 -7.653) 8.171 15.372 ( -2.515 2.515 3.430) 4.941 15.440 ( 5.199 -5.199 1.728) 7.553 15.498 ( 1.422 -1.422 4.321) 4.766 15.740 ( -3.591 3.591 -5.952) 7.824 19.108 ( -0.641 0.641 -0.981) 1.336 19.122 ( -1.706 1.706 -1.283) 2.733 19.268 ( 1.949 -1.949 2.016) 3.415 19.298 ( -0.127 0.127 2.214) 2.222 20.252 ( -3.379 3.379 26.058) 26.493 21.927 ( 1.698 -1.698 0.929) 2.574 22.347 ( -1.657 1.657 -5.324) 5.817 23.166 ( -0.696 0.696 -5.419) 5.508 ======================= Grid point 25 (18/47) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.561 ( -6.397 6.397 35.809) 36.935 3.606 ( -7.563 7.563 43.321) 44.622 5.379 ( 12.790 -12.790 5.154) 18.808 5.541 ( 17.804 -17.804 -3.641) 25.440 5.840 ( -18.690 18.690 38.755) 46.911 6.057 ( -1.591 1.591 -3.220) 3.928 6.123 ( 4.430 -4.430 -0.472) 6.282 6.776 ( 10.213 -10.213 12.309) 18.977 6.853 ( -10.968 10.968 15.166) 21.693 7.279 ( -0.939 0.939 -2.381) 2.726 8.351 ( -13.244 13.244 22.528) 29.297 8.867 ( -15.511 15.511 13.274) 25.639 9.416 ( -0.206 0.206 -18.536) 18.538 10.168 ( -12.375 12.375 1.219) 17.544 10.269 ( -13.712 13.712 -2.312) 19.529 10.669 ( 16.223 -16.223 -11.157) 25.511 10.926 ( 8.844 -8.844 -5.251) 13.565 11.137 ( 6.219 -6.219 13.441) 16.063 11.144 ( -0.748 0.748 -3.425) 3.585 11.749 ( -3.487 3.487 9.362) 10.582 11.981 ( 14.727 -14.727 10.502) 23.324 12.136 ( -7.279 7.279 25.781) 27.760 12.330 ( 4.165 -4.165 3.337) 6.770 12.476 ( 3.452 -3.452 -5.411) 7.288 12.808 ( 1.539 -1.539 -6.777) 7.118 13.110 ( 2.965 -2.965 12.291) 12.987 13.137 ( 0.837 -0.837 -10.747) 10.812 13.562 ( -6.039 6.039 -32.952) 34.041 14.480 ( 4.514 -4.514 -9.974) 11.842 14.909 ( -4.231 4.231 -12.201) 13.589 15.303 ( 5.977 -5.977 3.539) 9.163 15.468 ( 3.083 -3.083 -0.028) 4.360 15.497 ( -3.354 3.354 3.451) 5.865 15.778 ( -3.642 3.642 -4.362) 6.750 19.117 ( -1.121 1.121 -1.099) 1.929 19.152 ( -1.999 1.999 -1.681) 3.289 19.233 ( 1.914 -1.914 0.376) 2.732 19.325 ( -0.040 0.040 1.830) 1.831 20.669 ( -5.153 5.153 24.857) 25.903 21.848 ( 7.027 -7.027 2.220) 10.183 22.335 ( -4.041 4.041 -7.648) 9.547 23.127 ( -2.114 2.114 -6.617) 7.261 ======================= Grid point 26 (19/47) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.116 ( -7.208 7.208 28.216) 30.000 4.319 ( -9.014 9.014 40.074) 42.053 4.968 ( 24.061 -24.061 -5.942) 34.543 5.086 ( 19.020 -19.020 9.376) 28.486 6.017 ( -2.161 2.161 -6.616) 7.288 6.017 ( 2.354 -2.354 -2.746) 4.315 6.466 ( -7.323 7.323 6.564) 12.261 6.714 ( 8.777 -8.777 15.922) 20.189 7.102 ( 6.375 -6.375 23.560) 25.226 7.703 ( -29.229 29.229 0.728) 41.343 8.678 ( 1.877 -1.877 -12.569) 12.846 9.327 ( -8.443 8.443 7.674) 14.194 9.351 ( -9.034 9.034 14.972) 19.682 9.909 ( 19.431 -19.431 -31.732) 41.977 10.473 ( -12.060 12.060 -3.319) 17.375 10.601 ( -14.318 14.318 -0.030) 20.249 10.619 ( 11.011 -11.011 -1.249) 15.622 11.096 ( -2.253 2.253 -8.302) 8.893 11.167 ( 4.296 -4.296 9.034) 10.887 11.781 ( 12.770 -12.770 11.351) 21.331 11.938 ( -3.296 3.296 5.852) 7.481 12.274 ( 5.931 -5.931 -7.788) 11.446 12.281 ( 4.406 -4.406 4.868) 7.907 12.659 ( -5.616 5.616 24.960) 26.193 12.786 ( -1.756 1.756 4.479) 5.122 12.972 ( 5.531 -5.531 -4.955) 9.260 13.093 ( 9.932 -9.932 8.649) 16.495 13.402 ( -11.174 11.174 -23.661) 28.453 14.281 ( 2.255 -2.255 -7.553) 8.199 14.850 ( -4.534 4.534 -13.738) 15.160 15.283 ( 1.924 -1.924 8.688) 9.104 15.357 ( 3.873 -3.873 -3.750) 6.638 15.605 ( -1.950 1.950 3.045) 4.108 15.796 ( -2.721 2.721 -5.236) 6.497 19.134 ( -1.294 1.294 -1.039) 2.105 19.160 ( 0.354 -0.354 -1.167) 1.270 19.205 ( -1.054 1.054 -2.180) 2.641 19.342 ( 0.256 -0.256 1.312) 1.361 21.070 ( -4.574 4.574 19.353) 20.405 21.646 ( 11.736 -11.736 4.424) 17.177 22.351 ( -4.879 4.879 -8.208) 10.722 23.110 ( -3.470 3.470 -7.394) 8.874 ======================= Grid point 27 (20/47) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.262 ( 27.436 -27.436 -6.899) 39.409 4.581 ( -7.573 7.573 18.714) 21.562 4.658 ( 24.674 -24.674 9.910) 36.274 4.995 ( -7.273 7.273 34.870) 36.355 5.959 ( -0.320 0.320 -2.330) 2.374 5.995 ( -2.943 2.943 -7.225) 8.338 6.502 ( 2.469 -2.469 -6.785) 7.631 6.734 ( 7.559 -7.559 19.595) 22.321 7.154 ( 9.904 -9.904 15.142) 20.627 8.175 ( 10.226 -10.226 -32.213) 35.310 8.242 ( -8.838 8.838 -11.910) 17.265 9.186 ( -0.086 0.086 -19.453) 19.453 9.624 ( 4.841 -4.841 7.735) 10.330 9.809 ( -11.754 11.754 18.591) 24.938 10.527 ( -3.533 3.533 8.754) 10.079 10.645 ( -7.924 7.924 -7.862) 13.689 10.848 ( -1.605 1.605 0.088) 2.272 11.086 ( -5.889 5.889 -4.560) 9.494 11.131 ( 6.038 -6.038 4.716) 9.755 11.577 ( 12.567 -12.567 6.403) 18.891 11.997 ( 6.988 -6.988 -10.837) 14.666 12.085 ( -5.516 5.516 2.336) 8.143 12.233 ( 2.443 -2.443 2.423) 4.220 12.723 ( 2.811 -2.811 -7.809) 8.762 12.820 ( 17.524 -17.524 3.532) 25.034 12.979 ( -5.175 5.175 9.415) 11.925 13.044 ( 1.369 -1.369 19.739) 19.834 13.535 ( -16.081 16.081 -10.341) 24.982 14.209 ( -1.412 1.412 -3.064) 3.657 14.844 ( -6.209 6.209 -7.645) 11.643 15.212 ( 2.965 -2.965 -5.483) 6.903 15.386 ( -0.503 0.503 9.771) 9.797 15.647 ( 1.031 -1.031 1.531) 2.114 15.794 ( -2.689 2.689 -5.695) 6.848 19.128 ( 0.267 -0.267 -1.764) 1.804 19.152 ( -1.092 1.092 -0.781) 1.731 19.214 ( -1.492 1.492 -2.305) 3.126 19.343 ( 0.709 -0.709 0.755) 1.255 21.141 ( 11.054 -11.054 -0.320) 15.636 21.603 ( 1.009 -1.009 19.248) 19.301 22.360 ( -4.427 4.427 -8.996) 10.961 23.114 ( -3.773 3.773 -6.351) 8.294 ======================= Grid point 28 (21/47) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.497 ( 29.149 -29.149 -5.508) 41.590 4.091 ( 30.127 -30.127 6.910) 43.162 4.934 ( -8.404 8.404 7.998) 14.325 5.529 ( -6.175 6.175 24.818) 26.310 5.973 ( -2.475 2.475 -9.171) 9.816 5.981 ( -2.155 2.155 0.554) 3.098 6.092 ( 22.477 -22.477 -12.706) 34.232 6.795 ( 8.054 -8.054 18.901) 22.068 7.104 ( 10.857 -10.857 23.273) 27.881 7.557 ( 7.927 -7.927 -28.546) 30.668 7.819 ( 7.563 -7.563 -32.444) 34.162 9.382 ( 14.873 -14.873 0.910) 21.054 9.444 ( -17.177 17.177 -1.829) 24.361 10.233 ( -7.112 7.112 11.381) 15.189 10.652 ( 3.988 -3.988 -4.518) 7.226 10.735 ( 1.977 -1.977 -4.532) 5.325 10.849 ( -6.800 6.800 4.167) 10.481 10.919 ( 14.825 -14.825 2.399) 21.102 11.197 ( -2.220 2.220 -0.230) 3.148 11.476 ( 1.326 -1.326 10.263) 10.433 11.768 ( -2.044 2.044 -7.576) 8.109 12.212 ( 3.954 -3.954 1.736) 5.855 12.247 ( -2.365 2.365 1.409) 3.629 12.411 ( 10.723 -10.723 -0.679) 15.180 12.618 ( -1.274 1.274 -6.205) 6.461 13.119 ( 5.501 -5.501 7.829) 11.038 13.235 ( -7.352 7.352 6.943) 12.503 13.888 ( -18.281 18.281 -2.662) 25.990 14.256 ( -4.058 4.058 -0.818) 5.796 14.958 ( -6.858 6.858 -1.228) 9.777 15.103 ( 1.018 -1.018 -4.047) 4.296 15.503 ( 0.841 -0.841 6.816) 6.919 15.619 ( 1.727 -1.727 3.122) 3.964 15.776 ( -1.871 1.871 -6.971) 7.457 19.115 ( -0.725 0.725 -1.256) 1.621 19.166 ( -0.591 0.591 -0.397) 0.925 19.215 ( -0.562 0.562 -1.587) 1.775 19.326 ( 1.184 -1.184 0.263) 1.696 20.762 ( 16.934 -16.934 -1.576) 24.001 