----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:21:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.119767019999999 5.119767019999999 b 5.119767019999999 0.000000000000000 5.119767019999999 c 5.119767019999999 5.119767019999999 0.000000000000000 Atomic positions (fractional): *1 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 2 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 *3 La 0.12500000000000 0.12500000000000 0.62500000000000 138.905 4 La 0.12500000000000 0.62500000000000 0.12500000000000 138.905 5 La 0.12500000000000 0.12500000000000 0.12500000000000 138.905 6 La 0.62500000000000 0.12500000000000 0.12500000000000 138.905 *7 O 0.33222052912305 0.88925982362565 0.88925982362565 15.999 8 O 0.88925982362565 0.88925982362565 0.88925982362565 15.999 9 O 0.88925982362565 0.33222052912305 0.88925982362565 15.999 10 O 0.36074017637435 0.36074017637435 0.91777947087695 15.999 11 O 0.88925982362565 0.88925982362565 0.33222052912305 15.999 12 O 0.36074017637435 0.91777947087695 0.36074017637435 15.999 13 O 0.36074017637435 0.36074017637435 0.36074017637435 15.999 14 O 0.91777947087695 0.36074017637435 0.36074017637435 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.239534039999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.239534039999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.239534039999999 Atomic positions (fractional): *1 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 1 2 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 2 3 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 1 4 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 2 5 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 1 6 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 2 7 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 1 8 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 2 *9 La 0.37500000000000 0.87500000000000 0.62500000000000 138.905 > 3 10 La 0.37500000000000 0.62500000000000 0.87500000000000 138.905 > 4 11 La 0.12500000000000 0.62500000000000 0.62500000000000 138.905 > 5 12 La 0.12500000000000 0.87500000000000 0.87500000000000 138.905 > 6 13 La 0.37500000000000 0.37500000000000 0.12500000000000 138.905 > 3 14 La 0.37500000000000 0.12500000000000 0.37500000000000 138.905 > 4 15 La 0.12500000000000 0.12500000000000 0.12500000000000 138.905 > 5 16 La 0.12500000000000 0.37500000000000 0.37500000000000 138.905 > 6 17 La 0.87500000000000 0.87500000000000 0.12500000000000 138.905 > 3 18 La 0.87500000000000 0.62500000000000 0.37500000000000 138.905 > 4 19 La 0.62500000000000 0.62500000000000 0.12500000000000 138.905 > 5 20 La 0.62500000000000 0.87500000000000 0.37500000000000 138.905 > 6 21 La 0.87500000000000 0.37500000000000 0.62500000000000 138.905 > 3 22 La 0.87500000000000 0.12500000000000 0.87500000000000 138.905 > 4 23 La 0.62500000000000 0.12500000000000 0.62500000000000 138.905 > 5 24 La 0.62500000000000 0.37500000000000 0.87500000000000 138.905 > 6 *25 O 0.38925982362565 0.11074017637435 0.61074017637435 15.999 > 7 26 O 0.38925982362565 0.38925982362565 0.88925982362565 15.999 > 8 27 O 0.11074017637435 0.38925982362565 0.61074017637435 15.999 > 9 28 O 0.63925982362565 0.13925982362565 0.86074017637435 15.999 > 10 29 O 0.11074017637435 0.11074017637435 0.88925982362565 15.999 > 11 30 O 0.13925982362565 0.86074017637435 0.63925982362565 15.999 > 12 31 O 0.36074017637435 0.86074017637435 0.86074017637435 15.999 > 13 32 O 0.86074017637435 0.13925982362565 0.63925982362565 15.999 > 14 33 O 0.38925982362565 0.61074017637435 0.11074017637435 15.999 > 7 34 O 0.38925982362565 0.88925982362565 0.38925982362565 15.999 > 8 35 O 0.11074017637435 0.88925982362565 0.11074017637435 15.999 > 9 36 O 0.63925982362565 0.63925982362565 0.36074017637435 15.999 > 10 37 O 0.11074017637435 0.61074017637435 0.38925982362565 15.999 > 11 38 O 0.13925982362565 0.36074017637435 0.13925982362565 15.999 > 12 39 O 0.36074017637435 0.36074017637435 0.36074017637435 15.999 > 13 40 O 0.86074017637435 0.63925982362565 0.13925982362565 15.999 > 14 41 O 0.88925982362565 0.11074017637435 0.11074017637435 15.999 > 7 42 O 0.88925982362565 0.38925982362565 0.38925982362565 15.999 > 8 43 O 0.61074017637435 0.38925982362565 0.11074017637435 15.999 > 9 44 O 0.13925982362565 0.13925982362565 0.36074017637435 15.999 > 10 45 O 0.61074017637435 0.11074017637435 0.38925982362565 15.999 > 11 46 O 0.63925982362565 0.86074017637435 0.13925982362565 15.999 > 12 47 O 0.86074017637435 0.86074017637435 0.36074017637435 15.999 > 13 48 O 0.36074017637435 0.13925982362565 0.13925982362565 15.999 > 14 49 O 0.88925982362565 0.61074017637435 0.61074017637435 15.999 > 7 50 O 0.88925982362565 0.88925982362565 0.88925982362565 15.999 > 8 51 O 0.61074017637435 0.88925982362565 0.61074017637435 15.999 > 9 52 O 0.13925982362565 0.63925982362565 0.86074017637435 15.999 > 10 53 O 0.61074017637435 0.61074017637435 0.88925982362565 15.999 > 11 54 O 0.63925982362565 0.36074017637435 0.63925982362565 15.999 > 12 55 O 0.86074017637435 0.36074017637435 0.86074017637435 15.999 > 13 56 O 0.36074017637435 0.63925982362565 0.63925982362565 15.999 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.239534039999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.239534039999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.239534039999999 Atomic positions (fractional): *1 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 1 2 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 2 3 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 1 4 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 2 5 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 1 6 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 2 7 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 1 8 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 2 *9 La 0.37500000000000 0.87500000000000 0.62500000000000 138.905 > 3 10 La 0.37500000000000 0.62500000000000 0.87500000000000 138.905 > 4 11 La 0.12500000000000 0.62500000000000 0.62500000000000 138.905 > 5 12 La 0.12500000000000 0.87500000000000 0.87500000000000 138.905 > 6 13 La 0.37500000000000 0.37500000000000 0.12500000000000 138.905 > 3 14 La 0.37500000000000 0.12500000000000 0.37500000000000 138.905 > 4 15 La 0.12500000000000 0.12500000000000 0.12500000000000 138.905 > 5 16 La 0.12500000000000 0.37500000000000 0.37500000000000 138.905 > 6 17 La 0.87500000000000 0.87500000000000 0.12500000000000 138.905 > 3 18 La 0.87500000000000 0.62500000000000 0.37500000000000 138.905 > 4 19 La 0.62500000000000 0.62500000000000 0.12500000000000 138.905 > 5 20 La 0.62500000000000 0.87500000000000 0.37500000000000 138.905 > 6 21 La 0.87500000000000 0.37500000000000 0.62500000000000 138.905 > 3 22 La 0.87500000000000 0.12500000000000 0.87500000000000 138.905 > 4 23 La 0.62500000000000 0.12500000000000 0.62500000000000 138.905 > 5 24 La 0.62500000000000 0.37500000000000 0.87500000000000 138.905 > 6 *25 O 0.38925982362565 0.11074017637435 0.61074017637435 15.999 > 7 26 O 0.38925982362565 0.38925982362565 0.88925982362565 15.999 > 8 27 O 0.11074017637435 0.38925982362565 0.61074017637435 15.999 > 9 28 O 0.63925982362565 0.13925982362565 0.86074017637435 15.999 > 10 29 O 0.11074017637435 0.11074017637435 0.88925982362565 15.999 > 11 30 O 0.13925982362565 0.86074017637435 0.63925982362565 15.999 > 12 31 O 0.36074017637435 0.86074017637435 0.86074017637435 15.999 > 13 32 O 0.86074017637435 0.13925982362565 0.63925982362565 15.999 > 14 33 O 0.38925982362565 0.61074017637435 0.11074017637435 15.999 > 7 34 O 0.38925982362565 0.88925982362565 0.38925982362565 15.999 > 8 35 O 0.11074017637435 0.88925982362565 0.11074017637435 15.999 > 9 36 O 0.63925982362565 0.63925982362565 0.36074017637435 15.999 > 10 37 O 0.11074017637435 0.61074017637435 0.38925982362565 15.999 > 11 38 O 0.13925982362565 0.36074017637435 0.13925982362565 15.999 > 12 39 O 0.36074017637435 0.36074017637435 0.36074017637435 15.999 > 13 40 O 0.86074017637435 0.63925982362565 0.13925982362565 15.999 > 14 41 O 0.88925982362565 0.11074017637435 0.11074017637435 15.999 > 7 42 O 0.88925982362565 0.38925982362565 0.38925982362565 15.999 > 8 43 O 0.61074017637435 0.38925982362565 0.11074017637435 15.999 > 9 44 O 0.13925982362565 0.13925982362565 0.36074017637435 15.999 > 10 45 O 0.61074017637435 0.11074017637435 0.38925982362565 15.999 > 11 46 O 0.63925982362565 0.86074017637435 0.13925982362565 15.999 > 12 47 O 0.86074017637435 0.86074017637435 0.36074017637435 15.999 > 13 48 O 0.36074017637435 0.13925982362565 0.13925982362565 15.999 > 14 49 O 0.88925982362565 0.61074017637435 0.61074017637435 15.999 > 7 50 O 0.88925982362565 0.88925982362565 0.88925982362565 15.999 > 8 51 O 0.61074017637435 0.88925982362565 0.61074017637435 15.999 > 9 52 O 0.13925982362565 0.63925982362565 0.86074017637435 15.999 > 10 53 O 0.61074017637435 0.61074017637435 0.88925982362565 15.999 > 11 54 O 0.63925982362565 0.36074017637435 0.63925982362565 15.999 > 12 55 O 0.86074017637435 0.36074017637435 0.86074017637435 15.999 > 13 56 O 0.36074017637435 0.63925982362565 0.63925982362565 15.999 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8989683 0.0000000 0.0000000 0.0000000 3.8989683 0.0000000 0.0000000 0.0000000 3.8989683 -------------------------- Born effective charges -------------------------- 1 Sr 2.5109884 0.0000000 0.0000000 0.0000000 2.5109884 0.0000000 0.0000000 0.0000000 2.5109884 2 Sr 2.5109884 0.0000000 0.0000000 