----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:33:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.973377875000000 4.973377875000000 b 4.973377875000000 0.000000000000000 4.973377875000000 c 4.973377875000000 4.973377875000000 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 Sm 0.12500000000000 0.12500000000000 0.62500000000000 150.360 4 Sm 0.12500000000000 0.62500000000000 0.12500000000000 150.360 5 Sm 0.12500000000000 0.12500000000000 0.12500000000000 150.360 6 Sm 0.62500000000000 0.12500000000000 0.12500000000000 150.360 *7 O 0.32865510060283 0.89044829979906 0.89044829979906 15.999 8 O 0.89044829979906 0.89044829979906 0.89044829979906 15.999 9 O 0.89044829979906 0.32865510060283 0.89044829979906 15.999 10 O 0.35955170020094 0.35955170020094 0.92134489939717 15.999 11 O 0.89044829979906 0.89044829979906 0.32865510060283 15.999 12 O 0.35955170020094 0.92134489939717 0.35955170020094 15.999 13 O 0.35955170020094 0.35955170020094 0.35955170020094 15.999 14 O 0.92134489939717 0.35955170020094 0.35955170020094 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.946755749999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.946755749999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.946755749999999 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 Sm 0.37500000000000 0.87500000000000 0.62500000000000 150.360 > 3 10 Sm 0.37500000000000 0.62500000000000 0.87500000000000 150.360 > 4 11 Sm 0.12500000000000 0.62500000000000 0.62500000000000 150.360 > 5 12 Sm 0.12500000000000 0.87500000000000 0.87500000000000 150.360 > 6 13 Sm 0.37500000000000 0.37500000000000 0.12500000000000 150.360 > 3 14 Sm 0.37500000000000 0.12500000000000 0.37500000000000 150.360 > 4 15 Sm 0.12500000000000 0.12500000000000 0.12500000000000 150.360 > 5 16 Sm 0.12500000000000 0.37500000000000 0.37500000000000 150.360 > 6 17 Sm 0.87500000000000 0.87500000000000 0.12500000000000 150.360 > 3 18 Sm 0.87500000000000 0.62500000000000 0.37500000000000 150.360 > 4 19 Sm 0.62500000000000 0.62500000000000 0.12500000000000 150.360 > 5 20 Sm 0.62500000000000 0.87500000000000 0.37500000000000 150.360 > 6 21 Sm 0.87500000000000 0.37500000000000 0.62500000000000 150.360 > 3 22 Sm 0.87500000000000 0.12500000000000 0.87500000000000 150.360 > 4 23 Sm 0.62500000000000 0.12500000000000 0.62500000000000 150.360 > 5 24 Sm 0.62500000000000 0.37500000000000 0.87500000000000 150.360 > 6 *25 O 0.39044829979906 0.10955170020094 0.60955170020094 15.999 > 7 26 O 0.39044829979906 0.39044829979906 0.89044829979906 15.999 > 8 27 O 0.10955170020094 0.39044829979906 0.60955170020094 15.999 > 9 28 O 0.64044829979906 0.14044829979906 0.85955170020094 15.999 > 10 29 O 0.10955170020094 0.10955170020094 0.89044829979906 15.999 > 11 30 O 0.14044829979906 0.85955170020094 0.64044829979906 15.999 > 12 31 O 0.35955170020094 0.85955170020094 0.85955170020094 15.999 > 13 32 O 0.85955170020094 0.14044829979906 0.64044829979906 15.999 > 14 33 O 0.39044829979906 0.60955170020094 0.10955170020094 15.999 > 7 34 O 0.39044829979906 0.89044829979906 0.39044829979906 15.999 > 8 35 O 0.10955170020094 0.89044829979906 0.10955170020094 15.999 > 9 36 O 0.64044829979906 0.64044829979906 0.35955170020094 15.999 > 10 37 O 0.10955170020094 0.60955170020094 0.39044829979906 15.999 > 11 38 O 0.14044829979906 0.35955170020094 0.14044829979906 15.999 > 12 39 O 0.35955170020094 0.35955170020094 0.35955170020094 15.999 > 13 40 O 0.85955170020094 0.64044829979906 0.14044829979906 15.999 > 14 41 O 0.89044829979906 0.10955170020094 0.10955170020094 15.999 > 7 42 O 0.89044829979906 0.39044829979906 0.39044829979906 15.999 > 8 43 O 0.60955170020094 0.39044829979906 0.10955170020094 15.999 > 9 44 O 0.14044829979906 0.14044829979906 0.35955170020094 15.999 > 10 45 O 0.60955170020094 0.10955170020094 0.39044829979906 15.999 > 11 46 O 0.64044829979906 0.85955170020094 0.14044829979906 15.999 > 12 47 O 0.85955170020094 0.85955170020094 0.35955170020094 15.999 > 13 48 O 0.35955170020094 0.14044829979906 0.14044829979906 15.999 > 14 49 O 0.89044829979906 0.60955170020094 0.60955170020094 15.999 > 7 50 O 0.89044829979906 0.89044829979906 0.89044829979906 15.999 > 8 51 O 0.60955170020094 0.89044829979906 0.60955170020094 15.999 > 9 52 O 