21.818 ( -0.610 0.610 12.074) 12.105 22.364 ( -4.175 4.175 -6.516) 8.793 23.139 ( -3.183 3.183 -3.468) 5.682 ======================= Grid point 29 (22/47) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.745 ( 29.561 -29.561 0.000) 41.806 3.371 ( 32.835 -32.835 0.000) 46.435 5.176 ( 41.904 -41.904 0.000) 59.262 5.200 ( -10.217 10.217 0.000) 14.449 5.863 ( -5.543 5.543 0.000) 7.838 5.950 ( -2.358 2.358 0.000) 3.334 6.047 ( -1.927 1.927 0.000) 2.725 6.681 ( 10.641 -10.641 0.000) 15.048 7.044 ( 11.317 -11.317 0.000) 16.005 7.272 ( 0.276 -0.276 0.000) 0.391 7.476 ( -0.096 0.096 0.000) 0.135 8.946 ( 19.352 -19.352 0.000) 27.368 9.785 ( -10.083 10.083 0.000) 14.259 10.381 ( 0.687 -0.687 0.000) 0.972 10.403 ( 10.973 -10.973 0.000) 15.518 10.526 ( 15.541 -15.541 0.000) 21.978 10.680 ( 2.954 -2.954 0.000) 4.178 10.798 ( 10.327 -10.327 0.000) 14.605 11.133 ( 8.329 -8.329 0.000) 11.780 11.626 ( -7.518 7.518 0.000) 10.633 11.863 ( 13.461 -13.461 0.000) 19.037 12.077 ( -19.446 19.446 0.000) 27.501 12.373 ( -3.902 3.902 0.000) 5.519 12.402 ( -3.576 3.576 0.000) 5.057 12.663 ( -7.882 7.882 0.000) 11.147 13.020 ( 5.686 -5.686 0.000) 8.041 13.492 ( -9.784 9.784 0.000) 13.836 14.300 ( -16.282 16.282 0.000) 23.026 14.377 ( -6.291 6.291 0.000) 8.897 15.070 ( -0.230 0.230 0.000) 0.325 15.102 ( -5.018 5.018 0.000) 7.097 15.463 ( 3.620 -3.620 0.000) 5.119 15.636 ( 3.706 -3.706 0.000) 5.241 15.761 ( -3.469 3.469 0.000) 4.906 19.133 ( -1.234 1.234 0.000) 1.745 19.171 ( 0.001 -0.001 0.000) 0.001 19.205 ( 0.477 -0.477 0.000) 0.674 19.294 ( 1.485 -1.485 0.000) 2.101 20.327 ( 17.718 -17.718 0.000) 25.057 21.897 ( -0.577 0.577 0.000) 0.816 22.407 ( -2.098 2.098 0.000) 2.966 23.188 ( -2.677 2.677 0.000) 3.786 ======================= Grid point 34 (23/47) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.409 ( 0.000 -0.000 40.256) 40.256 3.409 ( 0.000 -0.000 40.256) 40.256 5.320 ( 0.000 -0.000 61.753) 61.753 5.769 ( 0.000 -0.000 6.062) 6.062 5.987 ( -0.000 0.000 -3.034) 3.034 5.987 ( -0.000 0.000 -3.034) 3.034 6.253 ( -0.000 0.000 -3.347) 3.347 6.253 ( -0.000 0.000 -3.347) 3.347 7.271 ( 0.000 -0.000 26.415) 26.415 7.836 ( 0.000 -0.000 16.658) 16.658 7.836 ( 0.000 -0.000 16.658) 16.658 8.138 ( 0.000 -0.000 10.522) 10.522 9.312 ( -0.000 0.000 -11.605) 11.605 9.851 ( -0.000 0.000 -0.494) 0.494 9.912 ( -0.000 0.000 -2.187) 2.187 11.024 ( 0.000 -0.000 3.815) 3.815 11.118 ( -0.000 0.000 -9.314) 9.314 11.118 ( -0.000 0.000 -9.314) 9.314 11.665 ( 0.000 -0.000 11.335) 11.335 11.665 ( 0.000 -0.000 11.335) 11.335 11.682 ( 0.000 -0.000 38.420) 38.420 12.444 ( 0.000 -0.000 3.022) 3.022 12.444 ( 0.000 -0.000 3.022) 3.022 12.865 ( -0.000 0.000 -8.123) 8.123 12.865 ( -0.000 0.000 -8.123) 8.123 12.883 ( -0.000 0.000 -18.395) 18.395 13.150 ( 0.000 -0.000 14.392) 14.392 13.332 ( -0.000 0.000 -34.212) 34.212 14.608 ( -0.000 0.000 -11.751) 11.751 14.796 ( -0.000 0.000 -13.359) 13.359 15.385 ( 0.000 -0.000 4.097) 4.097 15.552 ( 0.000 -0.000 1.433) 1.433 15.552 ( 0.000 -0.000 1.433) 1.433 15.590 ( -0.000 0.000 -6.167) 6.167 19.087 ( -0.000 0.000 -1.163) 1.163 19.087 ( -0.000 0.000 -1.163) 1.163 19.323 ( 0.000 -0.000 2.060) 2.060 19.323 ( 0.000 -0.000 2.060) 2.060 20.534 ( 0.000 -0.000 26.733) 26.733 21.969 ( 0.000 -0.000 3.770) 3.770 22.242 ( -0.000 0.000 -8.782) 8.782 23.085 ( -0.000 0.000 -7.007) 7.007 ======================= Grid point 35 (24/47) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.899 ( -2.055 2.055 35.469) 35.588 3.943 ( -5.395 5.395 37.723) 38.487 5.743 ( 8.951 -8.951 11.197) 16.901 5.826 ( 8.038 -8.038 -6.267) 12.980 5.905 ( -0.949 0.949 -3.234) 3.502 6.064 ( -5.814 5.814 30.404) 31.496 6.156 ( 4.111 -4.111 -5.112) 7.742 6.477 ( -17.844 17.844 3.800) 25.520 7.333 ( 15.224 -15.224 23.955) 32.209 7.728 ( 17.109 -17.109 21.340) 32.261 8.305 ( -13.163 13.163 23.078) 29.650 8.658 ( -17.400 17.400 19.399) 31.335 9.184 ( -1.504 1.504 -15.912) 16.054 9.935 ( -7.319 7.319 0.034) 10.351 9.973 ( -7.279 7.279 -2.357) 10.561 10.719 ( 10.881 -10.881 -28.964) 32.798 10.912 ( -3.436 3.436 -23.769) 24.261 10.978 ( 1.884 -1.884 -10.322) 10.660 11.646 ( 13.446 -13.446 21.011) 28.338 11.874 ( -0.326 0.326 16.452) 16.459 12.261 ( -3.467 3.467 18.270) 18.917 12.414 ( 4.496 -4.496 15.776) 17.009 12.459 ( 2.375 -2.375 3.565) 4.898 12.529 ( 6.179 -6.179 -2.247) 9.022 12.795 ( 0.932 -0.932 -0.162) 1.328 12.934 ( -5.617 5.617 -11.862) 14.276 13.045 ( -5.970 5.970 -24.415) 25.833 13.322 ( 0.999 -0.999 14.986) 15.052 14.426 ( 2.425 -2.425 -12.858) 13.307 14.636 ( -2.990 2.990 -18.831) 19.300 15.443 ( 3.388 -3.388 0.971) 4.888 15.465 ( -1.696 1.696 2.966) 3.815 15.526 ( 2.205 -2.205 -1.482) 3.453 15.641 ( -3.740 3.740 -3.133) 6.147 19.081 ( -0.673 0.673 -1.171) 1.509 19.089 ( -1.316 1.316 -1.358) 2.304 19.309 ( 2.694 -2.694 1.334) 4.036 19.345 ( -0.012 0.012 1.632) 1.632 20.880 ( -2.445 2.445 24.725) 24.966 22.015 ( 2.655 -2.655 6.139) 7.196 22.143 ( -2.480 2.480 -10.154) 10.743 22.993 ( -0.794 0.794 -9.459) 9.526 ======================= Grid point 36 (25/47) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.342 ( -2.616 2.616 27.532) 27.780 4.567 ( -9.058 9.058 35.025) 37.294 5.447 ( 18.157 -18.157 -4.285) 26.033 5.624 ( 13.414 -13.414 12.592) 22.768 5.836 ( -2.814 2.814 -11.756) 12.412 5.967 ( 2.548 -2.548 -9.729) 10.375 6.406 ( -3.999 3.999 6.055) 8.285 7.022 ( -20.805 20.805 -3.117) 29.587 7.271 ( 14.135 -14.135 26.271) 33.012 7.729 ( 9.610 -9.610 38.156) 40.504 8.586 ( 4.528 -4.528 -14.715) 16.048 9.209 ( -11.557 11.557 12.160) 20.372 9.309 ( -13.597 13.597 23.760) 30.566 9.949 ( 18.780 -18.780 -35.285) 44.164 10.146 ( -10.182 10.182 -5.412) 15.382 10.224 ( -15.328 15.328 0.148) 21.678 10.733 ( 3.909 -3.909 -16.369) 17.278 10.811 ( -8.591 8.591 -16.268) 20.304 11.513 ( 13.504 -13.504 12.577) 22.867 12.007 ( 1.526 -1.526 7.696) 7.993 12.167 ( 9.270 -9.270 6.174) 14.490 12.323 ( 5.931 -5.931 -7.839) 11.481 12.409 ( 3.385 -3.385 0.088) 4.788 12.793 ( -5.774 5.774 9.477) 12.509 12.845 ( -0.469 0.469 8.990) 9.014 12.871 ( -2.966 2.966 -16.480) 17.006 13.103 ( -3.972 3.972 17.124) 18.021 13.421 ( 6.148 -6.148 12.877) 15.537 14.213 ( 1.714 -1.714 -11.561) 11.812 14.500 ( -6.371 6.371 -20.951) 22.806 15.411 ( 1.442 -1.442 4.830) 5.243 15.414 ( 4.274 -4.274 -3.478) 6.974 15.566 ( -3.400 3.400 1.603) 5.068 15.673 ( -2.400 2.400 -3.940) 5.200 19.091 ( -1.187 1.187 -0.924) 1.917 19.113 ( -1.893 1.893 -1.344) 2.995 19.237 ( 3.580 -3.580 0.028) 5.063 19.361 ( 0.120 -0.120 1.076) 1.090 21.222 ( -2.652 2.652 19.636) 19.991 21.924 ( 5.482 -5.482 -0.565) 7.773 22.162 ( -2.295 2.295 -1.244) 3.476 22.913 ( -3.340 3.340 -10.909) 11.887 ======================= Grid point 37 (26/47) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.666 ( -2.540 2.540 14.749) 15.180 4.865 ( 25.627 -25.627 -2.538) 36.330 5.170 ( -5.011 5.011 27.908) 28.794 5.372 ( 16.606 -16.606 10.794) 25.846 5.764 ( -4.492 4.492 -15.030) 16.318 5.853 ( -1.988 1.988 -6.975) 7.520 6.451 ( -0.258 0.258 -3.999) 4.016 7.291 ( 12.121 -12.121 29.277) 33.926 7.335 ( -8.761 8.761 -0.570) 12.403 8.046 ( 11.484 -11.484 -31.457) 35.402 8.146 ( -2.972 2.972 32.235) 32.507 9.027 ( 16.032 -16.032 -37.626) 43.929 9.729 ( -12.457 12.457 16.133) 23.888 9.818 ( -1.193 1.193 19.480) 19.553 10.305 ( -10.760 10.760 -9.133) 17.747 10.505 ( -2.267 2.267 -9.444) 9.974 10.638 ( -16.391 16.391 2.170) 23.282 10.875 ( -6.178 6.178 -6.952) 11.165 11.338 ( 8.972 -8.972 4.858) 13.586 11.972 ( 12.978 -12.978 3.843) 18.751 12.034 ( -0.325 0.325 2.139) 2.188 12.049 ( 7.712 -7.712 -8.626) 13.905 12.319 ( 3.423 -3.423 -0.396) 4.857 12.729 ( 2.841 -2.841 -5.452) 6.773 12.993 ( -2.599 2.599 7.329) 8.199 13.040 ( -13.368 13.368 -1.544) 18.968 13.273 ( 15.087 -15.087 5.065) 21.929 13.366 ( 3.188 -3.188 16.074) 16.695 14.121 ( -2.198 2.198 -4.465) 5.440 14.499 ( -11.370 11.370 -12.271) 20.227 15.256 ( 4.905 -4.905 -3.195) 7.637 15.482 ( -0.736 0.736 7.498) 7.570 15.648 ( -3.509 3.509 -4.733) 6.858 15.666 ( -0.338 0.338 -0.417) 0.635 19.114 ( -1.363 1.363 -0.483) 1.988 19.141 ( -0.192 0.192 -0.207) 0.341 19.159 ( 0.908 -0.908 -1.403) 1.902 19.364 ( 0.417 -0.417 0.497) 0.771 21.371 ( 5.746 -5.746 5.280) 9.691 21.874 ( 1.672 -1.672 11.666) 11.903 22.150 ( -1.146 1.146 -7.644) 7.814 22.917 ( -5.819 5.819 -6.494) 10.483 ======================= Grid point 39 (27/47) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.176 ( 28.969 -28.969 0.000) 40.968 4.826 ( 26.242 -26.242 0.000) 37.112 4.837 ( -4.511 4.511 0.000) 6.379 5.631 ( -3.138 3.138 0.000) 4.438 5.729 ( -7.865 7.865 0.000) 11.123 5.891 ( -3.900 3.900 0.000) 5.515 6.361 ( 6.267 -6.267 0.000) 8.862 7.308 ( 14.911 -14.911 0.000) 21.087 7.456 ( 6.663 -6.663 0.000) 9.423 7.477 ( -1.969 1.969 0.000) 2.785 7.953 ( 27.537 -27.537 0.000) 38.944 8.920 ( -21.344 21.344 0.000) 30.185 9.744 ( 12.202 -12.202 0.000) 17.257 10.108 ( -9.937 9.937 0.000) 14.053 10.485 ( -9.059 9.059 0.000) 12.811 10.672 ( -9.935 9.935 0.000) 14.050 10.849 ( 3.898 -3.898 0.000) 5.513 11.022 ( -11.894 11.894 0.000) 16.821 11.215 ( 5.403 -5.403 0.000) 7.642 11.677 ( 10.393 -10.393 0.000) 14.698 11.769 ( 9.455 -9.455 0.000) 13.372 12.117 ( -5.234 5.234 0.000) 7.402 12.253 ( 1.498 -1.498 0.000) 2.119 12.623 ( 3.068 -3.068 0.000) 4.340 12.860 ( 19.631 -19.631 0.000) 27.762 13.132 ( -4.598 4.598 0.000) 6.503 13.322 ( 6.482 -6.482 0.000) 9.167 13.421 ( -18.138 18.138 0.000) 25.651 14.167 ( -3.007 3.007 0.000) 4.253 14.721 ( -11.096 11.096 0.000) 15.691 15.130 ( 3.363 -3.363 0.000) 4.757 15.593 ( 0.956 -0.956 0.000) 1.352 15.609 ( -2.501 2.501 0.000) 3.537 15.696 ( -0.778 0.778 0.000) 1.100 19.105 ( 0.751 -0.751 0.000) 1.061 19.142 ( -1.132 1.132 0.000) 1.601 19.182 ( -1.396 1.396 0.000) 1.974 19.352 ( 0.825 -0.825 0.000) 1.167 21.134 ( 13.874 -13.874 0.000) 19.621 21.952 ( 3.625 -3.625 0.000) 5.126 22.160 ( -7.487 7.487 0.000) 10.589 23.016 ( -4.987 4.987 0.000) 7.053 ======================= Grid point 46 (28/47) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.286 ( 0.000 -0.000 31.379) 31.379 4.286 ( 0.000 -0.000 31.379) 31.379 5.765 ( -0.000 0.000 -14.243) 14.243 5.765 ( -0.000 0.000 -14.243) 14.243 6.051 ( 0.000 -0.000 15.932) 15.932 6.208 ( -0.000 0.000 -0.549) 0.549 6.208 ( -0.000 0.000 -0.549) 0.549 6.393 ( 0.000 -0.000 21.527) 21.527 7.910 ( 0.000 -0.000 25.814) 25.814 8.361 ( 0.000 -0.000 24.481) 24.481 8.361 ( 0.000 -0.000 24.481) 24.481 8.634 ( 0.000 -0.000 34.916) 34.916 8.969 ( -0.000 0.000 -16.905) 16.905 9.842 ( -0.000 0.000 -0.241) 0.241 9.866 ( -0.000 0.000 -1.474) 1.474 10.516 ( -0.000 0.000 -29.268) 29.268 10.516 ( -0.000 0.000 -29.268) 29.268 10.747 ( -0.000 0.000 -28.667) 28.667 12.060 ( 0.000 -0.000 12.855) 12.855 12.060 ( 0.000 -0.000 12.855) 12.855 12.390 ( 0.000 -0.000 3.333) 3.333 12.501 ( -0.000 0.000 -1.483) 1.483 12.501 ( -0.000 0.000 -1.483) 1.483 12.635 ( -0.000 0.000 -19.984) 19.984 12.776 ( 0.000 -0.000 26.293) 26.293 12.852 ( 0.000 -0.000 7.186) 7.186 12.852 ( 0.000 -0.000 7.186) 7.186 13.523 ( 0.000 -0.000 16.124) 16.124 14.289 ( -0.000 0.000 -14.501) 14.501 14.323 ( -0.000 0.000 -25.431) 25.431 15.476 ( 0.000 -0.000 3.049) 3.049 15.522 ( -0.000 0.000 -0.331) 0.331 15.531 ( -0.000 0.000 -2.319) 2.319 15.531 ( -0.000 0.000 -2.319) 2.319 19.059 ( -0.000 0.000 -0.999) 0.999 19.059 ( -0.000 0.000 -0.999) 0.999 19.362 ( 0.000 -0.000 1.169) 1.169 19.362 ( 0.000 -0.000 1.169) 1.169 21.138 ( 0.000 -0.000 22.267) 22.267 21.967 ( -0.000 0.000 -13.497) 13.497 22.153 ( 0.000 -0.000 11.625) 11.625 22.854 ( -0.000 0.000 -12.330) 12.330 ======================= Grid point 47 (29/47) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.617 ( -0.045 0.045 21.115) 21.115 4.716 ( -7.665 7.665 23.559) 25.933 5.573 ( 1.879 -1.879 -11.838) 12.132 5.605 ( -1.364 1.364 -14.162) 14.293 6.042 ( 8.475 -8.475 9.378) 15.218 6.071 ( 9.933 -9.933 -1.582) 14.137 6.381 ( -3.878 3.878 5.142) 7.518 6.617 ( -10.109 10.109 -1.241) 14.350 7.954 ( 14.942 -14.942 25.594) 33.190 8.442 ( 11.652 -11.652 29.076) 33.421 8.550 ( 7.138 -7.138 -14.844) 17.951 9.027 ( -16.472 16.472 11.904) 26.160 9.326 ( -10.792 10.792 33.491) 36.804 9.883 ( -4.235 4.235 -5.559) 8.171 9.939 ( -7.823 7.823 0.012) 11.063 9.978 ( 12.999 -12.999 -24.467) 30.604 10.354 ( -11.093 11.093 -15.842) 22.295 10.407 ( -3.838 3.838 -34.824) 35.244 11.996 ( 13.228 -13.228 7.918) 20.313 12.151 ( 2.440 -2.440 6.232) 7.124 12.349 ( 2.768 -2.768 -0.519) 3.949 12.374 ( 5.103 -5.103 -5.418) 9.024 12.449 ( 1.503 -1.503 -2.559) 3.326 12.525 ( -4.048 4.048 -7.737) 9.624 12.926 ( 1.399 -1.399 4.949) 5.330 12.943 ( -0.029 0.029 6.826) 6.826 13.280 ( -6.489 6.489 32.399) 33.674 13.697 ( 2.448 -2.448 15.460) 15.843 14.054 ( -5.345 5.345 -28.353) 29.343 14.088 ( 1.128 -1.128 -14.649) 14.735 15.468 ( 0.749 -0.749 0.747) 1.296 15.469 ( 2.794 -2.794 -2.014) 4.435 15.519 ( -0.978 0.978 0.867) 1.632 15.581 ( -2.828 2.828 -1.172) 4.168 19.058 ( -0.711 0.711 -0.561) 1.152 19.063 ( -1.106 1.106 -0.635) 1.688 19.331 ( 3.226 -3.226 0.459) 4.585 19.373 ( 0.034 -0.034 0.590) 0.592 21.406 ( -1.339 1.339 18.510) 18.607 21.810 ( -1.345 1.345 -14.522) 14.645 22.302 ( 1.648 -1.648 14.200) 14.390 22.700 ( -1.442 1.442 -14.241) 14.386 ======================= Grid point 48 (30/47) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.747 ( 0.163 -0.163 0.000) 0.231 5.159 ( -13.441 13.441 0.000) 19.009 5.357 ( 13.628 -13.628 0.000) 19.274 5.510 ( 0.008 -0.008 0.000) 0.012 5.813 ( 5.532 -5.532 0.000) 7.823 5.855 ( 12.948 -12.948 0.000) 18.312 6.425 ( 0.054 -0.054 0.000) 0.076 6.953 ( -17.197 17.197 0.000) 24.321 7.881 ( 11.146 -11.146 0.000) 15.763 8.059 ( 14.838 -14.838 0.000) 20.984 8.475 ( 4.401 -4.401 0.000) 6.224 9.198 ( 20.382 -20.382 0.000) 28.824 9.532 ( -14.597 14.597 0.000) 20.644 9.979 ( -9.007 9.007 0.000) 12.738 10.047 ( 1.562 -1.562 0.000) 2.210 