0.0000000 2.5109884 0.0000000 0.0000000 0.0000000 2.5109884 3 La 3.7957352 0.6886261 -0.6886261 0.6886261 3.7957352 -0.6886261 -0.6886261 -0.6886261 3.7957352 4 La 3.7957352 -0.6886261 0.6886261 -0.6886261 3.7957352 -0.6886261 0.6886261 -0.6886261 3.7957352 5 La 3.7957352 0.6886261 0.6886261 0.6886261 3.7957352 0.6886261 0.6886261 0.6886261 3.7957352 6 La 3.7957352 -0.6886261 -0.6886261 -0.6886261 3.7957352 0.6886261 -0.6886261 0.6886261 3.7957352 7 O -2.5256147 -0.0727916 -0.0727916 -0.0727916 -2.5256147 0.0727916 -0.0727916 0.0727916 -2.5256147 8 O -2.5256147 0.0727916 0.0727916 0.0727916 -2.5256147 0.0727916 0.0727916 0.0727916 -2.5256147 9 O -2.5256147 -0.0727916 0.0727916 -0.0727916 -2.5256147 -0.0727916 0.0727916 -0.0727916 -2.5256147 10 O -2.5256147 0.0727916 -0.0727916 0.0727916 -2.5256147 -0.0727916 -0.0727916 -0.0727916 -2.5256147 11 O -2.5256147 0.0727916 -0.0727916 0.0727916 -2.5256147 -0.0727916 -0.0727916 -0.0727916 -2.5256147 12 O -2.5256147 -0.0727916 0.0727916 -0.0727916 -2.5256147 -0.0727916 0.0727916 -0.0727916 -2.5256147 13 O -2.5256147 0.0727916 0.0727916 0.0727916 -2.5256147 0.0727916 0.0727916 0.0727916 -2.5256147 14 O -2.5256147 -0.0727916 -0.0727916 -0.0727916 -2.5256147 0.0727916 -0.0727916 0.0727916 -2.5256147 ---------------------------------------------------------------------------- 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: 0.016 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 (yy) 0.00000000 (yy) Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:21:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:21:21]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.119767019999999 5.119767019999999 b 5.119767019999999 0.000000000000000 5.119767019999999 c 5.119767019999999 5.119767019999999 0.000000000000000 Atomic positions (fractional): 1 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 2 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 3 La 0.12500000000000 0.12500000000000 0.62500000000000 138.905 4 La 0.12500000000000 0.62500000000000 0.12500000000000 138.905 5 La 0.12500000000000 0.12500000000000 0.12500000000000 138.905 6 La 0.62500000000000 0.12500000000000 0.12500000000000 138.905 7 O 0.33222052912305 0.88925982362565 0.88925982362565 15.999 8 O 0.88925982362565 0.88925982362565 0.88925982362565 15.999 9 O 0.88925982362565 0.33222052912305 0.88925982362565 15.999 10 O 0.36074017637435 0.36074017637435 0.91777947087695 15.999 11 O 0.88925982362565 0.88925982362565 0.33222052912305 15.999 12 O 0.36074017637435 0.91777947087695 0.36074017637435 15.999 13 O 0.36074017637435 0.36074017637435 0.36074017637435 15.999 14 O 0.91777947087695 0.36074017637435 0.36074017637435 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.239534039999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.239534039999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.239534039999999 Atomic positions (fractional): 1 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 1 2 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 2 3 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 1 4 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 2 5 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 1 6 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 2 7 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 1 8 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 2 9 La 0.37500000000000 0.87500000000000 0.62500000000000 138.905 > 9 10 La 0.37500000000000 0.62500000000000 0.87500000000000 138.905 > 10 11 La 0.12500000000000 0.62500000000000 0.62500000000000 138.905 > 11 12 La 0.12500000000000 0.87500000000000 0.87500000000000 138.905 > 12 13 La 0.37500000000000 0.37500000000000 0.12500000000000 138.905 > 9 14 La 0.37500000000000 0.12500000000000 0.37500000000000 138.905 > 10 15 La 0.12500000000000 0.12500000000000 0.12500000000000 138.905 > 11 16 La 0.12500000000000 0.37500000000000 0.37500000000000 138.905 > 12 17 La 0.87500000000000 0.87500000000000 0.12500000000000 138.905 > 9 18 La 0.87500000000000 0.62500000000000 0.37500000000000 138.905 > 10 19 La 0.62500000000000 0.62500000000000 0.12500000000000 138.905 > 11 20 La 0.62500000000000 0.87500000000000 0.37500000000000 138.905 > 12 21 La 0.87500000000000 0.37500000000000 0.62500000000000 138.905 > 9 22 La 0.87500000000000 0.12500000000000 0.87500000000000 138.905 > 10 23 La 0.62500000000000 0.12500000000000 0.62500000000000 138.905 > 11 24 La 0.62500000000000 0.37500000000000 0.87500000000000 138.905 > 12 25 O 0.38925982362565 0.11074017637435 0.61074017637435 15.999 > 25 26 O 0.38925982362565 0.38925982362565 0.88925982362565 15.999 > 26 27 O 0.11074017637435 0.38925982362565 0.61074017637435 15.999 > 27 28 O 0.63925982362565 0.13925982362565 0.86074017637435 15.999 > 28 29 O 0.11074017637435 0.11074017637435 0.88925982362565 15.999 > 29 30 O 0.13925982362565 0.86074017637435 0.63925982362565 15.999 > 30 31 O 0.36074017637435 0.86074017637435 0.86074017637435 15.999 > 31 32 O 0.86074017637435 0.13925982362565 0.63925982362565 15.999 > 32 33 O 0.38925982362565 0.61074017637435 0.11074017637435 15.999 > 25 34 O 0.38925982362565 0.88925982362565 0.38925982362565 15.999 > 26 35 O 0.11074017637435 0.88925982362565 0.11074017637435 15.999 > 27 36 O 0.63925982362565 0.63925982362565 0.36074017637435 15.999 > 28 37 O 0.11074017637435 0.61074017637435 0.38925982362565 15.999 > 29 38 O 0.13925982362565 0.36074017637435 0.13925982362565 15.999 > 30 39 O 0.36074017637435 0.36074017637435 0.36074017637435 15.999 > 31 40 O 0.86074017637435 0.63925982362565 0.13925982362565 15.999 > 32 41 O 0.88925982362565 0.11074017637435 0.11074017637435 15.999 > 25 42 O 0.88925982362565 0.38925982362565 0.38925982362565 15.999 > 26 43 O 0.61074017637435 0.38925982362565 0.11074017637435 15.999 > 27 44 O 0.13925982362565 0.13925982362565 0.36074017637435 15.999 > 28 45 O 0.61074017637435 0.11074017637435 0.38925982362565 15.999 > 29 46 O 0.63925982362565 0.86074017637435 0.13925982362565 15.999 > 30 47 O 0.86074017637435 0.86074017637435 0.36074017637435 15.999 > 31 48 O 0.36074017637435 0.13925982362565 0.13925982362565 15.999 > 32 49 O 0.88925982362565 0.61074017637435 0.61074017637435 15.999 > 25 50 O 0.88925982362565 0.88925982362565 0.88925982362565 15.999 > 26 51 O 0.61074017637435 0.88925982362565 0.61074017637435 15.999 > 27 52 O 0.13925982362565 0.63925982362565 0.86074017637435 15.999 > 28 53 O 0.61074017637435 0.61074017637435 0.88925982362565 15.999 > 29 54 O 0.63925982362565 0.36074017637435 0.63925982362565 15.999 > 30 55 O 0.86074017637435 0.36074017637435 0.86074017637435 15.999 > 31 56 O 0.36074017637435 0.63925982362565 0.63925982362565 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8989683 0.0000000 0.0000000 0.0000000 3.8989683 0.0000000 0.0000000 0.0000000 3.8989683 -------------------------- Born effective charges -------------------------- 1 Sr 2.5109884 0.0000000 0.0000000 0.0000000 2.5109884 0.0000000 0.0000000 0.0000000 2.5109884 2 Sr 2.5109884 0.0000000 0.0000000 0.0000000 2.5109884 0.0000000 0.0000000 0.0000000 2.5109884 3 La 3.7957352 0.6886261 -0.6886261 0.6886261 3.7957352 -0.6886261 -0.6886261 -0.6886261 3.7957352 4 La 3.7957352 -0.6886261 0.6886261 -0.6886261 3.7957352 -0.6886261 0.6886261 -0.6886261 3.7957352 5 La 3.7957352 0.6886261 0.6886261 0.6886261 3.7957352 0.6886261 0.6886261 0.6886261 3.7957352 6 La 3.7957352 -0.6886261 -0.6886261 -0.6886261 3.7957352 0.6886261 -0.6886261 0.6886261 3.7957352 7 O -2.5256147 -0.0727916 -0.0727916 -0.0727916 -2.5256147 0.0727916 -0.0727916 0.0727916 -2.5256147 8 O -2.5256147 0.0727916 0.0727916 0.0727916 -2.5256147 0.0727916 0.0727916 0.0727916 -2.5256147 9 O -2.5256147 -0.0727916 0.0727916 -0.0727916 -2.5256147 -0.0727916 0.0727916 -0.0727916 -2.5256147 10 O -2.5256147 0.0727916 -0.0727916 0.0727916 -2.5256147 -0.0727916 -0.0727916 -0.0727916 -2.5256147 11 O -2.5256147 0.0727916 -0.0727916 0.0727916 -2.5256147 -0.0727916 -0.0727916 -0.0727916 -2.5256147 12 O -2.5256147 -0.0727916 0.0727916 -0.0727916 -2.5256147 -0.0727916 0.0727916 -0.0727916 -2.5256147 13 O -2.5256147 0.0727916 0.0727916 0.0727916 -2.5256147 0.0727916 0.0727916 0.0727916 -2.5256147 14 O -2.5256147 -0.0727916 -0.0727916 -0.0727916 -2.5256147 0.0727916 -0.0727916 0.0727916 -2.5256147 ---------------------------------------------------------------------------- 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000003 (yxz) -0.00000003 (yxz) -0.00000003 (yzx) 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 23:21:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:21:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.119767019999999 5.119767019999999 b 5.119767019999999 0.000000000000000 5.119767019999999 c 5.119767019999999 5.119767019999999 0.000000000000000 Atomic positions (fractional): 1 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 2 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 3 La 0.12500000000000 0.12500000000000 0.62500000000000 138.905 4 La 0.12500000000000 0.62500000000000 0.12500000000000 138.905 5 La 0.12500000000000 0.12500000000000 0.12500000000000 138.905 6 La 0.62500000000000 0.12500000000000 0.12500000000000 138.905 7 O 0.33222052912305 0.88925982362565 0.88925982362565 15.999 8 O 0.88925982362565 0.88925982362565 0.88925982362565 15.999 9 O 0.88925982362565 0.33222052912305 0.88925982362565 15.999 10 O 0.36074017637435 0.36074017637435 0.91777947087695 15.999 11 O 0.88925982362565 