----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:28:34]------------------------- 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 5.431118325000000 5.431118325000000 b 5.431118325000000 0.000000000000000 5.431118325000000 c 5.431118325000000 5.431118325000000 0.000000000000000 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 *3 S 0.38111536852866 0.38111536852866 0.38111536852866 32.065 4 S 0.86888463147134 0.39334610558598 0.86888463147134 32.065 5 S 0.86888463147134 0.86888463147134 0.86888463147134 32.065 6 S 0.38111536852866 0.38111536852866 0.85665389441403 32.065 7 S 0.38111536852866 0.85665389441402 0.38111536852866 32.065 8 S 0.39334610558598 0.86888463147134 0.86888463147134 32.065 9 S 0.86888463147134 0.86888463147134 0.39334610558598 32.065 10 S 0.85665389441403 0.38111536852866 0.38111536852866 32.065 *11 Lu 0.62500000000000 0.12500000000000 0.62500000000000 174.967 12 Lu 0.62500000000000 0.62500000000000 0.12500000000000 174.967 13 Lu 0.12500000000000 0.62500000000000 0.62500000000000 174.967 14 Lu 0.62500000000000 0.62500000000000 0.62500000000000 174.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.862236650000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.862236650000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.862236650000000 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.25000000000000 0.75000000000000 0.75000000000000 24.305 > 2 3 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 4 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 > 2 5 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.75000000000000 0.75000000000000 0.25000000000000 24.305 > 2 7 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 8 Mg 0.75000000000000 0.25000000000000 0.75000000000000 24.305 > 2 *9 S 0.38111536852866 0.88111536852866 0.88111536852866 32.065 > 3 10 S 0.13111536852866 0.36888463147134 0.63111536852866 32.065 > 4 11 S 0.36888463147134 0.36888463147134 0.86888463147134 32.065 > 5 12 S 0.61888463147134 0.11888463147134 0.88111536852866 32.065 > 6 13 S 0.11888463147134 0.88111536852866 0.61888463147134 32.065 > 7 14 S 0.36888463147134 0.13111536852866 0.63111536852866 32.065 > 8 15 S 0.13111536852866 0.13111536852866 0.86888463147134 32.065 > 9 16 S 0.88111536852866 0.11888463147134 0.61888463147134 32.065 > 10 17 S 0.38111536852866 0.38111536852866 0.38111536852866 32.065 > 3 18 S 0.13111536852866 0.86888463147134 0.13111536852866 32.065 > 4 19 S 0.36888463147134 0.86888463147134 0.36888463147134 32.065 > 5 20 S 0.61888463147134 0.61888463147134 0.38111536852866 32.065 > 6 21 S 0.11888463147134 0.38111536852866 0.11888463147134 32.065 > 7 22 S 0.36888463147134 0.63111536852866 0.13111536852866 32.065 > 8 23 S 0.13111536852866 0.63111536852866 0.36888463147134 32.065 > 9 24 S 0.88111536852866 0.61888463147134 0.11888463147134 32.065 > 10 25 S 0.88111536852866 0.88111536852866 0.38111536852866 32.065 > 3 26 S 0.63111536852866 0.36888463147134 0.13111536852866 32.065 > 4 27 S 0.86888463147134 0.36888463147134 0.36888463147134 32.065 > 5 28 S 0.11888463147134 0.11888463147134 0.38111536852866 32.065 > 6 29 S 0.61888463147134 0.88111536852866 0.11888463147134 32.065 > 7 30 S 0.86888463147134 0.13111536852866 0.13111536852866 32.065 > 8 31 S 0.63111536852866 0.13111536852866 0.36888463147134 32.065 > 9 32 S 0.38111536852866 0.11888463147134 0.11888463147134 32.065 > 10 33 S 0.88111536852866 0.38111536852866 0.88111536852866 32.065 > 3 34 S 0.63111536852866 0.86888463147134 0.63111536852866 32.065 > 4 35 S 0.86888463147134 0.86888463147134 0.86888463147134 32.065 > 5 36 S 0.11888463147134 0.61888463147134 0.88111536852866 32.065 > 6 37 S 0.61888463147134 0.38111536852866 0.61888463147134 32.065 > 7 38 S 0.86888463147134 0.63111536852866 0.63111536852866 32.065 > 8 39 S 0.63111536852866 0.63111536852866 0.86888463147134 32.065 > 9 40 S 0.38111536852866 0.61888463147134 0.61888463147134 32.065 > 10 *41 Lu 0.37500000000000 0.12500000000000 0.87500000000000 174.967 > 11 42 Lu 0.87500000000000 0.87500000000000 0.62500000000000 174.967 > 12 43 Lu 0.62500000000000 0.87500000000000 0.87500000000000 174.967 > 13 44 Lu 0.12500000000000 0.12500000000000 0.62500000000000 174.967 > 14 45 Lu 0.37500000000000 0.62500000000000 0.37500000000000 174.967 > 11 46 Lu 0.87500000000000 0.37500000000000 0.12500000000000 174.967 > 12 47 Lu 0.62500000000000 0.37500000000000 0.37500000000000 174.967 > 13 48 Lu 0.12500000000000 0.62500000000000 0.12500000000000 174.967 > 14 49 Lu 0.87500000000000 0.12500000000000 0.37500000000000 174.967 > 11 50 Lu 0.37500000000000 0.87500000000000 0.12500000000000 174.967 > 12 51 Lu 0.12500000000000 0.87500000000000 0.37500000000000 174.967 > 13 52 Lu 0.62500000000000 0.12500000000000 0.12500000000000 174.967 > 14 53 Lu 0.87500000000000 0.62500000000000 0.87500000000000 174.967 > 11 54 Lu 0.37500000000000 0.37500000000000 0.62500000000000 174.967 > 12 55 Lu 0.12500000000000 0.37500000000000 0.87500000000000 174.967 > 13 56 Lu 0.62500000000000 0.62500000000000 0.62500000000000 174.967 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.862236650000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.862236650000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.862236650000000 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.25000000000000 0.75000000000000 0.75000000000000 24.305 > 2 3 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 4 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 > 2 5 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.75000000000000 0.75000000000000 0.25000000000000 24.305 > 2 7 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 8 Mg 0.75000000000000 0.25000000000000 0.75000000000000 24.305 > 2 *9 S 0.38111536852866 0.88111536852866 0.88111536852866 32.065 > 3 10 S 0.13111536852866 0.36888463147134 0.63111536852866 32.065 > 4 11 S 0.36888463147134 0.36888463147134 0.86888463147134 32.065 > 5 12 S 0.61888463147134 0.11888463147134 0.88111536852866 32.065 > 6 13 S 0.11888463147134 0.88111536852866 0.61888463147134 32.065 > 7 14 S 0.36888463147134 0.13111536852866 0.63111536852866 32.065 > 8 15 S 0.13111536852866 0.13111536852866 0.86888463147134 32.065 > 9 16 S 0.88111536852866 0.11888463147134 0.61888463147134 32.065 > 10 17 S 0.38111536852866 0.38111536852866 0.38111536852866 32.065 > 3 18 S 0.13111536852866 0.86888463147134 0.13111536852866 32.065 > 4 19 S 0.36888463147134 0.86888463147134 0.36888463147134 32.065 > 5 20 S 0.61888463147134 0.61888463147134 0.38111536852866 32.065 > 6 21 S 0.11888463147134 0.38111536852866 0.11888463147134 32.065 > 7 22 S 0.36888463147134 0.63111536852866 0.13111536852866 32.065 > 8 23 S 0.13111536852866 0.63111536852866 0.36888463147134 32.065 > 9 24 S 0.88111536852866 0.61888463147134 0.11888463147134 32.065 > 10 25 S 0.88111536852866 0.88111536852866 0.38111536852866 32.065 > 3 26 S 0.63111536852866 0.36888463147134 0.13111536852866 32.065 > 4 27 S 0.86888463147134 0.36888463147134 0.36888463147134 32.065 > 5 28 S 0.11888463147134 0.11888463147134 0.38111536852866 32.065 > 6 29 S 0.61888463147134 0.88111536852866 0.11888463147134 32.065 > 7 30 S 0.86888463147134 0.13111536852866 0.13111536852866 32.065 > 8 31 S 0.63111536852866 0.13111536852866 0.36888463147134 32.065 > 9 32 S 0.38111536852866 0.11888463147134 0.11888463147134 32.065 > 10 33 S 0.88111536852866 0.38111536852866 0.88111536852866 32.065 > 3 34 S 0.63111536852866 0.86888463147134 0.63111536852866 32.065 > 4 35 S 0.86888463147134 0.86888463147134 0.86888463147134 32.065 > 5 36 S 0.11888463147134 0.61888463147134 0.88111536852866 32.065 > 6 37 S 0.61888463147134 0.38111536852866 0.61888463147134 32.065 > 7 38 S 0.86888463147134 0.63111536852866 0.63111536852866 32.065 > 8 39 S 0.63111536852866 0.63111536852866 0.86888463147134 32.065 > 9 40 S 0.38111536852866 0.61888463147134 0.61888463147134 32.065 > 10 *41 Lu 0.37500000000000 0.12500000000000 0.87500000000000 174.967 > 11 42 Lu 0.87500000000000 0.87500000000000 0.62500000000000 174.967 > 12 43 Lu 0.62500000000000 0.87500000000000 0.87500000000000 174.967 > 13 44 Lu 0.12500000000000 0.12500000000000 0.62500000000000 174.967 > 14 45 Lu 0.37500000000000 0.62500000000000 0.37500000000000 174.967 > 11 46 Lu 0.87500000000000 0.37500000000000 0.12500000000000 174.967 > 12 47 Lu 0.62500000000000 0.37500000000000 0.37500000000000 174.967 > 13 48 Lu 0.12500000000000 0.62500000000000 0.12500000000000 174.967 > 14 49 Lu 0.87500000000000 0.12500000000000 0.37500000000000 174.967 > 11 50 Lu 0.37500000000000 0.87500000000000 0.12500000000000 174.967 > 12 51 Lu 0.12500000000000 0.87500000000000 0.37500000000000 174.967 > 13 52 Lu 0.62500000000000 0.12500000000000 0.12500000000000 174.967 > 14 53 Lu 0.87500000000000 0.62500000000000 0.87500000000000 174.967 > 11 54 Lu 0.37500000000000 0.37500000000000 0.62500000000000 174.967 > 12 55 Lu 0.12500000000000 0.37500000000000 0.87500000000000 174.967 > 13 56 Lu 0.62500000000000 0.62500000000000 0.62500000000000 174.967 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5739623 0.0000000 0.0000000 0.0000000 5.5739623 0.0000000 0.0000000 0.0000000 5.5739623 -------------------------- Born effective charges -------------------------- 1 Mg 2.4156553 0.0000000 0.0000000 0.0000000 2.4156553 0.0000000 0.0000000 0.0000000 2.4156553 2 Mg 2.4156553 0.0000000 0.0000000 0.0000000 