10.152 ( -11.601 11.601 0.000) 16.406 10.234 ( -15.890 15.890 0.000) 22.471 10.587 ( -12.989 12.989 0.000) 18.369 11.686 ( 15.335 -15.335 0.000) 21.687 12.102 ( 3.729 -3.729 0.000) 5.274 12.172 ( 6.972 -6.972 0.000) 9.859 12.247 ( 7.424 -7.424 0.000) 10.499 12.387 ( 2.476 -2.476 0.000) 3.501 12.618 ( -7.084 7.084 0.000) 10.019 12.906 ( 1.179 -1.179 0.000) 1.668 12.999 ( -0.956 0.956 0.000) 1.352 13.592 ( 3.182 -3.182 0.000) 4.500 13.639 ( 11.279 -11.279 0.000) 15.951 14.012 ( -3.289 3.289 0.000) 4.651 14.063 ( -14.641 14.641 0.000) 20.705 15.360 ( 4.864 -4.864 0.000) 6.879 15.510 ( -2.688 2.688 0.000) 3.801 15.535 ( -0.727 0.727 0.000) 1.029 15.635 ( -1.982 1.982 0.000) 2.803 19.079 ( -1.226 1.226 0.000) 1.734 19.095 ( -1.797 1.797 0.000) 2.541 19.237 ( 4.226 -4.226 0.000) 5.976 19.374 ( 0.167 -0.167 0.000) 0.236 21.535 ( 3.450 -3.450 0.000) 4.879 21.784 ( -6.824 6.824 0.000) 9.650 22.279 ( 8.032 -8.032 0.000) 11.359 22.707 ( -6.907 6.907 0.000) 9.768 ======================= Grid point 60 (31/47) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.769 ( -0.000 0.000 -0.000) 0.000 4.769 ( -0.000 0.000 -0.000) 0.000 5.487 ( 0.000 -0.000 0.000) 0.000 5.487 ( 0.000 -0.000 0.000) 0.000 6.203 ( 0.000 -0.000 0.000) 0.000 6.203 ( 0.000 -0.000 0.000) 0.000 6.431 ( -0.000 0.000 -12.089) 12.089 6.431 ( 0.000 -0.000 12.089) 12.089 8.495 ( -0.000 0.000 -22.146) 22.146 8.495 ( 0.000 -0.000 22.146) 22.146 8.767 ( 0.000 -0.000 0.000) 0.000 8.767 ( 0.000 -0.000 0.000) 0.000 9.737 ( -0.000 0.000 -49.714) 49.714 9.737 ( 0.000 -0.000 49.714) 49.714 9.843 ( -0.000 0.000 -0.447) 0.447 9.843 ( 0.000 -0.000 0.447) 0.447 10.049 ( 0.000 -0.000 0.000) 0.000 10.049 ( 0.000 -0.000 0.000) 0.000 12.229 ( 0.000 -0.000 0.000) 0.000 12.229 ( 0.000 -0.000 0.000) 0.000 12.378 ( -0.000 0.000 -3.081) 3.081 12.378 ( 0.000 -0.000 3.081) 3.081 12.444 ( 0.000 -0.000 0.000) 0.000 12.444 ( 0.000 -0.000 0.000) 0.000 12.987 ( 0.000 -0.000 0.000) 0.000 12.987 ( 0.000 -0.000 0.000) 0.000 13.598 ( -0.000 0.000 -33.765) 33.765 13.598 ( 0.000 -0.000 33.765) 33.765 13.916 ( -0.000 0.000 -16.080) 16.080 13.916 ( 0.000 -0.000 16.080) 16.080 15.492 ( 0.000 -0.000 0.000) 0.000 15.492 ( 0.000 -0.000 0.000) 0.000 15.520 ( -0.000 0.000 -0.613) 0.613 15.520 ( 0.000 -0.000 0.613) 0.613 19.046 ( 0.000 -0.000 0.000) 0.000 19.046 ( 0.000 -0.000 0.000) 0.000 19.377 ( 0.000 -0.000 0.000) 0.000 19.377 ( 0.000 -0.000 0.000) 0.000 21.603 ( -0.000 0.000 -16.685) 16.685 21.603 ( 0.000 -0.000 16.685) 16.685 22.502 ( -0.000 0.000 -15.874) 15.874 22.502 ( 0.000 -0.000 15.874) 15.874 ======================= Grid point 132 (32/47) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.318 ( 0.000 4.324 45.625) 45.829 2.667 ( 0.000 23.211 40.942) 47.063 4.189 ( 0.000 36.694 60.274) 70.565 5.525 ( -0.000 -14.743 -5.849) 15.861 5.986 ( -0.000 -0.152 -0.272) 0.312 5.988 ( -0.000 -3.429 -3.324) 4.776 6.187 ( -0.000 -8.196 6.399) 10.398 6.421 ( 0.000 9.153 3.627) 9.845 6.754 ( 0.000 8.421 8.206) 11.758 7.397 ( -0.000 -7.786 4.788) 9.140 7.540 ( -0.000 -3.576 3.463) 4.978 8.399 ( 0.000 24.930 12.576) 27.923 9.735 ( 0.000 11.761 -10.592) 15.827 10.028 ( 0.000 13.502 -0.245) 13.504 10.091 ( 0.000 10.134 0.357) 10.141 10.575 ( 0.000 -5.793 25.517) 26.166 10.628 ( 0.000 -1.218 21.374) 21.409 10.718 ( 0.000 0.282 22.178) 22.180 10.911 ( 0.000 7.994 28.433) 29.535 11.735 ( -0.000 -1.503 -0.077) 1.505 11.760 ( -0.000 -2.894 -7.992) 8.500 12.384 ( -0.000 -5.018 -10.941) 12.037 12.440 ( -0.000 -1.546 -3.231) 3.582 12.697 ( -0.000 -18.975 -5.231) 19.683 12.931 ( 0.000 0.451 1.532) 1.597 12.974 ( -0.000 -15.348 -16.822) 22.772 13.605 ( -0.000 2.506 -18.157) 18.330 14.240 ( -0.000 6.620 -27.840) 28.617 14.743 ( -0.000 -9.907 -6.730) 11.977 15.032 ( -0.000 2.245 -3.901) 4.501 15.293 ( -0.000 -9.370 4.254) 10.291 15.363 ( 0.000 4.391 2.942) 5.285 15.516 ( 0.000 5.427 6.136) 8.192 15.814 ( -0.000 -0.605 -6.919) 6.945 19.123 ( -0.000 0.868 -1.509) 1.740 19.159 ( 0.000 3.089 -0.587) 3.145 19.224 ( -0.000 -2.958 2.403) 3.811 19.267 ( 0.000 0.241 1.849) 1.865 20.003 ( 0.000 8.820 23.106) 24.732 21.925 ( -0.000 -1.210 -0.651) 1.374 22.399 ( -0.000 1.738 -1.907) 2.580 23.223 ( -0.000 -0.269 -4.327) 4.335 ======================= Grid point 133 (33/47) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.995 ( -8.111 10.721 41.238) 43.374 3.402 ( 4.984 25.347 37.184) 45.277 5.258 ( 4.915 -16.579 -2.532) 17.477 5.379 ( -16.174 31.287 46.304) 58.177 5.699 ( 20.643 -7.582 -3.835) 22.323 6.043 ( -7.028 -2.475 -3.433) 8.204 6.123 ( 7.804 -6.318 8.399) 13.091 6.591 ( 1.002 3.569 1.326) 3.937 6.899 ( 5.388 11.450 7.917) 14.927 7.329 ( -1.310 2.379 -0.941) 2.874 7.842 ( -28.078 -2.460 17.822) 33.347 8.895 ( -2.416 24.330 14.691) 28.524 9.656 ( 0.081 1.131 -17.722) 17.759 10.226 ( -3.884 14.763 -0.093) 15.266 10.321 ( -7.738 14.829 -0.024) 16.727 10.660 ( 11.715 -6.846 12.121) 18.194 10.813 ( -1.326 -3.188 16.324) 16.685 10.992 ( -3.622 -3.845 12.567) 13.632 11.156 ( 2.436 0.155 0.860) 2.588 11.617 ( -1.399 -5.731 -2.462) 6.393 11.902 ( 1.867 11.121 17.220) 20.584 12.003 ( 10.482 -13.366 -5.676) 17.909 12.334 ( 5.674 -3.687 -1.286) 6.888 12.478 ( -1.435 -7.109 -3.386) 8.004 12.759 ( -9.881 -10.070 -7.853) 16.147 13.017 ( 4.438 2.428 7.788) 9.287 13.362 ( 7.376 -1.339 -12.967) 14.978 13.977 ( -2.393 5.494 -30.614) 31.195 14.514 ( 0.571 -12.310 -6.895) 14.121 15.034 ( -3.063 4.129 -5.506) 7.533 15.184 ( 0.932 -11.385 0.919) 11.460 15.458 ( -0.058 3.104 3.098) 4.386 15.555 ( 7.614 3.299 2.125) 8.566 15.795 ( -6.233 0.563 -3.882) 7.364 19.118 ( -1.371 0.320 -1.588) 2.122 19.185 ( 0.383 1.095 -0.104) 1.165 19.220 ( -0.911 -0.793 0.777) 1.436 19.293 ( -0.573 0.267 1.080) 1.251 20.421 ( -2.355 10.694 23.329) 25.771 21.866 ( 6.970 -2.775 0.370) 7.511 22.395 ( -3.748 1.234 -5.053) 6.411 23.178 ( -2.334 -0.282 -4.723) 5.276 ======================= Grid point 134 (34/47) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.731 ( -10.003 14.561 35.519) 39.670 4.061 ( 5.563 23.285 33.784) 41.407 4.914 ( 13.448 -19.345 -1.065) 23.584 5.227 ( 29.525 -10.913 -4.181) 31.753 6.027 ( 0.135 -3.260 1.880) 3.765 6.051 ( -0.094 -1.390 -0.105) 1.397 6.331 ( -13.389 14.150 21.503) 29.015 6.543 ( 4.940 0.722 -1.562) 5.231 7.001 ( 19.058 3.791 22.123) 29.445 7.688 ( -31.114 23.621 -4.214) 39.291 8.404 ( -27.790 -3.839 16.707) 32.652 9.325 ( 0.611 8.881 0.130) 8.903 9.382 ( -1.213 2.585 -6.466) 7.069 10.152 ( 13.744 -17.434 -7.909) 23.567 10.577 ( -5.971 15.868 -2.106) 17.085 10.613 ( 3.429 0.849 -14.564) 14.987 10.768 ( 4.630 2.447 -3.222) 6.149 11.017 ( -0.268 -0.936 13.280) 13.315 11.138 ( -2.855 -0.240 -4.566) 5.391 11.590 ( 7.317 -11.616 14.187) 19.742 11.870 ( -3.755 3.141 6.438) 8.088 12.219 ( 4.123 -4.640 1.739) 6.446 12.284 ( 0.983 -3.409 4.334) 5.601 12.451 ( -0.952 9.781 15.732) 18.549 12.729 ( -6.634 -2.580 -0.191) 7.121 13.001 ( 9.052 -1.957 -0.058) 9.262 