0.88925982362565 0.33222052912305 15.999 12 O 0.36074017637435 0.91777947087695 0.36074017637435 15.999 13 O 0.36074017637435 0.36074017637435 0.36074017637435 15.999 14 O 0.91777947087695 0.36074017637435 0.36074017637435 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.239534039999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.239534039999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.239534039999999 Atomic positions (fractional): 1 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 1 2 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 2 3 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 1 4 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 2 5 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 1 6 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 2 7 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 1 8 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 2 9 La 0.37500000000000 0.87500000000000 0.62500000000000 138.905 > 9 10 La 0.37500000000000 0.62500000000000 0.87500000000000 138.905 > 10 11 La 0.12500000000000 0.62500000000000 0.62500000000000 138.905 > 11 12 La 0.12500000000000 0.87500000000000 0.87500000000000 138.905 > 12 13 La 0.37500000000000 0.37500000000000 0.12500000000000 138.905 > 9 14 La 0.37500000000000 0.12500000000000 0.37500000000000 138.905 > 10 15 La 0.12500000000000 0.12500000000000 0.12500000000000 138.905 > 11 16 La 0.12500000000000 0.37500000000000 0.37500000000000 138.905 > 12 17 La 0.87500000000000 0.87500000000000 0.12500000000000 138.905 > 9 18 La 0.87500000000000 0.62500000000000 0.37500000000000 138.905 > 10 19 La 0.62500000000000 0.62500000000000 0.12500000000000 138.905 > 11 20 La 0.62500000000000 0.87500000000000 0.37500000000000 138.905 > 12 21 La 0.87500000000000 0.37500000000000 0.62500000000000 138.905 > 9 22 La 0.87500000000000 0.12500000000000 0.87500000000000 138.905 > 10 23 La 0.62500000000000 0.12500000000000 0.62500000000000 138.905 > 11 24 La 0.62500000000000 0.37500000000000 0.87500000000000 138.905 > 12 25 O 0.38925982362565 0.11074017637435 0.61074017637435 15.999 > 25 26 O 0.38925982362565 0.38925982362565 0.88925982362565 15.999 > 26 27 O 0.11074017637435 0.38925982362565 0.61074017637435 15.999 > 27 28 O 0.63925982362565 0.13925982362565 0.86074017637435 15.999 > 28 29 O 0.11074017637435 0.11074017637435 0.88925982362565 15.999 > 29 30 O 0.13925982362565 0.86074017637435 0.63925982362565 15.999 > 30 31 O 0.36074017637435 0.86074017637435 0.86074017637435 15.999 > 31 32 O 0.86074017637435 0.13925982362565 0.63925982362565 15.999 > 32 33 O 0.38925982362565 0.61074017637435 0.11074017637435 15.999 > 25 34 O 0.38925982362565 0.88925982362565 0.38925982362565 15.999 > 26 35 O 0.11074017637435 0.88925982362565 0.11074017637435 15.999 > 27 36 O 0.63925982362565 0.63925982362565 0.36074017637435 15.999 > 28 37 O 0.11074017637435 0.61074017637435 0.38925982362565 15.999 > 29 38 O 0.13925982362565 0.36074017637435 0.13925982362565 15.999 > 30 39 O 0.36074017637435 0.36074017637435 0.36074017637435 15.999 > 31 40 O 0.86074017637435 0.63925982362565 0.13925982362565 15.999 > 32 41 O 0.88925982362565 0.11074017637435 0.11074017637435 15.999 > 25 42 O 0.88925982362565 0.38925982362565 0.38925982362565 15.999 > 26 43 O 0.61074017637435 0.38925982362565 0.11074017637435 15.999 > 27 44 O 0.13925982362565 0.13925982362565 0.36074017637435 15.999 > 28 45 O 0.61074017637435 0.11074017637435 0.38925982362565 15.999 > 29 46 O 0.63925982362565 0.86074017637435 0.13925982362565 15.999 > 30 47 O 0.86074017637435 0.86074017637435 0.36074017637435 15.999 > 31 48 O 0.36074017637435 0.13925982362565 0.13925982362565 15.999 > 32 49 O 0.88925982362565 0.61074017637435 0.61074017637435 15.999 > 25 50 O 0.88925982362565 0.88925982362565 0.88925982362565 15.999 > 26 51 O 0.61074017637435 0.88925982362565 0.61074017637435 15.999 > 27 52 O 0.13925982362565 0.63925982362565 0.86074017637435 15.999 > 28 53 O 0.61074017637435 0.61074017637435 0.88925982362565 15.999 > 29 54 O 0.63925982362565 0.36074017637435 0.63925982362565 15.999 > 30 55 O 0.86074017637435 0.36074017637435 0.86074017637435 15.999 > 31 56 O 0.36074017637435 0.63925982362565 0.63925982362565 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.8989683 0.0000000 0.0000000 0.0000000 3.8989683 0.0000000 0.0000000 0.0000000 3.8989683 -------------------------- Born effective charges -------------------------- 1 Sr 2.5109884 0.0000000 0.0000000 0.0000000 2.5109884 0.0000000 0.0000000 0.0000000 2.5109884 2 Sr 2.5109884 0.0000000 0.0000000 0.0000000 2.5109884 0.0000000 0.0000000 0.0000000 2.5109884 3 La 3.7957352 0.6886261 -0.6886261 0.6886261 3.7957352 -0.6886261 -0.6886261 -0.6886261 3.7957352 4 La 3.7957352 -0.6886261 0.6886261 -0.6886261 3.7957352 -0.6886261 0.6886261 -0.6886261 3.7957352 5 La 3.7957352 0.6886261 0.6886261 0.6886261 3.7957352 0.6886261 0.6886261 0.6886261 3.7957352 6 La 3.7957352 -0.6886261 -0.6886261 -0.6886261 3.7957352 0.6886261 -0.6886261 0.6886261 3.7957352 7 O -2.5256147 -0.0727916 -0.0727916 -0.0727916 -2.5256147 0.0727916 -0.0727916 0.0727916 -2.5256147 8 O -2.5256147 0.0727916 0.0727916 0.0727916 -2.5256147 0.0727916 0.0727916 0.0727916 -2.5256147 9 O -2.5256147 -0.0727916 0.0727916 -0.0727916 -2.5256147 -0.0727916 0.0727916 -0.0727916 -2.5256147 10 O -2.5256147 0.0727916 -0.0727916 0.0727916 -2.5256147 -0.0727916 -0.0727916 -0.0727916 -2.5256147 11 O -2.5256147 0.0727916 -0.0727916 0.0727916 -2.5256147 -0.0727916 -0.0727916 -0.0727916 -2.5256147 12 O -2.5256147 -0.0727916 0.0727916 -0.0727916 -2.5256147 -0.0727916 0.0727916 -0.0727916 -2.5256147 13 O -2.5256147 0.0727916 0.0727916 0.0727916 -2.5256147 0.0727916 0.0727916 0.0727916 -2.5256147 14 O -2.5256147 -0.0727916 -0.0727916 -0.0727916 -2.5256147 0.0727916 -0.0727916 0.0727916 -2.5256147 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (yxz) -0.00000003 (yxz) -0.00000003 (yzx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.64, Number of G-points: 307, Lambda: 0.13 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: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 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 1.843 ( 0.000 0.000 0.000) 0.000 1.843 ( -0.000 0.000 0.000) 0.000 1.843 ( 0.000 0.000 0.000) 0.000 3.484 ( 0.000 0.000 0.000) 0.000 3.484 ( -0.000 0.000 0.000) 0.000 3.484 ( 0.000 0.000 -0.000) 0.000 3.926 ( 0.000 0.000 0.000) 0.000 3.926 ( -0.000 -0.000 0.000) 0.000 3.926 ( 0.000 -0.000 0.000) 0.000 4.086 ( 0.000 0.000 -0.000) 0.000 4.086 ( 0.000 0.000 0.000) 0.000 5.759 ( 0.000 0.000 0.000) 0.000 5.759 ( 0.000 -0.000 0.000) 0.000 5.759 ( 0.000 0.000 0.000) 0.000 6.287 ( -0.000 0.000 0.000) 0.000 6.287 ( -0.000 0.000 0.000) 0.000 6.287 ( -0.000 -0.000 0.000) 0.000 7.254 ( 0.000 -0.000 0.000) 0.000 7.254 ( -0.000 -0.000 -0.000) 0.000 7.254 ( 0.000 0.000 -0.000) 0.000 7.829 ( -0.000 -0.000 0.000) 0.000 8.282 ( 0.000 0.000 0.000) 0.000 8.282 ( 0.000 0.000 0.000) 0.000 8.327 ( 0.000 -0.000 -0.000) 0.000 8.327 ( -0.000 0.000 -0.000) 0.000 8.327 ( -0.000 0.000 -0.000) 0.000 8.992 ( 0.000 -0.000 -0.000) 0.000 8.992 ( 0.000 0.000 0.000) 0.000 9.720 ( 0.000 0.000 0.000) 0.000 9.720 ( 0.000 -0.000 -0.000) 0.000 9.720 ( 0.000 -0.000 0.000) 0.000 9.813 ( 0.000 0.000 -0.000) 0.000 9.813 ( 0.000 -0.000 -0.000) 0.000 9.813 ( 0.000 0.000 0.000) 0.000 11.941 ( -0.000 0.000 0.000) 0.000 13.771 ( 0.000 0.000 0.000) 0.000 13.771 ( 0.000 0.000 0.000) 0.000 13.771 ( -0.000 0.000 0.000) 0.000 14.407 ( 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: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( -13.260 13.260 13.260) 22.966 0.513 ( -13.260 13.260 13.260) 22.966 1.132 ( -30.515 30.515 30.515) 52.853 1.851 ( -0.389 0.389 0.389) 0.674 1.976 ( -6.479 6.479 6.479) 11.222 1.976 ( -6.479 6.479 6.479) 11.222 3.502 ( -0.678 0.678 0.678) 1.174 3.502 ( -0.678 0.678 0.678) 1.174 3.631 ( -6.021 6.021 6.021) 10.428 3.634 ( 9.460 -9.460 -9.460) 16.386 3.634 ( 9.460 -9.460 -9.460) 16.386 3.847 ( 3.871 -3.871 -3.871) 6.705 4.309 ( -6.255 6.255 6.255) 10.834 4.309 ( -6.255 6.255 6.255) 10.834 5.720 ( 2.389 -2.389 -2.389) 4.137 5.723 ( 2.025 -2.025 -2.025) 3.508 5.723 ( 2.025 -2.025 -2.025) 3.508 6.287 ( -0.596 0.596 0.596) 1.033 6.287 ( -0.596 0.596 0.596) 1.033 7.260 ( -0.296 0.296 0.296) 0.513 7.329 ( -4.029 4.029 4.029) 6.978 7.329 ( -4.029 4.029 4.029) 6.978 7.723 ( 5.671 -5.671 -5.671) 9.823 8.269 ( 2.605 -2.605 -2.605) 4.512 8.269 ( 2.605 -2.605 -2.605) 4.512 8.356 ( -1.508 1.508 1.508) 2.612 8.365 ( -3.323 3.323 3.323) 5.755 8.365 ( -3.323 3.323 3.323) 5.755 8.751 ( -5.577 5.577 5.577) 9.660 8.949 ( 2.211 -2.211 -2.211) 3.829 8.949 ( 2.211 -2.211 -2.211) 3.829 9.738 ( -0.893 0.893 0.893) 1.547 9.753 ( -1.677 1.677 1.677) 2.905 9.753 ( -1.677 1.677 1.677) 2.905 9.813 ( -0.049 0.049 0.049) 0.084 9.813 ( -0.049 0.049 0.049) 0.084 11.971 ( -1.683 1.683 1.683) 2.914 13.752 ( 1.026 -1.026 -1.026) 1.777 13.752 ( 1.026 -1.026 -1.026) 1.777 13.754 ( 1.271 -1.271 -1.271) 2.202 14.338 ( 3.198 -3.198 -3.198) 5.540 14.843 ( 0.703 -0.703 -0.703) 1.218 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( -11.116 11.116 11.116) 19.253 0.959 ( -11.116 11.116 11.116) 19.253 1.868 ( -0.507 0.507 0.507) 0.879 2.214 ( -28.102 28.102 28.102) 48.673 2.223 ( -5.398 5.398 5.398) 9.350 2.223 ( -5.398 5.398 5.398) 9.350 3.254 ( 8.906 -8.906 -8.906) 15.425 3.254 ( 8.906 -8.906 -8.906) 15.425 3.620 ( -4.419 4.419 4.419) 7.654 3.620 ( -4.419 4.419 4.419) 7.654 