0.14044829979906 0.64044829979906 0.85955170020094 15.999 > 10 53 O 0.60955170020094 0.60955170020094 0.89044829979906 15.999 > 11 54 O 0.64044829979906 0.35955170020094 0.64044829979906 15.999 > 12 55 O 0.85955170020094 0.35955170020094 0.85955170020094 15.999 > 13 56 O 0.35955170020094 0.64044829979906 0.64044829979906 15.999 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.946755749999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.946755749999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.946755749999999 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 Sm 0.37500000000000 0.87500000000000 0.62500000000000 150.360 > 3 10 Sm 0.37500000000000 0.62500000000000 0.87500000000000 150.360 > 4 11 Sm 0.12500000000000 0.62500000000000 0.62500000000000 150.360 > 5 12 Sm 0.12500000000000 0.87500000000000 0.87500000000000 150.360 > 6 13 Sm 0.37500000000000 0.37500000000000 0.12500000000000 150.360 > 3 14 Sm 0.37500000000000 0.12500000000000 0.37500000000000 150.360 > 4 15 Sm 0.12500000000000 0.12500000000000 0.12500000000000 150.360 > 5 16 Sm 0.12500000000000 0.37500000000000 0.37500000000000 150.360 > 6 17 Sm 0.87500000000000 0.87500000000000 0.12500000000000 150.360 > 3 18 Sm 0.87500000000000 0.62500000000000 0.37500000000000 150.360 > 4 19 Sm 0.62500000000000 0.62500000000000 0.12500000000000 150.360 > 5 20 Sm 0.62500000000000 0.87500000000000 0.37500000000000 150.360 > 6 21 Sm 0.87500000000000 0.37500000000000 0.62500000000000 150.360 > 3 22 Sm 0.87500000000000 0.12500000000000 0.87500000000000 150.360 > 4 23 Sm 0.62500000000000 0.12500000000000 0.62500000000000 150.360 > 5 24 Sm 0.62500000000000 0.37500000000000 0.87500000000000 150.360 > 6 *25 O 0.39044829979906 0.10955170020094 0.60955170020094 15.999 > 7 26 O 0.39044829979906 0.39044829979906 0.89044829979906 15.999 > 8 27 O 0.10955170020094 0.39044829979906 0.60955170020094 15.999 > 9 28 O 0.64044829979906 0.14044829979906 0.85955170020094 15.999 > 10 29 O 0.10955170020094 0.10955170020094 0.89044829979906 15.999 > 11 30 O 0.14044829979906 0.85955170020094 0.64044829979906 15.999 > 12 31 O 0.35955170020094 0.85955170020094 0.85955170020094 15.999 > 13 32 O 0.85955170020094 0.14044829979906 0.64044829979906 15.999 > 14 33 O 0.39044829979906 0.60955170020094 0.10955170020094 15.999 > 7 34 O 0.39044829979906 0.89044829979906 0.39044829979906 15.999 > 8 35 O 0.10955170020094 0.89044829979906 0.10955170020094 15.999 > 9 36 O 0.64044829979906 0.64044829979906 0.35955170020094 15.999 > 10 37 O 0.10955170020094 0.60955170020094 0.39044829979906 15.999 > 11 38 O 0.14044829979906 0.35955170020094 0.14044829979906 15.999 > 12 39 O 0.35955170020094 0.35955170020094 0.35955170020094 15.999 > 13 40 O 0.85955170020094 0.64044829979906 0.14044829979906 15.999 > 14 41 O 0.89044829979906 0.10955170020094 0.10955170020094 15.999 > 7 42 O 0.89044829979906 0.39044829979906 0.39044829979906 15.999 > 8 43 O 0.60955170020094 0.39044829979906 0.10955170020094 15.999 > 9 44 O 0.14044829979906 0.14044829979906 0.35955170020094 15.999 > 10 45 O 0.60955170020094 0.10955170020094 0.39044829979906 15.999 > 11 46 O 0.64044829979906 0.85955170020094 0.14044829979906 15.999 > 12 47 O 0.85955170020094 0.85955170020094 0.35955170020094 15.999 > 13 48 O 0.35955170020094 0.14044829979906 0.14044829979906 15.999 > 14 49 O 0.89044829979906 0.60955170020094 0.60955170020094 15.999 > 7 50 O 0.89044829979906 0.89044829979906 0.89044829979906 15.999 > 8 51 O 0.60955170020094 0.89044829979906 0.60955170020094 15.999 > 9 52 O 0.14044829979906 0.64044829979906 0.85955170020094 15.999 > 10 53 O 0.60955170020094 0.60955170020094 0.89044829979906 15.999 > 11 54 O 0.64044829979906 0.35955170020094 0.64044829979906 15.999 > 12 55 O 0.85955170020094 0.35955170020094 0.85955170020094 15.999 > 13 56 O 0.35955170020094 0.64044829979906 0.64044829979906 15.999 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9121448 0.0000000 0.0000000 0.0000000 3.9121448 0.0000000 0.0000000 0.0000000 3.9121448 -------------------------- Born effective charges -------------------------- 1 Sr 2.5020220 0.0000000 0.0000000 0.0000000 2.5020220 0.0000000 0.0000000 0.0000000 2.5020220 2 Sr 2.5020220 0.0000000 0.0000000 0.0000000 2.5020220 0.0000000 0.0000000 0.0000000 