2.4156553 0.0000000 0.0000000 0.0000000 2.4156553 3 S -2.3762192 -0.0432276 -0.0432276 -0.0432276 -2.3762192 -0.0432276 -0.0432276 -0.0432276 -2.3762192 4 S -2.3762192 0.0432276 -0.0432276 0.0432276 -2.3762192 0.0432276 -0.0432276 0.0432276 -2.3762192 5 S -2.3762192 -0.0432276 -0.0432276 -0.0432276 -2.3762192 -0.0432276 -0.0432276 -0.0432276 -2.3762192 6 S -2.3762192 -0.0432276 0.0432276 -0.0432276 -2.3762192 0.0432276 0.0432276 0.0432276 -2.3762192 7 S -2.3762192 0.0432276 -0.0432276 0.0432276 -2.3762192 0.0432276 -0.0432276 0.0432276 -2.3762192 8 S -2.3762192 0.0432276 0.0432276 0.0432276 -2.3762192 -0.0432276 0.0432276 -0.0432276 -2.3762192 9 S -2.3762192 -0.0432276 0.0432276 -0.0432276 -2.3762192 0.0432276 0.0432276 0.0432276 -2.3762192 10 S -2.3762192 0.0432276 0.0432276 0.0432276 -2.3762192 -0.0432276 0.0432276 -0.0432276 -2.3762192 11 Lu 3.5446108 -0.6707319 0.6707319 -0.6707319 3.5446108 -0.6707319 0.6707319 -0.6707319 3.5446108 12 Lu 3.5446108 0.6707319 -0.6707319 0.6707319 3.5446108 -0.6707319 -0.6707319 -0.6707319 3.5446108 13 Lu 3.5446108 -0.6707319 -0.6707319 -0.6707319 3.5446108 0.6707319 -0.6707319 0.6707319 3.5446108 14 Lu 3.5446108 0.6707319 0.6707319 0.6707319 3.5446108 0.6707319 0.6707319 0.6707319 3.5446108 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.017 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.018 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (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 2026-01-08 00:28:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:28:36]------------------------- 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 5.431118325000000 5.431118325000000 b 5.431118325000000 0.000000000000000 5.431118325000000 c 5.431118325000000 5.431118325000000 0.000000000000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 3 S 0.38111536852866 0.38111536852866 0.38111536852866 32.065 4 S 0.86888463147134 0.39334610558598 0.86888463147134 32.065 5 S 0.86888463147134 0.86888463147134 0.86888463147134 32.065 6 S 0.38111536852866 0.38111536852866 0.85665389441403 32.065 7 S 0.38111536852866 0.85665389441402 0.38111536852866 32.065 8 S 0.39334610558598 0.86888463147134 0.86888463147134 32.065 9 S 0.86888463147134 0.86888463147134 0.39334610558598 32.065 10 S 0.85665389441403 0.38111536852866 0.38111536852866 32.065 11 Lu 0.62500000000000 0.12500000000000 0.62500000000000 174.967 12 Lu 0.62500000000000 0.62500000000000 0.12500000000000 174.967 13 Lu 0.12500000000000 0.62500000000000 0.62500000000000 174.967 14 Lu 0.62500000000000 0.62500000000000 0.62500000000000 174.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.862236650000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.862236650000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.862236650000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.25000000000000 0.75000000000000 0.75000000000000 24.305 > 2 3 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 4 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 > 2 5 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.75000000000000 0.75000000000000 0.25000000000000 24.305 > 2 7 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 8 Mg 0.75000000000000 0.25000000000000 0.75000000000000 24.305 > 2 9 S 0.38111536852866 0.88111536852866 0.88111536852866 32.065 > 9 10 S 0.13111536852866 0.36888463147134 0.63111536852866 32.065 > 10 11 S 0.36888463147134 0.36888463147134 0.86888463147134 32.065 > 11 12 S 0.61888463147134 0.11888463147134 0.88111536852866 32.065 > 12 13 S 0.11888463147134 0.88111536852866 0.61888463147134 32.065 > 13 14 S 0.36888463147134 0.13111536852866 0.63111536852866 32.065 > 14 15 S 0.13111536852866 0.13111536852866 0.86888463147134 32.065 > 15 16 S 0.88111536852866 0.11888463147134 0.61888463147134 32.065 > 16 17 S 0.38111536852866 0.38111536852866 0.38111536852866 32.065 > 9 18 S 0.13111536852866 0.86888463147134 0.13111536852866 32.065 > 10 19 S 0.36888463147134 0.86888463147134 0.36888463147134 32.065 > 11 20 S 0.61888463147134 0.61888463147134 0.38111536852866 32.065 > 12 21 S 0.11888463147134 0.38111536852866 0.11888463147134 32.065 > 13 22 S 0.36888463147134 0.63111536852866 0.13111536852866 32.065 > 14 23 S 0.13111536852866 0.63111536852866 0.36888463147134 32.065 > 15 24 S 0.88111536852866 0.61888463147134 0.11888463147134 32.065 > 16 25 S 0.88111536852866 0.88111536852866 0.38111536852866 32.065 > 9 26 S 0.63111536852866 0.36888463147134 0.13111536852866 32.065 > 10 27 S 0.86888463147134 0.36888463147134 0.36888463147134 32.065 > 11 28 S 0.11888463147134 0.11888463147134 0.38111536852866 32.065 > 12 29 S 0.61888463147134 0.88111536852866 0.11888463147134 32.065 > 13 30 S 0.86888463147134 0.13111536852866 0.13111536852866 32.065 > 14 31 S 0.63111536852866 0.13111536852866 0.36888463147134 32.065 > 15 32 S 0.38111536852866 0.11888463147134 0.11888463147134 32.065 > 16 33 S 0.88111536852866 0.38111536852866 0.88111536852866 32.065 > 9 34 S 0.63111536852866 0.86888463147134 0.63111536852866 32.065 > 10 35 S 0.86888463147134 0.86888463147134 0.86888463147134 32.065 > 11 36 S 0.11888463147134 0.61888463147134 0.88111536852866 32.065 > 12 37 S 0.61888463147134 0.38111536852866 0.61888463147134 32.065 > 13 38 S 0.86888463147134 0.63111536852866 0.63111536852866 32.065 > 14 39 S 0.63111536852866 0.63111536852866 0.86888463147134 32.065 > 15 40 S 0.38111536852866 0.61888463147134 0.61888463147134 32.065 > 16 41 Lu 0.37500000000000 0.12500000000000 0.87500000000000 174.967 > 41 42 Lu 0.87500000000000 0.87500000000000 0.62500000000000 174.967 > 42 43 Lu 0.62500000000000 0.87500000000000 0.87500000000000 174.967 > 43 44 Lu 0.12500000000000 0.12500000000000 0.62500000000000 174.967 > 44 45 Lu 0.37500000000000 0.62500000000000 0.37500000000000 174.967 > 41 46 Lu 0.87500000000000 0.37500000000000 0.12500000000000 174.967 > 42 47 Lu 0.62500000000000 0.37500000000000 0.37500000000000 174.967 > 43 48 Lu 0.12500000000000 0.62500000000000 0.12500000000000 174.967 > 44 49 Lu 0.87500000000000 0.12500000000000 0.37500000000000 174.967 > 41 50 Lu 0.37500000000000 0.87500000000000 0.12500000000000 174.967 > 42 51 Lu 0.12500000000000 0.87500000000000 0.37500000000000 174.967 > 43 52 Lu 0.62500000000000 0.12500000000000 0.12500000000000 174.967 > 44 53 Lu 0.87500000000000 0.62500000000000 0.87500000000000 174.967 > 41 54 Lu 0.37500000000000 0.37500000000000 0.62500000000000 174.967 > 42 55 Lu 0.12500000000000 0.37500000000000 0.87500000000000 174.967 > 43 56 Lu 0.62500000000000 0.62500000000000 0.62500000000000 174.967 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5739623 0.0000000 0.0000000 0.0000000 5.5739623 0.0000000 0.0000000 0.0000000 5.5739623 -------------------------- Born effective charges -------------------------- 1 Mg 2.4156553 0.0000000 0.0000000 0.0000000 2.4156553 0.0000000 0.0000000 0.0000000 2.4156553 2 Mg 2.4156553 0.0000000 0.0000000 0.0000000 2.4156553 0.0000000 0.0000000 0.0000000 2.4156553 3 S -2.3762192 -0.0432276 -0.0432276 -0.0432276 -2.3762192 -0.0432276 -0.0432276 -0.0432276 -2.3762192 4 S -2.3762192 0.0432276 -0.0432276 0.0432276 -2.3762192 0.0432276 -0.0432276 0.0432276 -2.3762192 5 S -2.3762192 -0.0432276 -0.0432276 -0.0432276 -2.3762192 -0.0432276 -0.0432276 -0.0432276 -2.3762192 6 S -2.3762192 -0.0432276 0.0432276 -0.0432276 -2.3762192 0.0432276 0.0432276 0.0432276 -2.3762192 7 S -2.3762192 0.0432276 -0.0432276 0.0432276 -2.3762192 0.0432276 -0.0432276 0.0432276 -2.3762192 8 S -2.3762192 0.0432276 0.0432276 0.0432276 -2.3762192 -0.0432276 0.0432276 -0.0432276 -2.3762192 9 S -2.3762192 -0.0432276 0.0432276 -0.0432276 -2.3762192 0.0432276 0.0432276 0.0432276 -2.3762192 10 S -2.3762192 0.0432276 0.0432276 0.0432276 -2.3762192 -0.0432276 0.0432276 -0.0432276 -2.3762192 11 Lu 3.5446108 -0.6707319 0.6707319 -0.6707319 3.5446108 -0.6707319 0.6707319 -0.6707319 3.5446108 12 Lu 3.5446108 0.6707319 -0.6707319 0.6707319 3.5446108 -0.6707319 -0.6707319 -0.6707319 3.5446108 13 Lu 3.5446108 -0.6707319 -0.6707319 -0.6707319 3.5446108 0.6707319 -0.6707319 0.6707319 3.5446108 14 Lu 3.5446108 0.6707319 0.6707319 0.6707319 3.5446108 0.6707319 0.6707319 0.6707319 3.5446108 ---------------------------------------------------------------------------- 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000004 (xyz) -0.00000004 (xyz) -0.00000004 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:28:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:28:39]------------------------- 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 5.431118325000000 5.431118325000000 b 5.431118325000000 0.000000000000000 5.431118325000000 c 5.431118325000000 5.431118325000000 0.000000000000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 3 S 0.38111536852866 0.38111536852866 0.38111536852866 32.065 4 S 0.86888463147134 0.39334610558598 0.86888463147134 32.065 5 S 0.86888463147134 0.86888463147134 0.86888463147134 32.065 6 S 0.38111536852866 0.38111536852866 0.85665389441403 32.065 7 S 0.38111536852866 0.85665389441402 0.38111536852866 32.065 8 S 0.39334610558598 0.86888463147134 0.86888463147134 32.065 9 S 0.86888463147134 0.86888463147134 0.39334610558598 32.065 10 S 0.85665389441403 0.38111536852866 0.38111536852866 32.065 11 Lu 0.62500000000000 0.12500000000000 0.62500000000000 174.967 12 Lu 0.62500000000000 0.62500000000000 0.12500000000000 174.967 13 Lu 0.12500000000000 0.62500000000000 0.62500000000000 174.967 14 Lu 0.62500000000000 0.62500000000000 0.62500000000000 174.