3.640 ( 5.172 -5.172 -5.172) 8.957 3.946 ( -8.868 8.868 8.868) 15.360 4.472 ( -2.471 2.471 2.471) 4.280 4.472 ( -2.471 2.471 2.471) 4.280 5.559 ( 6.741 -6.741 -6.741) 11.676 5.611 ( 3.946 -3.946 -3.946) 6.835 5.611 ( 3.946 -3.946 -3.946) 6.835 6.392 ( -5.849 5.849 5.849) 10.130 6.392 ( -5.849 5.849 5.849) 10.130 7.275 ( -0.481 0.481 0.481) 0.833 7.444 ( 8.862 -8.862 -8.862) 15.349 7.535 ( -6.754 6.754 6.754) 11.698 7.535 ( -6.754 6.754 6.754) 11.698 8.102 ( 6.495 -6.495 -6.495) 11.250 8.102 ( 6.495 -6.495 -6.495) 11.250 8.426 ( -2.069 2.069 2.069) 3.584 8.490 ( -2.571 2.571 2.571) 4.452 8.490 ( -2.571 2.571 2.571) 4.452 8.849 ( 2.855 -2.855 -2.855) 4.946 8.849 ( 2.855 -2.855 -2.855) 4.946 9.029 ( -8.963 8.963 8.963) 15.524 9.775 ( -0.950 0.950 0.950) 1.645 9.814 ( -0.553 0.553 0.553) 0.958 9.814 ( -0.553 0.553 0.553) 0.958 9.837 ( -2.207 2.207 2.207) 3.822 9.837 ( -2.207 2.207 2.207) 3.822 12.065 ( -3.420 3.420 3.420) 5.924 13.634 ( 5.739 -5.739 -5.739) 9.940 13.701 ( 1.603 -1.603 -1.603) 2.777 13.701 ( 1.603 -1.603 -1.603) 2.777 14.237 ( 1.520 -1.520 -1.520) 2.632 14.800 ( 1.593 -1.593 -1.593) 2.759 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( -9.179 9.179 9.179) 15.898 1.333 ( -9.179 9.179 9.179) 15.898 1.884 ( -0.330 0.330 0.330) 0.571 2.267 ( 3.234 -3.234 -3.234) 5.602 2.267 ( 3.234 -3.234 -3.234) 5.602 3.026 ( 3.086 -3.086 -3.086) 5.345 3.026 ( 3.086 -3.086 -3.086) 5.345 3.073 ( -13.731 13.731 13.731) 23.783 3.573 ( -6.688 6.688 6.688) 11.585 3.844 ( -7.176 7.176 7.176) 12.429 3.844 ( -7.176 7.176 7.176) 12.429 4.226 ( -4.603 4.603 4.603) 7.972 4.484 ( 1.752 -1.752 -1.752) 3.035 4.484 ( 1.752 -1.752 -1.752) 3.035 5.228 ( 10.525 -10.525 -10.525) 18.229 5.461 ( 3.646 -3.646 -3.646) 6.314 5.461 ( 3.646 -3.646 -3.646) 6.314 6.725 ( -11.899 11.899 11.899) 20.609 6.725 ( -11.899 11.899 11.899) 20.609 7.139 ( 6.841 -6.841 -6.841) 11.849 7.292 ( -0.378 0.378 0.378) 0.655 7.662 ( 6.400 -6.400 -6.400) 11.085 7.662 ( 6.400 -6.400 -6.400) 11.085 7.918 ( -2.444 2.444 2.444) 4.232 7.918 ( -2.444 2.444 2.444) 4.232 8.493 ( -1.424 1.424 1.424) 2.467 8.503 ( 2.041 -2.041 -2.041) 3.535 8.503 ( 2.041 -2.041 -2.041) 3.535 8.773 ( 1.000 -1.000 -1.000) 1.733 8.773 ( 1.000 -1.000 -1.000) 1.733 9.347 ( -7.470 7.470 7.470) 12.939 9.795 ( -0.023 0.023 0.023) 0.040 9.830 ( -0.386 0.386 0.386) 0.669 9.830 ( -0.386 0.386 0.386) 0.669 9.920 ( -1.924 1.924 1.924) 3.333 9.920 ( -1.924 1.924 1.924) 3.333 12.212 ( -4.238 4.238 4.238) 7.340 13.367 ( 7.587 -7.587 -7.587) 13.141 13.646 ( 1.250 -1.250 -1.250) 2.166 13.646 ( 1.250 -1.250 -1.250) 2.166 14.231 ( -0.654 0.654 0.654) 1.133 14.737 ( 1.588 -1.588 -1.588) 2.751 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( -0.000 0.000 0.000) 0.000 1.546 ( -0.000 0.000 0.000) 0.000 1.890 ( -0.000 0.000 0.000) 0.000 2.142 ( -0.000 0.000 0.000) 0.000 2.142 ( -0.000 0.000 0.000) 0.000 2.983 ( -0.000 0.000 0.000) 0.000 2.983 ( -0.000 0.000 0.000) 0.000 3.199 ( -0.000 0.000 0.000) 0.000 4.026 ( -0.000 0.000 0.000) 0.000 4.026 ( -0.000 0.000 0.000) 0.000 4.065 ( 0.000 -0.000 -0.000) 0.000 4.133 ( -0.000 0.000 0.000) 0.000 4.411 ( -0.000 0.000 0.000) 0.000 4.411 ( -0.000 0.000 0.000) 0.000 4.976 ( -0.000 0.000 0.000) 0.000 5.388 ( -0.000 0.000 0.000) 0.000 5.388 ( -0.000 0.000 0.000) 0.000 7.004 ( -0.000 0.000 0.000) 0.000 7.151 ( 0.000 -0.000 -0.000) 0.000 7.151 ( 0.000 -0.000 -0.000) 0.000 7.293 ( -0.000 0.000 0.000) 0.000 7.293 ( -0.000 0.000 0.000) 0.000 7.299 ( -0.000 0.000 0.000) 0.000 8.048 ( -0.000 0.000 0.000) 0.000 8.048 ( -0.000 0.000 0.000) 0.000 8.424 ( -0.000 0.000 0.000) 0.000 8.424 ( -0.000 0.000 0.000) 0.000 8.520 ( -0.000 0.000 0.000) 0.000 8.760 ( -0.000 0.000 0.000) 0.000 8.760 ( -0.000 0.000 0.000) 0.000 9.502 ( -0.000 0.000 0.000) 0.000 9.787 ( -0.000 0.000 0.000) 0.000 9.838 ( -0.000 0.000 0.000) 0.000 9.838 ( -0.000 0.000 0.000) 0.000 9.959 ( -0.000 0.000 0.000) 0.000 9.959 ( -0.000 0.000 0.000) 0.000 12.311 ( -0.000 0.000 0.000) 0.000 13.199 ( -0.000 0.000 0.000) 0.000 13.621 ( -0.000 0.000 0.000) 0.000 13.621 ( -0.000 0.000 0.000) 0.000 14.249 ( -0.000 0.000 0.000) 0.000 14.704 ( 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: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 0.000 -0.000 25.461) 25.461 0.650 ( 0.000 -0.000 25.461) 25.461 1.249 ( 0.000 -0.000 50.085) 50.085 1.941 ( 0.000 -0.000 6.765) 6.765 1.941 ( 0.000 -0.000 6.765) 6.765 2.004 ( 0.000 -0.000 12.399) 12.399 3.415 ( -0.000 0.000 -22.772) 22.772 3.546 ( 0.000 -0.000 5.395) 5.395 3.546 ( 0.000 -0.000 5.395) 5.395 3.602 ( 0.000 -0.000 6.837) 6.837 3.861 ( -0.000 0.000 -5.072) 5.072 3.861 ( -0.000 0.000 -5.072) 5.072 4.034 ( -0.000 0.000 -4.254) 4.254 4.479 ( 0.000 -0.000 14.383) 14.383 5.702 ( -0.000 0.000 -4.931) 4.931 5.702 ( -0.000 0.000 -4.931) 4.931 5.724 ( -0.000 0.000 -2.605) 2.605 6.386 ( 0.000 -0.000 7.062) 7.062 6.386 ( 0.000 -0.000 7.062) 7.062 7.317 ( 0.000 -0.000 5.342) 5.342 7.317 ( 0.000 -0.000 5.342) 5.342 7.341 ( 0.000 -0.000 6.904) 6.904 7.688 ( -0.000 0.000 -11.295) 11.295 8.097 ( -0.000 0.000 -8.815) 8.815 8.269 ( -0.000 0.000 -1.033) 1.033 8.297 ( -0.000 0.000 -2.251) 2.251 8.330 ( 0.000 -0.000 0.371) 0.371 8.330 ( 0.000 -0.000 0.371) 0.371 8.911 ( -0.000 0.000 -6.373) 6.373 8.947 ( 0.000 -0.000 17.902) 17.902 8.952 ( -0.000 0.000 -3.373) 3.373 9.711 ( -0.000 0.000 -0.546) 0.546 9.711 ( -0.000 0.000 -0.546) 0.546 9.835 ( 0.000 -0.000 1.773) 1.773 9.835 ( 0.000 -0.000 1.773) 1.773 9.840 ( 0.000 -0.000 8.661) 8.661 11.987 ( 0.000 -0.000 4.321) 4.321 13.734 ( -0.000 0.000 -2.930) 2.930 13.734 ( -0.000 0.000 -2.930) 2.930 13.811 ( 0.000 -0.000 3.008) 3.008 14.306 ( -0.000 0.000 -7.955) 7.955 14.786 ( -0.000 0.000 -5.531) 5.531 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -3.288 3.288 23.944) 24.391 1.009 ( -4.526 4.526 21.171) 22.117 1.968 ( 3.260 -3.260 7.544) 8.841 2.009 ( -12.292 12.292 26.464) 31.663 2.166 ( -10.819 10.819 20.432) 25.526 2.239 ( -3.326 3.326 11.629) 12.544 3.130 ( 2.501 -2.501 -17.105) 17.467 3.523 ( 11.464 -11.464 -3.288) 16.543 3.562 ( 1.226 -1.226 4.438) 4.765 3.689 ( -0.941 0.941 8.801) 8.901 3.710 ( 4.088 -4.088 -5.299) 7.842 3.865 ( -7.747 7.747 9.386) 14.427 4.161 ( -9.345 9.345 -8.616) 15.777 4.632 ( -0.216 0.216 9.155) 9.160 5.582 ( 3.480 -3.480 -8.743) 10.033 5.606 ( 1.554 -1.554 -7.451) 7.768 5.660 ( 2.640 -2.640 -2.533) 4.512 6.405 ( 2.792 -2.792 10.038) 10.786 6.483 ( -1.003 1.003 9.066) 9.176 7.344 ( 2.398 -2.398 6.801) 7.600 7.432 ( -3.334 3.334 5.410) 7.176 7.464 ( 4.160 -4.160 -14.304) 15.466 7.534 ( -5.064 5.064 10.689) 12.866 8.129 ( -3.381 3.381 -7.825) 9.170 8.156 ( 6.338 -6.338 -4.885) 10.208 8.319 ( -4.422 4.422 -2.490) 6.732 8.367 ( -4.774 4.774 -0.237) 6.755 8.400 ( -2.948 2.948 1.402) 4.398 8.805 ( 0.932 -0.932 -8.475) 8.577 8.878 ( 1.660 -1.660 -4.596) 5.161 9.165 ( 0.162 -0.162 20.015) 20.016 9.724 ( -1.463 1.463 -0.630) 2.163 9.737 ( -2.435 2.435 -0.784) 3.532 9.833 ( 1.529 -1.529 2.079) 2.999 9.860 ( 0.110 -0.110 2.870) 2.874 9.943 ( 0.854 -0.854 9.119) 9.198 12.080 ( -1.373 1.373 7.982) 8.215 13.632 ( 3.716 -3.716 -5.985) 7.965 13.685 ( 0.481 -0.481 -3.777) 3.838 13.827 ( 2.841 -2.841 3.542) 5.356 14.197 ( -0.535 0.535 -7.792) 7.829 14.727 ( -1.503 1.503 -8.266) 8.535 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( -4.577 4.577 16.175) 17.422 1.372 ( -3.291 3.291 23.424) 23.881 1.977 ( 3.168 -3.168 6.889) 8.218 2.276 ( -2.548 2.548 1.000) 3.740 2.347 ( 3.233 -3.233 3.756) 5.918 2.913 ( -8.047 8.047 10.738) 15.647 2.962 ( -7.363 7.363 8.511) 13.449 3.205 ( 9.457 -9.457 -2.464) 13.600 3.563 ( 0.508 -0.508 1.073) 1.291 3.625 ( -3.912 3.912 0.207) 5.537 3.907 ( -3.864 3.864 10.959) 12.246 4.171 ( -6.441 6.441 7.074) 11.534 4.236 ( -6.587 6.587 -8.282) 12.465 4.690 ( 2.877 -2.877 4.707) 6.221 5.308 ( 7.688 -7.688 -12.972) 16.926 5.460 ( 2.000 -2.000 -8.232) 8.704 5.546 ( 4.942 -4.942 0.328) 6.997 6.593 ( -6.610 6.610 13.405) 16.343 6.701 ( -7.032 7.032 11.022) 14.845 7.146 ( 4.825 -4.825 -15.129) 16.597 7.366 ( 2.994 -2.994 6.998) 8.179 7.617 ( -3.864 3.864 2.683) 6.087 7.811 ( -3.650 3.650 11.969) 13.035 7.867 ( 8.482 -8.482 -8.124) 14.487 8.008 ( 4.389 -4.389 -2.938) 6.868 8.390 ( -3.818 3.818 -4.354) 6.936 8.474 ( -3.030 3.030 -4.899) 6.508 8.474 ( -1.744 1.744 0.816) 2.598 8.689 ( -1.192 1.192 -8.455) 8.621 8.780 ( 1.333 -1.333 -4.535) 4.911 9.422 ( -1.277 1.277 18.225) 18.315 9.755 ( -1.226 1.226 -0.411) 1.782 9.787 ( -2.427 2.427 -1.669) 3.816 9.829 ( 0.066 -0.066 0.767) 0.773 9.909 ( -0.735 0.735 3.985) 4.119 10.007 ( 1.978 -1.978 6.611) 7.179 12.241 ( -1.734 1.734 11.414) 11.674 13.409 ( 6.087 -6.087 -9.821) 13.059 13.629 ( 0.272 -0.272 -3.400) 3.422 13.758 ( 4.941 -4.941 2.870) 7.555 14.183 ( -2.877 2.877 -2.440) 4.744 14.652 ( -1.812 1.812 -10.207) 10.524 ======================= Grid point 13 (9/29) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( -0.838 0.838 7.589) 7.681 1.689 ( 1.340 -1.340 19.405) 19.497 1.985 ( 2.970 -2.970 7.120) 8.267 2.215 ( 6.390 -6.390 0.579) 9.055 2.219 ( 4.041 -4.041 1.589) 5.932 2.991 ( -2.493 2.493 3.480) 4.953 3.025 ( 4.063 -4.063 -1.373) 5.908 3.181 ( -0.415 0.415 -1.107) 1.252 3.770 ( -9.927 9.927 -5.273) 14.997 3.946 ( 0.084 -0.084 -12.131) 12.131 3.959 ( -13.934 13.934 19.191) 27.507 4.224 ( 5.508 -5.508 -5.813) 9.719 4.425 ( -5.621 5.621 12.958) 15.202 4.566 ( 9.071 -9.071 -2.929) 13.159 5.002 ( 3.330 -3.330 -5.529) 7.262 5.342 ( -0.450 0.450 -6.479) 6.510 5.463 ( 4.201 -4.201 5.010) 7.772 6.930 ( -0.930 