2.5020220 3 Sm 3.7474856 0.6971219 -0.6971219 0.6971219 3.7474856 -0.6971219 -0.6971219 -0.6971219 3.7474856 4 Sm 3.7474856 -0.6971219 0.6971219 -0.6971219 3.7474856 -0.6971219 0.6971219 -0.6971219 3.7474856 5 Sm 3.7474856 0.6971219 0.6971219 0.6971219 3.7474856 0.6971219 0.6971219 0.6971219 3.7474856 6 Sm 3.7474856 -0.6971219 -0.6971219 -0.6971219 3.7474856 0.6971219 -0.6971219 0.6971219 3.7474856 7 O -2.4992483 -0.0606482 -0.0606482 -0.0606482 -2.4992483 0.0606482 -0.0606482 0.0606482 -2.4992483 8 O -2.4992483 0.0606482 0.0606482 0.0606482 -2.4992483 0.0606482 0.0606482 0.0606482 -2.4992483 9 O -2.4992483 -0.0606482 0.0606482 -0.0606482 -2.4992483 -0.0606482 0.0606482 -0.0606482 -2.4992483 10 O -2.4992483 0.0606482 -0.0606482 0.0606482 -2.4992483 -0.0606482 -0.0606482 -0.0606482 -2.4992483 11 O -2.4992483 0.0606482 -0.0606482 0.0606482 -2.4992483 -0.0606482 -0.0606482 -0.0606482 -2.4992483 12 O -2.4992483 -0.0606482 0.0606482 -0.0606482 -2.4992483 -0.0606482 0.0606482 -0.0606482 -2.4992483 13 O -2.4992483 0.0606482 0.0606482 0.0606482 -2.4992483 0.0606482 0.0606482 0.0606482 -2.4992483 14 O -2.4992483 -0.0606482 -0.0606482 -0.0606482 -2.4992483 0.0606482 -0.0606482 0.0606482 -2.4992483 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.017 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.018 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:33:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:33:51]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.973377875000000 4.973377875000000 b 4.973377875000000 0.000000000000000 4.973377875000000 c 4.973377875000000 4.973377875000000 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 Sm 0.12500000000000 0.12500000000000 0.62500000000000 150.360 4 Sm 0.12500000000000 0.62500000000000 0.12500000000000 150.360 5 Sm 0.12500000000000 0.12500000000000 0.12500000000000 150.360 6 Sm 0.62500000000000 0.12500000000000 0.12500000000000 150.360 7 O 0.32865510060283 0.89044829979906 0.89044829979906 15.999 8 O 0.89044829979906 0.89044829979906 0.89044829979906 15.999 9 O 0.89044829979906 0.32865510060283 0.89044829979906 15.999 10 O 0.35955170020094 0.35955170020094 0.92134489939717 15.999 11 O 0.89044829979906 0.89044829979906 0.32865510060283 15.999 12 O 0.35955170020094 0.92134489939717 0.35955170020094 15.999 13 O 0.35955170020094 0.35955170020094 0.35955170020094 15.999 14 O 0.92134489939717 0.35955170020094 0.35955170020094 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.946755749999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.946755749999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.946755749999999 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 Sm 0.37500000000000 0.87500000000000 0.62500000000000 150.360 > 9 10 Sm 0.37500000000000 0.62500000000000 0.87500000000000 150.360 > 10 11 Sm 0.12500000000000 0.62500000000000 0.62500000000000 150.360 > 11 12 Sm 0.12500000000000 0.87500000000000 0.87500000000000 150.360 > 12 13 Sm 0.37500000000000 0.37500000000000 0.12500000000000 150.360 > 9 14 Sm 0.37500000000000 0.12500000000000 0.37500000000000 150.360 > 10 15 Sm 0.12500000000000 0.12500000000000 0.12500000000000 150.360 > 11 16 Sm 0.12500000000000 0.37500000000000 0.37500000000000 150.360 > 12 17 Sm 0.87500000000000 0.87500000000000 0.12500000000000 150.360 > 9 18 Sm 0.87500000000000 0.62500000000000 0.37500000000000 150.360 > 10 19 Sm 0.62500000000000 0.62500000000000 0.12500000000000 150.360 > 11 20 Sm 0.62500000000000 0.87500000000000 0.37500000000000 150.360 > 12 21 Sm 0.87500000000000 0.37500000000000 0.62500000000000 150.360 > 9 22 Sm 0.87500000000000 0.12500000000000 0.87500000000000 150.360 > 10 23 Sm 0.62500000000000 0.12500000000000 0.62500000000000 150.360 > 11 24 Sm 0.62500000000000 0.37500000000000 0.87500000000000 150.360 > 12 25 O 0.39044829979906 0.10955170020094 0.60955170020094 15.999 > 25 26 O 0.39044829979906 0.39044829979906 0.89044829979906 15.999 > 26 27 O 0.10955170020094 0.39044829979906 0.60955170020094 15.999 > 27 28 O 0.64044829979906 0.14044829979906 0.85955170020094 15.999 > 28 29 O 0.10955170020094 0.10955170020094 0.89044829979906 15.999 > 29 30 O 0.14044829979906 0.85955170020094 0.64044829979906 15.999 > 30 31 O 0.35955170020094 0.85955170020094 