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.862236650000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.862236650000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.862236650000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.25000000000000 0.75000000000000 0.75000000000000 24.305 > 2 3 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 4 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 > 2 5 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.75000000000000 0.75000000000000 0.25000000000000 24.305 > 2 7 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 8 Mg 0.75000000000000 0.25000000000000 0.75000000000000 24.305 > 2 9 S 0.38111536852866 0.88111536852866 0.88111536852866 32.065 > 9 10 S 0.13111536852866 0.36888463147134 0.63111536852866 32.065 > 10 11 S 0.36888463147134 0.36888463147134 0.86888463147134 32.065 > 11 12 S 0.61888463147134 0.11888463147134 0.88111536852866 32.065 > 12 13 S 0.11888463147134 0.88111536852866 0.61888463147134 32.065 > 13 14 S 0.36888463147134 0.13111536852866 0.63111536852866 32.065 > 14 15 S 0.13111536852866 0.13111536852866 0.86888463147134 32.065 > 15 16 S 0.88111536852866 0.11888463147134 0.61888463147134 32.065 > 16 17 S 0.38111536852866 0.38111536852866 0.38111536852866 32.065 > 9 18 S 0.13111536852866 0.86888463147134 0.13111536852866 32.065 > 10 19 S 0.36888463147134 0.86888463147134 0.36888463147134 32.065 > 11 20 S 0.61888463147134 0.61888463147134 0.38111536852866 32.065 > 12 21 S 0.11888463147134 0.38111536852866 0.11888463147134 32.065 > 13 22 S 0.36888463147134 0.63111536852866 0.13111536852866 32.065 > 14 23 S 0.13111536852866 0.63111536852866 0.36888463147134 32.065 > 15 24 S 0.88111536852866 0.61888463147134 0.11888463147134 32.065 > 16 25 S 0.88111536852866 0.88111536852866 0.38111536852866 32.065 > 9 26 S 0.63111536852866 0.36888463147134 0.13111536852866 32.065 > 10 27 S 0.86888463147134 0.36888463147134 0.36888463147134 32.065 > 11 28 S 0.11888463147134 0.11888463147134 0.38111536852866 32.065 > 12 29 S 0.61888463147134 0.88111536852866 0.11888463147134 32.065 > 13 30 S 0.86888463147134 0.13111536852866 0.13111536852866 32.065 > 14 31 S 0.63111536852866 0.13111536852866 0.36888463147134 32.065 > 15 32 S 0.38111536852866 0.11888463147134 0.11888463147134 32.065 > 16 33 S 0.88111536852866 0.38111536852866 0.88111536852866 32.065 > 9 34 S 0.63111536852866 0.86888463147134 0.63111536852866 32.065 > 10 35 S 0.86888463147134 0.86888463147134 0.86888463147134 32.065 > 11 36 S 0.11888463147134 0.61888463147134 0.88111536852866 32.065 > 12 37 S 0.61888463147134 0.38111536852866 0.61888463147134 32.065 > 13 38 S 0.86888463147134 0.63111536852866 0.63111536852866 32.065 > 14 39 S 0.63111536852866 0.63111536852866 0.86888463147134 32.065 > 15 40 S 0.38111536852866 0.61888463147134 0.61888463147134 32.065 > 16 41 Lu 0.37500000000000 0.12500000000000 0.87500000000000 174.967 > 41 42 Lu 0.87500000000000 0.87500000000000 0.62500000000000 174.967 > 42 43 Lu 0.62500000000000 0.87500000000000 0.87500000000000 174.967 > 43 44 Lu 0.12500000000000 0.12500000000000 0.62500000000000 174.967 > 44 45 Lu 0.37500000000000 0.62500000000000 0.37500000000000 174.967 > 41 46 Lu 0.87500000000000 0.37500000000000 0.12500000000000 174.967 > 42 47 Lu 0.62500000000000 0.37500000000000 0.37500000000000 174.967 > 43 48 Lu 0.12500000000000 0.62500000000000 0.12500000000000 174.967 > 44 49 Lu 0.87500000000000 0.12500000000000 0.37500000000000 174.967 > 41 50 Lu 0.37500000000000 0.87500000000000 0.12500000000000 174.967 > 42 51 Lu 0.12500000000000 0.87500000000000 0.37500000000000 174.967 > 43 52 Lu 0.62500000000000 0.12500000000000 0.12500000000000 174.967 > 44 53 Lu 0.87500000000000 0.62500000000000 0.87500000000000 174.967 > 41 54 Lu 0.37500000000000 0.37500000000000 0.62500000000000 174.967 > 42 55 Lu 0.12500000000000 0.37500000000000 0.87500000000000 174.967 > 43 56 Lu 0.62500000000000 0.62500000000000 0.62500000000000 174.967 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.5739623 0.0000000 0.0000000 0.0000000 5.5739623 0.0000000 0.0000000 0.0000000 5.5739623 -------------------------- Born effective charges -------------------------- 1 Mg 2.4156553 0.0000000 0.0000000 0.0000000 2.4156553 0.0000000 0.0000000 0.0000000 2.4156553 2 Mg 2.4156553 0.0000000 0.0000000 0.0000000 2.4156553 0.0000000 0.0000000 0.0000000 2.4156553 3 S -2.3762192 -0.0432276 -0.0432276 -0.0432276 -2.3762192 -0.0432276 -0.0432276 -0.0432276 -2.3762192 4 S -2.3762192 0.0432276 -0.0432276 0.0432276 -2.3762192 0.0432276 -0.0432276 0.0432276 -2.3762192 5 S -2.3762192 -0.0432276 -0.0432276 -0.0432276 -2.3762192 -0.0432276 -0.0432276 -0.0432276 -2.3762192 6 S -2.3762192 -0.0432276 0.0432276 -0.0432276 -2.3762192 0.0432276 0.0432276 0.0432276 -2.3762192 7 S -2.3762192 0.0432276 -0.0432276 0.0432276 -2.3762192 0.0432276 -0.0432276 0.0432276 -2.3762192 8 S -2.3762192 0.0432276 0.0432276 0.0432276 -2.3762192 -0.0432276 0.0432276 -0.0432276 -2.3762192 9 S -2.3762192 -0.0432276 0.0432276 -0.0432276 -2.3762192 0.0432276 0.0432276 0.0432276 -2.3762192 10 S -2.3762192 0.0432276 0.0432276 0.0432276 -2.3762192 -0.0432276 0.0432276 -0.0432276 -2.3762192 11 Lu 3.5446108 -0.6707319 0.6707319 -0.6707319 3.5446108 -0.6707319 0.6707319 -0.6707319 3.5446108 12 Lu 3.5446108 0.6707319 -0.6707319 0.6707319 3.5446108 -0.6707319 -0.6707319 -0.6707319 3.5446108 13 Lu 3.5446108 -0.6707319 -0.6707319 -0.6707319 3.5446108 0.6707319 -0.6707319 0.6707319 3.5446108 14 Lu 3.5446108 0.6707319 0.6707319 0.6707319 3.5446108 0.6707319 0.6707319 0.6707319 3.5446108 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (xyz) -0.00000004 (xyz) -0.00000004 (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 ... [ 8 8 8 ] 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: 0.61, Number of G-points: 307, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/29) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 29 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 1.421 ( -0.000 0.000 0.000) 0.000 1.421 ( 0.000 0.000 0.000) 0.000 1.421 ( 0.000 0.000 0.000) 0.000 2.477 ( 0.000 0.000 -0.000) 0.000 2.477 ( 0.000 0.000 -0.000) 0.000 2.762 ( 0.000 0.000 -0.000) 0.000 2.762 ( -0.000 0.000 0.000) 0.000 2.762 ( 0.000 0.000 -0.000) 0.000 4.925 ( -0.000 0.000 0.000) 0.000 5.553 ( 0.000 0.000 -0.000) 0.000 5.553 ( 0.000 0.000 -0.000) 0.000 5.553 ( -0.000 0.000 0.000) 0.000 5.627 ( 0.000 0.000 -0.000) 0.000 5.627 ( 0.000 0.000 0.000) 0.000 5.627 ( -0.000 -0.000 -0.000) 0.000 6.196 ( 0.000 0.000 0.000) 0.000 6.196 ( 0.000 0.000 0.000) 0.000 6.196 ( 0.000 -0.000 -0.000) 0.000 6.251 ( 0.000 0.000 -0.000) 0.000 6.251 ( 0.000 -0.000 -0.000) 0.000 6.251 ( -0.000 -0.000 0.000) 0.000 6.412 ( 0.000 0.000 0.000) 0.000 6.412 ( 0.000 0.000 0.000) 0.000 6.672 ( -0.000 0.000 -0.000) 0.000 6.672 ( -0.000 -0.000 0.000) 0.000 6.672 ( 0.000 0.000 0.000) 0.000 7.292 ( 0.000 0.000 -0.000) 0.000 7.292 ( 0.000 0.000 -0.000) 0.000 7.955 ( -0.000 0.000 -0.000) 0.000 7.955 ( 0.000 -0.000 0.000) 0.000 7.955 ( 0.000 -0.000 0.000) 0.000 9.387 ( -0.000 0.000 0.000) 0.000 9.387 ( 0.000 -0.000 0.000) 0.000 9.387 ( 0.000 0.000 0.000) 0.000 9.610 ( 0.000 0.000 0.000) 0.000 9.894 ( -0.000 0.000 -0.000) 0.000 9.894 ( 0.000 -0.000 0.000) 0.000 9.894 ( -0.000 0.000 0.000) 0.000 10.247 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/29) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( -11.904 11.904 11.904) 20.619 0.427 ( -11.904 11.904 11.904) 20.619 0.919 ( -25.759 25.759 25.759) 44.616 1.427 ( -0.316 0.316 0.316) 0.548 1.478 ( -3.041 3.041 3.041) 5.268 1.478 ( -3.041 3.041 3.041) 5.268 2.444 ( 1.900 -1.900 -1.900) 3.291 2.444 ( 1.900 -1.900 -1.900) 3.291 2.763 ( -0.091 0.091 0.091) 0.157 2.763 ( -0.091 0.091 0.091) 0.157 2.814 ( -2.819 2.819 2.819) 4.882 4.722 ( 10.065 -10.065 -10.065) 17.434 5.588 ( -1.872 1.872 1.872) 3.243 5.588 ( -1.872 1.872 1.872) 3.243 5.646 ( -1.201 1.201 1.201) 2.080 5.646 ( -1.201 1.201 1.201) 2.080 5.665 ( -4.872 4.872 4.872) 8.439 6.191 ( 0.004 -0.004 -0.004) 0.008 6.209 ( -0.463 0.463 0.463) 0.801 6.209 ( -0.463 0.463 0.463) 0.801 6.277 ( -1.527 1.527 1.527) 2.644 6.277 ( -1.527 1.527 1.527) 2.644 6.292 ( -1.957 1.957 1.957) 3.389 6.445 ( -1.701 1.701 1.701) 2.946 6.445 ( -1.701 1.701 1.701) 2.946 6.591 ( 3.131 -3.131 -3.131) 5.424 6.631 ( 2.060 -2.060 -2.060) 3.569 6.631 ( 2.060 -2.060 -2.060) 3.569 7.277 ( 0.889 -0.889 -0.889) 1.540 7.277 ( 0.889 -0.889 -0.889) 1.540 7.284 ( -2.027 2.027 2.027) 3.511 7.955 ( 0.053 -0.053 -0.053) 0.091 7.955 ( 0.053 -0.053 -0.053) 0.091 7.983 ( -1.362 1.362 1.362) 2.359 9.402 ( -0.849 0.849 0.849) 1.470 9.402 ( -0.849 0.849 0.849) 1.470 9.531 ( 3.321 -3.321 -3.321) 5.752 9.872 ( 1.284 -1.284 -1.284) 2.223 9.872 ( 1.284 -1.284 -1.284) 2.223 9.978 ( -3.382 3.382 3.382) 5.857 10.208 ( 1.874 -1.874 -1.874) 3.246 11.053 ( -0.501 0.501 0.501) 0.867 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( -9.972 9.972 9.972) 17.272 0.808 ( -9.972 9.972 9.972) 17.272 1.441 ( -0.446 0.446 0.446) 0.772 1.604 ( -3.793 3.793 3.793) 6.569 1.604 ( -3.793 3.793 3.793) 6.569 1.754 ( -22.334 22.334 22.334) 38.684 2.353 ( 3.182 -3.182 -3.182) 5.511 2.353 ( 3.182 -3.182 -3.182) 5.511 2.772 ( -0.441 0.441 0.441) 0.764 2.772 ( -0.441 