13.134 ( 11.582 -3.221 -0.766) 12.046 13.713 ( -6.516 3.118 -28.251) 29.160 14.303 ( -0.851 -8.161 -6.090) 10.219 15.002 ( -0.630 -1.967 -7.064) 7.359 15.126 ( -3.846 -1.604 2.285) 4.752 15.430 ( 7.202 -1.659 0.911) 7.447 15.590 ( 0.178 3.477 2.433) 4.247 15.825 ( -5.006 0.231 -4.031) 6.432 19.126 ( -2.327 0.066 -1.182) 2.611 19.173 ( 0.420 -0.830 -0.630) 1.123 19.241 ( -1.360 1.089 -0.725) 1.887 19.311 ( -0.653 0.124 0.301) 0.729 20.859 ( -3.492 10.448 20.865) 23.594 21.680 ( 15.334 -5.958 0.572) 16.461 22.405 ( -6.930 0.903 -6.401) 9.476 23.158 ( -4.630 0.001 -5.432) 7.137 ======================= Grid point 135 (35/47) ======================= q-point: (-0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.405 ( 11.264 -0.000 11.264) 15.930 4.413 ( 8.318 0.000 8.318) 11.763 4.633 ( 15.055 -0.000 15.054) 21.290 4.684 ( 18.599 0.000 18.599) 26.302 6.015 ( 5.757 -0.000 5.757) 8.141 6.034 ( -4.515 0.000 -4.515) 6.385 6.500 ( 1.092 0.000 1.092) 1.544 6.591 ( 1.599 -0.000 1.599) 2.262 7.098 ( 15.256 -0.000 15.256) 21.576 8.235 ( -16.392 -0.000 -16.392) 23.182 8.478 ( -11.244 0.000 -11.244) 15.902 9.410 ( -0.686 -0.000 -0.687) 0.971 9.497 ( -1.162 0.000 -1.162) 1.644 9.694 ( 6.268 -0.000 6.268) 8.865 10.390 ( -0.715 0.000 -0.715) 1.012 10.716 ( -7.127 0.000 -7.127) 10.079 10.823 ( -2.600 0.000 -2.600) 3.677 11.112 ( -5.493 -0.000 -5.493) 7.768 11.126 ( 7.640 0.000 7.640) 10.805 11.544 ( 11.457 0.000 11.457) 16.202 12.044 ( -2.831 -0.000 -2.831) 4.004 12.097 ( -0.139 0.000 -0.139) 0.197 12.243 ( 5.541 0.000 5.541) 7.837 12.773 ( 5.634 -0.000 5.634) 7.967 12.807 ( 1.501 0.000 1.501) 2.123 12.883 ( 3.215 -0.000 3.215) 4.547 12.931 ( 12.916 0.000 12.916) 18.266 13.590 ( -17.884 -0.000 -17.884) 25.292 14.219 ( -3.710 0.000 -3.710) 5.247 14.941 ( -2.920 0.000 -2.920) 4.130 15.179 ( -2.850 -0.000 -2.850) 4.030 15.360 ( 4.482 0.000 4.482) 6.339 15.630 ( 1.289 0.000 1.289) 1.824 15.829 ( -4.422 0.000 -4.422) 6.254 19.142 ( -1.619 0.000 -1.619) 2.290 19.153 ( -0.771 -0.000 -0.771) 1.091 19.252 ( -1.100 0.000 -1.100) 1.556 19.318 ( -0.330 -0.000 -0.330) 0.466 21.160 ( 5.181 0.000 5.181) 7.327 21.464 ( 12.067 -0.000 12.067) 17.065 22.416 ( -7.076 0.000 -7.076) 10.007 23.154 ( -5.692 0.000 -5.692) 8.049 ======================= Grid point 144 (36/47) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.398 ( 0.000 1.612 42.285) 42.316 3.629 ( 0.000 17.234 37.755) 41.502 5.514 ( -0.000 -16.902 5.325) 17.721 5.569 ( 0.000 17.787 48.799) 51.940 5.908 ( -0.000 -6.012 -4.228) 7.349 5.950 ( -0.000 -3.036 -3.404) 4.561 6.360 ( 0.000 5.268 6.729) 8.546 6.434 ( 0.000 12.418 -2.252) 12.621 6.912 ( -0.000 -15.942 9.135) 18.374 7.698 ( 0.000 -3.159 18.957) 19.218 7.782 ( 0.000 -3.988 16.830) 17.296 8.729 ( 0.000 29.865 15.605) 33.696 9.407 ( -0.000 4.488 -16.417) 17.019 10.021 ( 0.000 13.249 -0.403) 13.255 10.071 ( 0.000 12.986 -1.526) 13.075 10.897 ( -0.000 -8.361 -1.782) 8.548 11.076 ( -0.000 -4.401 -6.164) 7.574 11.084 ( -0.000 -2.285 -10.028) 10.285 11.255 ( -0.000 -17.970 17.216) 24.886 11.663 ( 0.000 -0.314 12.373) 12.377 12.032 ( 0.000 14.218 28.314) 31.683 12.229 ( -0.000 -15.004 3.119) 15.325 12.409 ( -0.000 -3.320 0.557) 3.366 12.554 ( -0.000 -9.115 -4.621) 10.220 12.720 ( -0.000 -8.064 -4.484) 9.227 13.110 ( 0.000 0.347 0.010) 0.347 13.227 ( 0.000 7.386 -1.952) 7.639 13.475 ( -0.000 8.885 -33.116) 34.287 14.524 ( -0.000 -7.385 -11.226) 13.437 14.860 ( -0.000 4.987 -11.699) 12.718 15.344 ( -0.000 -11.194 1.021) 11.240 15.442 ( 0.000 3.981 3.403) 5.237 15.596 ( 0.000 3.141 0.436) 3.171 15.678 ( -0.000 1.820 -4.104) 4.489 19.089 ( -0.000 0.139 -1.264) 1.271 19.136 ( 0.000 3.589 -1.308) 3.820 19.278 ( -0.000 -3.220 2.008) 3.795 19.306 ( 0.000 -1.136 1.282) 1.713 20.608 ( 0.000 5.985 25.693) 26.380 21.955 ( 0.000 -1.110 3.846) 4.003 22.267 ( -0.000 1.506 -8.926) 9.052 23.092 ( -0.000 0.334 -6.965) 6.973 ======================= Grid point 145 (37/47) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.968 ( -4.085 6.841 37.269) 38.112 4.269 ( 1.832 19.117 33.715) 38.801 5.333 ( 7.499 -20.762 7.384) 23.277 5.619 ( 18.650 -9.027 -2.278) 20.845 5.910 ( -6.740 -1.453 -7.398) 10.113 6.096 ( -0.671 2.681 3.337) 4.333 6.399 ( 10.477 14.576 10.214) 20.653 6.748 ( -2.996 -21.125 20.078) 29.298 6.996 ( -26.285 21.895 -0.343) 34.211 7.595 ( 29.288 -0.469 25.665) 38.945 8.329 ( -27.839 -3.558 19.290) 34.056 9.171 ( -0.277 -1.626 -16.385) 16.468 9.280 ( -1.575 22.045 15.608) 27.057 10.193 ( -3.106 5.738 -6.246) 9.033 10.268 ( -6.497 15.077 -4.276) 16.965 10.490 ( 16.568 -2.155 -22.779) 28.249 10.838 ( 1.841 -7.229 -10.405) 12.803 10.944 ( -8.411 -1.797 -15.054) 17.338 11.272 ( 3.436 -11.807 16.565) 20.630 11.857 ( -1.733 -2.010 13.344) 13.606 12.069 ( 7.142 -11.200 8.479) 15.759 12.316 ( 0.772 -7.916 -2.926) 8.475 12.418 ( 3.657 -4.746 1.641) 6.212 12.575 ( 0.397 9.842 26.064) 27.863 12.720 ( -5.993 -0.846 7.551) 9.677 13.030 ( 1.124 -1.145 -5.993) 6.204 13.224 ( -2.357 8.736 -28.290) 29.702 13.337 ( 6.616 1.980 11.658) 13.550 14.283 ( -1.036 -8.460 -11.892) 14.631 14.778 ( -1.384 7.234 -15.598) 17.249 15.247 ( -1.489 -10.115 3.739) 10.886 15.514 ( 3.067 1.135 0.388) 3.293 15.570 ( 2.350 3.727 0.455) 4.429 15.701 ( -4.954 1.213 -3.921) 6.433 19.088 ( -1.424 0.348 -0.793) 1.667 19.165 ( 0.114 3.600 -1.473) 3.892 19.235 ( 2.369 -2.787 0.268) 3.668 19.314 ( -2.131 -2.128 0.805) 3.117 20.993 ( -1.618 6.648 22.573) 23.588 21.933 ( 10.197 -3.601 4.890) 11.869 22.208 ( -6.268 2.049 -8.775) 10.977 23.016 ( -3.051 0.633 -9.084) 9.603 ======================= Grid point 146 (38/47) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.505 ( -0.451 11.757 26.135) 28.661 4.860 ( 0.069 12.586 29.786) 32.336 4.930 ( 23.394 -19.364 1.029) 30.386 5.258 ( 21.392 -15.778 7.405) 27.593 5.877 ( -6.443 0.494 -9.959) 11.871 6.043 ( 4.457 5.979 -6.236) 9.721 6.510 ( 2.038 3.805 -2.238) 4.862 6.773 ( -3.470 -17.162 18.833) 25.715 7.427 ( -0.299 7.755 2.541) 8.166 7.862 ( -4.841 15.152 27.578) 31.836 8.325 ( 2.857 -14.594 -23.664) 27.949 9.355 ( -22.212 4.472 20.918) 30.838 9.541 ( 21.680 -10.554 -24.620) 34.461 9.751 ( 4.220 13.896 6.976) 16.111 10.427 ( -2.841 0.920 -5.690) 6.426 10.444 ( -8.896 2.711 -4.711) 10.425 10.690 ( -5.910 5.910 -7.020) 10.915 10.903 ( -11.131 -1.060 -11.248) 15.860 11.301 ( 6.553 -0.206 9.757) 11.755 11.886 ( 6.599 -9.546 6.969) 13.536 11.982 ( 1.920 -2.870 0.871) 3.561 12.167 ( 5.362 -3.757 -0.647) 6.579 12.370 ( 5.694 -0.681 2.064) 6.094 12.799 ( -6.885 -0.968 6.341) 9.410 12.840 ( 5.709 -0.563 -3.924) 6.950 13.074 ( 1.828 2.884 16.169) 16.526 13.140 ( -9.853 5.049 -11.313) 15.829 13.332 ( 16.524 -1.929 12.637) 20.892 14.112 ( -6.100 -4.239 -8.768) 11.491 14.720 ( -4.957 8.750 -14.074) 17.298 15.205 ( -1.360 -7.729 1.727) 8.035 15.461 ( 4.863 1.301 2.588) 5.660 15.638 ( -1.611 1.905 1.471) 2.896 15.707 ( -3.908 0.494 -5.444) 6.719 19.110 ( -1.519 0.820 0.090) 