0.85955170020094 15.999 > 31 32 O 0.85955170020094 0.14044829979906 0.64044829979906 15.999 > 32 33 O 0.39044829979906 0.60955170020094 0.10955170020094 15.999 > 25 34 O 0.39044829979906 0.89044829979906 0.39044829979906 15.999 > 26 35 O 0.10955170020094 0.89044829979906 0.10955170020094 15.999 > 27 36 O 0.64044829979906 0.64044829979906 0.35955170020094 15.999 > 28 37 O 0.10955170020094 0.60955170020094 0.39044829979906 15.999 > 29 38 O 0.14044829979906 0.35955170020094 0.14044829979906 15.999 > 30 39 O 0.35955170020094 0.35955170020094 0.35955170020094 15.999 > 31 40 O 0.85955170020094 0.64044829979906 0.14044829979906 15.999 > 32 41 O 0.89044829979906 0.10955170020094 0.10955170020094 15.999 > 25 42 O 0.89044829979906 0.39044829979906 0.39044829979906 15.999 > 26 43 O 0.60955170020094 0.39044829979906 0.10955170020094 15.999 > 27 44 O 0.14044829979906 0.14044829979906 0.35955170020094 15.999 > 28 45 O 0.60955170020094 0.10955170020094 0.39044829979906 15.999 > 29 46 O 0.64044829979906 0.85955170020094 0.14044829979906 15.999 > 30 47 O 0.85955170020094 0.85955170020094 0.35955170020094 15.999 > 31 48 O 0.35955170020094 0.14044829979906 0.14044829979906 15.999 > 32 49 O 0.89044829979906 0.60955170020094 0.60955170020094 15.999 > 25 50 O 0.89044829979906 0.89044829979906 0.89044829979906 15.999 > 26 51 O 0.60955170020094 0.89044829979906 0.60955170020094 15.999 > 27 52 O 0.14044829979906 0.64044829979906 0.85955170020094 15.999 > 28 53 O 0.60955170020094 0.60955170020094 0.89044829979906 15.999 > 29 54 O 0.64044829979906 0.35955170020094 0.64044829979906 15.999 > 30 55 O 0.85955170020094 0.35955170020094 0.85955170020094 15.999 > 31 56 O 0.35955170020094 0.64044829979906 0.64044829979906 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9121448 0.0000000 0.0000000 0.0000000 3.9121448 0.0000000 0.0000000 0.0000000 3.9121448 -------------------------- Born effective charges -------------------------- 1 Sr 2.5020220 0.0000000 0.0000000 0.0000000 2.5020220 0.0000000 0.0000000 0.0000000 2.5020220 2 Sr 2.5020220 0.0000000 0.0000000 0.0000000 2.5020220 0.0000000 0.0000000 0.0000000 2.5020220 3 Sm 3.7474856 0.6971219 -0.6971219 0.6971219 3.7474856 -0.6971219 -0.6971219 -0.6971219 3.7474856 4 Sm 3.7474856 -0.6971219 0.6971219 -0.6971219 3.7474856 -0.6971219 0.6971219 -0.6971219 3.7474856 5 Sm 3.7474856 0.6971219 0.6971219 0.6971219 3.7474856 0.6971219 0.6971219 0.6971219 3.7474856 6 Sm 3.7474856 -0.6971219 -0.6971219 -0.6971219 3.7474856 0.6971219 -0.6971219 0.6971219 3.7474856 7 O -2.4992483 -0.0606482 -0.0606482 -0.0606482 -2.4992483 0.0606482 -0.0606482 0.0606482 -2.4992483 8 O -2.4992483 0.0606482 0.0606482 0.0606482 -2.4992483 0.0606482 0.0606482 0.0606482 -2.4992483 9 O -2.4992483 -0.0606482 0.0606482 -0.0606482 -2.4992483 -0.0606482 0.0606482 -0.0606482 -2.4992483 10 O -2.4992483 0.0606482 -0.0606482 0.0606482 -2.4992483 -0.0606482 -0.0606482 -0.0606482 -2.4992483 11 O -2.4992483 0.0606482 -0.0606482 0.0606482 -2.4992483 -0.0606482 -0.0606482 -0.0606482 -2.4992483 12 O -2.4992483 -0.0606482 0.0606482 -0.0606482 -2.4992483 -0.0606482 0.0606482 -0.0606482 -2.4992483 13 O -2.4992483 0.0606482 0.0606482 0.0606482 -2.4992483 0.0606482 0.0606482 0.0606482 -2.4992483 14 O -2.4992483 -0.0606482 -0.0606482 -0.0606482 -2.4992483 0.0606482 -0.0606482 0.0606482 -2.4992483 ---------------------------------------------------------------------------- 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 (yyy) 0.00000003 (yyy) 0.00000003 (yyy) 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 23:33:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:33:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.973377875000000 4.973377875000000 b 4.973377875000000 0.000000000000000 4.973377875000000 c 4.973377875000000 4.973377875000000 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 Sm 0.12500000000000 0.12500000000000 0.62500000000000 150.360 4 Sm 0.12500000000000 0.62500000000000 0.12500000000000 150.360 5 Sm 0.12500000000000 0.12500000000000 0.12500000000000 150.360 6 Sm 0.62500000000000 0.12500000000000 0.12500000000000 150.360 7 O 0.32865510060283 0.89044829979906 0.89044829979906 15.999 8 O 0.89044829979906 0.89044829979906 0.89044829979906 15.999 9 O 