0.441 0.441) 0.764 2.935 ( -3.733 3.733 3.733) 6.466 4.311 ( 13.093 -13.093 -13.093) 22.679 5.674 ( -3.171 3.171 3.171) 5.493 5.674 ( -3.171 3.171 3.171) 5.493 5.709 ( -2.213 2.213 2.213) 3.833 5.709 ( -2.213 2.213 2.213) 3.833 5.820 ( -3.830 3.830 3.830) 6.634 6.200 ( -0.485 0.485 0.485) 0.840 6.208 ( 0.609 -0.609 -0.609) 1.055 6.208 ( 0.609 -0.609 -0.609) 1.055 6.334 ( -0.617 0.617 0.617) 1.068 6.334 ( -0.617 0.617 0.617) 1.068 6.368 ( -2.256 2.256 2.256) 3.907 6.470 ( 3.516 -3.516 -3.516) 6.090 6.474 ( 0.406 -0.406 -0.406) 0.703 6.474 ( 0.406 -0.406 -0.406) 0.703 6.610 ( -2.148 2.148 2.148) 3.720 6.610 ( -2.148 2.148 2.148) 3.720 7.233 ( 1.593 -1.593 -1.593) 2.760 7.233 ( 1.593 -1.593 -1.593) 2.760 7.374 ( -2.938 2.938 2.938) 5.090 7.948 ( 0.350 -0.350 -0.350) 0.606 7.948 ( 0.350 -0.350 -0.350) 0.606 8.027 ( -0.930 0.930 0.930) 1.611 9.433 ( 2.025 -2.025 -2.025) 3.507 9.446 ( -1.686 1.686 1.686) 2.920 9.446 ( -1.686 1.686 1.686) 2.920 9.808 ( 2.316 -2.316 -2.316) 4.011 9.808 ( 2.316 -2.316 -2.316) 4.011 10.004 ( 2.752 -2.752 -2.752) 4.766 10.205 ( -2.505 2.505 2.505) 4.339 11.072 ( -0.547 0.547 0.547) 0.948 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( -6.501 6.501 6.501) 11.260 1.098 ( -6.501 6.501 6.501) 11.260 1.454 ( -0.314 0.314 0.314) 0.543 1.709 ( -1.998 1.998 1.998) 3.461 1.709 ( -1.998 1.998 1.998) 3.461 2.244 ( 2.729 -2.729 -2.729) 4.726 2.244 ( 2.729 -2.729 -2.729) 4.726 2.444 ( -17.349 17.349 17.349) 30.050 2.791 ( -0.546 0.546 0.546) 0.945 2.791 ( -0.546 0.546 0.546) 0.945 3.037 ( -1.672 1.672 1.672) 2.897 3.856 ( 12.570 -12.570 -12.570) 21.771 5.778 ( -1.552 1.552 1.552) 2.688 5.778 ( -1.552 1.552 1.552) 2.688 5.809 ( -4.498 4.498 4.498) 7.791 5.809 ( -4.498 4.498 4.498) 7.791 5.936 ( -3.000 3.000 3.000) 5.196 6.154 ( 2.969 -2.969 -2.969) 5.143 6.154 ( 2.969 -2.969 -2.969) 5.143 6.218 ( -0.453 0.453 0.453) 0.784 6.274 ( 2.311 -2.311 -2.311) 4.003 6.274 ( 2.311 -2.311 -2.311) 4.003 6.358 ( 2.940 -2.940 -2.940) 5.092 6.435 ( -1.471 1.471 1.471) 2.548 6.514 ( -1.959 1.959 1.959) 3.393 6.514 ( -1.959 1.959 1.959) 3.393 6.714 ( -2.915 2.915 2.915) 5.049 6.714 ( -2.915 2.915 2.915) 5.049 7.174 ( 1.603 -1.603 -1.603) 2.776 7.174 ( 1.603 -1.603 -1.603) 2.776 7.465 ( -2.003 2.003 2.003) 3.470 7.933 ( 0.456 -0.456 -0.456) 0.789 7.933 ( 0.456 -0.456 -0.456) 0.789 8.045 ( -0.229 0.229 0.229) 0.397 9.397 ( 0.183 -0.183 -0.183) 0.317 9.517 ( -2.382 2.382 2.382) 4.126 9.517 ( -2.382 2.382 2.382) 4.126 9.717 ( 2.841 -2.841 -2.841) 4.920 9.717 ( 2.841 -2.841 -2.841) 4.920 9.879 ( 3.464 -3.464 -3.464) 6.000 10.300 ( -2.239 2.239 2.239) 3.878 11.087 ( -0.287 0.287 0.287) 0.497 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( -0.000 0.000 0.000) 0.000 1.220 ( -0.000 0.000 0.000) 0.000 1.460 ( -0.000 0.000 0.000) 0.000 1.740 ( -0.000 0.000 0.000) 0.000 1.740 ( -0.000 0.000 0.000) 0.000 2.193 ( -0.000 0.000 0.000) 0.000 2.193 ( -0.000 0.000 0.000) 0.000 2.802 ( -0.000 0.000 0.000) 0.000 2.802 ( -0.000 0.000 0.000) 0.000 2.842 ( 0.000 -0.000 -0.000) 0.000 3.030 ( -0.000 0.000 0.000) 0.000 3.575 ( -0.000 0.000 0.000) 0.000 5.806 ( -0.000 0.000 0.000) 0.000 5.806 ( -0.000 0.000 0.000) 0.000 5.941 ( 0.000 -0.000 -0.000) 0.000 5.941 ( 0.000 -0.000 -0.000) 0.000 6.002 ( -0.000 0.000 0.000) 0.000 6.041 ( -0.000 0.000 0.000) 0.000 6.041 ( -0.000 0.000 0.000) 0.000 6.226 ( -0.000 0.000 0.000) 0.000 6.237 ( -0.000 0.000 0.000) 0.000 6.237 ( -0.000 0.000 0.000) 0.000 6.293 ( -0.000 0.000 0.000) 0.000 6.462 ( -0.000 0.000 0.000) 0.000 6.553 ( -0.000 0.000 0.000) 0.000 6.553 ( -0.000 0.000 0.000) 0.000 6.771 ( -0.000 0.000 0.000) 0.000 6.771 ( -0.000 0.000 0.000) 0.000 7.142 ( -0.000 0.000 0.000) 0.000 7.142 ( -0.000 0.000 0.000) 0.000 7.500 ( -0.000 0.000 0.000) 0.000 7.924 ( -0.000 0.000 0.000) 0.000 7.924 ( -0.000 0.000 0.000) 0.000 8.048 ( -0.000 0.000 0.000) 0.000 9.400 ( -0.000 0.000 0.000) 0.000 9.591 ( -0.000 0.000 0.000) 0.000 9.591 ( -0.000 0.000 0.000) 0.000 9.635 ( -0.000 0.000 0.000) 0.000 9.635 ( -0.000 0.000 0.000) 0.000 9.811 ( -0.000 0.000 0.000) 0.000 10.340 ( -0.000 0.000 0.000) 0.000 11.092 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/29) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 0.000 -0.000 22.077) 22.077 0.533 ( 0.000 -0.000 22.077) 22.077 1.011 ( 0.000 -0.000 41.880) 41.880 1.467 ( 0.000 -0.000 3.852) 3.852 1.467 ( 0.000 -0.000 3.852) 3.852 1.491 ( 0.000 -0.000 5.826) 5.826 2.423 ( -0.000 0.000 -3.782) 3.782 2.453 ( -0.000 0.000 -2.156) 2.156 2.761 ( -0.000 0.000 -0.155) 0.155 2.761 ( -0.000 0.000 -0.155) 0.155 2.837 ( 0.000 -0.000 6.517) 6.517 4.699 ( -0.000 0.000 -14.663) 14.663 5.524 ( -0.000 0.000 -1.981) 1.981 5.524 ( -0.000 0.000 -1.981) 1.981 5.687 ( 0.000 -0.000 4.158) 4.158 5.687 ( 0.000 -0.000 4.158) 4.158 5.791 ( 0.000 -0.000 14.829) 14.829 6.213 ( 0.000 -0.000 2.255) 2.255 6.213 ( 0.000 -0.000 2.255) 2.255 6.218 ( 0.000 -0.000 1.672) 1.672 6.253 ( 0.000 -0.000 0.154) 0.154 6.306 ( 0.000 -0.000 4.159) 4.159 6.306 ( 0.000 -0.000 4.159) 4.159 6.439 ( 0.000 -0.000 2.271) 2.271 6.445 ( 0.000 -0.000 2.962) 2.962 6.521 ( -0.000 0.000 -10.958) 10.958 6.623 ( -0.000 0.000 -3.939) 3.939 6.623 ( -0.000 0.000 -3.939) 3.939 7.270 ( -0.000 0.000 -1.957) 1.957 7.271 ( -0.000 0.000 -1.838) 1.838 7.309 ( 0.000 -0.000 5.394) 5.394 7.908 ( -0.000 0.000 -3.665) 3.665 7.985 ( 0.000 -0.000 2.152) 2.152 7.985 ( 0.000 -0.000 2.152) 2.152 9.408 ( 0.000 -0.000 1.801) 1.801 9.408 ( 0.000 -0.000 1.801) 1.801 9.518 ( -0.000 0.000 -5.226) 5.226 9.845 ( -0.000 0.000 -4.070) 4.070 9.845 ( -0.000 0.000 -4.070) 4.070 10.045 ( 0.000 -0.000 10.344) 10.344 10.188 ( -0.000 0.000 -5.046) 5.046 11.059 ( 0.000 -0.000 1.007) 1.007 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( -3.823 3.823 20.012) 20.729 0.828 ( -4.299 4.299 17.753) 18.766 1.487 ( 1.690 -1.690 4.729) 5.299 1.501 ( -4.044 4.044 8.502) 10.246 1.615 ( -2.646 2.646 7.259) 8.166 1.685 ( -12.012 12.012 27.871) 32.640 2.361 ( 1.802 -1.802 -3.186) 4.080 2.391 ( 2.504 -2.504 -3.386) 4.899 2.764 ( -0.472 0.472 -0.163) 0.687 2.768 ( -0.656 0.656 0.255) 0.962 2.940 ( -0.973 0.973 8.055) 8.172 4.408 ( 9.173 -9.173 -14.982) 19.818 5.539 ( -3.441 3.441 -2.535) 5.487 5.602 ( -7.283 7.283 -1.231) 10.373 5.714 ( 0.671 -0.671 4.929) 5.019 5.742 ( -0.544 0.544 4.699) 4.762 5.917 ( 2.570 -2.570 11.025) 11.609 6.219 ( 0.918 -0.918 2.249) 2.596 6.242 ( 0.707 -0.707 1.855) 2.107 6.243 ( 0.929 -0.929 3.524) 3.761 6.292 ( -2.257 2.257 0.996) 3.344 6.351 ( 1.013 -1.013 -0.590) 1.550 6.374 ( -1.073 1.073 4.935) 5.163 6.380 ( -0.898 0.898 -8.351) 8.446 6.485 ( 0.682 -0.682 0.722) 1.205 6.513 ( -1.837 1.837 2.138) 3.365 6.563 ( -0.331 0.331 -3.115) 3.150 6.584 ( -1.437 1.437 -0.412) 2.073 7.231 ( 0.766 -0.766 -3.221) 3.398 7.236 ( 0.745 -0.745 -2.757) 2.952 7.396 ( -0.883 0.883 7.433) 7.537 7.875 ( -1.042 1.042 -4.026) 4.287 7.997 ( 1.068 -1.068 1.835) 2.377 8.025 ( -1.048 1.048 1.604) 2.184 9.436 ( 0.231 -0.231 0.285) 0.433 9.445 ( -0.950 0.950 2.617) 2.941 9.448 ( 0.592 -0.592 -1.054) 1.346 9.782 ( 0.715 -0.715 -5.306) 5.402 9.790 ( 0.166 -0.166 -5.455) 5.460 10.092 ( 2.899 -2.899 -3.596) 5.453 10.185 ( -1.658 1.658 8.051) 8.385 11.066 ( -0.023 0.023 0.187) 0.190 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( -3.920 3.920 11.822) 13.058 1.131 ( -2.936 2.936 17.831) 18.308 1.502 ( 1.853 -1.853 4.820) 5.486 1.634 ( -4.134 4.134 1.771) 6.108 1.742 ( -1.009 1.009 5.951) 6.120 2.267 ( 2.461 -2.461 -1.343) 3.731 2.275 ( 3.223 -3.223 -4.111) 6.137 2.317 ( -13.648 13.648 21.251) 28.708 2.778 ( -0.849 0.849 -0.248) 1.226 2.797 ( -0.540 0.540 2.225) 2.352 3.039 ( -0.502 0.502 5.413) 5.459 3.987 ( 11.970 -11.970 -13.926) 21.920 5.613 ( -5.424 5.424 -3.030) 8.248 5.736 ( -2.182 2.182 2.481) 3.960 5.827 ( -1.890 1.890 5.334) 5.967 5.835 ( -7.555 7.555 1.993) 10.869 5.944 ( 2.894 -2.894 7.167) 8.254 6.200 ( 2.260 -2.260 0.054) 3.196 6.208 ( 0.170 -0.170 -8.876) 8.880 6.233 ( 4.129 -4.129 1.867) 6.131 6.255 ( 0.970 -0.970 3.665) 3.913 6.311 ( 1.514 -1.514 -1.636) 2.694 6.393 ( 1.559 -1.559 0.084) 2.206 6.429 ( -0.229 0.229 1.744) 1.774 6.482 ( -0.726 0.726 -3.153) 3.316 6.485 ( -1.975 1.975 1.957) 3.410 6.663 ( -4.121 4.121 3.165) 6.631 6.682 ( -3.117 3.117 4.058) 5.991 7.164 ( 0.974 -0.974 -4.658) 4.857 7.178 ( 1.046 -1.046 -3.350) 3.662 7.501 ( -0.269 0.269 7.535) 7.545 7.865 ( -1.548 1.548 -2.955) 3.677 7.977 ( 1.788 -1.788 0.736) 2.633 8.057 ( -0.426 0.426 0.991) 1.160 9.398 ( 0.356 -0.356 -0.585) 0.772 9.492 ( -1.204 1.204 2.362) 2.912 9.511 ( -1.814 1.814 3.272) 4.157 9.696 ( 1.178 -1.178 -5.451) 5.700 9.710 ( 0.949 -0.949 -5.807) 5.960 9.972 ( 3.576 -3.576 -3.045) 5.904 10.305 ( -0.568 0.568 7.255) 7.300 11.065 ( -0.592 0.592 -1.437) 1.664 ======================= Grid point 13 (9/29) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( -0.165 0.165 4.670) 4.676 1.331 ( 2.311 -2.311 13.479) 13.870 1.509 ( 2.189 -2.189 4.447) 5.418 1.736 ( -2.477 2.477 2.405) 4.249 1.775 ( 2.002 -2.002 1.724) 3.315 2.177 ( 1.204 -1.204 -3.515) 3.906 2.189 ( 0.540 -0.540 -1.751) 1.910 2.765 ( -6.944 6.944 4.227) 10.692 2.790 ( -0.584 0.584 -0.890) 1.213 2.850 ( -0.070 0.070 7.491) 7.491 3.083 ( 1.364 -1.364 4.073) 4.507 3.605 ( 6.674 -6.674 -8.045) 12.402 5.704 ( -4.938 4.938 -2.869) 7.550 5.763 ( -0.228 0.228 -3.020) 3.038 5.940 ( -1.376 1.376 0.748) 2.085 5.949 ( -3.158 3.158 5.245) 6.889 6.049 ( -1.997 1.997 6.811) 