0.930 -9.796) 9.883 7.009 ( -11.990 11.990 13.403) 21.614 7.057 ( -10.939 10.939 7.382) 17.141 7.270 ( 9.567 -9.567 -7.759) 15.597 7.481 ( 11.018 -11.018 -4.837) 16.315 7.554 ( 8.036 -8.036 8.011) 13.904 8.046 ( -3.146 3.146 5.127) 6.788 8.055 ( -2.244 2.244 5.898) 6.698 8.363 ( 1.579 -1.579 -10.590) 10.823 8.387 ( -1.583 1.583 -2.755) 3.550 8.508 ( -0.796 0.796 -0.379) 1.187 8.675 ( -3.557 3.557 -6.028) 7.852 8.726 ( -1.016 1.016 -3.632) 3.906 9.609 ( 2.181 -2.181 11.162) 11.580 9.766 ( -0.210 0.210 -0.582) 0.653 9.807 ( -1.196 1.196 -2.051) 2.659 9.853 ( -1.099 1.099 1.207) 1.968 9.974 ( -0.419 0.419 3.139) 3.194 10.001 ( 2.836 -2.836 1.995) 4.480 12.398 ( 1.459 -1.459 10.290) 10.495 13.176 ( 2.262 -2.262 -6.597) 7.332 13.601 ( -0.698 0.698 -1.773) 2.029 13.696 ( 3.225 -3.225 4.113) 6.142 14.228 ( -1.445 1.445 -0.707) 2.163 14.589 ( -3.825 3.825 -10.169) 11.519 ======================= Grid point 14 (10/29) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 10.169 -10.169 -4.502) 15.069 1.642 ( 13.428 -13.428 6.839) 20.183 1.992 ( 4.310 -4.310 7.712) 9.830 2.224 ( -3.094 3.094 4.254) 6.103 2.298 ( -1.616 1.616 10.273) 10.524 2.937 ( 0.626 -0.626 -3.344) 3.459 3.055 ( -1.283 1.283 1.004) 2.073 3.198 ( 2.471 -2.471 1.685) 3.880 3.738 ( 1.922 -1.922 -13.981) 14.242 3.774 ( 16.123 -16.123 -9.135) 24.563 3.900 ( -3.822 3.822 -7.522) 9.263 4.250 ( -0.582 0.582 -7.928) 7.970 4.353 ( 4.387 -4.387 3.162) 6.964 4.670 ( 0.038 -0.038 12.230) 12.230 5.101 ( -8.486 8.486 7.810) 14.318 5.356 ( -5.371 5.371 -2.352) 7.951 5.464 ( 0.243 -0.243 4.267) 4.281 6.810 ( 13.168 -13.168 -13.188) 22.819 6.982 ( -8.506 8.506 -1.274) 12.097 7.031 ( 13.535 -13.535 -2.942) 19.366 7.299 ( -3.081 3.081 2.029) 4.807 7.551 ( -11.430 11.430 13.350) 20.964 7.633 ( -0.421 0.421 8.925) 8.945 7.990 ( 8.037 -8.037 -4.347) 12.169 8.025 ( 3.631 -3.631 1.714) 5.413 8.311 ( -5.675 5.675 -8.825) 11.928 8.492 ( -1.333 1.333 0.877) 2.079 8.502 ( -2.535 2.535 1.870) 4.043 8.704 ( -3.925 3.925 -2.980) 6.300 8.723 ( -1.741 1.741 -3.070) 3.935 9.553 ( 9.337 -9.337 3.573) 13.680 9.753 ( -0.066 0.066 -2.000) 2.002 9.801 ( -0.475 0.475 -1.981) 2.092 9.891 ( 0.413 -0.413 2.041) 2.123 9.938 ( 2.365 -2.365 -0.537) 3.388 9.988 ( 1.737 -1.737 1.520) 2.889 12.353 ( 7.786 -7.786 2.739) 11.347 13.221 ( -7.526 7.526 1.172) 10.708 13.622 ( -1.771 1.771 0.031) 2.504 13.711 ( 1.445 -1.445 7.592) 7.862 14.213 ( 0.187 -0.187 -3.545) 3.555 14.610 ( -5.956 5.956 -6.346) 10.546 ======================= Grid point 15 (11/29) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 12.579 -12.579 -5.148) 18.519 1.329 ( 16.602 -16.602 3.399) 23.724 1.976 ( 4.091 -4.091 6.426) 8.646 2.244 ( 3.502 -3.502 -4.559) 6.731 2.335 ( 6.017 -6.017 -0.179) 8.512 2.698 ( 26.866 -26.866 -9.147) 39.080 2.993 ( -8.597 8.597 -0.706) 12.178 3.203 ( -7.372 7.372 2.773) 10.789 3.570 ( 1.366 -1.366 -6.346) 6.634 3.654 ( -1.570 1.570 10.272) 10.509 3.774 ( 5.595 -5.595 -3.319) 8.581 4.147 ( 12.338 -12.338 -1.128) 17.485 4.208 ( -5.648 5.648 -12.254) 14.628 4.705 ( 5.069 -5.069 5.037) 8.761 5.430 ( -9.245 9.245 5.137) 14.048 5.512 ( -6.746 6.746 0.885) 9.581 5.552 ( -3.871 3.871 1.895) 5.793 6.403 ( 8.505 -8.505 -7.570) 14.212 6.709 ( 12.121 -12.121 3.591) 17.514 7.258 ( -11.802 11.802 2.939) 16.947 7.332 ( 1.641 -1.641 2.995) 3.789 7.557 ( 5.380 -5.380 -6.236) 9.838 7.706 ( 9.130 -9.130 -4.833) 13.787 7.949 ( -8.835 8.835 9.313) 15.584 8.119 ( -3.222 3.222 8.460) 9.609 8.275 ( -3.023 3.023 -13.980) 14.620 8.436 ( 1.602 -1.602 -2.851) 3.642 8.609 ( 1.299 -1.299 2.966) 3.489 8.752 ( -4.165 4.165 -1.440) 6.064 8.799 ( -4.320 4.320 0.743) 6.155 9.290 ( 13.030 -13.030 0.623) 18.437 9.724 ( -0.131 0.131 -2.706) 2.712 9.790 ( -0.355 0.355 -1.186) 1.288 9.864 ( 1.876 -1.876 -0.732) 2.753 9.896 ( 2.335 -2.335 2.073) 3.899 9.932 ( 3.544 -3.544 0.502) 5.037 12.174 ( 7.119 -7.119 0.073) 10.067 13.453 ( -8.959 8.959 0.327) 12.674 13.677 ( -2.120 2.120 0.706) 3.080 13.792 ( 1.055 -1.055 8.644) 8.772 14.177 ( -1.995 1.995 -3.778) 4.715 14.697 ( -5.291 5.291 -2.871) 8.014 ======================= Grid point 16 (12/29) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 13.786 -13.786 0.000) 19.496 0.922 ( 18.213 -18.213 0.000) 25.757 1.779 ( 33.067 -33.067 0.000) 46.763 1.936 ( 3.409 -3.409 0.000) 4.821 2.041 ( 6.829 -6.829 0.000) 9.658 2.195 ( 11.320 -11.320 0.000) 16.009 3.285 ( -13.965 13.965 0.000) 19.750 3.450 ( -9.227 9.227 0.000) 13.049 3.507 ( 0.959 -0.959 0.000) 1.357 3.641 ( 2.936 -2.936 0.000) 4.152 3.791 ( 4.628 -4.628 0.000) 6.545 3.843 ( 3.715 -3.715 0.000) 5.254 4.205 ( -1.343 1.343 0.000) 1.900 4.569 ( 8.363 -8.363 0.000) 11.827 5.638 ( -5.455 5.455 0.000) 7.715 5.659 ( -4.433 4.433 0.000) 6.270 5.666 ( -3.861 3.861 0.000) 5.460 6.238 ( 1.469 -1.469 0.000) 2.078 6.501 ( 8.305 -8.305 0.000) 11.746 7.309 ( 2.101 -2.101 0.000) 2.971 7.373 ( 4.736 -4.736 0.000) 6.697 7.466 ( 7.655 -7.655 0.000) 10.825 7.560 ( -10.222 10.222 0.000) 14.456 8.185 ( -2.089 2.089 0.000) 2.954 8.211 ( -5.065 5.065 0.000) 7.163 8.253 ( -2.689 2.689 0.000) 3.803 8.371 ( 1.650 -1.650 0.000) 2.333 8.522 ( 6.016 -6.016 0.000) 8.508 8.864 ( -4.574 4.574 0.000) 6.468 8.902 ( -3.359 3.359 0.000) 4.750 8.986 ( 11.562 -11.562 0.000) 16.351 9.709 ( -0.276 0.276 0.000) 0.391 9.794 ( -0.563 0.563 0.000) 0.797 9.802 ( 2.660 -2.660 0.000) 3.761 9.841 ( 3.961 -3.961 0.000) 5.601 9.858 ( 1.787 -1.787 0.000) 2.527 12.034 ( 4.245 -4.245 0.000) 6.003 13.635 ( -5.895 5.895 0.000) 8.337 13.730 ( -1.652 1.652 0.000) 2.336 13.815 ( 1.542 -1.542 0.000) 2.181 14.247 ( -4.799 4.799 0.000) 6.787 14.785 ( -3.261 3.261 0.000) 4.612 ======================= Grid point 19 (13/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 0.000 -0.000 20.575) 20.575 1.219 ( 0.000 -0.000 20.575) 20.575 2.095 ( 0.000 -0.000 4.761) 4.761 2.095 ( 0.000 -0.000 4.761) 4.761 2.391 ( 0.000 -0.000 18.142) 18.142 2.423 ( 0.000 -0.000 45.721) 45.721 2.994 ( -0.000 0.000 -9.391) 9.391 3.674 ( -0.000 0.000 -6.146) 6.146 3.674 ( -0.000 0.000 -6.146) 6.146 3.777 ( 0.000 -0.000 5.208) 5.208 3.787 ( 0.000 -0.000 10.812) 10.812 3.787 ( 0.000 -0.000 10.812) 10.812 3.878 ( -0.000 0.000 -8.471) 8.471 4.705 ( 0.000 -0.000 3.913) 3.913 5.513 ( -0.000 0.000 -10.494) 10.494 5.513 ( -0.000 0.000 -10.494) 10.494 5.677 ( 0.000 -0.000 0.295) 0.295 6.550 ( 0.000 -0.000 4.870) 4.870 6.550 ( 0.000 -0.000 4.870) 4.870 7.301 ( -0.000 0.000 -19.730) 19.730 7.519 ( 0.000 -0.000 10.688) 10.688 7.519 ( 0.000 -0.000 10.688) 10.688 7.578 ( 0.000 -0.000 12.157) 12.157 7.946 ( -0.000 0.000 -3.298) 3.298 8.232 ( -0.000 0.000 -2.709) 2.709 8.235 ( -0.000 0.000 -1.655) 1.655 8.349 ( 0.000 -0.000 1.093) 1.093 8.349 ( 0.000 -0.000 1.093) 1.093 8.693 ( -0.000 0.000 -11.182) 11.182 8.822 ( -0.000 0.000 -7.377) 7.377 9.396 ( 0.000 -0.000 17.848) 17.848 9.700 ( -0.000 0.000 -0.269) 0.269 9.700 ( -0.000 0.000 -0.269) 0.269 9.900 ( 0.000 -0.000 3.443) 3.443 9.900 ( 0.000 -0.000 3.443) 3.443 10.057 ( 0.000 -0.000 7.263) 7.263 12.191 ( 0.000 -0.000 13.103) 13.103 13.638 ( -0.000 0.000 -4.608) 4.608 13.638 ( -0.000 0.000 -4.608) 4.608 13.901 ( 0.000 -0.000 4.062) 4.062 14.042 ( -0.000 0.000 -13.199) 13.199 14.592 ( -0.000 0.000 -9.993) 9.993 ======================= Grid point 20 (14/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( -2.017 2.017 15.796) 16.051 1.555 ( -6.689 6.689 20.092) 22.207 2.117 ( 1.924 -1.924 3.861) 4.724 2.191 ( -3.949 3.949 2.604) 6.162 2.562 ( 4.490 -4.490 15.143) 16.420 2.913 ( 1.915 -1.915 0.195) 2.715 3.031 ( -5.217 5.217 32.564) 33.390 3.398 ( 9.945 -9.945 -6.127) 15.341 3.568 ( -0.065 0.065 -2.504) 2.506 3.692 ( 5.186 -5.186 3.298) 8.042 3.860 ( -3.660 3.660 -9.361) 10.697 4.052 ( -7.327 7.327 13.226) 16.802 4.091 ( -6.995 6.995 8.738) 13.199 4.732 ( -0.749 0.749 -1.382) 1.741 5.305 ( 5.160 -5.160 -13.533) 15.375 5.364 ( 0.520 -0.520 -12.130) 12.152 5.680 ( 2.556 -2.556 5.972) 6.981 6.629 ( -3.125 3.125 6.761) 8.077 6.647 ( -4.452 4.452 3.792) 7.349 7.013 ( 2.396 -2.396 -20.840) 21.114 7.578 ( 4.439 -4.439 10.926) 12.601 7.631 ( 0.124 -0.124 9.198) 9.199 7.815 ( -4.459 4.459 11.387) 13.016 7.987 ( -2.298 2.298 -3.010) 4.430 8.071 ( 8.667 -8.667 -0.735) 12.279 8.253 ( -3.131 3.131 -2.642) 5.156 8.373 ( -1.290 1.290 0.173) 1.833 8.424 ( -2.942 2.942 0.281) 4.170 8.546 ( -0.163 0.163 -12.179) 12.181 8.717 ( 0.198 -0.198 -8.721) 8.726 9.613 ( -0.744 0.744 15.761) 15.796 9.719 ( -1.532 1.532 0.314) 2.190 9.719 ( -1.600 1.600 -0.544) 2.327 9.900 ( 3.039 -3.039 3.197) 5.357 9.948 ( -0.293 0.293 3.991) 4.012 10.116 ( 0.881 -0.881 3.984) 4.175 12.389 ( -0.537 0.537 17.240) 17.257 13.465 ( 7.095 -7.095 -7.457) 12.501 13.583 ( -0.104 0.104 -4.208) 4.211 13.887 ( 2.655 -2.655 -1.440) 4.021 14.008 ( -6.389 6.389 -4.621) 10.148 14.471 ( -0.740 0.740 -11.857) 11.903 ======================= Grid point 21 (15/29) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( -0.952 0.952 8.348) 8.456 1.976 ( -4.113 4.113 23.795) 24.496 2.115 ( 1.651 -1.651 4.105) 4.723 2.287 ( -0.651 0.651 0.771) 1.200 2.508 ( 11.666 -11.666 9.450) 19.013 2.916 ( -2.072 2.072 -0.160) 2.935 3.138 ( 6.611 -6.611 -2.378) 9.647 3.188 ( 1.867 -1.867 1.161) 2.884 3.611 ( 0.933 -0.933 -3.612) 3.846 3.767 ( -1.025 1.025 -14.216) 14.290 3.907 ( -10.779 10.779 22.399) 27.094 4.262 ( 0.007 -0.007 3.429) 3.429 4.441 ( -8.178 8.178 17.028) 20.584 4.684 ( 3.260 -3.260 -5.459) 7.145 4.971 ( 5.008 -5.008 -13.720) 15.440 5.213 ( -0.670 0.670 -11.915) 11.953 5.697 ( 5.546 -5.546 11.515) 13.932 