1.729 19.157 ( 1.750 -1.490 -0.564) 2.366 19.202 ( 0.176 3.083 -2.417) 3.921 19.320 ( -2.391 -2.777 0.424) 3.689 21.293 ( 2.026 2.305 12.683) 13.049 21.790 ( 12.477 -3.931 8.513) 15.608 22.224 ( -5.839 1.870 -7.048) 9.341 22.977 ( -6.995 1.485 -8.997) 11.493 ======================= Grid point 147 (39/47) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.289 ( 33.687 -19.579 -2.960) 39.076 4.791 ( 24.898 -20.651 6.499) 32.994 4.888 ( 5.915 12.220 11.706) 17.926 5.403 ( -4.212 8.302 25.444) 27.093 5.843 ( -6.373 3.188 -11.715) 13.712 6.045 ( 3.661 9.694 -2.283) 10.611 6.438 ( 7.358 0.690 -5.456) 9.186 6.822 ( -2.733 -19.001 19.544) 27.395 7.460 ( -0.147 -5.799 -4.772) 7.512 7.690 ( 23.188 -14.370 -4.057) 27.580 8.236 ( 13.300 3.449 -11.664) 18.024 8.987 ( -8.395 9.206 -14.650) 19.231 9.706 ( 10.482 -10.713 5.376) 15.924 10.037 ( -11.242 11.480 14.977) 21.966 10.461 ( -12.564 1.099 -2.500) 12.857 10.591 ( -12.128 2.938 5.097) 13.479 10.745 ( -4.563 -5.200 -2.446) 7.338 10.903 ( -15.428 0.488 -11.626) 19.324 11.269 ( 11.308 -5.293 3.770) 13.042 11.757 ( 14.248 2.160 5.922) 15.580 11.899 ( 6.279 0.404 -6.595) 9.115 12.145 ( -0.041 5.606 1.549) 5.816 12.311 ( 6.117 2.722 0.640) 6.725 12.669 ( 5.026 -1.493 -3.709) 6.422 12.908 ( 22.423 -13.039 0.907) 25.954 13.008 ( -8.146 -0.153 6.636) 10.508 13.318 ( -21.508 5.059 -3.420) 22.358 13.350 ( 9.804 -0.160 10.917) 14.674 14.124 ( -9.044 2.187 -3.055) 9.793 14.801 ( -8.655 9.614 -5.313) 13.985 15.120 ( 2.119 -3.624 -1.778) 4.559 15.515 ( 0.257 1.056 6.934) 7.018 15.645 ( 0.501 -2.046 -0.713) 2.224 15.704 ( -4.096 1.003 -4.924) 6.483 19.104 ( 0.313 -1.105 -0.945) 1.487 19.157 ( -0.350 2.086 0.916) 2.305 19.209 ( 0.045 2.324 -2.084) 3.122 19.315 ( -2.043 -2.899 0.047) 3.547 21.185 ( 16.426 -8.679 -0.100) 18.578 21.863 ( 4.398 1.602 15.923) 16.597 22.212 ( -6.816 1.910 -9.529) 11.871 23.006 ( -8.057 1.736 -4.764) 9.520 ======================= Grid point 148 (40/47) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.605 ( 38.595 -16.571 -0.000) 42.002 4.174 ( 32.320 -26.250 -0.000) 41.637 5.093 ( 1.815 15.677 -0.000) 15.782 5.749 ( -3.901 6.283 -0.000) 7.396 5.849 ( -6.214 4.503 0.000) 7.674 6.002 ( 16.561 -11.216 -0.000) 20.001 6.213 ( 20.921 8.009 -0.000) 22.401 6.812 ( -1.299 -18.868 0.000) 18.913 7.046 ( -3.405 -20.999 0.000) 21.273 7.654 ( 15.913 6.655 -0.000) 17.248 7.662 ( 26.141 -0.902 -0.000) 26.157 9.351 ( 15.221 -20.861 0.000) 25.823 9.351 ( -23.140 11.010 0.000) 25.626 10.293 ( -4.022 -0.835 0.000) 4.108 10.471 ( -3.616 -15.867 0.000) 16.274 10.719 ( -2.663 3.849 -0.000) 4.680 10.907 ( -7.656 8.946 -0.000) 11.774 10.999 ( 12.137 -2.964 -0.000) 12.493 11.057 ( -12.689 -1.884 0.000) 12.828 11.656 ( 13.508 -0.503 -0.000) 13.517 11.849 ( 5.253 15.553 -0.000) 16.416 12.275 ( -4.175 6.954 -0.000) 8.111 12.312 ( 10.639 2.677 -0.000) 10.971 12.440 ( 17.643 -11.789 -0.000) 21.219 12.599 ( 1.869 1.532 -0.000) 2.417 13.130 ( -3.885 -2.124 0.000) 4.428 13.300 ( 3.045 0.825 -0.000) 3.154 13.644 ( -29.791 -1.857 0.000) 29.849 14.286 ( -7.620 9.759 -0.000) 12.382 14.969 ( -9.042 1.374 0.000) 9.146 15.076 ( 2.842 6.046 -0.000) 6.680 15.537 ( 2.310 -3.354 0.000) 4.073 15.672 ( -1.855 -0.646 0.000) 1.965 15.672 ( -2.236 0.059 0.000) 2.237 19.094 ( -1.124 -0.299 0.000) 1.163 19.195 ( 1.200 3.138 -0.000) 3.360 19.205 ( -0.249 -0.502 0.000) 0.561 19.303 ( -0.929 -1.942 0.000) 2.153 20.819 ( 21.679 -11.313 -0.000) 24.453 21.927 ( 3.855 0.717 -0.000) 3.921 22.274 ( -8.778 1.815 0.000) 8.963 23.085 ( -6.282 1.210 0.000) 6.397 ======================= Grid point 155 (41/47) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.321 ( 0.000 3.513 33.102) 33.288 4.455 ( 0.000 13.297 29.438) 32.302 5.703 ( -0.000 -10.133 -4.416) 11.053 5.761 ( -0.000 -0.937 -11.081) 11.121 5.774 ( -0.000 -11.016 5.382) 12.261 6.132 ( -0.000 -3.439 -0.885) 3.551 6.394 ( 0.000 10.298 1.336) 10.384 6.611 ( 0.000 14.197 8.060) 16.326 7.375 ( -0.000 -29.280 28.630) 40.951 8.263 ( 0.000 -7.240 16.842) 18.333 8.328 ( 0.000 2.466 33.754) 33.844 8.988 ( -0.000 -0.386 -14.012) 14.018 9.199 ( 0.000 27.041 23.641) 35.918 9.986 ( 0.000 9.860 -4.103) 10.680 10.011 ( 0.000 10.623 -4.589) 11.571 10.409 ( -0.000 -4.503 -27.565) 27.931 10.493 ( -0.000 -0.655 -25.250) 25.259 10.795 ( -0.000 0.371 -19.740) 19.743 11.716 ( -0.000 -20.545 14.804) 25.323 12.024 ( 0.000 -3.514 9.331) 9.971 12.310 ( -0.000 -6.565 3.930) 7.652 12.376 ( -0.000 -7.744 -3.506) 8.501 12.483 ( -0.000 -1.583 -0.655) 1.713 12.673 ( -0.000 1.531 -10.449) 10.561 12.836 ( 0.000 5.374 19.887) 20.600 12.884 ( 0.000 3.861 -2.834) 4.789 13.005 ( 0.000 5.485 12.904) 14.022 13.521 ( 0.000 1.251 15.505) 15.555 14.202 ( -0.000 -7.007 -15.606) 17.106 14.445 ( -0.000 8.797 -21.744) 23.456 15.382 ( -0.000 -7.504 1.988) 7.763 15.501 ( 0.000 1.485 0.005) 1.485 15.563 ( 0.000 2.621 -1.326) 2.937 15.603 ( -0.000 2.001 -2.149) 2.936 19.066 ( 0.000 0.578 -0.512) 0.772 19.099 ( 0.000 3.167 -1.582) 3.540 19.317 ( -0.000 -3.430 1.158) 3.620 19.329 ( -0.000 -2.574 0.601) 2.644 21.188 ( 0.000 3.954 21.382) 21.745 21.991 ( -0.000 1.537 -13.396) 13.484 22.142 ( 0.000 -0.804 11.948) 11.975 22.860 ( -0.000 0.350 -12.495) 12.500 ======================= Grid point 156 (42/47) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.712 ( 4.827 7.905 21.414) 23.332 4.980 ( -7.712 13.571 22.666) 27.521 5.407 ( 15.983 -14.009 -3.330) 21.513 5.640 ( -0.965 0.194 -11.540) 11.582 5.707 ( 1.985 -12.660 7.397) 14.796 5.945 ( 7.691 -1.000 -9.727) 12.441 6.478 ( 5.240 4.960 0.182) 7.217 6.885 ( -20.032 6.770 -3.513) 21.435 7.456 ( -0.492 -16.879 29.741) 34.201 8.112 ( 0.286 -14.534 -13.327) 19.721 8.535 ( 27.890 2.752 22.540) 35.965 9.271 ( -25.734 6.664 22.625) 34.907 9.575 ( 22.837 -4.929 -29.322) 37.491 9.784 ( 0.084 10.374 20.164) 22.676 10.055 ( -11.299 7.315 -14.281) 19.625 10.279 ( -8.830 13.674 -5.663) 17.234 10.418 ( -3.901 1.715 -15.494) 16.069 10.635 ( -8.892 5.362 -10.436) 14.722 11.603 ( 8.382 -13.459 10.420) 18.973 11.948 ( -3.090 -11.557 -5.658) 13.234 12.247 ( 8.721 -5.622 5.273) 11.639 12.284 ( 6.416 -1.115 2.351) 6.924 12.434 ( 4.035 -0.039 -1.797) 4.417 12.644 ( -8.989 4.704 -9.087) 13.620 12.894 ( 1.906 -0.958 2.234) 3.089 12.935 ( -1.986 -0.244 2.709) 3.368 13.372 ( 0.521 -1.439 23.475) 23.525 13.683 ( 12.036 2.865 15.682) 19.975 13.957 ( -7.307 -6.062 -14.167) 17.054 14.325 ( -4.355 12.027 -19.484) 23.308 15.326 ( 1.725 -6.745 2.152) 7.287 15.482 ( -1.505 0.322 -1.696) 2.291 15.580 ( 0.516 2.824 -0.715) 2.958 15.634 ( -2.212 1.445 -0.629) 2.716 19.086 ( -0.724 1.704 0.666) 1.968 19.121 ( -0.370 3.451 -1.804) 3.912 19.237 ( 4.021 -4.102 0.004) 5.744 19.330 ( -3.030 -3.291 0.364) 4.488 21.457 ( 1.785 2.358 15.032) 15.320 21.856 ( -2.142 1.833 -10.801) 11.163 22.251 ( 6.992 -1.848 11.009) 13.172 22.743 ( -6.938 1.600 -11.918) 13.883 ======================= Grid point 157 (43/47) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.876 ( 7.096 10.679 -0.000) 12.821 4.900 ( 28.336 -20.030 -0.000) 34.700 5.391 ( 19.634 -17.586 -0.000) 26.358 5.453 ( -13.036 10.065 0.000) 16.469 5.585 ( -1.836 -0.174 0.000) 1.844 5.902 ( 0.107 10.272 -0.000) 10.272 6.448 ( 4.414 2.491 -0.000) 5.068 7.101 ( -15.394 -10.865 0.000) 18.842 7.528 ( 1.723 -17.444 0.000) 17.529 7.784 ( 2.033 4.041 -0.000) 4.524 8.630 ( 8.095 10.690 -0.000) 13.409 8.760 ( 35.618 -15.431 -0.000) 38.817 9.835 ( -14.540 10.194 0.000) 17.757 10.008 ( 8.469 -0.673 -0.000) 8.496 10.167 ( -17.739 4.388 0.000) 18.273 10.410 ( -11.081 11.698 -0.000) 16.113 10.521 ( -17.537 1.974 0.000) 17.648 10.754 ( -10.027 -2.398 0.000) 10.310 11.449 ( 10.680 -2.323 -0.000) 10.930 11.844 ( -5.459 -6.220 0.000) 8.275 12.052 ( 16.143 -6.170 -0.000) 17.282 12.194 ( 10.668 1.756 -0.000) 10.812 12.365 ( 5.942 0.922 -0.000) 6.014 12.702 ( 0.009 -0.020 0.000) 0.022 12.980 ( -13.421 5.686 0.000) 14.576 12.983 ( -5.452 -1.824 0.000) 5.749 13.304 ( 14.415 -11.356 -0.000) 18.351 13.623 ( 18.631 0.600 -0.000) 18.641 13.961 ( -13.600 -2.368 0.000) 13.805 14.481 ( -10.907 14.753 -0.000) 18.347 15.213 ( 4.409 -5.859 0.000) 7.332 15.544 ( -5.597 0.118 0.000) 5.599 15.586 ( 0.741 2.448 -0.000) 2.558 15.663 ( -1.228 0.095 0.000) 1.232 19.127 ( 0.319 2.049 -0.000) 2.074 19.149 ( 2.431 -2.149 -0.000) 3.244 19.153 ( -0.979 2.852 -0.000) 3.016 19.326 ( -2.821 -3.516 0.000) 4.507 21.441 ( 11.031 -4.688 -0.000) 11.986 21.936 ( -10.323 5.078 0.000) 11.504 22.144 ( 12.381 -2.907 -0.000) 12.718 22.825 ( -10.966 2.938 0.000) 11.353 ======================= Grid point 166 (44/47) ======================= q-point: (-0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.869 ( 0.000 7.943 -3.573) 8.710 4.869 ( 0.000 7.943 3.573) 8.710 5.502 ( 0.000 0.831 -2.413) 2.552 5.502 ( 0.000 0.831 2.413) 2.552 6.008 ( -0.000 -12.391 -7.599) 14.536 6.008 ( 0.000 -12.391 7.599) 14.536 6.542 ( 0.000 6.574 -8.054) 10.397 6.542 ( 0.000 6.574 8.054) 10.397 8.077 ( -0.000 -22.293 -25.776) 34.079 8.077 ( 0.000 -22.293 25.776) 34.079 9.007 ( 0.000 10.445 -2.766) 10.805 9.007 ( 0.000 10.445 2.766) 10.805 9.704 ( 0.000 -3.875 -10.137) 10.853 9.704 ( 0.000 -3.875 10.137) 10.853 9.917 ( -0.000 8.141 -16.130) 18.068 9.917 ( 0.000 8.141 16.130) 18.068 10.281 ( 0.000 13.944 -9.576) 16.916 10.281 ( 0.000 13.944 9.576) 16.916 11.994 ( 0.000 -16.135 -8.349) 18.167 11.994 ( 0.000 -16.135 8.349) 18.167 12.366 ( 0.000 -0.313 -0.264) 0.409 12.366 ( 0.000 -0.313 0.264) 0.409 12.455 ( 0.000 1.024 -1.600) 1.900 12.455 ( 0.000 1.024 1.600) 1.900 12.957 ( 0.000 -2.123 -0.002) 2.123 12.957 ( 0.000 -2.123 0.002) 2.123 13.695 ( 0.000 1.226 -27.756) 27.783 13.695 ( 0.000 1.226 27.756) 27.783 13.926 ( 0.000 4.962 -18.296) 18.957 13.926 ( 0.000 4.962 18.296) 18.957 15.438 ( 0.000 -3.054 -2.816) 4.154 15.438 ( 0.000 -3.054 2.816) 4.154 15.573 ( 0.000 2.687 -0.471) 2.728 15.573 ( 0.000 2.687 0.471) 2.728 19.069 ( 0.000 1.881 -0.773) 2.034 19.069 ( 0.000 1.881 0.773) 2.034 19.334 ( 0.000 -3.320 -0.043) 3.320 19.334 ( 0.000 -3.320 0.043) 3.320 21.635 ( 0.000 2.289 -16.014) 16.177 21.635 ( 0.000 2.289 16.014) 16.177 22.501 ( 0.000 -0.088 -15.955) 15.955 22.501 ( 0.000 -0.088 15.955) 15.955 ======================= Grid point 262 (45/47) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.500 ( -0.000 12.029 33.624) 35.711 4.877 ( -0.000 19.966 24.300) 31.451 5.265 ( -0.000 -18.290 10.788) 21.234 5.655 ( -0.000 -4.031 -4.263) 5.867 5.664 ( -0.000 -7.203 -8.882) 11.436 6.083 ( -0.000 -2.280 -7.180) 7.533 6.677 ( -0.000 -16.994 10.739) 20.103 6.709 ( -0.000 16.024 -4.148) 16.552 7.094 ( -0.000 15.863 11.026) 19.319 8.035 ( -0.000 -11.358 3.793) 11.974 8.464 ( -0.000 8.921 38.583) 39.601 8.881 ( -0.000 -8.493 -4.993) 9.852 9.737 ( -0.000 16.639 17.447) 24.109 10.090 ( 0.000 -3.259 -19.164) 19.439 10.195 ( -0.000 1.668 -21.805) 21.868 10.502 ( -0.000 12.938 -9.265) 15.913 10.530 ( -0.000 0.489 -12.890) 12.899 10.689 ( -0.000 -9.001 -10.820) 14.075 11.391 ( -0.000 -1.507 13.034) 13.121 11.881 ( -0.000 -6.648 -2.285) 7.030 12.112 ( -0.000 -8.708 12.590) 15.308 12.242 ( -0.000 -2.939 4.789) 5.619 12.422 ( -0.000 -3.136 3.919) 5.019 12.691 ( -0.000 0.388 1.345) 1.400 12.943 ( -0.000 2.010 -3.769) 4.271 13.010 ( -0.000 4.023 -17.920) 18.366 13.095 ( -0.000 5.551 24.656) 25.273 13.594 ( -0.000 3.149 17.625) 17.904 14.011 ( -0.000 -6.785 -14.408) 15.926 14.634 ( -0.000 3.559 -18.325) 18.667 15.195 ( -0.000 -5.822 6.274) 8.559 15.531 ( -0.000 0.943 -4.449) 4.548 15.623 ( -0.000 -0.407 -0.722) 0.829 15.633 ( -0.000 2.474 -0.675) 2.565 19.090 ( -0.000 1.541 0.911) 1.790 19.189 ( -0.000 2.680 -1.379) 3.014 19.219 ( -0.000 -4.168 0.788) 4.242 19.262 ( -0.000 -1.408 -1.806) 2.290 21.311 ( -0.000 5.718 17.948) 18.837 22.008 ( 0.000 -0.772 -12.557) 12.581 22.122 ( -0.000 -0.505 12.611) 12.622 22.862 ( 0.000 -0.448 -12.421) 12.429 ======================= Grid point 263 (46/47) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.962 ( 13.437 -0.000 13.437) 19.003 5.047 ( 12.806 0.000 12.806) 18.110 5.324 ( 3.914 0.000 3.914) 5.536 5.367 ( 11.495 -0.000 11.495) 16.256 5.653 ( -8.953 0.000 -8.953) 12.661 5.980 ( -7.871 0.000 -7.871) 11.132 6.624 ( 4.118 0.000 4.118) 5.824 6.778 ( 3.649 -0.000 3.649) 5.161 7.388 ( -2.304 -0.000 -2.304) 3.258 7.864 ( -13.900 0.000 -13.900) 19.658 8.587 ( 31.483 -0.000 31.483) 44.524 9.376 ( -1.276 -0.000 -1.276) 1.804 9.438 ( -0.054 0.000 -0.054) 0.076 10.044 ( 9.030 -0.000 9.030) 12.771 10.139 ( -22.018 0.000 -22.018) 31.138 10.369 ( 0.899 0.000 0.899) 1.272 10.551 ( -8.962 0.000 -8.962) 12.674 10.594 ( -9.326 -0.000 -9.326) 13.188 11.485 ( 6.377 -0.000 6.377) 9.018 11.779 ( -5.832 0.000 -5.832) 8.247 12.147 ( 11.227 0.000 11.227) 15.877 12.276 ( 5.742 0.000 5.742) 8.120 12.435 ( 1.583 0.000 1.583) 2.239 12.701 ( -7.477 0.000 -7.477) 10.575 12.882 ( 1.409 0.000 1.409) 1.992 12.943 ( -4.951 0.000 -4.951) 7.002 13.330 ( 10.563 -0.000 10.563) 14.938 13.728 ( 14.919 0.000 14.919) 21.098 13.872 ( -7.906 0.000 -7.906) 11.181 14.506 ( -13.195 0.000 -13.195) 18.660 15.217 ( 4.546 0.000 4.546) 6.429 15.484 ( -3.440 0.000 -3.440) 4.865 15.621 ( -0.809 0.000 -0.809) 1.144 15.649 ( -0.395 0.000 -0.395) 0.559 19.135 ( 1.581 0.000 1.581) 2.236 19.154 ( 0.770 -0.000 0.770) 1.088 19.205 ( -1.063 0.000 -1.063) 1.503 19.248 ( -2.369 -0.000 -2.369) 3.351 21.492 ( 8.146 0.000 8.146) 11.521 21.879 ( -4.670 0.000 -4.670) 6.604 22.229 ( 8.685 0.000 8.685) 12.283 22.764 ( -10.201 0.000 -10.201) 14.426 ======================= Grid point 274 (47/47) ======================= q-point: (-0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.87e-04 5.87e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.128 ( 0.000 12.837 -12.729) 18.078 5.128 ( 0.000 12.837 12.729) 18.078 5.433 ( 0.000 -9.429 -7.323) 11.938 5.433 ( 0.000 -9.429 7.323) 11.938 5.763 ( 0.000 -4.430 -14.943) 15.586 5.763 ( 