7.374 6.109 ( 4.866 -4.866 -0.698) 6.917 6.132 ( 6.526 -6.526 2.066) 9.458 6.193 ( -4.878 4.878 0.187) 6.901 6.245 ( 1.363 -1.363 -1.494) 2.440 6.273 ( 1.677 -1.677 4.190) 4.815 6.286 ( 3.903 -3.903 -4.877) 7.366 6.457 ( -0.628 0.628 0.111) 0.895 6.492 ( -2.596 2.596 -3.917) 5.368 6.544 ( -0.820 0.820 0.980) 1.519 6.762 ( -1.394 1.394 0.869) 2.155 6.774 ( -0.949 0.949 2.444) 2.788 7.102 ( -0.847 0.847 -4.089) 4.261 7.125 ( -0.011 0.011 -2.785) 2.785 7.562 ( 1.784 -1.784 5.663) 6.200 7.874 ( -1.573 1.573 -2.129) 3.079 7.940 ( 1.439 -1.439 -0.184) 2.043 8.074 ( 0.155 -0.155 1.626) 1.641 9.403 ( -0.077 0.077 0.713) 0.722 9.544 ( -1.994 1.994 0.108) 2.823 9.584 ( -0.305 0.305 -0.520) 0.676 9.624 ( -0.690 0.690 -0.491) 1.092 9.629 ( 1.080 -1.080 -3.432) 3.757 9.883 ( 2.232 -2.232 0.452) 3.188 10.366 ( 1.239 -1.239 4.372) 4.710 11.062 ( -1.138 1.138 -2.526) 2.995 ======================= Grid point 14 (10/29) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 6.378 -6.378 -1.824) 9.202 1.310 ( 9.396 -9.396 7.039) 15.037 1.503 ( 2.242 -2.242 3.503) 4.724 1.715 ( 2.444 -2.444 -2.360) 4.185 1.771 ( 2.174 -2.174 1.150) 3.283 2.175 ( -4.107 4.107 -1.573) 6.017 2.211 ( -2.168 2.168 1.349) 3.350 2.689 ( 14.203 -14.203 -7.115) 21.308 2.784 ( -0.073 0.073 -1.265) 1.269 2.830 ( 2.365 -2.365 2.290) 4.054 3.053 ( 1.607 -1.607 -1.194) 2.567 3.698 ( -11.404 11.404 7.927) 17.971 5.714 ( 0.634 -0.634 -3.325) 3.444 5.739 ( -0.857 0.857 -3.722) 3.915 5.927 ( 3.678 -3.678 -0.899) 5.279 5.979 ( 5.800 -5.800 2.902) 8.700 5.981 ( 6.060 -6.060 -1.633) 8.724 6.099 ( -3.974 3.974 2.599) 6.191 6.162 ( -2.896 2.896 3.943) 5.685 6.197 ( -1.867 1.867 -2.592) 3.701 6.225 ( -1.407 1.407 -0.680) 2.103 6.275 ( 2.227 -2.227 3.859) 4.981 6.333 ( -2.482 2.482 3.479) 4.942 6.448 ( 0.834 -0.834 -1.341) 1.785 6.504 ( -1.775 1.775 -1.881) 3.136 6.532 ( 1.468 -1.468 -1.551) 2.591 6.721 ( 2.314 -2.314 -4.633) 5.672 6.762 ( 2.694 -2.694 -0.644) 3.864 7.131 ( -3.027 3.027 0.006) 4.281 7.133 ( -2.252 2.252 -0.589) 3.239 7.546 ( 3.873 -3.873 2.878) 6.188 7.885 ( -1.926 1.926 -2.688) 3.826 7.915 ( 0.280 -0.280 -0.574) 0.697 8.086 ( 0.912 -0.912 2.407) 2.730 9.398 ( 0.423 -0.423 -0.243) 0.646 9.521 ( 1.550 -1.550 -2.934) 3.662 9.570 ( 2.211 -2.211 -0.966) 3.273 9.604 ( -3.789 3.789 -1.052) 5.461 9.707 ( -2.648 2.648 3.063) 4.838 9.903 ( -1.427 1.427 4.384) 4.827 10.345 ( 3.231 -3.231 1.062) 4.691 11.061 ( -1.216 1.216 -2.415) 2.964 ======================= Grid point 15 (11/29) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 10.688 -10.688 -3.854) 15.599 1.091 ( 13.944 -13.944 2.842) 19.924 1.489 ( 2.133 -2.133 2.864) 4.160 1.612 ( 3.030 -3.030 -4.237) 6.026 1.667 ( 4.931 -4.931 -3.723) 7.906 2.146 ( 23.007 -23.007 -5.900) 33.068 2.295 ( -3.367 3.367 1.374) 4.956 2.298 ( -4.629 4.629 1.122) 6.642 2.771 ( 0.120 -0.120 -0.693) 0.713 2.800 ( 1.862 -1.862 0.892) 2.781 2.984 ( 2.861 -2.861 -2.141) 4.578 4.105 ( -14.761 14.761 6.899) 21.985 5.645 ( 3.224 -3.224 -2.024) 4.989 5.680 ( 1.560 -1.560 -2.876) 3.625 5.799 ( 3.010 -3.010 -3.794) 5.703 5.862 ( 3.845 -3.845 0.824) 5.500 5.866 ( 6.726 -6.726 2.060) 9.733 6.174 ( -1.460 1.460 -0.220) 2.077 6.245 ( 0.158 -0.158 3.785) 3.792 6.259 ( 2.325 -2.325 2.609) 4.197 6.292 ( -5.763 5.763 0.098) 8.151 6.318 ( -4.028 4.028 2.258) 6.128 6.354 ( -0.715 0.715 -3.313) 3.464 6.395 ( 1.826 -1.826 -1.879) 3.193 6.461 ( 1.691 -1.691 -2.274) 3.300 6.537 ( 0.407 -0.407 2.945) 3.000 6.601 ( 1.896 -1.896 -5.025) 5.696 6.664 ( 4.086 -4.086 -1.295) 5.921 7.193 ( -2.642 2.642 0.334) 3.751 7.202 ( -2.361 2.361 0.797) 3.433 7.460 ( 4.996 -4.996 0.620) 7.092 7.906 ( -2.347 2.347 -2.235) 4.001 7.914 ( -0.639 0.639 -0.602) 1.085 8.079 ( 1.886 -1.886 1.638) 3.130 9.404 ( -1.291 1.291 0.281) 1.848 9.460 ( 1.518 -1.518 -1.338) 2.530 9.499 ( 3.041 -3.041 -0.159) 4.303 9.693 ( -4.822 4.822 -1.252) 6.934 9.795 ( -2.379 2.379 1.881) 3.854 10.020 ( -3.120 3.120 5.454) 7.016 10.248 ( 4.629 -4.629 -1.893) 6.815 11.061 ( -0.653 0.653 -1.323) 1.614 ======================= Grid point 16 (12/29) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 13.000 -13.000 0.000) 18.385 0.758 ( 15.894 -15.894 0.000) 22.477 1.396 ( 21.574 -21.574 0.000) 30.510 1.466 ( 1.799 -1.799 0.000) 2.544 1.504 ( 3.098 -3.098 0.000) 4.381 1.621 ( 12.400 -12.400 0.000) 17.537 2.383 ( -3.400 3.400 -0.000) 4.808 2.404 ( -3.310 3.310 -0.000) 4.681 2.764 ( 0.096 -0.096 0.000) 0.136 2.773 ( 0.857 -0.857 0.000) 1.211 2.885 ( 4.231 -4.231 0.000) 5.984 4.490 ( -14.337 14.337 -0.000) 20.275 5.562 ( 1.582 -1.582 0.000) 2.238 5.634 ( 0.816 -0.816 0.000) 1.154 5.703 ( 3.805 -3.805 0.000) 5.382 5.722 ( 6.378 -6.378 0.000) 9.020 5.792 ( 3.897 -3.897 0.000) 5.511 6.190 ( -0.332 0.332 -0.000) 0.470 6.225 ( 1.679 -1.679 0.000) 2.375 6.249 ( 1.621 -1.621 0.000) 2.292 6.287 ( 1.512 -1.512 0.000) 2.139 6.326 ( 2.464 -2.464 0.000) 3.485 6.340 ( 2.532 -2.532 0.000) 3.581 6.451 ( -2.995 2.995 -0.000) 4.236 6.473 ( -0.781 0.781 -0.000) 1.104 6.499 ( -0.992 0.992 -0.000) 1.403 6.590 ( 0.065 -0.065 0.000) 0.093 6.602 ( -1.843 1.843 -0.000) 2.606 7.249 ( -1.893 1.893 -0.000) 2.676 7.253 ( -1.628 1.628 -0.000) 2.302 7.351 ( 4.294 -4.294 0.000) 6.073 7.928 ( -0.915 0.915 -0.000) 1.294 7.937 ( -1.369 1.369 -0.000) 1.936 8.036 ( 2.563 -2.563 0.000) 3.624 9.420 ( 1.283 -1.283 0.000) 1.814 9.433 ( 1.835 -1.835 0.000) 2.595 9.466 ( -2.991 2.991 -0.000) 4.229 9.790 ( -4.161 4.161 -0.000) 5.884 9.854 ( -1.709 1.709 -0.000) 2.417 10.098 ( 6.002 -6.002 0.000) 8.487 10.148 ( -3.679 3.679 -0.000) 5.203 11.059 ( 0.170 -0.170 0.000) 0.240 ======================= Grid point 19 (13/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 0.000 -0.000 16.377) 16.377 0.985 ( 0.000 -0.000 16.377) 16.377 1.590 ( 0.000 -0.000 6.754) 6.754 1.590 ( 0.000 -0.000 6.754) 6.754 1.668 ( 0.000 -0.000 8.961) 8.961 1.875 ( 0.000 -0.000 31.880) 31.880 2.370 ( 0.000 -0.000 0.574) 0.574 2.378 ( -0.000 0.000 -4.289) 4.289 2.751 ( -0.000 0.000 -0.906) 0.906 2.751 ( -0.000 0.000 -0.906) 0.906 3.062 ( 0.000 -0.000 12.833) 12.833 4.352 ( -0.000 0.000 -14.995) 14.995 5.471 ( -0.000 0.000 -2.340) 2.340 5.471 ( -0.000 0.000 -2.340) 2.340 5.782 ( 0.000 -0.000 3.580) 3.580 5.782 ( 0.000 -0.000 3.580) 3.580 6.064 ( 0.000 -0.000 6.809) 6.809 6.194 ( -0.000 0.000 -15.704) 15.704 6.255 ( 0.000 -0.000 1.295) 1.295 6.259 ( 0.000 -0.000 0.345) 0.345 6.312 ( 0.000 -0.000 5.752) 5.752 6.312 ( 0.000 -0.000 5.752) 5.752 6.421 ( 0.000 -0.000 5.209) 5.209 6.421 ( 0.000 -0.000 5.209) 5.209 6.516 ( 0.000 -0.000 4.429) 4.429 6.518 ( -0.000 0.000 -4.170) 4.170 6.518 ( -0.000 0.000 -4.170) 4.170 6.554 ( 0.000 -0.000 6.498) 6.498 7.190 ( -0.000 0.000 -5.520) 5.520 7.205 ( -0.000 0.000 -3.962) 3.962 7.485 ( 0.000 -0.000 9.405) 9.405 7.831 ( -0.000 0.000 -1.659) 1.659 8.029 ( 0.000 -0.000 1.217) 1.217 8.029 ( 0.000 -0.000 1.217) 1.217 9.426 ( -0.000 0.000 -2.446) 2.446 9.465 ( 0.000 -0.000 2.916) 2.916 9.465 ( 0.000 -0.000 2.916) 2.916 9.723 ( -0.000 0.000 -5.977) 5.977 9.723 ( -0.000 0.000 -5.977) 5.977 10.022 ( -0.000 0.000 -9.137) 9.137 10.311 ( 0.000 -0.000 12.342) 12.342 11.067 ( -0.000 0.000 -0.768) 0.768 ======================= Grid point 20 (14/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( -1.789 1.789 10.942) 11.231 1.230 ( -5.937 5.937 13.326) 15.751 1.636 ( 2.715 -2.715 7.998) 8.872 1.650 ( 1.407 -1.407 7.680) 7.933 1.796 ( -1.209 1.209 8.133) 8.311 2.290 ( 2.575 -2.575 -5.333) 6.458 2.295 ( -6.878 6.878 17.963) 20.428 2.349 ( 2.831 -2.831 4.356) 5.916 2.748 ( -0.886 0.886 -1.321) 1.820 2.781 ( -3.112 3.112 1.556) 4.668 3.180 ( 3.244 -3.244 12.388) 13.210 4.070 ( 8.658 -8.658 -14.168) 18.726 5.483 ( -3.105 3.105 -2.015) 4.832 5.579 ( -9.968 9.968 -0.695) 14.113 5.796 ( 1.284 -1.284 1.277) 2.220 5.835 ( -1.440 1.440 2.998) 3.624 6.058 ( -1.574 1.574 -9.437) 9.696 6.067 ( 1.807 -1.807 -0.557) 2.615 6.250 ( 1.399 -1.399 0.608) 2.069 6.279 ( -0.945 0.945 0.359) 1.383 6.353 ( 1.296 -1.296 2.581) 3.166 6.362 ( 1.146 -1.146 4.187) 4.489 6.433 ( 1.787 -1.787 -0.234) 2.539 6.449 ( 1.024 -1.024 -0.245) 1.469 6.461 ( 2.692 -2.692 0.883) 3.908 6.501 ( -0.217 0.217 5.580) 5.588 6.624 ( -3.193 3.193 5.068) 6.787 6.672 ( -2.500 2.500 6.369) 7.285 7.109 ( 0.310 -0.310 -7.508) 7.521 7.147 ( 0.473 -0.473 -4.951) 4.996 7.599 ( -0.023 0.023 9.405) 9.405 7.831 ( -0.254 0.254 0.747) 0.829 8.021 ( 1.325 -1.325 0.123) 1.879 8.047 ( -0.781 0.781 0.180) 1.120 9.404 ( 0.341 -0.341 0.148) 0.505 9.504 ( -0.430 0.430 2.680) 2.748 9.512 ( -1.129 1.129 2.923) 3.331 9.651 ( 0.455 -0.455 -5.483) 5.521 9.656 ( 0.112 -0.112 -5.544) 5.547 9.916 ( -0.480 0.480 -9.651) 9.675 10.442 ( 1.157 -1.157 12.010) 12.121 11.040 ( 0.445 -0.445 -2.802) 2.871 ======================= Grid point 21 (15/29) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( -0.866 0.866 4.939) 5.088 1.530 ( -5.560 5.560 13.778) 15.864 1.656 ( 3.663 -3.663 7.948) 9.487 1.700 ( 0.979 -0.979 5.482) 5.654 1.860 ( 2.586 -2.586 3.450) 5.027 2.177 ( 1.200 -1.200 -3.804) 4.166 2.208 ( 5.732 -5.732 -4.268) 9.161 2.647 ( -7.437 7.437 6.060) 12.139 2.756 ( -1.084 1.084 -1.483) 2.133 2.939 ( -3.400 3.400 9.407) 10.565 3.198 ( 4.234 -4.234 8.490) 10.389 3.689 ( 10.076 -10.076 -11.953) 18.599 5.561 ( -5.007 5.007 -1.356) 7.210 5.751 ( 1.373 -1.373 -1.966) 2.763 5.836 ( -9.483 9.483 0.670) 13.428 5.920 ( -3.068 3.068 2.589) 5.053 6.030 ( -2.202 2.202 -1.503) 3.458 6.082 ( -3.697 