6.732 ( -1.287 1.287 -17.153) 17.250 6.868 ( -9.541 9.541 3.138) 13.853 6.912 ( -9.635 9.635 10.218) 17.031 7.480 ( 11.210 -11.210 -1.009) 15.886 7.653 ( 5.794 -5.794 0.534) 8.212 7.849 ( 6.896 -6.896 8.855) 13.173 8.008 ( -2.861 2.861 2.377) 4.693 8.092 ( -2.327 2.327 9.443) 10.000 8.294 ( -3.054 3.054 -2.094) 4.800 8.315 ( 3.367 -3.367 -6.712) 8.229 8.469 ( -1.521 1.521 -1.595) 2.678 8.479 ( -4.456 4.456 -7.958) 10.151 8.622 ( -1.505 1.505 -8.197) 8.468 9.747 ( -0.907 0.907 2.871) 3.144 9.749 ( -1.548 1.548 -1.236) 2.514 9.823 ( -1.682 1.682 8.102) 8.444 9.847 ( 3.876 -3.876 3.033) 6.265 10.006 ( -0.444 0.444 3.384) 3.442 10.102 ( 2.879 -2.879 0.843) 4.158 12.601 ( 1.259 -1.259 16.599) 16.694 13.186 ( 6.330 -6.330 -8.319) 12.221 13.552 ( -0.932 0.932 -2.589) 2.906 13.829 ( 2.472 -2.472 3.371) 4.857 14.134 ( -6.260 6.260 -1.566) 8.991 14.338 ( -1.754 1.754 -14.292) 14.506 ======================= Grid point 22 (16/29) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( 6.439 -6.439 -0.115) 9.106 2.085 ( 13.480 -13.480 8.709) 20.959 2.170 ( -1.137 1.137 5.599) 5.825 2.309 ( 9.711 -9.711 4.681) 14.509 2.388 ( -3.126 3.126 11.011) 11.865 2.952 ( -4.796 4.796 -7.654) 10.227 2.982 ( 5.221 -5.221 -1.326) 7.502 3.264 ( -1.441 1.441 8.622) 8.859 3.586 ( -6.664 6.664 -9.641) 13.482 3.612 ( 0.267 -0.267 -10.142) 10.149 4.115 ( 10.074 -10.074 1.655) 14.342 4.271 ( 9.352 -9.352 -3.132) 13.591 4.426 ( -0.948 0.948 1.614) 2.098 4.792 ( -2.793 2.793 13.636) 14.197 4.953 ( -8.624 8.624 -0.647) 12.214 5.144 ( -5.986 5.986 -9.376) 12.632 5.632 ( 8.420 -8.420 5.835) 13.260 6.713 ( -9.277 9.277 -6.139) 14.485 7.034 ( 10.386 -10.386 -4.673) 15.414 7.184 ( -3.712 3.712 1.066) 5.357 7.219 ( 0.214 -0.214 2.338) 2.358 7.519 ( -1.156 1.156 7.343) 7.523 7.825 ( 6.050 -6.050 7.477) 11.363 8.060 ( 0.120 -0.120 -11.046) 11.048 8.125 ( 2.651 -2.651 1.700) 4.116 8.173 ( 3.484 -3.484 4.090) 6.403 8.430 ( -5.357 5.357 4.257) 8.689 8.471 ( -0.649 0.649 -1.516) 1.772 8.522 ( -6.467 6.467 -5.191) 10.516 8.602 ( -3.595 3.595 -5.903) 7.790 9.760 ( 2.047 -2.047 -0.143) 2.898 9.764 ( -0.940 0.940 -1.072) 1.708 9.807 ( 2.860 -2.860 4.734) 6.226 9.892 ( 2.247 -2.247 0.876) 3.296 10.014 ( 2.877 -2.877 -0.162) 4.072 10.036 ( 0.633 -0.633 1.484) 1.733 12.628 ( 9.476 -9.476 6.240) 14.783 13.070 ( -3.895 3.895 -2.061) 5.881 13.568 ( -2.016 2.016 -0.748) 2.947 13.862 ( 1.719 -1.719 9.863) 10.158 14.156 ( 0.703 -0.703 -8.213) 8.273 14.330 ( -9.382 9.382 -6.389) 14.726 ======================= Grid point 23 (17/29) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 12.480 -12.480 0.000) 17.650 1.760 ( 16.123 -16.123 0.000) 22.802 2.146 ( 5.796 -5.796 0.000) 8.196 2.261 ( -0.881 0.881 0.000) 1.246 2.464 ( 2.805 -2.805 0.000) 3.967 2.878 ( 0.628 -0.628 0.000) 0.888 3.036 ( -6.010 6.010 0.000) 8.500 3.194 ( 14.078 -14.078 0.000) 19.909 3.545 ( 0.293 -0.293 0.000) 0.415 3.749 ( -7.819 7.819 0.000) 11.058 3.803 ( 9.781 -9.781 0.000) 13.832 4.037 ( 2.724 -2.724 0.000) 3.853 4.411 ( 7.025 -7.025 0.000) 9.935 4.841 ( 3.271 -3.271 0.000) 4.626 5.221 ( -10.832 10.832 0.000) 15.319 5.311 ( -9.522 9.522 0.000) 13.466 5.519 ( 1.760 -1.760 0.000) 2.489 6.639 ( 14.236 -14.236 0.000) 20.133 6.959 ( -9.794 9.794 0.000) 13.850 7.019 ( 8.408 -8.408 0.000) 11.891 7.336 ( -3.622 3.622 0.000) 5.122 7.686 ( 7.507 -7.507 0.000) 10.617 7.819 ( -10.633 10.633 0.000) 15.038 7.868 ( 6.939 -6.939 0.000) 9.813 8.121 ( -0.809 0.809 0.000) 1.144 8.133 ( 0.780 -0.780 0.000) 1.104 8.447 ( 0.842 -0.842 0.000) 1.191 8.609 ( -5.371 5.371 0.000) 7.596 8.632 ( -1.939 1.939 0.000) 2.742 8.665 ( -6.590 6.590 0.000) 9.320 9.615 ( 12.109 -12.109 0.000) 17.125 9.725 ( 1.600 -1.600 0.000) 2.263 9.774 ( -0.453 0.453 0.000) 0.641 9.873 ( -0.458 0.458 0.000) 0.648 9.968 ( 2.223 -2.223 0.000) 3.144 10.008 ( 2.269 -2.269 0.000) 3.209 12.396 ( 10.412 -10.412 0.000) 14.725 13.235 ( -8.689 8.689 0.000) 12.288 13.622 ( -2.504 2.504 0.000) 3.541 13.907 ( 2.287 -2.287 0.000) 3.234 14.085 ( -1.649 1.649 0.000) 2.332 14.511 ( -7.965 7.965 0.000) 11.265 ======================= Grid point 28 (18/29) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 0.000 -0.000 11.193) 11.193 1.618 ( 0.000 -0.000 11.193) 11.193 2.176 ( 0.000 -0.000 2.603) 2.603 2.176 ( 0.000 -0.000 2.603) 2.603 2.846 ( 0.000 -0.000 18.455) 18.455 3.011 ( 0.000 -0.000 10.174) 10.174 3.454 ( 0.000 -0.000 37.791) 37.791 3.480 ( -0.000 0.000 -7.432) 7.432 3.480 ( -0.000 0.000 -7.432) 7.432 3.621 ( -0.000 0.000 -12.515) 12.515 3.746 ( -0.000 0.000 -8.583) 8.583 4.155 ( 0.000 -0.000 16.554) 16.554 4.155 ( 0.000 -0.000 16.554) 16.554 4.651 ( -0.000 0.000 -8.932) 8.932 5.206 ( -0.000 0.000 -13.883) 13.883 5.206 ( -0.000 0.000 -13.883) 13.883 5.818 ( 0.000 -0.000 11.922) 11.922 6.610 ( 0.000 -0.000 0.603) 0.603 6.610 ( 0.000 -0.000 0.603) 0.603 6.767 ( -0.000 0.000 -23.010) 23.010 7.780 ( 0.000 -0.000 9.198) 9.198 7.780 ( 0.000 -0.000 9.198) 9.198 7.911 ( 0.000 -0.000 14.557) 14.557 7.941 ( 0.000 -0.000 3.019) 3.019 8.179 ( -0.000 0.000 -1.461) 1.461 8.196 ( -0.000 0.000 -1.368) 1.368 8.373 ( 0.000 -0.000 0.609) 0.609 8.373 ( 0.000 -0.000 0.609) 0.609 8.387 ( -0.000 0.000 -13.153) 13.153 8.592 ( -0.000 0.000 -11.386) 11.386 9.699 ( 0.000 -0.000 0.110) 0.110 9.699 ( 0.000 -0.000 0.110) 0.110 9.783 ( 0.000 -0.000 13.367) 13.367 9.990 ( 0.000 -0.000 3.396) 3.396 9.990 ( 0.000 -0.000 3.396) 3.396 10.141 ( -0.000 0.000 -0.605) 0.605 12.627 ( 0.000 -0.000 21.684) 21.684 13.531 ( -0.000 0.000 -3.646) 3.646 13.531 ( -0.000 0.000 -3.646) 3.646 13.670 ( -0.000 0.000 -17.444) 17.444 14.001 ( 0.000 -0.000 4.221) 4.221 14.332 ( -0.000 0.000 -10.336) 10.336 ======================= Grid point 29 (19/29) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( -0.825 0.825 4.880) 5.017 1.901 ( -13.253 13.253 6.876) 19.964 2.187 ( 1.294 -1.294 2.163) 2.833 2.254 ( -3.434 3.434 2.789) 5.600 2.932 ( 10.476 -10.476 12.857) 19.616 3.068 ( 9.170 -9.170 7.529) 14.995 3.261 ( 6.075 -6.075 -4.171) 9.550 3.302 ( 4.088 -4.088 2.858) 6.449 3.562 ( -3.276 3.276 -10.921) 11.864 3.576 ( 1.922 -1.922 -12.094) 12.396 3.993 ( -6.655 6.655 27.028) 28.620 4.349 ( 0.013 -0.013 9.872) 9.872 4.442 ( -7.250 7.250 14.147) 17.471 4.547 ( -3.963 3.963 -13.059) 14.211 4.962 ( 6.496 -6.496 -12.558) 15.560 5.045 ( -0.159 0.159 -12.130) 12.132 5.972 ( 2.505 -2.505 16.674) 17.046 6.478 ( -0.031 0.031 -20.899) 20.899 6.689 ( -6.146 6.146 0.439) 8.703 6.736 ( -9.267 9.267 1.490) 13.190 7.749 ( 9.175 -9.175 2.182) 13.158 7.812 ( 4.500 -4.500 3.977) 7.504 8.011 ( -0.593 0.593 5.222) 5.289 8.081 ( 2.516 -2.516 10.035) 10.648 8.158 ( -0.664 0.664 5.362) 5.443 8.212 ( -2.484 2.484 0.814) 3.607 8.245 ( -1.403 1.403 -10.844) 11.024 8.371 ( 0.526 -0.526 -0.532) 0.914 8.399 ( -1.507 1.507 -3.010) 3.688 8.464 ( -1.624 1.624 -10.471) 10.720 9.711 ( -0.838 0.838 -0.132) 1.192 9.721 ( -1.610 1.610 0.264) 2.292 9.904 ( 2.196 -2.196 5.737) 6.524 9.990 ( 1.524 -1.524 5.002) 5.446 10.029 ( -0.402 0.402 2.038) 2.116 10.127 ( -0.184 0.184 -2.654) 2.666 12.866 ( 2.469 -2.469 19.818) 20.124 13.258 ( 7.897 -7.897 -10.814) 15.545 13.503 ( -0.615 0.615 -1.890) 2.080 13.714 ( -10.005 10.005 -7.061) 15.813 14.046 ( 0.386 -0.386 4.302) 4.336 14.205 ( 0.856 -0.856 -8.843) 8.926 ======================= Grid point 30 (20/29) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( 1.410 -1.410 0.000) 1.994 2.179 ( 0.191 -0.191 0.000) 0.270 2.280 ( -7.844 7.844 0.000) 11.093 2.390 ( -4.739 4.739 0.000) 6.702 2.664 ( 14.869 -14.869 0.000) 21.028 2.804 ( 6.782 -6.782 0.000) 9.591 3.121 ( 5.591 -5.591 0.000) 7.908 3.367 ( 0.753 -0.753 0.000) 1.066 3.403 ( 0.261 -0.261 0.000) 0.368 3.533 ( -0.981 0.981 0.000) 1.388 4.284 ( 3.667 -3.667 0.000) 5.186 4.357 ( -4.467 4.467 0.000) 6.317 4.605 ( 14.179 -14.179 0.000) 20.052 4.678 ( -10.536 10.536 0.000) 14.900 4.787 ( -11.022 11.022 0.000) 15.588 4.938 ( 1.019 -1.019 0.000) 1.441 5.933 ( 10.551 -10.551 0.000) 14.922 6.433 ( -8.314 8.314 0.000) 11.758 6.899 ( -9.859 9.859 0.000) 13.943 7.049 ( -13.104 13.104 0.000) 18.531 7.444 ( 14.874 -14.874 0.000) 21.035 7.663 ( 7.928 -7.928 0.000) 11.211 8.024 ( 1.773 -1.773 0.000) 2.508 8.035 ( 6.005 -6.005 0.000) 8.492 8.186 ( 1.301 -1.301 0.000) 1.839 8.297 ( -7.228 7.228 0.000) 10.222 8.312 ( 3.616 -3.616 0.000) 5.114 8.346 ( -4.230 4.230 0.000) 5.982 8.424 ( -5.059 5.059 0.000) 7.154 8.447 ( -1.465 1.465 0.000) 2.072 9.733 ( -1.048 1.048 0.000) 1.482 9.778 ( -2.614 2.614 0.000) 3.696 9.834 ( 3.670 -3.670 0.000) 5.191 10.036 ( 0.486 -0.486 0.000) 0.687 10.051 ( -0.202 0.202 0.000) 0.286 10.055 ( 4.107 -4.107 0.000) 5.808 12.929 ( 9.554 -9.554 0.000) 13.511 12.993 ( 0.282 -0.282 0.000) 0.399 13.518 ( -1.497 1.497 0.000) 2.116 13.937 ( -9.354 9.354 0.000) 13.229 14.039 ( 2.861 -2.861 0.000) 4.045 14.138 ( -2.312 2.312 0.000) 3.270 ======================= Grid point 40 (21/29) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( 0.000 -0.000 0.000) 0.000 1.749 ( 0.000 -0.000 0.000) 0.000 2.220 ( 0.000 -0.000 0.000) 0.000 2.220 ( 0.000 -0.000 0.000) 0.000 3.271 ( -0.000 0.000 -16.071) 16.071 3.271 ( 0.000 -0.000 16.071) 16.071 3.376 ( 0.000 -0.000 0.000) 0.000 3.376 ( 0.000 -0.000 0.000) 0.000 3.388 ( -0.000 0.000 -17.772) 17.772 3.388 ( 0.000 -0.000 17.772) 17.772 4.240 ( -0.000 0.000 -24.960) 24.960 4.240 ( 0.000 -0.000 24.960) 24.960 4.438 ( 0.000 -0.000 0.000) 0.000 4.438 ( 0.000 -0.000 0.000) 0.000 4.960 ( 0.000 -0.000 0.000) 0.000 4.960 ( 0.000 -0.000 0.000) 0.000 6.226 ( -0.000 0.000 -20.402) 