0.89044829979906 0.32865510060283 0.89044829979906 15.999 10 O 0.35955170020094 0.35955170020094 0.92134489939717 15.999 11 O 0.89044829979906 0.89044829979906 0.32865510060283 15.999 12 O 0.35955170020094 0.92134489939717 0.35955170020094 15.999 13 O 0.35955170020094 0.35955170020094 0.35955170020094 15.999 14 O 0.92134489939717 0.35955170020094 0.35955170020094 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.946755749999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.946755749999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.946755749999999 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 Sm 0.37500000000000 0.87500000000000 0.62500000000000 150.360 > 9 10 Sm 0.37500000000000 0.62500000000000 0.87500000000000 150.360 > 10 11 Sm 0.12500000000000 0.62500000000000 0.62500000000000 150.360 > 11 12 Sm 0.12500000000000 0.87500000000000 0.87500000000000 150.360 > 12 13 Sm 0.37500000000000 0.37500000000000 0.12500000000000 150.360 > 9 14 Sm 0.37500000000000 0.12500000000000 0.37500000000000 150.360 > 10 15 Sm 0.12500000000000 0.12500000000000 0.12500000000000 150.360 > 11 16 Sm 0.12500000000000 0.37500000000000 0.37500000000000 150.360 > 12 17 Sm 0.87500000000000 0.87500000000000 0.12500000000000 150.360 > 9 18 Sm 0.87500000000000 0.62500000000000 0.37500000000000 150.360 > 10 19 Sm 0.62500000000000 0.62500000000000 0.12500000000000 150.360 > 11 20 Sm 0.62500000000000 0.87500000000000 0.37500000000000 150.360 > 12 21 Sm 0.87500000000000 0.37500000000000 0.62500000000000 150.360 > 9 22 Sm 0.87500000000000 0.12500000000000 0.87500000000000 150.360 > 10 23 Sm 0.62500000000000 0.12500000000000 0.62500000000000 150.360 > 11 24 Sm 0.62500000000000 0.37500000000000 0.87500000000000 150.360 > 12 25 O 0.39044829979906 0.10955170020094 0.60955170020094 15.999 > 25 26 O 0.39044829979906 0.39044829979906 0.89044829979906 15.999 > 26 27 O 0.10955170020094 0.39044829979906 0.60955170020094 15.999 > 27 28 O 0.64044829979906 0.14044829979906 0.85955170020094 15.999 > 28 29 O 0.10955170020094 0.10955170020094 0.89044829979906 15.999 > 29 30 O 0.14044829979906 0.85955170020094 0.64044829979906 15.999 > 30 31 O 0.35955170020094 0.85955170020094 0.85955170020094 15.999 > 31 32 O 0.85955170020094 0.14044829979906 0.64044829979906 15.999 > 32 33 O 0.39044829979906 0.60955170020094 0.10955170020094 15.999 > 25 34 O 0.39044829979906 0.89044829979906 0.39044829979906 15.999 > 26 35 O 0.10955170020094 0.89044829979906 0.10955170020094 15.999 > 27 36 O 0.64044829979906 0.64044829979906 0.35955170020094 15.999 > 28 37 O 0.10955170020094 0.60955170020094 0.39044829979906 15.999 > 29 38 O 0.14044829979906 0.35955170020094 0.14044829979906 15.999 > 30 39 O 0.35955170020094 0.35955170020094 0.35955170020094 15.999 > 31 40 O 0.85955170020094 0.64044829979906 0.14044829979906 15.999 > 32 41 O 0.89044829979906 0.10955170020094 0.10955170020094 15.999 > 25 42 O 0.89044829979906 0.39044829979906 0.39044829979906 15.999 > 26 43 O 0.60955170020094 0.39044829979906 0.10955170020094 15.999 > 27 44 O 0.14044829979906 0.14044829979906 0.35955170020094 15.999 > 28 45 O 0.60955170020094 0.10955170020094 0.39044829979906 15.999 > 29 46 O 0.64044829979906 0.85955170020094 0.14044829979906 15.999 > 30 47 O 0.85955170020094 0.85955170020094 0.35955170020094 15.999 > 31 48 O 0.35955170020094 0.14044829979906 0.14044829979906 15.999 > 32 49 O 0.89044829979906 0.60955170020094 0.60955170020094 15.999 > 25 50 O 0.89044829979906 0.89044829979906 0.89044829979906 15.999 > 26 51 O 0.60955170020094 0.89044829979906 0.60955170020094 15.999 > 27 52 O 0.14044829979906 0.64044829979906 0.85955170020094 15.999 > 28 53 O 0.60955170020094 0.60955170020094 0.89044829979906 15.999 > 29 54 O 0.64044829979906 0.35955170020094 0.64044829979906 15.999 > 30 55 O 0.85955170020094 0.35955170020094 0.85955170020094 15.999 > 31 56 O 0.35955170020094 0.64044829979906 0.64044829979906 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9121448 0.0000000 0.0000000 0.0000000 3.9121448 0.0000000 0.0000000 0.0000000 3.9121448 -------------------------- Born effective charges -------------------------- 1 Sr 2.5020220 0.0000000 0.0000000 0.0000000 2.5020220 0.0000000 0.0000000 0.0000000 2.5020220 2 Sr 2.5020220 0.0000000 0.0000000 