3.697 0.474) 5.250 6.202 ( 3.171 -3.171 0.309) 4.494 6.262 ( 1.644 -1.644 -1.877) 2.988 6.296 ( 3.388 -3.388 -7.926) 9.262 6.349 ( 6.210 -6.210 5.015) 10.113 6.356 ( 0.143 -0.143 2.588) 2.596 6.438 ( 1.168 -1.168 1.410) 2.172 6.449 ( 0.582 -0.582 1.912) 2.082 6.560 ( 0.090 -0.090 3.212) 3.214 6.738 ( -1.881 1.881 2.583) 3.708 6.788 ( -1.341 1.341 5.043) 5.388 7.023 ( -0.735 0.735 -6.437) 6.520 7.079 ( 0.003 -0.003 -5.069) 5.069 7.680 ( 1.630 -1.630 7.094) 7.459 7.843 ( -0.014 0.014 0.158) 0.159 7.978 ( 1.955 -1.955 -0.511) 2.812 8.073 ( -1.231 1.231 0.592) 1.839 9.418 ( 0.037 -0.037 2.374) 2.375 9.527 ( 0.291 -0.291 -0.164) 0.443 9.567 ( -0.222 0.222 -1.193) 1.233 9.596 ( -1.187 1.187 -0.253) 1.698 9.606 ( -0.347 0.347 -2.019) 2.078 9.840 ( -1.805 1.805 -7.403) 7.831 10.518 ( 3.603 -3.603 10.023) 11.244 10.996 ( -0.731 0.731 -4.557) 4.673 ======================= Grid point 22 (16/29) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 3.206 -3.206 0.777) 4.599 1.641 ( 4.809 -4.809 6.103) 9.138 1.645 ( 9.355 -9.355 11.285) 17.389 1.763 ( 4.250 -4.250 -3.024) 6.729 1.806 ( -2.947 2.947 3.667) 5.551 2.038 ( -1.124 1.124 -8.524) 8.671 2.174 ( -1.844 1.844 0.210) 2.617 2.761 ( -0.650 0.650 -1.061) 1.404 2.798 ( -1.654 1.654 1.063) 2.569 2.974 ( 5.627 -5.627 2.917) 8.476 3.168 ( 9.666 -9.666 0.699) 13.688 3.518 ( -7.645 7.645 -0.195) 10.813 5.658 ( -3.876 3.876 -1.046) 5.581 5.719 ( 0.364 -0.364 0.829) 0.976 5.962 ( -2.340 2.340 1.085) 3.482 6.026 ( -3.878 3.878 1.586) 5.709 6.049 ( 4.945 -4.945 -7.135) 9.990 6.118 ( 0.138 -0.138 -1.982) 1.991 6.129 ( 4.139 -4.139 1.959) 6.173 6.201 ( 0.959 -0.959 -2.134) 2.529 6.207 ( -1.855 1.855 2.643) 3.724 6.331 ( -1.721 1.721 5.705) 6.202 6.375 ( 1.477 -1.477 2.904) 3.577 6.418 ( -0.502 0.502 -2.455) 2.556 6.445 ( 0.647 -0.647 -0.241) 0.947 6.560 ( 1.634 -1.634 0.212) 2.321 6.727 ( 2.163 -2.163 -2.777) 4.131 6.821 ( 2.043 -2.043 1.354) 3.190 7.043 ( -4.107 4.107 -0.682) 5.848 7.062 ( -2.477 2.477 -2.039) 4.053 7.676 ( 3.882 -3.882 3.315) 6.413 7.835 ( -0.189 0.189 -1.310) 1.337 7.931 ( 1.461 -1.461 -0.399) 2.104 8.110 ( -0.765 0.765 1.135) 1.567 9.418 ( 1.462 -1.462 0.219) 2.079 9.522 ( 1.024 -1.024 -1.842) 2.343 9.528 ( -1.590 1.590 -0.090) 2.250 9.607 ( 0.589 -0.589 0.193) 0.855 9.669 ( -2.806 2.806 1.471) 4.232 9.848 ( -4.001 4.001 -2.318) 6.114 10.494 ( 5.937 -5.937 4.885) 9.714 10.985 ( -2.252 2.252 -3.089) 4.437 ======================= Grid point 23 (17/29) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 8.707 -8.707 0.000) 12.314 1.438 ( 13.425 -13.425 0.000) 18.985 1.578 ( 3.561 -3.561 0.000) 5.036 1.656 ( 3.202 -3.202 0.000) 4.528 1.756 ( 4.473 -4.473 0.000) 6.326 2.152 ( -7.752 7.752 -0.000) 10.963 2.232 ( -2.767 2.767 -0.000) 3.913 2.609 ( 17.755 -17.755 0.000) 25.110 2.765 ( -0.223 0.223 -0.000) 0.315 2.877 ( 3.981 -3.981 0.000) 5.630 3.012 ( 1.609 -1.609 0.000) 2.275 3.807 ( -13.952 13.952 -0.000) 19.731 5.691 ( 0.219 -0.219 0.000) 0.309 5.750 ( -1.264 1.264 -0.000) 1.787 5.795 ( 8.218 -8.218 0.000) 11.621 6.006 ( 6.253 -6.253 0.000) 8.843 6.027 ( 5.892 -5.892 0.000) 8.332 6.110 ( -7.090 7.090 -0.000) 10.027 6.123 ( -3.156 3.156 -0.000) 4.463 6.220 ( -3.871 3.871 -0.000) 5.474 6.289 ( -2.109 2.109 -0.000) 2.983 6.337 ( 2.017 -2.017 0.000) 2.852 6.342 ( 2.883 -2.883 0.000) 4.077 6.421 ( 1.217 -1.217 0.000) 1.721 6.503 ( -4.546 4.546 -0.000) 6.429 6.504 ( 2.706 -2.706 0.000) 3.827 6.637 ( 3.345 -3.345 0.000) 4.730 6.752 ( 3.839 -3.839 0.000) 5.429 7.124 ( -3.271 3.271 -0.000) 4.626 7.138 ( -3.710 3.710 -0.000) 5.247 7.587 ( 5.185 -5.185 0.000) 7.332 7.843 ( -1.527 1.527 -0.000) 2.159 7.907 ( 0.375 -0.375 0.000) 0.530 8.120 ( 0.655 -0.655 0.000) 0.927 9.393 ( 0.353 -0.353 0.000) 0.499 9.485 ( 1.307 -1.307 0.000) 1.848 9.567 ( 2.639 -2.639 0.000) 3.733 9.589 ( -3.539 3.539 -0.000) 5.006 9.745 ( -2.862 2.862 -0.000) 4.048 9.948 ( -4.870 4.870 -0.000) 6.888 10.375 ( 6.236 -6.236 0.000) 8.820 11.020 ( -1.963 1.963 -0.000) 2.776 ======================= Grid point 28 (18/29) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 0.000 -0.000 7.020) 7.020 1.255 ( 0.000 -0.000 7.020) 7.020 1.767 ( 0.000 -0.000 7.695) 7.695 1.767 ( 0.000 -0.000 7.695) 7.695 1.883 ( 0.000 -0.000 9.378) 9.378 2.256 ( -0.000 0.000 -6.361) 6.361 2.431 ( 0.000 -0.000 15.804) 15.804 2.468 ( 0.000 -0.000 6.992) 6.992 2.716 ( -0.000 0.000 -1.951) 1.951 2.716 ( -0.000 0.000 -1.951) 1.951 3.395 ( 0.000 -0.000 14.789) 14.789 4.017 ( -0.000 0.000 -14.018) 14.018 5.428 ( -0.000 0.000 -1.230) 1.230 5.428 ( -0.000 0.000 -1.230) 1.230 5.842 ( 0.000 -0.000 1.608) 1.608 5.842 ( 0.000 -0.000 1.608) 1.608 5.897 ( -0.000 0.000 -7.832) 7.832 6.065 ( -0.000 0.000 -6.034) 6.034 6.268 ( 0.000 -0.000 0.428) 0.428 6.274 ( 0.000 -0.000 0.396) 0.396 6.359 ( -0.000 0.000 -2.675) 2.675 6.359 ( -0.000 0.000 -2.675) 2.675 6.495 ( 0.000 -0.000 4.212) 4.212 6.495 ( 0.000 -0.000 4.212) 4.212 6.564 ( 0.000 -0.000 5.027) 5.027 6.564 ( 0.000 -0.000 5.027) 5.027 6.642 ( 0.000 -0.000 6.434) 6.434 6.730 ( 0.000 -0.000 8.365) 8.365 7.014 ( -0.000 0.000 -9.011) 9.011 7.088 ( -0.000 0.000 -6.233) 6.233 7.707 ( 0.000 -0.000 8.926) 8.926 7.852 ( 0.000 -0.000 2.256) 2.256 8.034 ( -0.000 0.000 -0.525) 0.525 8.034 ( -0.000 0.000 -0.525) 0.525 9.420 ( 0.000 -0.000 2.402) 2.402 9.529 ( 0.000 -0.000 2.258) 2.258 9.529 ( 0.000 -0.000 2.258) 2.258 9.597 ( -0.000 0.000 -4.358) 4.358 9.597 ( -0.000 0.000 -4.358) 4.358 9.784 ( -0.000 0.000 -11.035) 11.035 10.595 ( 0.000 -0.000 11.923) 11.923 11.005 ( -0.000 0.000 -4.859) 4.859 ======================= Grid point 29 (19/29) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( -0.732 0.732 2.875) 3.056 1.410 ( -7.784 7.784 3.141) 11.447 1.814 ( 2.260 -2.260 5.683) 6.521 1.847 ( 0.131 -0.131 6.878) 6.881 1.971 ( 2.069 -2.069 6.581) 7.202 2.152 ( 1.428 -1.428 -6.256) 6.574 2.364 ( 10.402 -10.402 -0.316) 14.714 2.592 ( -3.179 3.179 5.373) 7.006 2.711 ( -1.194 1.194 -1.353) 2.164 2.865 ( -8.881 8.881 3.977) 13.174 3.470 ( 7.011 -7.011 12.056) 15.610 3.760 ( 7.575 -7.575 -12.585) 16.527 5.454 ( -3.055 3.055 -0.533) 4.353 5.566 ( -10.959 10.959 -0.660) 15.512 5.795 ( 1.606 -1.606 2.047) 3.057 5.879 ( -1.988 1.988 0.916) 2.957 5.932 ( -2.575 2.575 -3.837) 5.290 5.992 ( -2.450 2.450 -4.081) 5.354 6.258 ( 1.420 -1.420 0.256) 2.024 6.273 ( 0.608 -0.608 -0.643) 1.073 6.299 ( 2.682 -2.682 -3.094) 4.895 6.337 ( -0.926 0.926 -1.056) 1.683 6.510 ( 2.141 -2.141 2.559) 3.964 6.519 ( 1.386 -1.386 2.723) 3.355 6.542 ( 5.029 -5.029 3.417) 7.890 6.607 ( 0.531 -0.531 2.909) 3.004 6.749 ( -1.301 1.301 5.604) 5.898 6.837 ( -0.678 0.678 7.538) 7.599 6.920 ( -0.982 0.982 -7.762) 7.885 7.010 ( -0.061 0.061 -6.844) 6.844 7.788 ( 0.909 -0.909 6.136) 6.270 7.860 ( 0.773 -0.773 0.019) 1.093 8.011 ( 1.336 -1.336 -0.534) 1.964 8.043 ( -1.285 1.285 -0.216) 1.829 9.463 ( 0.290 -0.290 4.901) 4.919 9.537 ( 0.852 -0.852 -0.845) 1.472 9.549 ( 0.105 -0.105 -1.521) 1.528 9.570 ( -1.105 1.105 0.484) 1.636 9.573 ( -1.021 1.021 -0.512) 1.532 9.687 ( -2.314 2.314 -9.060) 9.633 10.707 ( 1.981 -1.981 10.455) 10.824 10.927 ( 0.335 -0.335 -6.881) 6.898 ======================= Grid point 30 (20/29) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 0.157 -0.157 0.000) 0.222 1.647 ( -10.093 10.093 -0.000) 14.274 1.795 ( 2.760 -2.760 0.000) 3.904 1.868 ( 7.729 -7.729 0.000) 10.930 1.895 ( 0.925 -0.925 0.000) 1.308 2.078 ( 11.743 -11.743 0.000) 16.607 2.132 ( -1.666 1.666 -0.000) 2.356 2.715 ( -4.889 4.889 -0.000) 6.914 2.733 ( -1.204 1.204 -0.000) 1.703 3.061 ( -2.957 2.957 -0.000) 4.182 3.401 ( 3.047 -3.047 0.000) 4.310 3.451 ( 10.774 -10.774 0.000) 15.237 5.546 ( -4.860 4.860 -0.000) 6.874 5.721 ( -1.350 1.350 -0.000) 1.909 5.901 ( -1.617 1.617 -0.000) 2.286 5.942 ( -10.570 10.570 -0.000) 14.948 5.949 ( -3.437 3.437 -0.000) 4.860 6.105 ( -6.156 6.156 -0.000) 8.706 6.170 ( 6.360 -6.360 0.000) 8.994 6.219 ( 2.057 -2.057 0.000) 2.910 6.226 ( 2.678 -2.678 0.000) 3.787 6.370 ( -1.724 1.724 -0.000) 2.438 6.431 ( 5.815 -5.815 0.000) 8.224 6.461 ( 3.105 -3.105 0.000) 4.392 6.494 ( 2.144 -2.144 0.000) 3.031 6.600 ( 1.369 -1.369 0.000) 1.936 6.764 ( 2.011 -2.011 0.000) 2.843 6.882 ( 1.792 -1.792 0.000) 2.534 6.939 ( -4.011 4.011 -0.000) 5.673 6.984 ( -2.466 2.466 -0.000) 3.487 7.781 ( 3.057 -3.057 0.000) 4.323 7.836 ( 0.582 -0.582 0.000) 0.823 7.969 ( 1.900 -1.900 0.000) 2.687 8.083 ( -1.881 1.881 -0.000) 2.660 9.467 ( 2.225 -2.225 0.000) 3.147 9.511 ( -0.063 0.063 -0.000) 0.089 9.529 ( 0.577 -0.577 0.000) 0.816 9.604 ( -0.983 0.983 -0.000) 1.390 9.617 ( -2.319 2.319 -0.000) 3.279 9.717 ( -4.771 4.771 -0.000) 6.748 10.677 ( 6.233 -6.233 0.000) 8.815 10.905 ( -2.464 2.464 -0.000) 3.485 ======================= Grid point 40 (21/29) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 0.000 -0.000 0.000) 0.000 1.331 ( 0.000 -0.000 0.000) 0.000 1.872 ( 0.000 -0.000 0.000) 0.000 1.872 ( 0.000 -0.000 0.000) 0.000 2.087 ( -0.000 0.000 -8.210) 8.210 2.087 ( 0.000 -0.000 8.210) 8.210 2.593 ( -0.000 0.000 -1.126) 1.126 2.593 ( 0.000 -0.000 1.126) 1.126 2.686 ( 0.000 -0.000 0.000) 0.000 2.686 ( 0.000 -0.000 0.000) 0.000 3.709 ( -0.000 0.000 -12.933) 12.933 3.709 ( 0.000 -0.000 12.933) 12.933 5.415 ( 0.000 -0.000 0.000) 0.000 5.415 ( 0.000 -0.000 0.000) 0.000 5.860 ( 0.000 -0.000 0.000) 0.000 5.860 ( 0.000 -0.000 0.000) 0.000 5.888 ( -0.000 0.000 -6.192) 6.192 5.888 ( 0.000 -0.000 6.192) 6.192 6.276 ( -0.000 0.000 -0.201) 0.201 6.276 ( 0.000 -0.000 0.201) 0.201 6.318 ( 0.000 -0.000 0.000) 0.000 6.318 ( 0.000 -0.000 0.000) 0.000 6.551 ( 0.000 -0.000 0.000) 0.000 6.551 ( 0.000 -0.000 0.000) 0.000 6.633 ( 0.000 -0.000 0.000) 0.000 6.633 ( 0.000 -0.000 0.000) 0.000 6.811 ( -0.000 0.000 -8.239) 8.239 6.811 ( 0.000 -0.000 8.239) 8.239 6.922 ( -0.000 0.000 -8.007) 8.007 6.922 ( 0.000 -0.000 8.007) 8.007 7.854 ( -0.000 0.000 -3.171) 3.171 7.854 ( 0.000 -0.000 3.171) 3.171 8.024 ( 0.000 -0.000 0.000) 0.000 8.024 ( 0.000 -0.000 0.000) 0.000 9.541 ( 0.000 -0.000 0.000) 0.000 9.541 ( 0.000 -0.000 0.000) 0.000 9.549 ( -0.000 0.000 -8.565) 8.565 9.549 ( 0.000 -0.000 8.565) 8.565 9.560 ( 0.000 -0.000 0.000) 0.000 9.560 ( 0.000 -0.000 0.000) 0.000 10.842 ( -0.000 0.000 -9.184) 9.184 10.842 ( 0.000 -0.000 9.184) 9.184 ======================= Grid point 90 (22/29) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( 0.000 3.373 17.708) 18.026 1.129 ( 0.000 11.363 14.290) 18.257 1.529 ( -0.000 -0.252 4.001) 4.009 1.611 ( 0.000 1.531 6.599) 6.774 1.689 ( 0.000 1.092 8.535) 8.604 2.143 ( 0.000 19.021 24.445) 30.973 2.307 ( -0.000 -5.117 -3.573) 6.241 2.318 ( -0.000 -4.299 -2.815) 5.139 2.763 ( 0.000 0.768 -0.011) 0.768 2.795 ( 0.000 3.180 1.108) 3.367 3.031 ( -0.000 -1.993 8.536) 8.766 4.146 ( -0.000 -14.420 -14.712) 20.601 5.580 ( 0.000 8.331 0.823) 8.371 5.641 ( 0.000 10.489 -3.557) 11.076 5.719 ( -0.000 -2.918 3.971) 4.928 5.854 ( 0.000 5.736 4.107) 7.055 5.995 ( -0.000 -3.786 7.150) 8.091 6.200 ( 0.000 -1.382 -12.464) 12.540 6.219 ( -0.000 -3.676 2.474) 4.431 6.279 ( 0.000 1.549 0.699) 1.699 6.301 ( 0.000 0.428 2.139) 2.182 6.323 ( 0.000 0.647 4.323) 4.371 6.393 ( -0.000 -7.317 -1.305) 7.433 6.417 ( -0.000 -0.837 4.346) 4.425 6.431 ( 0.000 1.805 0.914) 2.023 6.535 ( 0.000 0.946 -4.137) 4.244 6.576 ( 0.000 2.704 5.155) 5.821 6.646 ( 0.000 5.241 4.228) 6.734 7.176 ( -0.000 -1.353 -4.962) 5.143 7.191 ( -0.000 -1.220 -3.820) 4.011 7.504 ( 0.000 1.970 8.474) 8.700 7.843 ( 0.000 0.875 -2.355) 2.513 7.974 ( -0.000 -4.215 1.500) 4.474 8.073 ( 0.000 2.886 0.489) 2.927 9.405 ( -0.000 -1.161 -1.268) 1.719 9.467 ( -0.000 0.302 2.628) 2.645 9.500 ( 0.000 2.683 3.048) 4.061 9.676 ( -0.000 -3.559 -5.292) 6.377 9.754 ( 0.000 1.619 -5.897) 6.115 10.015 ( -0.000 -1.132 -7.749) 7.831 10.306 ( -0.000 0.303 11.030) 11.034 11.053 ( -0.000 -1.080 -1.227) 1.635 ======================= Grid point 91 (23/29) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 0.508 2.820 13.193) 13.500 1.387 ( 2.139 8.658 10.694) 13.924 1.580 ( 0.498 1.623 5.043) 5.321 1.690 ( 1.951 2.497 5.645) 6.474 1.805 ( -0.915 0.466 6.031) 6.117 2.170 ( -0.849 -7.258 -5.371) 9.069 2.236 ( 1.973 -3.967 -2.103) 4.905 2.577 ( -5.467 12.684 7.150) 15.553 2.810 ( 0.858 4.670 6.108) 7.736 2.864 ( 0.844 3.067 5.287) 6.170 3.080 ( -0.852 -3.530 5.882) 6.913 3.781 ( 5.376 -13.747 -13.029) 19.689 5.646 ( 2.496 7.357 -1.700) 7.953 5.725 ( -1.704 -2.089 0.932) 2.852 5.823 ( -9.457 8.284 0.834) 12.600 5.956 ( 2.252 6.977 2.262) 7.673 6.031 ( 1.094 2.050 3.889) 4.530 6.087 ( -3.522 -0.469 -5.856) 6.850 6.183 ( 1.497 -6.391 1.727) 6.787 6.253 ( 2.672 -4.007 -0.111) 4.818 6.271 ( 1.701 -3.351 0.128) 3.760 6.349 ( 1.130 -0.088 2.451) 2.700 6.360 ( 2.357 -0.889 2.834) 3.792 6.436 ( -0.633 0.309 -0.252) 0.748 6.459 ( 1.603 -0.608 -4.300) 4.629 6.508 ( -2.575 1.368 1.736) 3.393 6.687 ( -3.354 1.828 4.707) 6.062 6.755 ( -0.594 3.702 4.029) 5.503 7.093 ( -0.004 -1.142 -6.267) 6.370 7.123 ( 0.025 -1.831 -4.310) 4.683 7.612 ( 1.687 1.510 7.493) 7.828 7.840 ( -1.066 0.260 -0.722) 1.314 7.950 ( -0.413 -3.203 1.597) 3.603 8.092 ( 1.003 2.021 -0.684) 2.357 9.399 ( -0.126 0.203 1.130) 1.155 9.507 ( -1.256 0.256 2.225) 2.568 9.564 ( -0.124 2.140 1.900) 2.865 9.589 ( -0.756 -2.754 -3.576) 4.576 9.692 ( 1.873 1.118 -5.112) 5.558 9.911 ( -0.061 -1.426 -6.677) 6.828 10.420 ( 2.482 0.390 9.746) 10.064 11.022 ( -1.641 -1.112 -3.073) 3.657 ======================= Grid point 92 (24/29) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 5.701 0.000 5.701) 8.063 1.479 ( 5.361 -0.000 5.361) 7.582 1.648 ( 9.996 -0.000 9.996) 14.136 1.764 ( -0.632 0.000 -0.632) 0.894 1.802 ( 2.027 0.000 2.027) 2.866 2.108 ( -2.528 0.000 -2.528) 3.575 2.166 ( -1.396 0.000 -1.396) 1.975 2.685 ( -5.613 -0.000 -5.613) 7.938 2.899 ( 4.680 -0.000 4.680) 6.618 2.932 ( 4.689 -0.000 4.689) 6.631 3.154 ( 3.743 0.000 3.743) 5.293 3.520 ( -2.883 0.000 -2.883) 4.078 5.680 ( -1.818 0.000 -1.818) 2.571 5.703 ( -1.273 -0.000 -1.273) 1.800 5.942 ( 0.146 -0.000 0.146) 0.206 6.011 ( -3.081 -0.000 -3.081) 4.358 6.083 ( 1.386 0.000 1.386) 1.961 6.101 ( -0.261 0.000 -0.261) 0.369 6.174 ( 1.516 0.000 1.516) 2.144 6.211 ( 0.873 -0.000 0.873) 1.234 6.232 ( -0.176 -0.000 -0.176) 0.249 6.249 ( 2.018 0.000 2.018) 2.854 6.366 ( 5.020 0.000 5.020) 7.099 6.429 ( -2.495 0.000 -2.495) 3.529 6.447 ( -1.012 0.000 -1.012) 1.431 6.548 ( -0.210 -0.000 -0.210) 0.297 6.760 ( 0.036 -0.000 0.036) 0.051 6.808 ( 1.713 0.000 1.713) 2.423 7.039 ( -3.398 0.000 -3.398) 4.805 7.078 ( -2.514 0.000 -2.514) 3.555 7.656 ( 4.803 0.000 4.803) 6.792 7.845 ( -0.952 0.000 -0.952) 1.346 7.945 ( 0.963 0.000 0.963) 1.362 8.092 ( -0.045 0.000 -0.045) 0.064 9.418 ( 1.093 0.000 1.093) 1.546 9.527 ( -0.944 -0.000 -0.944) 1.335 9.557 ( -0.776 0.000 -0.776) 1.097 9.591 ( -0.747 0.000 -0.747) 1.057 9.651 ( 0.102 0.000 0.102) 0.144 9.859 ( -3.202 0.000 -3.202) 4.529 10.467 ( 6.735 0.000 6.735) 9.525 11.005 ( -3.431 0.000 -3.431) 4.852 ======================= Grid point 100 (25/29) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 0.000 8.576 5.983) 10.457 1.362 ( 0.000 7.461 8.646) 11.420 1.658 ( -0.000 -6.724 7.973) 10.429 1.804 ( 0.000 2.547 8.327) 8.708 1.882 ( -0.000 -0.800 8.206) 8.244 2.183 ( -0.000 -6.199 -6.028) 8.647 2.321 ( -0.000 -8.568 1.599) 8.716 2.485 ( 0.000 4.366 2.394) 4.979 2.822 ( 0.000 8.769 6.335) 10.818 2.839 ( 0.000 7.235 3.121) 7.879 3.269 ( -0.000 -9.164 11.455) 14.669 3.823 ( -0.000 -13.644 -13.308) 19.060 5.580 ( 0.000 9.396 -1.526) 9.519 5.596 ( 0.000 12.225 -0.046) 12.225 5.759 ( -0.000 -3.515 0.123) 3.517 5.916 ( 0.000 6.011 0.971) 6.089 5.987 ( 0.000 3.196 -3.673) 4.869 6.039 ( -0.000 -0.761 -2.974) 3.070 6.263 ( -0.000 -0.949 0.893) 1.303 6.277 ( 0.000 0.715 -0.520) 0.884 6.297 ( -0.000 -5.087 -2.393) 5.622 6.375 ( 0.000 0.593 -4.279) 4.320 6.425 ( -0.000 -4.887 5.122) 7.079 6.479 ( -0.000 -1.684 2.613) 3.109 6.502 ( -0.000 -1.813 3.630) 4.057 6.512 ( -0.000 -3.912 4.106) 5.672 6.707 ( 0.000 2.780 5.793) 6.425 6.770 ( 0.000 2.897 6.368) 6.996 7.015 ( 0.000 -0.076 -8.164) 8.165 7.079 ( -0.000 -0.789 -5.844) 5.897 7.705 ( -0.000 0.084 8.047) 8.048 7.844 ( -0.000 -0.590 1.305) 1.432 7.999 ( -0.000 -2.599 0.913) 2.755 8.058 ( 0.000 1.757 -1.491) 2.304 9.419 ( -0.000 0.111 2.812) 2.815 9.527 ( -0.000 -0.123 2.038) 2.042 9.559 ( 0.000 1.979 1.408) 2.429 9.570 ( -0.000 -1.944 -3.299) 3.830 9.626 ( 0.000 2.188 -4.150) 4.691 9.806 ( 0.000 1.145 -9.804) 9.870 10.573 ( -0.000 -1.400 11.597) 11.682 10.983 ( -0.000 -1.609 -5.057) 5.307 ======================= Grid point 101 (26/29) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( 7.479 7.726 2.514) 11.043 1.633 ( -8.964 8.953 5.619) 13.859 1.664 ( 0.006 -7.696 7.030) 10.423 1.852 ( 1.915 -3.083 -2.206) 4.247 1.898 ( 8.528 -2.394 6.880) 11.216 2.105 ( -3.553 -0.930 0.576) 3.718 2.167 ( 8.895 -5.988 -3.303) 11.220 2.534 ( -11.074 -1.858 -4.583) 12.128 2.926 ( 6.676 10.791 3.790) 13.244 3.054 ( -1.049 5.103 5.101) 7.291 3.262 ( 0.603 -7.310 9.623) 12.100 3.504 ( 2.950 -11.151 -11.206) 16.082 5.615 ( 2.444 6.901 -0.772) 7.362 5.712 ( -1.599 -0.990 -0.439) 1.931 5.857 ( -7.075 7.370 3.031) 10.656 5.964 ( 0.206 2.561 -0.491) 2.616 5.998 ( -3.282 4.345 -4.692) 7.188 6.067 ( -5.241 1.353 0.163) 5.415 6.208 ( 3.989 -3.157 -0.513) 5.113 6.238 ( 3.522 0.103 -1.311) 3.760 6.261 ( 1.854 0.336 -1.215) 2.242 6.326 ( -0.933 -3.536 0.646) 3.714 6.418 ( 0.626 -2.398 2.249) 3.347 6.445 ( 2.304 -3.032 0.186) 3.813 6.479 ( 2.630 -1.763 2.777) 4.211 6.548 ( -2.457 -2.704 0.999) 3.787 6.784 ( 1.958 0.980 3.057) 3.760 6.857 ( 1.212 0.681 4.624) 4.828 6.949 ( -2.934 0.999 -4.756) 5.677 7.011 ( -1.596 0.042 -4.912) 5.165 7.763 ( 2.803 -0.778 4.732) 5.554 7.840 ( 0.213 -0.582 -0.316) 0.696 7.980 ( 2.063 -1.027 0.698) 2.408 8.066 ( -2.307 0.563 -0.931) 2.551 9.458 ( 1.466 -0.083 3.310) 3.621 9.521 ( 0.856 -0.351 -0.781) 1.211 9.545 ( 0.218 -0.235 -1.210) 1.251 9.571 ( -1.844 0.079 -0.169) 1.854 9.637 ( -0.171 2.268 0.377) 2.305 9.744 ( -3.895 1.691 -6.359) 7.647 10.648 ( 5.746 -2.041 8.619) 10.558 10.916 ( -3.236 -0.461 -5.536) 6.430 ======================= Grid point 102 (27/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 11.575 4.255 -0.000) 12.332 1.607 ( 2.761 -11.453 0.000) 11.781 1.659 ( 2.398 -8.229 0.000) 8.571 1.832 ( 4.339 2.006 -0.000) 4.780 1.875 ( 6.093 -0.792 -0.000) 6.144 2.006 ( 0.985 6.292 -0.000) 6.368 2.175 ( -2.813 3.490 -0.000) 4.482 2.596 ( -9.687 -4.860 0.000) 10.838 2.981 ( 9.482 6.787 -0.000) 11.661 2.996 ( 6.577 -6.163 0.000) 9.013 3.151 ( 8.686 -10.241 0.000) 13.428 3.518 ( -11.206 11.141 -0.000) 15.802 5.671 ( -1.428 4.164 -0.000) 4.402 5.713 ( -1.063 -1.936 0.000) 2.208 5.891 ( 0.393 -10.519 0.000) 10.526 5.977 ( -2.121 3.649 -0.000) 4.220 6.065 ( -2.629 -3.255 0.000) 4.184 6.088 ( -2.253 -5.056 0.000) 5.536 6.143 ( 4.670 5.618 -0.000) 7.306 6.225 ( 2.728 2.944 -0.000) 