20.402 6.226 ( 0.000 -0.000 20.402) 20.402 6.612 ( 0.000 -0.000 0.000) 0.000 6.612 ( 0.000 -0.000 0.000) 0.000 7.903 ( 0.000 -0.000 0.000) 0.000 7.903 ( 0.000 -0.000 0.000) 0.000 8.097 ( -0.000 0.000 -9.670) 9.670 8.097 ( 0.000 -0.000 9.670) 9.670 8.162 ( -0.000 0.000 -0.458) 0.458 8.162 ( 0.000 -0.000 0.458) 0.458 8.279 ( -0.000 0.000 -13.437) 13.437 8.279 ( 0.000 -0.000 13.437) 13.437 8.378 ( 0.000 -0.000 0.000) 0.000 8.378 ( 0.000 -0.000 0.000) 0.000 9.701 ( 0.000 -0.000 0.000) 0.000 9.701 ( 0.000 -0.000 0.000) 0.000 10.036 ( 0.000 -0.000 0.000) 0.000 10.036 ( 0.000 -0.000 0.000) 0.000 10.038 ( -0.000 0.000 -7.485) 7.485 10.038 ( 0.000 -0.000 7.485) 7.485 13.181 ( -0.000 0.000 -22.309) 22.309 13.181 ( 0.000 -0.000 22.309) 22.309 13.483 ( 0.000 -0.000 0.000) 0.000 13.483 ( 0.000 -0.000 0.000) 0.000 14.125 ( -0.000 0.000 -6.446) 6.446 14.125 ( 0.000 -0.000 6.446) 6.446 ======================= Grid point 90 (22/29) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 0.000 1.734 23.449) 23.513 1.393 ( 0.000 12.716 18.695) 22.610 2.066 ( 0.000 1.021 5.889) 5.977 2.188 ( 0.000 5.988 4.127) 7.272 2.386 ( 0.000 1.312 12.191) 12.261 2.721 ( 0.000 19.805 33.073) 38.549 2.939 ( -0.000 -4.004 -8.633) 9.516 3.311 ( -0.000 -16.731 -4.814) 17.410 3.592 ( -0.000 -4.738 4.400) 6.466 3.702 ( -0.000 1.724 -3.797) 4.169 3.801 ( 0.000 0.800 8.171) 8.210 4.041 ( -0.000 2.246 -8.405) 8.700 4.113 ( 0.000 15.089 10.813) 18.563 4.743 ( 0.000 3.428 3.810) 5.125 5.436 ( -0.000 -6.265 -10.817) 12.500 5.458 ( -0.000 -4.029 -11.059) 11.770 5.612 ( -0.000 -5.050 0.638) 5.090 6.464 ( 0.000 -1.143 12.671) 12.722 6.705 ( 0.000 11.556 6.795) 13.405 7.212 ( -0.000 -7.102 -17.693) 19.065 7.416 ( 0.000 -3.279 6.683) 7.444 7.549 ( 0.000 2.888 8.906) 9.362 7.696 ( 0.000 6.342 10.647) 12.392 8.085 ( -0.000 -9.488 -4.268) 10.404 8.094 ( -0.000 4.099 -4.410) 6.021 8.182 ( -0.000 -3.130 -2.223) 3.838 8.406 ( 0.000 2.444 1.111) 2.684 8.504 ( 0.000 10.735 -2.739) 11.079 8.678 ( -0.000 -1.375 -10.247) 10.339 8.792 ( -0.000 -2.949 -6.154) 6.825 9.420 ( 0.000 3.056 18.573) 18.822 9.705 ( 0.000 0.401 0.133) 0.422 9.785 ( 0.000 6.248 -1.304) 6.383 9.832 ( -0.000 -3.912 3.270) 5.099 9.900 ( 0.000 0.097 2.135) 2.137 10.040 ( 0.000 -1.350 7.535) 7.655 12.229 ( 0.000 3.594 12.317) 12.831 13.469 ( -0.000 -9.994 -7.575) 12.541 13.650 ( -0.000 0.356 -4.029) 4.044 13.887 ( 0.000 -0.578 3.698) 3.742 14.092 ( -0.000 1.396 -7.498) 7.626 14.607 ( -0.000 -0.321 -10.553) 10.558 ======================= Grid point 91 (23/29) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( -0.768 2.503 20.996) 21.158 1.743 ( 3.032 11.279 16.371) 20.110 2.120 ( 5.647 3.370 6.011) 8.910 2.279 ( 0.131 -0.546 1.255) 1.375 2.440 ( 7.506 -2.989 4.458) 9.227 2.879 ( -3.814 1.257 -0.033) 4.016 3.089 ( 0.071 -8.435 -1.854) 8.637 3.209 ( 0.269 5.075 5.348) 7.377 3.609 ( -3.012 -0.617 2.083) 3.714 3.736 ( -0.424 6.423 7.436) 9.835 3.826 ( -5.267 -0.664 -1.950) 5.655 4.150 ( -10.000 2.608 7.955) 13.041 4.369 ( 1.954 9.024 5.691) 10.847 4.777 ( 5.478 2.427 -0.589) 6.021 5.142 ( 6.442 -7.173 -13.467) 16.563 5.287 ( -3.774 -5.284 -11.049) 12.816 5.584 ( 3.433 -3.529 7.789) 9.215 6.728 ( -6.911 9.020 14.426) 18.364 6.899 ( -1.226 -3.878 -14.671) 15.224 6.962 ( 0.349 13.437 5.282) 14.442 7.403 ( 1.827 -9.005 3.092) 9.695 7.641 ( 2.563 -2.463 -2.649) 4.433 7.814 ( 8.902 -5.716 4.178) 11.374 7.962 ( -3.636 4.129 9.171) 10.695 8.058 ( 4.068 2.948 -0.018) 5.024 8.206 ( -8.092 -3.667 -2.128) 9.136 8.453 ( -1.548 1.821 -1.241) 2.693 8.494 ( 3.398 0.244 -7.589) 8.319 8.584 ( -3.284 3.204 -7.797) 9.046 8.679 ( -1.862 -3.445 -6.242) 7.369 9.666 ( 1.243 4.107 13.124) 13.808 9.735 ( -1.286 1.176 1.961) 2.624 9.808 ( 1.881 -1.279 1.359) 2.649 9.849 ( -0.094 4.079 -1.152) 4.240 9.928 ( -2.398 -1.000 1.937) 3.241 10.084 ( 2.402 -1.760 4.912) 5.745 12.444 ( 1.495 4.734 14.523) 15.348 13.237 ( 1.573 -9.122 -8.265) 12.409 13.604 ( 0.672 0.122 -2.709) 2.794 13.842 ( 8.746 -0.704 2.101) 9.022 14.121 ( -7.995 2.542 -2.221) 8.678 14.470 ( -3.517 -2.088 -12.549) 13.199 ======================= Grid point 92 (24/29) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( 8.591 0.000 8.591) 12.150 1.915 ( 8.488 -0.000 8.488) 12.003 2.172 ( 9.459 -0.000 9.459) 13.377 2.281 ( 2.683 -0.000 2.683) 3.795 2.299 ( 8.238 0.000 8.238) 11.650 2.964 ( -1.865 -0.000 -1.865) 2.638 3.038 ( -2.279 0.000 -2.279) 3.224 3.174 ( 0.169 0.000 0.169) 0.240 3.673 ( -9.990 0.000 -9.990) 14.127 3.682 ( -5.040 -0.000 -5.040) 7.127 4.152 ( 2.229 -0.000 2.229) 3.152 4.228 ( 6.886 -0.000 6.886) 9.738 4.563 ( 2.772 -0.000 2.772) 3.921 4.565 ( 2.106 0.000 2.106) 2.979 4.958 ( -2.661 0.000 -2.661) 3.763 5.198 ( -8.079 0.000 -8.079) 11.426 5.604 ( 9.337 0.000 9.337) 13.205 6.751 ( -9.480 0.000 -9.480) 13.407 7.089 ( -0.417 -0.000 -0.417) 0.589 7.194 ( 2.034 -0.000 2.034) 2.877 7.200 ( 3.051 0.000 3.051) 4.315 7.436 ( 1.316 0.000 1.316) 1.860 7.774 ( 10.730 0.000 10.730) 15.174 8.109 ( -0.189 0.000 -0.189) 0.267 8.130 ( 2.835 -0.000 2.835) 4.010 8.189 ( -3.445 -0.000 -3.445) 4.872 8.358 ( -2.386 0.000 -2.386) 3.374 8.482 ( -2.079 0.000 -2.079) 2.941 8.569 ( -5.838 -0.000 -5.838) 8.256 8.633 ( -5.057 0.000 -5.057) 7.152 9.758 ( 0.271 0.000 0.271) 0.383 9.777 ( 4.965 -0.000 4.965) 7.022 9.793 ( 1.752 0.000 1.752) 2.478 9.869 ( -0.468 -0.000 -0.468) 0.662 9.969 ( 0.099 0.000 0.099) 0.140 10.074 ( 3.612 0.000 3.612) 5.108 12.583 ( 9.192 0.000 9.192) 12.999 13.089 ( -2.920 0.000 -2.920) 4.130 13.583 ( -0.605 0.000 -0.605) 0.856 13.789 ( 4.935 0.000 4.935) 6.978 14.201 ( -1.909 0.000 -1.909) 2.700 14.377 ( -11.497 -0.000 -11.497) 16.260 ======================= Grid point 100 (25/29) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 0.000 11.146 11.459) 15.986 1.784 ( 0.000 9.314 17.188) 19.549 2.146 ( 0.000 -0.502 1.473) 1.557 2.264 ( 0.000 5.920 2.740) 6.523 2.693 ( 0.000 -9.836 13.857) 16.993 2.920 ( -0.000 -6.574 5.528) 8.590 3.194 ( -0.000 -12.878 -4.074) 13.508 3.260 ( -0.000 -4.758 2.218) 5.250 3.659 ( -0.000 -3.367 -0.740) 3.448 3.672 ( -0.000 -3.391 -12.892) 13.331 3.809 ( 0.000 15.110 18.834) 24.146 4.200 ( 0.000 2.702 15.756) 15.986 4.345 ( 0.000 10.378 9.938) 14.369 4.711 ( -0.000 4.639 -7.061) 8.448 5.130 ( -0.000 -6.039 -13.595) 14.876 5.137 ( -0.000 -5.002 -14.599) 15.432 5.778 ( 0.000 -2.673 13.207) 13.475 6.712 ( -0.000 -1.622 -19.134) 19.203 6.716 ( 0.000 8.694 7.051) 11.194 6.824 ( 0.000 13.541 -0.193) 13.543 7.612 ( -0.000 -11.069 7.500) 13.370 7.707 ( -0.000 -6.198 2.291) 6.607 7.955 ( 0.000 2.507 8.922) 9.267 8.032 ( 0.000 4.717 2.262) 5.231 8.073 ( -0.000 -6.209 4.079) 7.429 8.171 ( 0.000 -0.753 1.491) 1.671 8.390 ( -0.000 0.184 -12.042) 12.043 8.411 ( -0.000 1.582 -1.583) 2.238 8.439 ( 0.000 4.134 -2.559) 4.862 8.594 ( -0.000 -0.540 -9.842) 9.856 9.711 ( 0.000 1.079 1.042) 1.500 9.756 ( 0.000 4.460 -1.031) 4.578 9.797 ( 0.000 0.858 10.214) 10.250 9.946 ( -0.000 -2.982 1.148) 3.195 9.946 ( 0.000 -2.656 6.290) 6.828 10.151 ( 0.000 0.123 1.264) 1.270 12.623 ( 0.000 0.620 18.621) 18.631 13.277 ( -0.000 -11.224 -8.083) 13.832 13.573 ( 0.000 2.357 -1.353) 2.718 13.883 ( -0.000 8.057 -9.877) 12.746 13.980 ( 0.000 -1.200 3.994) 4.170 14.320 ( -0.000 -1.217 -11.579) 11.643 ======================= Grid point 101 (26/29) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( 12.482 10.502 4.812) 17.007 2.133 ( 0.472 -4.578 9.161) 10.251 2.230 ( -9.134 10.420 7.635) 15.821 2.358 ( 2.908 3.485 3.321) 5.624 2.620 ( 11.637 -11.332 7.703) 17.977 2.860 ( -0.046 -1.974 -3.108) 3.682 3.024 ( -0.945 -10.675 -4.502) 11.624 3.186 ( -4.608 -4.473 0.974) 6.495 3.499 ( -0.707 -2.516 -8.116) 8.527 3.602 ( -1.773 0.173 -5.076) 5.380 4.234 ( 3.209 9.468 17.112) 19.818 4.399 ( 4.684 3.253 10.616) 12.051 4.586 ( -7.981 2.776 10.447) 13.437 4.646 ( 7.035 -2.238 -6.475) 9.820 4.819 ( -0.324 0.786 -12.567) 12.595 4.985 ( -7.607 -4.245 -13.128) 15.755 5.891 ( 9.244 -2.740 14.104) 17.085 6.485 ( -7.704 0.295 -15.626) 17.425 6.978 ( -2.694 15.246 4.882) 16.234 7.088 ( -5.287 17.663 3.647) 18.795 7.425 ( 9.513 -15.501 -1.013) 18.215 7.552 ( 0.352 -15.504 -1.952) 15.630 8.027 ( 8.614 -1.258 8.941) 12.479 8.051 ( 0.576 2.191 1.860) 2.931 8.187 ( 1.799 1.007 2.078) 2.927 8.219 ( -4.706 -1.763 5.592) 7.518 8.275 ( -3.199 0.664 -6.081) 6.903 8.391 ( -2.523 1.295 -5.567) 6.247 8.441 ( -1.594 1.611 -3.108) 3.847 8.506 ( -2.798 1.041 -6.403) 7.064 9.751 ( -0.226 2.414 1.045) 2.640 9.794 ( 0.235 3.452 -0.469) 3.491 9.832 ( 1.693 -2.566 0.052) 3.074 9.916 ( -2.082 -4.266 2.317) 5.282 10.029 ( 1.901 -0.216 6.196) 6.484 10.136 ( 2.797 0.342 -0.635) 2.888 12.809 ( 3.576 -1.279 13.012) 13.555 13.057 ( 1.538 -5.475 -6.896) 8.938 13.585 ( 4.218 3.147 1.215) 5.401 13.878 ( -1.833 2.005 0.829) 2.840 14.070 ( -8.507 3.019 -2.633) 9.403 14.165 ( 0.133 -2.299 -8.756) 9.054 ======================= Grid point 102 (27/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 19.463 4.313 -0.000) 19.935 2.071 ( 6.357 -11.342 0.000) 13.002 2.309 ( 3.248 -11.557 0.000) 12.005 2.319 ( 8.734 2.280 -0.000) 9.027 2.506 ( 4.742 3.992 -0.000) 6.198 2.894 ( -1.391 -6.325 0.000) 6.476 2.930 ( -4.550 8.813 -0.000) 9.918 3.247 ( -7.460 -3.814 0.000) 8.378 3.506 ( -7.234 7.508 -0.000) 10.425 3.594 ( 1.154 2.455 -0.000) 2.712 4.211 ( 19.880 -17.122 -0.000) 26.237 4.242 ( 12.867 -0.873 -0.000) 12.897 4.475 ( 1.957 1.421 -0.000) 2.419 4.845 ( -4.124 -5.148 0.000) 6.597 4.934 ( -11.968 9.277 0.000) 15.142 4.999 ( -15.011 6.350 0.000) 16.299 5.756 ( 15.548 -2.736 -0.000) 15.787 6.608 ( -16.362 5.910 0.000) 17.397 7.009 ( 12.761 -13.027 0.000) 18.236 7.220 ( 6.168 -11.338 0.000) 12.907 7.282 ( 0.507 13.316 -0.000) 13.326 7.497 ( -11.980 6.516 0.000) 13.638 7.971 ( 11.100 1.121 -0.000) 11.157 8.006 ( 4.868 -0.811 -0.000) 4.935 8.128 ( 1.870 -3.254 0.000) 3.753 8.204 ( 3.966 -3.794 -0.000) 5.488 8.383 ( -11.046 1.101 0.000) 11.101 8.425 ( -3.656 0.664 0.000) 3.716 8.502 ( -6.159 0.159 0.000) 6.161 8.530 ( -4.779 4.690 0.000) 6.695 9.756 ( 2.353 -2.574 0.000) 3.487 9.781 ( 1.464 2.272 -0.000) 2.703 9.850 ( -1.209 2.115 -0.000) 2.436 9.910 ( -3.385 -4.956 0.000) 6.002 9.946 ( 10.869 -3.463 -0.000) 11.407 10.125 ( 3.117 2.278 -0.000) 3.861 12.707 ( 13.313 -6.793 -0.000) 14.946 13.063 ( -5.319 6.012 -0.000) 8.028 13.585 ( 1.193 1.933 -0.000) 2.272 13.979 ( 3.291 -1.513 -0.000) 3.623 14.006 ( -5.940 -2.090 0.000) 6.297 14.250 ( -11.386 4.813 0.000) 12.361 ======================= Grid point 109 (28/29) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( 0.000 13.318 -1.346) 13.386 1.943 ( 0.000 13.318 1.346) 13.386 2.256 ( 0.000 2.877 -4.852) 5.640 2.256 ( 0.000 2.877 4.852) 5.640 2.984 ( -0.000 -14.711 -5.588) 15.737 2.984 ( -0.000 -14.711 5.588) 15.737 3.184 ( 0.000 -11.619 -1.714) 11.745 3.184 ( 0.000 -11.619 1.714) 11.745 3.499 ( 0.000 1.737 -3.926) 4.293 3.499 ( 0.000 1.737 3.926) 4.293 4.371 ( -0.000 9.626 -19.728) 21.952 4.371 ( 0.000 9.626 19.728) 21.952 4.532 ( 0.000 5.407 -2.716) 6.051 4.532 ( 0.000 5.407 2.716) 6.051 4.868 ( 0.000 -7.146 -0.323) 7.154 4.868 ( 0.000 -7.146 0.323) 7.154 6.203 ( -0.000 -1.396 -19.948) 19.997 6.203 ( 0.000 -1.396 19.948) 19.997 6.819 ( 0.000 15.520 -1.502) 15.592 6.819 ( 0.000 15.520 1.502) 15.592 7.707 ( -0.000 -14.066 -0.714) 14.084 7.707 ( -0.000 -14.066 0.714) 14.084 8.118 ( -0.000 1.415 -8.546) 8.662 8.118 ( 0.000 1.415 8.546) 8.662 8.183 ( 0.000 0.606 -1.159) 1.307 8.183 ( 0.000 0.606 1.159) 1.307 8.279 ( -0.000 -0.370 -10.684) 10.690 8.279 ( 0.000 -0.370 10.684) 10.690 8.410 ( 0.000 2.176 -1.716) 2.771 8.410 ( 0.000 2.176 1.716) 2.771 9.733 ( 0.000 2.578 -0.861) 2.718 9.733 ( 0.000 2.578 0.861) 2.718 9.935 ( 0.000 -4.569 -2.013) 4.993 9.935 ( 0.000 -4.569 2.013) 4.993 10.105 ( -0.000 1.745 -4.886) 5.188 10.105 ( 0.000 1.745 4.886) 5.188 13.036 ( -0.000 -6.844 -13.270) 14.931 13.036 ( 0.000 -6.844 13.270) 14.931 13.641 ( 0.000 7.883 -6.875) 10.459 13.641 ( 0.000 7.883 6.875) 10.459 14.099 ( -0.000 -1.805 -6.340) 6.592 14.099 ( 0.000 -1.805 6.340) 6.592 ======================= Grid point 180 (29/29) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.158 ( 0.000 -0.000 -0.429) 0.429 2.158 ( 0.000 0.000 0.429) 0.429 2.349 ( 0.000 0.000 -7.671) 7.671 2.349 ( 0.000 -0.000 7.671) 7.671 2.738 ( 0.000 -0.000 -9.758) 9.758 2.738 ( 0.000 -0.000 9.758) 9.758 2.983 ( 0.000 -0.000 -10.518) 10.518 2.983 ( 0.000 -0.000 10.518) 10.518 3.512 ( 0.000 -0.000 -5.174) 5.174 3.512 ( 0.000 0.000 5.174) 5.174 4.606 ( 0.000 -0.000 -10.766) 10.766 4.606 ( 0.000 -0.000 10.766) 10.766 4.622 ( 0.000 0.000 -7.593) 7.593 4.622 ( 0.000 0.000 7.593) 7.593 4.657 ( -0.000 -0.000 -10.872) 10.872 4.657 ( 0.000 -0.000 10.872) 10.872 6.182 ( 0.000 -0.000 -17.196) 17.196 6.182 ( 0.000 -0.000 17.196) 17.196 7.240 ( 0.000 0.000 -8.311) 8.311 7.240 ( 0.000 0.000 8.311) 8.311 7.314 ( -0.000 -0.000 -0.715) 0.715 7.314 ( 0.000 -0.000 0.715) 0.715 8.142 ( 0.000 0.000 -6.017) 6.017 8.142 ( 0.000 -0.000 6.017) 6.017 8.190 ( 0.000 -0.000 -3.474) 3.474 8.190 ( 0.000 0.000 3.474) 3.474 8.265 ( 0.000 -0.000 -6.488) 6.488 8.265 ( 0.000 -0.000 6.488) 6.488 8.445 ( 0.000 -0.000 -1.943) 1.943 8.445 ( 0.000 0.000 1.943) 1.943 9.815 ( 0.000 -0.000 -1.681) 1.681 9.815 ( 0.000 0.000 1.681) 1.681 9.828 ( -0.000 0.000 -2.800) 2.800 9.828 ( 0.000 -0.000 2.800) 2.800 10.125 ( 0.000 -0.000 -3.319) 3.319 10.125 ( 0.000 -0.000 3.319) 3.319 12.946 ( -0.000 -0.000 -5.492) 5.492 12.946 ( 0.000 0.000 5.492) 5.492 13.752 ( -0.000 -0.000 -11.317) 11.317 13.752 ( 0.000 -0.000 11.317) 11.317 14.067 ( 0.000 -0.000 -4.109) 4.109 14.067 ( 0.000 -0.000 4.109) 4.109 =================== 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 3051.086 3051.086 3051.086 -0.000 -0.000 0.000 3/21504 20.0 534.342 534.342 534.342 -0.000 -0.000 0.000 3/21504 30.0 230.260 230.260 230.260 -0.000 -0.000 0.000 3/21504 40.0 132.687 132.687 132.687 -0.000 -0.000 0.000 3/21504 50.0 87.352 87.352 87.352 -0.000 -0.000 0.000 3/21504 60.0 62.118 62.118 62.118 -0.000 -0.000 0.000 3/21504 70.0 46.697 46.697 46.697 -0.000 -0.000 0.000 3/21504 80.0 36.669 36.669 36.669 -0.000 -0.000 0.000 3/21504 90.0 29.822 29.822 29.822 -0.000 -0.000 0.000 3/21504 100.0 24.949 24.949 24.949 -0.000 -0.000 0.000 3/21504 110.0 21.355 21.355 21.355 -0.000 -0.000 0.000 3/21504 120.0 18.623 18.623 18.623 -0.000 -0.000 0.000 3/21504 130.0 16.491 16.491 16.491 -0.000 -0.000 0.000 3/21504 140.0 14.788 14.788 14.788 -0.000 -0.000 0.000 3/21504 150.0 13.401 13.401 13.401 -0.000 -0.000 0.000 3/21504 160.0 12.253 12.253 12.253 -0.000 -0.000 0.000 3/21504 170.0 11.288 11.288 11.288 -0.000 -0.000 0.000 3/21504 180.0 10.466 10.466 10.466 -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 9.142 9.142 9.142 -0.000 -0.000 0.000 3/21504 210.0 8.601 8.601 8.601 -0.000 -0.000 0.000 3/21504 220.0 8.123 8.123 8.123 -0.000 -0.000 0.000 3/21504 230.0 7.697 7.697 7.697 -0.000 -0.000 0.000 3/21504 240.0 7.314 7.314 7.314 -0.000 -0.000 0.000 3/21504 250.0 6.969 6.969 6.969 -0.000 -0.000 0.000 3/21504 260.0 6.657 6.657 6.657 -0.000 -0.000 0.000 3/21504 270.0 6.372 6.372 6.372 -0.000 -0.000 0.000 3/21504 280.0 6.111 6.111 6.111 -0.000 -0.000 0.000 3/21504 290.0 5.871 5.871 5.871 -0.000 -0.000 0.000 3/21504 300.0 5.650 5.650 5.650 -0.000 -0.000 0.000 3/21504 310.0 5.446 5.446 5.446 -0.000 -0.000 0.000 3/21504 320.0 5.256 5.256 5.256 -0.000 -0.000 0.000 3/21504 330.0 5.080 5.080 5.080 -0.000 -0.000 0.000 3/21504 340.0 4.915 4.915 4.915 -0.000 -0.000 0.000 3/21504 350.0 4.761 4.761 4.761 -0.000 -0.000 0.000 3/21504 360.0 4.617 4.617 4.617 -0.000 -0.000 0.000 3/21504 370.0 4.482 4.482 4.482 -0.000 -0.000 0.000 3/21504 380.0 4.354 4.354 4.354 -0.000 -0.000 0.000 3/21504 390.0 4.234 4.234 4.234 -0.000 -0.000 0.000 3/21504 400.0 4.120 4.120 4.120 -0.000 -0.000 0.000 3/21504 410.0 4.012 4.012 4.012 -0.000 -0.000 0.000 3/21504 420.0 3.910 3.910 3.910 -0.000 -0.000 0.000 3/21504 430.0 3.813 3.813 3.813 -0.000 -0.000 0.000 3/21504 440.0 3.721 3.721 3.721 -0.000 -0.000 0.000 3/21504 450.0 3.634 3.634 3.634 -0.000 -0.000 0.000 3/21504 460.0 3.550 3.550 3.550 -0.000 -0.000 0.000 3/21504 470.0 3.471 3.471 3.471 -0.000 -0.000 0.000 3/21504 480.0 3.394 3.394 3.394 -0.000 -0.000 0.000 3/21504 490.0 3.322 3.322 3.322 -0.000 -0.000 0.000 3/21504 500.0 3.252 3.252 3.252 -0.000 -0.000 0.000 3/21504 510.0 3.185 3.185 3.185 -0.000 -0.000 0.000 3/21504 520.0 3.121 3.121 3.121 -0.000 -0.000 0.000 3/21504 530.0 3.060 3.060 3.060 -0.000 -0.000 0.000 3/21504 540.0 3.001 3.001 3.001 -0.000 -0.000 0.000 3/21504 550.0 2.944 2.944 2.944 -0.000 -0.000 0.000 3/21504 560.0 2.890 2.890 2.890 -0.000 -0.000 0.000 3/21504 570.0 2.837 2.837 2.837 -0.000 -0.000 0.000 3/21504 580.0 2.786 2.786 2.786 -0.000 -0.000 0.000 3/21504 590.0 2.737 2.737 2.737 -0.000 -0.000 0.000 3/21504 600.0 2.690 2.690 2.690 -0.000 -0.000 0.000 3/21504 610.0 2.645 2.645 2.645 -0.000 -0.000 0.000 3/21504 620.0 2.601 2.601 2.601 -0.000 -0.000 0.000 3/21504 630.0 2.558 2.558 2.558 -0.000 -0.000 0.000 3/21504 640.0 2.517 2.517 2.517 -0.000 -0.000 0.000 3/21504 650.0 2.477 2.477 2.477 -0.000 -0.000 0.000 3/21504 660.0 2.439 2.439 2.439 -0.000 -0.000 0.000 3/21504 670.0 2.401 2.401 2.401 -0.000 -0.000 0.000 3/21504 680.0 2.365 2.365 2.365 -0.000 -0.000 0.000 3/21504 690.0 2.330 2.330 2.330 -0.000 -0.000 0.000 3/21504 700.0 2.296 2.296 2.296 -0.000 -0.000 0.000 3/21504 710.0 2.263 2.263 2.263 -0.000 -0.000 0.000 3/21504 720.0 2.230 2.230 2.230 -0.000 -0.000 0.000 3/21504 730.0 2.199 2.199 2.199 -0.000 -0.000 0.000 3/21504 740.0 2.169 2.169 2.169 -0.000 -0.000 0.000 3/21504 750.0 2.139 2.139 2.139 -0.000 -0.000 0.000 3/21504 760.0 2.111 2.111 2.111 -0.000 -0.000 0.000 3/21504 770.0 2.083 2.083 2.083 -0.000 -0.000 0.000 3/21504 780.0 2.055 2.055 2.055 -0.000 -0.000 0.000 3/21504 790.0 2.029 2.029 2.029 -0.000 -0.000 0.000 3/21504 800.0 2.003 2.003 2.003 -0.000 -0.000 0.000 3/21504 810.0 1.978 1.978 1.978 -0.000 -0.000 0.000 3/21504 820.0 1.953 1.953 1.953 -0.000 -0.000 0.000 3/21504 830.0 1.929 1.929 1.929 -0.000 -0.000 0.000 3/21504 840.0 1.906 1.906 1.906 -0.000 -0.000 0.000 3/21504 850.0 1.883 1.883 1.883 -0.000 -0.000 0.000 3/21504 860.0 1.861 1.861 1.861 -0.000 -0.000 0.000 3/21504 870.0 1.839 1.839 1.839 -0.000 -0.000 0.000 3/21504 880.0 1.818 1.818 1.818 -0.000 -0.000 0.000 3/21504 890.0 1.797 1.797 1.797 -0.000 -0.000 0.000 3/21504 900.0 1.777 1.777 1.777 -0.000 -0.000 0.000 3/21504 910.0 1.757 1.757 1.757 -0.000 -0.000 0.000 3/21504 920.0 1.738 1.738 1.738 -0.000 -0.000 0.000 3/21504 930.0 1.719 1.719 1.719 -0.000 -0.000 0.000 3/21504 940.0 1.700 1.700 1.700 -0.000 -0.000 0.000 3/21504 950.0 1.682 1.682 1.682 -0.000 -0.000 0.000 3/21504 960.0 1.664 1.664 1.664 -0.000 -0.000 0.000 3/21504 970.0 1.647 1.647 1.647 -0.000 -0.000 0.000 3/21504 980.0 1.630 1.630 1.630 -0.000 -0.000 0.000 3/21504 990.0 1.613 1.613 1.613 -0.000 -0.000 0.000 3/21504 1000.0 1.597 1.597 1.597 -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 23:21:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|