0.0000000 2.5020220 0.0000000 0.0000000 0.0000000 2.5020220 3 Sm 3.7474856 0.6971219 -0.6971219 0.6971219 3.7474856 -0.6971219 -0.6971219 -0.6971219 3.7474856 4 Sm 3.7474856 -0.6971219 0.6971219 -0.6971219 3.7474856 -0.6971219 0.6971219 -0.6971219 3.7474856 5 Sm 3.7474856 0.6971219 0.6971219 0.6971219 3.7474856 0.6971219 0.6971219 0.6971219 3.7474856 6 Sm 3.7474856 -0.6971219 -0.6971219 -0.6971219 3.7474856 0.6971219 -0.6971219 0.6971219 3.7474856 7 O -2.4992483 -0.0606482 -0.0606482 -0.0606482 -2.4992483 0.0606482 -0.0606482 0.0606482 -2.4992483 8 O -2.4992483 0.0606482 0.0606482 0.0606482 -2.4992483 0.0606482 0.0606482 0.0606482 -2.4992483 9 O -2.4992483 -0.0606482 0.0606482 -0.0606482 -2.4992483 -0.0606482 0.0606482 -0.0606482 -2.4992483 10 O -2.4992483 0.0606482 -0.0606482 0.0606482 -2.4992483 -0.0606482 -0.0606482 -0.0606482 -2.4992483 11 O -2.4992483 0.0606482 -0.0606482 0.0606482 -2.4992483 -0.0606482 -0.0606482 -0.0606482 -2.4992483 12 O -2.4992483 -0.0606482 0.0606482 -0.0606482 -2.4992483 -0.0606482 0.0606482 -0.0606482 -2.4992483 13 O -2.4992483 0.0606482 0.0606482 0.0606482 -2.4992483 0.0606482 0.0606482 0.0606482 -2.4992483 14 O -2.4992483 -0.0606482 -0.0606482 -0.0606482 -2.4992483 0.0606482 -0.0606482 0.0606482 -2.4992483 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (yyy) 0.00000003 (yyy) 0.00000003 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] 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: 0.66, Number of G-points: 307, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 35 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 2.063 ( 0.000 0.000 0.000) 0.000 2.063 ( 0.000 -0.000 -0.000) 0.000 2.063 ( -0.000 -0.000 0.000) 0.000 3.572 ( 0.000 -0.000 -0.000) 0.000 3.572 ( 0.000 -0.000 0.000) 0.000 3.572 ( -0.000 0.000 0.000) 0.000 4.157 ( 0.000 0.000 0.000) 0.000 4.157 ( 0.000 0.000 0.000) 0.000 4.164 ( 0.000 0.000 0.000) 0.000 4.164 ( -0.000 0.000 0.000) 0.000 4.164 ( 0.000 0.000 -0.000) 0.000 6.051 ( -0.000 0.000 0.000) 0.000 6.051 ( 0.000 0.000 0.000) 0.000 6.051 ( -0.000 0.000 -0.000) 0.000 7.275 ( 0.000 0.000 0.000) 0.000 7.275 ( -0.000 0.000 0.000) 0.000 7.275 ( 0.000 0.000 -0.000) 0.000 7.641 ( 0.000 0.000 0.000) 0.000 7.995 ( 0.000 0.000 -0.000) 0.000 7.995 ( 0.000 0.000 -0.000) 0.000 7.995 ( -0.000 0.000 -0.000) 0.000 9.935 ( 0.000 0.000 -0.000) 0.000 9.935 ( -0.000 -0.000 -0.000) 0.000 9.935 ( 0.000 0.000 0.000) 0.000 10.428 ( 0.000 0.000 -0.000) 0.000 10.428 ( -0.000 0.000 -0.000) 0.000 10.624 ( -0.000 0.000 0.000) 0.000 10.624 ( 0.000 0.000 0.000) 0.000 11.215 ( 0.000 0.000 0.000) 0.000 11.215 ( -0.000 0.000 0.000) 0.000 11.215 ( 0.000 0.000 0.000) 0.000 11.519 ( 0.000 -0.000 0.000) 0.000 11.519 ( 0.000 0.000 0.000) 0.000 11.519 ( 0.000 0.000 0.000) 0.000 13.802 ( 0.000 0.000 -0.000) 0.000 14.627 ( 0.000 -0.000 0.000) 0.000 14.627 ( 0.000 0.000 0.000) 0.000 14.627 ( 0.000 0.000 0.000) 0.000 15.890 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( -13.914 13.914 13.914) 24.100 0.487 ( -13.914 13.914 13.914) 24.100 1.040 ( -30.703 30.703 30.703) 53.180 2.072 ( -0.538 0.538 0.538) 0.932 2.159 ( -5.314 5.314 5.314) 9.205 2.159 ( -5.314 5.314 5.314) 9.205 3.588 ( -0.883 0.883 0.883) 1.529 3.588 ( -0.883 0.883 0.883) 1.529 3.673 ( -5.479 5.479 5.479) 9.489 3.838 ( 9.571 -9.571 -9.571) 16.578 3.838 ( 9.571 -9.571 -9.571) 16.578 4.111 ( 2.942 -2.942 -2.942) 5.096 4.446 ( -7.525 7.525 7.525) 13.034 4.446 ( -7.525 7.525 7.525) 13.034 6.022 ( 1.737 -1.737 -1.737) 3.009 6.022 ( 1.737 -1.737 -1.737) 3.009 6.183 ( 3.506 -3.506 -3.506) 6.073 7.327 ( -3.248 3.248 3.248) 5.625 7.327 ( -3.248 3.248 3.248) 5.625 7.561 ( 4.550 -4.550 -4.550) 7.881 8.011 ( -0.874 0.874 0.874) 1.513 8.066 ( -4.170 4.170 4.170) 7.222 8.066 ( -4.170 4.170 4.170) 7.222 9.905 ( 1.949 -1.949 -1.949) 3.375 9.905 ( 1.949 -1.949 -1.949) 3.375 9.956 ( -1.227 1.227 1.227) 2.125 10.063 ( -5.111 5.111 5.111) 8.853 10.407 ( 1.330 -1.330 -1.330) 2.303 10.407 ( 1.330 -1.330 -1.330) 2.303 10.577 ( 2.599 -2.599 -2.599) 4.502 10.577 ( 2.599 -2.599 -2.599) 4.502 11.243 ( -1.667 1.667 1.667) 2.888 11.243 ( -1.667 1.667 1.667) 2.888 11.539 ( -1.114 1.114 1.114) 1.930 11.539 ( -1.114 1.114 1.114) 1.930 11.552 ( -1.892 1.892 1.892) 3.278 13.801 ( 0.048 -0.048 -0.048) 