0.000 -4.430 14.943) 15.586 6.703 ( 0.000 5.485 -1.528) 5.694 6.703 ( 0.000 5.485 1.528) 5.694 7.616 ( 0.000 -12.731 -26.675) 29.558 7.616 ( 0.000 -12.731 26.675) 29.558 9.220 ( 0.000 6.413 -1.378) 6.560 9.220 ( 0.000 6.413 1.378) 6.560 9.585 ( 0.000 -4.667 -6.487) 7.991 9.585 ( 0.000 -4.667 6.487) 7.991 10.190 ( 0.000 12.292 -18.163) 21.931 10.190 ( 0.000 12.292 18.163) 21.931 10.474 ( 0.000 -0.946 -3.022) 3.167 10.474 ( 0.000 -0.946 3.022) 3.167 11.674 ( 0.000 -6.995 -10.648) 12.740 11.674 ( 0.000 -6.995 10.648) 12.740 12.360 ( 0.000 -0.191 -1.501) 1.513 12.360 ( 0.000 -0.191 1.501) 1.513 12.481 ( 0.000 0.800 -6.864) 6.910 12.481 ( 0.000 0.800 6.864) 6.910 12.908 ( 0.000 -1.368 -0.055) 1.369 12.908 ( 0.000 -1.368 0.055) 1.369 13.615 ( 0.000 -3.661 -17.674) 18.049 13.615 ( 0.000 -3.661 17.674) 18.049 14.115 ( 0.000 5.947 -22.604) 23.373 14.115 ( 0.000 5.947 22.604) 23.373 15.366 ( 0.000 -2.161 -7.252) 7.568 15.366 ( 0.000 -2.161 7.252) 7.568 15.626 ( 0.000 1.290 -0.251) 1.314 15.626 ( 0.000 1.290 0.251) 1.314 19.135 ( 0.000 3.542 -2.541) 4.359 19.135 ( 0.000 3.542 2.541) 4.359 19.235 ( 0.000 -4.393 -0.268) 4.401 19.235 ( 0.000 -4.393 0.268) 4.401 21.687 ( 0.000 1.451 -13.557) 13.635 21.687 ( 0.000 1.451 13.557) 13.635 22.498 ( 0.000 -0.121 -16.028) 16.028 22.498 ( 0.000 -0.121 16.028) 16.028 =================== 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 1434.232 1434.232 1434.232 -0.000 0.000 0.000 3/42000 20.0 2942.794 2942.794 2942.794 -0.000 0.000 0.000 3/42000 30.0 1957.352 1957.352 1957.352 -0.000 0.000 0.000 3/42000 40.0 1205.798 1205.798 1205.798 -0.000 0.000 0.000 3/42000 50.0 797.542 797.542 797.542 -0.000 -0.000 0.000 3/42000 60.0 552.045 552.045 552.045 -0.000 -0.000 0.000 3/42000 70.0 396.930 396.930 396.930 -0.000 -0.000 0.000 3/42000 80.0 295.792 295.792 295.792 -0.000 -0.000 0.000 3/42000 90.0 228.018 228.018 228.018 -0.000 -0.000 0.000 3/42000 100.0 181.323 181.323 181.323 -0.000 -0.000 0.000 3/42000 110.0 148.215 148.215 148.215 -0.000 -0.000 0.000 3/42000 120.0 124.065 124.065 124.065 -0.000 -0.000 0.000 3/42000 130.0 105.973 105.973 105.973 -0.000 0.000 0.000 3/42000 140.0 92.080 92.080 92.080 -0.000 0.000 0.000 3/42000 150.0 81.175 81.175 81.175 -0.000 0.000 0.000 3/42000 160.0 72.444 72.444 72.444 -0.000 0.000 0.000 3/42000 170.0 65.333 65.333 65.333 -0.000 0.000 0.000 3/42000 180.0 59.449 59.449 59.449 -0.000 0.000 0.000 3/42000 190.0 54.516 54.516 54.516 -0.000 0.000 0.000 3/42000 200.0 50.328 50.328 50.328 -0.000 0.000 0.000 3/42000 210.0 46.735 46.735 46.735 -0.000 0.000 0.000 3/42000 220.0 43.621 43.621 43.621 -0.000 0.000 0.000 3/42000 230.0 40.901 40.901 40.901 -0.000 0.000 0.000 3/42000 240.0 38.505 38.505 38.505 -0.000 0.000 0.000 3/42000 250.0 36.379 36.379 36.379 -0.000 0.000 0.000 3/42000 260.0 34.482 34.482 34.482 -0.000 0.000 0.000 3/42000 270.0 32.778 32.778 32.778 -0.000 0.000 0.000 3/42000 280.0 31.240 31.240 31.240 -0.000 0.000 0.000 3/42000 290.0 29.844 29.844 29.844 -0.000 0.000 0.000 3/42000 300.0 28.573 28.573 28.573 -0.000 0.000 0.000 3/42000 310.0 27.409 27.409 27.409 -0.000 0.000 0.000 3/42000 320.0 26.341 26.341 26.341 -0.000 0.000 0.000 3/42000 330.0 25.356 25.356 25.356 -0.000 0.000 0.000 3/42000 340.0 24.445 24.445 24.445 -0.000 0.000 0.000 3/42000 350.0 23.600 23.600 23.600 -0.000 0.000 0.000 3/42000 360.0 22.814 22.814 22.814 -0.000 0.000 0.000 3/42000 370.0 22.081 22.081 22.081 -0.000 0.000 0.000 3/42000 380.0 21.396 21.396 21.396 -0.000 0.000 0.000 3/42000 390.0 20.754 20.754 20.754 -0.000 0.000 0.000 3/42000 400.0 20.151 20.151 20.151 -0.000 0.000 0.000 3/42000 410.0 19.584 19.584 19.584 -0.000 0.000 0.000 3/42000 420.0 19.049 19.049 19.049 -0.000 0.000 0.000 3/42000 430.0 18.544 18.544 18.544 -0.000 0.000 0.000 3/42000 440.0 18.066 18.066 18.066 -0.000 0.000 0.000 3/42000 450.0 17.613 17.613 17.613 -0.000 0.000 0.000 3/42000 460.0 17.184 17.184 17.184 -0.000 0.000 0.000 3/42000 470.0 16.775 16.775 16.775 -0.000 0.000 0.000 3/42000 480.0 16.386 16.386 16.386 -0.000 0.000 0.000 3/42000 490.0 16.016 16.016 16.016 -0.000 0.000 0.000 3/42000 500.0 15.663 15.663 15.663 -0.000 0.000 0.000 3/42000 510.0 15.326 15.326 15.326 -0.000 0.000 0.000 3/42000 520.0 15.003 15.003 15.003 -0.000 0.000 0.000 3/42000 530.0 14.694 14.694 14.694 -0.000 0.000 0.000 3/42000 540.0 14.398 14.398 14.398 -0.000 0.000 0.000 3/42000 550.0 14.114 14.114 14.114 -0.000 0.000 0.000 3/42000 560.0 13.842 13.842 13.842 -0.000 0.000 0.000 3/42000 570.0 13.580 13.580 13.580 -0.000 0.000 0.000 3/42000 580.0 13.329 13.329 13.329 -0.000 0.000 0.000 3/42000 590.0 13.086 13.086 13.086 -0.000 0.000 0.000 3/42000 600.0 12.853 12.853 12.853 -0.000 0.000 0.000 3/42000 610.0 12.628 12.628 12.628 -0.000 0.000 0.000 3/42000 620.0 12.412 12.412 12.412 -0.000 0.000 0.000 3/42000 630.0 12.202 12.202 12.202 -0.000 0.000 0.000 3/42000 640.0 12.000 12.000 12.000 -0.000 0.000 0.000 3/42000 650.0 11.805 11.805 11.805 -0.000 0.000 0.000 3/42000 660.0 11.616 11.616 11.616 -0.000 0.000 0.000 3/42000 670.0 11.433 11.433 11.433 -0.000 0.000 0.000 3/42000 680.0 11.256 11.256 11.256 -0.000 0.000 0.000 3/42000 690.0 11.085 11.085 11.085 -0.000 0.000 0.000 3/42000 700.0 10.919 10.919 10.919 -0.000 0.000 0.000 3/42000 710.0 10.758 10.758 10.758 -0.000 0.000 0.000 3/42000 720.0 10.601 10.601 10.601 -0.000 0.000 0.000 3/42000 730.0 10.450 10.450 10.450 -0.000 0.000 0.000 3/42000 740.0 10.302 10.302 10.302 -0.000 0.000 0.000 3/42000 750.0 10.159 10.159 10.159 -0.000 0.000 0.000 3/42000 760.0 10.020 10.020 10.020 -0.000 0.000 0.000 3/42000 770.0 9.885 9.885 9.885 -0.000 0.000 0.000 3/42000 780.0 9.753 9.753 9.753 -0.000 0.000 0.000 3/42000 790.0 9.625 9.625 9.625 -0.000 0.000 0.000 3/42000 800.0 9.501 9.501 9.501 -0.000 0.000 0.000 3/42000 810.0 9.379 9.379 9.379 -0.000 0.000 0.000 3/42000 820.0 9.261 9.261 9.261 -0.000 0.000 0.000 3/42000 830.0 9.146 9.146 9.146 -0.000 0.000 0.000 3/42000 840.0 9.034 9.034 9.034 -0.000 0.000 0.000 3/42000 850.0 8.924 8.924 8.924 -0.000 0.000 0.000 3/42000 860.0 8.817 8.817 8.817 -0.000 0.000 0.000 3/42000 870.0 8.713 8.713 8.713 -0.000 0.000 0.000 3/42000 880.0 8.611 8.611 8.611 -0.000 0.000 0.000 3/42000 890.0 8.512 8.512 8.512 -0.000 0.000 0.000 3/42000 900.0 8.414 8.414 8.414 -0.000 0.000 0.000 3/42000 910.0 8.320 8.320 8.320 -0.000 0.000 0.000 3/42000 920.0 8.227 8.227 8.227 -0.000 0.000 0.000 3/42000 930.0 8.136 8.136 8.136 -0.000 0.000 0.000 3/42000 940.0 8.048 8.048 8.048 -0.000 0.000 0.000 3/42000 950.0 7.961 7.961 7.961 -0.000 0.000 0.000 3/42000 960.0 7.876 7.876 7.876 -0.000 0.000 0.000 3/42000 970.0 7.793 7.793 7.793 -0.000 0.000 0.000 3/42000 980.0 7.712 7.712 7.712 -0.000 0.000 0.000 3/42000 990.0 7.632 7.632 7.632 -0.000 0.000 0.000 3/42000 1000.0 7.554 7.554 7.554 -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 2026-01-07 19:52:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|