4.014 6.266 ( 0.835 2.734 -0.000) 2.858 6.350 ( -6.046 2.403 0.000) 6.507 6.385 ( 1.896 -2.514 0.000) 3.149 6.425 ( 1.244 2.090 -0.000) 2.432 6.450 ( 3.039 -0.331 -0.000) 3.057 6.527 ( -0.190 -3.376 0.000) 3.381 6.743 ( 5.347 -0.682 -0.000) 5.391 6.836 ( 3.783 -2.427 -0.000) 4.494 7.002 ( -6.504 1.312 0.000) 6.635 7.044 ( -4.458 2.408 0.000) 5.067 7.723 ( 5.878 -1.686 -0.000) 6.115 7.831 ( 0.442 0.339 -0.000) 0.557 7.951 ( 2.675 0.805 -0.000) 2.794 8.094 ( -2.708 -0.861 0.000) 2.842 9.431 ( 3.110 -0.968 -0.000) 3.257 9.524 ( 1.695 0.156 -0.000) 1.702 9.528 ( -1.429 1.329 -0.000) 1.952 9.595 ( -1.163 -1.030 0.000) 1.554 9.662 ( -2.380 0.056 0.000) 2.380 9.801 ( -7.285 2.014 0.000) 7.558 10.572 ( 9.922 -2.199 -0.000) 10.162 10.946 ( -4.825 1.515 0.000) 5.057 ======================= Grid point 109 (28/29) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 0.000 8.320 -0.200) 8.322 1.435 ( 0.000 8.320 0.200) 8.322 1.849 ( -0.000 -3.742 -5.567) 6.708 1.849 ( -0.000 -3.742 5.567) 6.708 2.049 ( -0.000 -1.973 -5.692) 6.025 2.049 ( -0.000 -1.973 5.692) 6.025 2.401 ( -0.000 -7.758 -4.301) 8.871 2.401 ( -0.000 -7.758 4.301) 8.871 2.908 ( 0.000 11.192 -0.252) 11.195 2.908 ( 0.000 11.192 0.252) 11.195 3.535 ( -0.000 -12.415 -11.738) 17.086 3.535 ( -0.000 -12.415 11.738) 17.086 5.572 ( 0.000 9.806 -0.243) 9.809 5.572 ( 0.000 9.806 0.243) 9.809 5.843 ( 0.000 1.198 -6.647) 6.754 5.843 ( 0.000 1.198 6.647) 6.754 5.972 ( 0.000 4.430 -0.407) 4.448 5.972 ( 0.000 4.430 0.407) 4.448 6.256 ( -0.000 -1.515 -0.281) 1.541 6.256 ( -0.000 -1.515 0.281) 1.541 6.300 ( -0.000 -1.054 -1.198) 1.596 6.300 ( -0.000 -1.054 1.198) 1.596 6.506 ( -0.000 -4.084 -1.105) 4.231 6.506 ( -0.000 -4.084 1.105) 4.231 6.564 ( -0.000 -4.121 -0.330) 4.134 6.564 ( -0.000 -4.121 0.330) 4.134 6.843 ( 0.000 1.754 -6.280) 6.520 6.843 ( 0.000 1.754 6.280) 6.520 6.928 ( 0.000 0.432 -7.004) 7.017 6.928 ( -0.000 0.432 7.004) 7.017 7.836 ( -0.000 -1.098 -2.838) 3.043 7.836 ( -0.000 -1.098 2.838) 3.043 8.023 ( 0.000 -0.183 -1.015) 1.031 8.023 ( 0.000 -0.183 1.015) 1.031 9.518 ( -0.000 -0.547 -3.074) 3.123 9.518 ( -0.000 -0.547 3.074) 3.123 9.544 ( 0.000 -0.125 -0.085) 0.151 9.544 ( 0.000 -0.125 0.085) 0.151 9.624 ( 0.000 3.202 -3.641) 4.849 9.624 ( 0.000 3.202 3.641) 4.849 10.817 ( -0.000 -1.729 -9.074) 9.237 10.817 ( -0.000 -1.729 9.074) 9.237 ======================= Grid point 180 (29/29) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( 0.000 -0.000 -1.789) 1.789 1.652 ( -0.000 0.000 1.788) 1.788 1.681 ( 0.000 -0.000 -6.729) 6.729 1.681 ( -0.000 -0.000 6.729) 6.729 2.032 ( 0.000 -0.000 -6.110) 6.110 2.032 ( 0.000 -0.000 6.110) 6.110 2.309 ( 0.000 -0.000 -13.398) 13.398 2.309 ( -0.000 0.000 13.398) 13.398 3.114 ( 0.000 0.000 -0.323) 0.323 3.114 ( -0.000 0.000 0.323) 0.323 3.301 ( 0.000 -0.000 -6.419) 6.419 3.301 ( 0.000 -0.000 6.419) 6.419 5.687 ( 0.000 -0.000 -1.769) 1.769 5.687 ( -0.000 -0.000 1.769) 1.769 5.924 ( 0.000 0.000 -4.753) 4.753 5.924 ( -0.000 0.000 4.753) 4.753 6.005 ( 0.000 -0.000 -3.194) 3.194 6.005 ( 0.000 -0.000 3.194) 3.194 6.257 ( 0.000 -0.000 -3.909) 3.909 6.257 ( -0.000 -0.000 3.909) 3.909 6.274 ( 0.000 0.000 -0.730) 0.730 6.274 ( -0.000 -0.000 0.730) 0.730 6.418 ( 0.000 0.000 -0.858) 0.858 6.418 ( -0.000 -0.000 0.858) 0.858 6.512 ( 0.000 -0.000 -1.216) 1.216 6.512 ( -0.000 -0.000 1.216) 1.216 6.865 ( 0.000 0.000 -5.039) 5.039 6.865 ( -0.000 -0.000 5.039) 5.039 6.935 ( 0.000 -0.000 -4.520) 4.520 6.935 ( 0.000 -0.000 4.520) 4.520 7.822 ( 0.000 -0.000 -2.050) 2.050 7.822 ( -0.000 -0.000 2.050) 2.050 8.019 ( 0.000 -0.000 -3.100) 3.100 8.019 ( 0.000 -0.000 3.100) 3.100 9.514 ( 0.000 -0.000 -1.977) 1.977 9.514 ( -0.000 -0.000 1.977) 1.977 9.543 ( 0.000 -0.000 -1.091) 1.091 9.543 ( 0.000 -0.000 1.091) 1.091 9.667 ( 0.000 -0.000 -2.687) 2.687 9.667 ( -0.000 -0.000 2.687) 2.687 10.791 ( 0.000 0.000 -8.069) 8.069 10.791 ( -0.000 -0.000 8.069) 8.069 =================== 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 3/21504 10.0 1467.858 1467.858 1467.858 -0.000 -0.000 0.000 3/21504 20.0 359.903 359.903 359.903 -0.000 -0.000 0.000 3/21504 30.0 183.693 183.693 183.693 -0.000 -0.000 0.000 3/21504 40.0 117.363 117.363 117.363 -0.000 -0.000 0.000 3/21504 50.0 80.983 80.983 80.983 -0.000 -0.000 0.000 3/21504 60.0 58.723 58.723 58.723 -0.000 -0.000 0.000 3/21504 70.0 44.551 44.551 44.551 -0.000 -0.000 0.000 3/21504 80.0 35.191 35.191 35.191 -0.000 -0.000 0.000 3/21504 90.0 28.762 28.762 28.762 -0.000 -0.000 0.000 3/21504 100.0 24.176 24.176 24.176 -0.000 -0.000 0.000 3/21504 110.0 20.788 20.788 20.788 -0.000 -0.000 0.000 3/21504 120.0 18.207 18.207 18.207 -0.000 -0.000 0.000 3/21504 130.0 16.188 16.188 16.188 -0.000 -0.000 0.000 3/21504 140.0 14.572 14.572 14.572 -0.000 -0.000 0.000 3/21504 150.0 13.252 13.252 13.252 -0.000 -0.000 0.000 3/21504 160.0 12.155 12.155 12.155 -0.000 -0.000 0.000 3/21504 170.0 11.230 11.230 11.230 -0.000 -0.000 0.000 3/21504 180.0 10.440 10.440 10.440 -0.000 -0.000 0.000 3/21504 190.0 9.758 9.758 9.758 -0.000 -0.000 0.000 3/21504 200.0 9.162 9.162 9.162 -0.000 -0.000 0.000 3/21504 210.0 8.637 8.637 8.637 -0.000 -0.000 0.000 3/21504 220.0 8.172 8.172 8.172 -0.000 -0.000 0.000 3/21504 230.0 7.756 7.756 7.756 -0.000 -0.000 0.000 3/21504 240.0 7.382 7.382 7.382 -0.000 -0.000 0.000 3/21504 250.0 7.044 7.044 7.044 -0.000 -0.000 0.000 3/21504 260.0 6.736 6.736 6.736 -0.000 -0.000 0.000 3/21504 270.0 6.455 6.455 6.455 -0.000 -0.000 0.000 3/21504 280.0 6.198 6.198 6.198 -0.000 -0.000 0.000 3/21504 290.0 5.961 5.961 5.961 -0.000 -0.000 0.000 3/21504 300.0 5.742 5.742 5.742 -0.000 -0.000 0.000 3/21504 310.0 5.539 5.539 5.539 -0.000 -0.000 0.000 3/21504 320.0 5.350 5.350 5.350 -0.000 -0.000 0.000 3/21504 330.0 5.175 5.175 5.175 -0.000 -0.000 0.000 3/21504 340.0 5.010 5.010 5.010 -0.000 -0.000 0.000 3/21504 350.0 4.856 4.856 4.856 -0.000 -0.000 0.000 3/21504 360.0 4.712 4.712 4.712 -0.000 -0.000 0.000 3/21504 370.0 4.576 4.576 4.576 -0.000 -0.000 0.000 3/21504 380.0 4.448 4.448 4.448 -0.000 -0.000 0.000 3/21504 390.0 4.327 4.327 4.327 -0.000 -0.000 0.000 3/21504 400.0 4.213 4.213 4.213 -0.000 -0.000 0.000 3/21504 410.0 4.105 4.105 4.105 -0.000 -0.000 0.000 3/21504 420.0 4.002 4.002 4.002 -0.000 -0.000 0.000 3/21504 430.0 3.904 3.904 3.904 -0.000 -0.000 0.000 3/21504 440.0 3.812 3.812 3.812 -0.000 -0.000 0.000 3/21504 450.0 3.723 3.723 3.723 -0.000 -0.000 0.000 3/21504 460.0 3.639 3.639 3.639 -0.000 -0.000 0.000 3/21504 470.0 3.558 3.558 3.558 -0.000 -0.000 0.000 3/21504 480.0 3.481 3.481 3.481 -0.000 -0.000 0.000 3/21504 490.0 3.408 3.408 3.408 -0.000 -0.000 0.000 3/21504 500.0 3.337 3.337 3.337 -0.000 -0.000 0.000 3/21504 510.0 3.269 3.269 3.269 -0.000 -0.000 0.000 3/21504 520.0 3.204 3.204 3.204 -0.000 -0.000 0.000 3/21504 530.0 3.142 3.142 3.142 -0.000 -0.000 0.000 3/21504 540.0 3.082 3.082 3.082 -0.000 -0.000 0.000 3/21504 550.0 3.025 3.025 3.025 -0.000 -0.000 0.000 3/21504 560.0 2.969 2.969 2.969 -0.000 -0.000 0.000 3/21504 570.0 2.916 2.916 2.916 -0.000 -0.000 0.000 3/21504 580.0 2.864 2.864 2.864 -0.000 -0.000 0.000 3/21504 590.0 2.814 2.814 2.814 -0.000 -0.000 0.000 3/21504 600.0 2.766 2.766 2.766 -0.000 -0.000 0.000 3/21504 610.0 2.720 2.720 2.720 -0.000 -0.000 0.000 3/21504 620.0 2.675 2.675 2.675 -0.000 -0.000 0.000 3/21504 630.0 2.632 2.632 2.632 -0.000 -0.000 0.000 3/21504 640.0 2.590 2.590 2.590 -0.000 -0.000 0.000 3/21504 650.0 2.549 2.549 2.549 -0.000 -0.000 0.000 3/21504 660.0 2.510 2.510 2.510 -0.000 -0.000 0.000 3/21504 670.0 2.471 2.471 2.471 -0.000 -0.000 0.000 3/21504 680.0 2.434 2.434 2.434 -0.000 -0.000 0.000 3/21504 690.0 2.399 2.399 2.399 -0.000 -0.000 0.000 3/21504 700.0 2.364 2.364 2.364 -0.000 -0.000 0.000 3/21504 710.0 2.330 2.330 2.330 -0.000 -0.000 0.000 3/21504 720.0 2.297 2.297 2.297 -0.000 -0.000 0.000 3/21504 730.0 2.265 2.265 2.265 -0.000 -0.000 0.000 3/21504 740.0 2.234 2.234 2.234 -0.000 -0.000 0.000 3/21504 750.0 2.204 2.204 2.204 -0.000 -0.000 0.000 3/21504 760.0 2.174 2.174 2.174 -0.000 -0.000 0.000 3/21504 770.0 2.146 2.146 2.146 -0.000 -0.000 0.000 3/21504 780.0 2.118 2.118 2.118 -0.000 -0.000 0.000 3/21504 790.0 2.091 2.091 2.091 -0.000 -0.000 0.000 3/21504 800.0 2.064 2.064 2.064 -0.000 -0.000 0.000 3/21504 810.0 2.038 2.038 2.038 -0.000 -0.000 0.000 3/21504 820.0 2.013 2.013 2.013 -0.000 -0.000 0.000 3/21504 830.0 1.989 1.989 1.989 -0.000 -0.000 0.000 3/21504 840.0 1.965 1.965 1.965 -0.000 -0.000 0.000 3/21504 850.0 1.941 1.941 1.941 -0.000 -0.000 0.000 3/21504 860.0 1.919 1.919 1.919 -0.000 -0.000 0.000 3/21504 870.0 1.896 1.896 1.896 -0.000 -0.000 0.000 3/21504 880.0 1.875 1.875 1.875 -0.000 -0.000 0.000 3/21504 890.0 1.853 1.853 1.853 -0.000 -0.000 0.000 3/21504 900.0 1.833 1.833 1.833 -0.000 -0.000 0.000 3/21504 910.0 1.812 1.812 1.812 -0.000 -0.000 0.000 3/21504 920.0 1.792 1.792 1.792 -0.000 -0.000 0.000 3/21504 930.0 1.773 1.773 1.773 -0.000 -0.000 0.000 3/21504 940.0 1.754 1.754 1.754 -0.000 -0.000 0.000 3/21504 950.0 1.735 1.735 1.735 -0.000 -0.000 0.000 3/21504 960.0 1.717 1.717 1.717 -0.000 -0.000 0.000 3/21504 970.0 1.699 1.699 1.699 -0.000 -0.000 0.000 3/21504 980.0 1.682 1.682 1.682 -0.000 -0.000 0.000 3/21504 990.0 1.665 1.665 1.665 -0.000 -0.000 0.000 3/21504 1000.0 1.648 1.648 1.648 -0.000 -0.000 0.000 3/21504 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:28:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|