0.082 14.612 ( 0.898 -0.898 -0.898) 1.556 14.612 ( 0.898 -0.898 -0.898) 1.556 14.634 ( -0.334 0.334 0.334) 0.578 15.610 ( 3.178 -3.178 -3.178) 5.504 15.863 ( 1.555 -1.555 -1.555) 2.693 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( -11.932 11.932 11.932) 20.667 0.921 ( -11.932 11.932 11.932) 20.667 2.043 ( -28.876 28.876 28.876) 50.015 2.095 ( -0.763 0.763 0.763) 1.321 2.362 ( -5.682 5.682 5.682) 9.842 2.362 ( -5.682 5.682 5.682) 9.842 3.493 ( 8.177 -8.177 -8.177) 14.164 3.493 ( 8.177 -8.177 -8.177) 14.164 3.688 ( -2.880 2.880 2.880) 4.988 3.688 ( -2.880 2.880 2.880) 4.988 3.890 ( -4.013 4.013 4.013) 6.951 4.017 ( -0.715 0.715 0.715) 1.238 4.651 ( -4.462 4.462 4.462) 7.728 4.651 ( -4.462 4.462 4.462) 7.728 5.933 ( 3.542 -3.542 -3.542) 6.134 5.933 ( 3.542 -3.542 -3.542) 6.134 5.989 ( 8.328 -8.328 -8.328) 14.424 7.358 ( 7.102 -7.102 -7.102) 12.301 7.507 ( -7.631 7.631 7.631) 13.218 7.507 ( -7.631 7.631 7.631) 13.218 8.050 ( -1.355 1.355 1.355) 2.347 8.268 ( -7.693 7.693 7.693) 13.325 8.268 ( -7.693 7.693 7.693) 13.325 9.789 ( 5.244 -5.244 -5.244) 9.084 9.789 ( 5.244 -5.244 -5.244) 9.084 10.010 ( -1.862 1.862 1.862) 3.225 10.297 ( -8.403 8.403 8.403) 14.554 10.332 ( 3.294 -3.294 -3.294) 5.705 10.332 ( 3.294 -3.294 -3.294) 5.705 10.470 ( 3.372 -3.372 -3.372) 5.840 10.470 ( 3.372 -3.372 -3.372) 5.840 11.322 ( -2.908 2.908 2.908) 5.036 11.322 ( -2.908 2.908 2.908) 5.036 11.585 ( -1.457 1.457 1.457) 2.524 11.585 ( -1.457 1.457 1.457) 2.524 11.634 ( -2.766 2.766 2.766) 4.790 13.802 ( -0.145 0.145 0.145) 0.252 14.571 ( 1.447 -1.447 -1.447) 2.507 14.571 ( 1.447 -1.447 -1.447) 2.507 14.638 ( 0.357 -0.357 -0.357) 0.619 15.476 ( 4.321 -4.321 -4.321) 7.485 15.789 ( 2.764 -2.764 -2.764) 4.788 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( -9.884 9.884 9.884) 17.119 1.287 ( -9.884 9.884 9.884) 17.119 2.119 ( -0.614 0.614 0.614) 1.063 2.464 ( 0.344 -0.344 -0.344) 0.595 2.464 ( 0.344 -0.344 -0.344) 0.595 2.929 ( -22.399 22.399 22.399) 38.796 3.261 ( 4.843 -4.843 -4.843) 8.388 3.261 ( 4.843 -4.843 -4.843) 8.388 3.855 ( -6.563 6.563 6.563) 11.368 3.855 ( -6.563 6.563 6.563) 11.368 3.858 ( -0.241 0.241 0.241) 0.417 4.258 ( -8.377 8.377 8.377) 14.509 4.733 ( -0.359 0.359 0.359) 0.622 4.733 ( -0.359 0.359 0.359) 0.622 5.615 ( 13.878 -13.878 -13.878) 24.037 5.802 ( 3.872 -3.872 -3.872) 6.706 5.802 ( 3.872 -3.872 -3.872) 6.706 7.122 ( 6.427 -6.427 -6.427) 11.131 7.827 ( -10.928 10.928 10.928) 18.928 7.827 ( -10.928 10.928 10.928) 18.928 8.094 ( -1.206 1.206 1.206) 2.090 8.560 ( -9.332 9.332 9.332) 16.163 8.560 ( -9.332 9.332 9.332) 16.163 9.544 ( 9.222 -9.222 -9.222) 15.972 9.544 ( 9.222 -9.222 -9.222) 15.972 10.071 ( -1.621 1.621 1.621) 2.807 10.183 ( 5.222 -5.222 -5.222) 9.044 10.183 ( 5.222 -5.222 -5.222) 9.044 10.379 ( 1.887 -1.887 -1.887) 3.269 10.379 ( 1.887 -1.887 -1.887) 3.269 10.587 ( -8.164 8.164 8.164) 14.140 11.424 ( -2.914 2.914 2.914) 5.047 11.424 ( -2.914 2.914 2.914) 5.047 11.628 ( -1.023 1.023 1.023) 1.772 11.628 ( -1.023 1.023 1.023) 1.772 11.721 ( -2.205 2.205 2.205) 3.819 13.813 ( -0.567 0.567 0.567) 0.982 14.522 ( 1.347 -1.347 -1.347) 2.333 14.522 ( 1.347 -1.347 -1.347) 2.333 14.595 ( 2.257 -2.257 -2.257) 3.909 15.359 ( 2.238 -2.238 -2.238) 3.877 15.688 ( 3.096 -3.096 -3.096) 5.363 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( -5.228 5.228 5.228) 9.055 1.557 ( -5.228 5.228 5.228) 9.055 2.134 ( -0.228 0.228 0.228) 0.396 2.375 ( 3.135 -3.135 -3.135) 5.430 2.375 ( 3.135 -3.135 -3.135) 5.430 3.172 ( 0.936 -0.936 -0.936) 1.621 3.172 ( 0.936 -0.936 -0.936) 1.621 3.361 ( -3.572 3.572 3.572) 6.186 4.070 ( -4.768 4.768 4.768) 8.258 4.070 ( -4.768 4.768 4.768) 8.258 4.124 ( -13.868 13.868 13.868) 24.021 4.455 ( -1.996 1.996 1.996) 3.456 4.692 ( 1.860 -1.860 -1.860) 3.221 4.692 ( 1.860 -1.860 -1.860) 3.221 5.116 ( 13.280 -13.280 -13.280) 23.002 5.704 ( 1.619 -1.619 -1.619) 2.803 5.704 ( 1.619 -1.619 -1.619) 2.803 6.962 ( 2.667 -2.667 -2.667) 4.620 8.124 ( -0.480 0.480 0.480) 0.832 8.161 ( -6.971 6.971 6.971) 12.075 8.161 ( -6.971 6.971 6.971) 12.075 8.868 ( -8.913 8.913 8.913) 15.438 8.868 ( -8.913 8.913 8.913) 15.438 9.200 ( 10.521 -10.521 -10.521) 18.223 9.200 ( 10.521 -10.521 -10.521) 18.223 10.029 ( 3.043 -3.043 -3.043) 5.270 10.029 ( 3.043 -3.043 -3.043) 5.270 10.111 ( -0.636 0.636 0.636) 1.101 10.340 ( 0.560 -0.560 -0.560) 0.969 10.340 ( 0.560 -0.560 -0.560) 0.969 10.794 ( -3.515 3.515 3.515) 6.088 11.500 ( -1.310 1.310 1.310) 2.270 11.500 ( -1.310 1.310 1.310) 2.270 11.650 ( -0.267 0.267 0.267) 0.463 11.650 ( -0.267 0.267 0.267) 0.463 11.772 ( -0.759 0.759 0.759) 1.315 13.834 ( -0.483 0.483 0.483) 0.836 14.489 ( 0.552 -0.552 -0.552) 0.956 14.489 ( 0.552 -0.552 -0.552) 0.956 14.515 ( 1.763 -1.763 -1.763) 3.053 15.327 ( 0.057 -0.057 -0.057) 0.099 15.602 ( 1.634 -1.634 -1.634) 2.830 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 0.000 -0.000 26.762) 26.762 0.618 ( 0.000 -0.000 26.762) 26.762 1.144 ( 0.000 -0.000 50.552) 50.552 2.133 ( 0.000 -0.000 5.382) 5.382 2.133 ( 0.000 -0.000 5.382) 5.382 2.186 ( 0.000 -0.000 10.495) 10.495 3.620 ( 0.000 -0.000 4.546) 4.546 3.620 ( 0.000 -0.000 4.546) 4.546 3.655 ( -0.000 0.000 -21.134) 21.134 3.656 ( 0.000 -0.000 6.675) 6.675 4.109 ( -0.000 0.000 -4.758) 4.758 4.109 ( -0.000 0.000 -4.758) 4.758 4.120 ( -0.000 0.000 -3.346) 3.346 4.626 ( 0.000 -0.000 18.051) 18.051 6.009 ( -0.000 0.000 -3.901) 3.901 6.009 ( -0.000 0.000 -3.901) 3.901 6.173 ( -0.000 0.000 -5.676) 5.676 7.343 ( 0.000 -0.000 4.943) 4.943 7.343 ( 0.000 -0.000 4.943) 4.943 7.533 ( -0.000 0.000 -9.434) 9.434 8.061 ( 0.000 -0.000 6.548) 6.548 8.061 ( 0.000 -0.000 6.548) 6.548 8.089 ( 0.000 -0.000 8.233) 8.233 9.917 ( -0.000 0.000 -1.619) 1.619 9.917 ( -0.000 0.000 -1.619) 1.619 9.927 ( -0.000 0.000 -0.689) 0.689 9.971 ( -0.000 0.000 -0.823) 0.823 10.412 ( -0.000 0.000 -1.363) 1.363 10.533 ( 0.000 -0.000 9.566) 9.566 10.545 ( -0.000 0.000 -6.859) 6.859 10.575 ( -0.000 0.000 -4.309) 4.309 11.243 ( 0.000 -0.000 2.446) 2.446 11.243 ( 0.000 -0.000 2.446) 2.446 11.524 ( 0.000 -0.000 0.490) 0.490 11.524 ( 0.000 -0.000 0.490) 0.490 11.610 ( 0.000 -0.000 7.719) 7.719 13.802 ( 0.000 -0.000 0.138) 0.138 14.592 ( -0.000 0.000 -3.065) 3.065 14.592 ( -0.000 0.000 -3.065) 3.065 14.670 ( 0.000 -0.000 3.688) 3.688 15.576 ( -0.000 0.000 -7.851) 7.851 15.853 ( -0.000 0.000 -3.426) 3.426 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( -3.351 3.351 24.946) 25.392 0.967 ( -4.896 4.896 22.739) 23.770 1.887 ( -15.986 15.986 39.126) 45.188 2.159 ( 2.159 -2.159 5.931) 6.671 2.281 ( -6.830 6.830 8.187) 12.662 2.374 ( -3.343 3.343 10.989) 11.963 3.405 ( 2.927 -2.927 -16.177) 16.698 3.638 ( 0.867 -0.867 3.847) 4.038 3.675 ( 3.479 -3.479 4.245) 6.498 3.807 ( 7.665 -7.665 0.349) 10.846 3.857 ( -6.262 6.262 9.596) 13.058 4.022 ( 1.604 -1.604 -4.649) 5.173 4.325 ( -11.301 11.301 -7.709) 17.745 4.820 ( -0.788 0.788 13.801) 13.846 5.924 ( 2.363 -2.363 -7.246) 7.979 5.936 ( 1.519 -1.519 -6.063) 6.432 6.054 ( 4.222 -4.222 -7.406) 9.513 7.365 ( 3.414 -3.414 -12.707) 13.593 7.446 ( -4.569 4.569 4.900) 8.109 7.454 ( -5.093 5.093 6.509) 9.708 8.117 ( 1.955 -1.955 9.327) 9.729 8.189 ( -3.136 3.136 9.521) 10.503 8.280 ( -5.011 5.011 13.294) 15.065 9.823 ( 4.333 -4.333 -4.452) 7.574 9.852 ( 3.367 -3.367 -3.609) 5.975 9.970 ( -2.584 2.584 -0.121) 3.656 10.050 ( -7.042 7.042 -4.351) 10.868 10.370 ( 2.092 -2.092 -2.323) 3.761 10.440 ( 1.136 -1.136 -8.720) 8.867 10.492 ( 2.015 -2.015 -5.477) 6.174 10.596 ( 5.196 -5.196 15.922) 17.536 11.299 ( -1.906 1.906 3.550) 4.458 11.303 ( -2.107 2.107 3.369) 4.498 11.546 ( -1.289 1.289 0.537) 1.900 11.550 ( -1.642 1.642 0.530) 2.381 11.706 ( 0.351 -0.351 9.560) 9.573 13.808 ( -0.049 0.049 1.000) 1.002 14.544 ( 0.490 -0.490 -4.679) 4.730 14.548 ( 0.268 -0.268 -4.064) 4.082 14.708 ( 1.114 -1.114 5.125) 5.361 15.456 ( 1.342 -1.342 -10.174) 10.349 15.790 ( 1.242 -1.242 -5.056) 5.352 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( -3.643 3.643 23.060) 23.628 1.310 ( -5.117 5.117 17.981) 19.382 2.176 ( 1.965 -1.965 5.119) 5.825 2.391 ( -7.379 7.379 2.404) 10.709 2.504 ( 0.893 -0.893 5.301) 5.449 2.797 ( -16.261 16.261 31.695) 39.159 3.197 ( 1.923 -1.923 -8.911) 9.316 3.446 ( 10.020 -10.020 -2.442) 14.379 3.688 ( -3.046 3.046 1.334) 4.509 3.873 ( 1.736 -1.736 -2.563) 3.549 3.920 ( -3.529 3.529 12.389) 13.356 4.196 ( -7.969 7.969 11.075) 15.800 4.445 ( -8.613 8.613 -10.111) 15.831 4.942 ( 2.012 -2.012 9.254) 9.681 5.707 ( 8.006 -8.006 -13.585) 17.685 5.816 ( 2.279 -2.279 -7.051) 7.753 5.848 ( 5.878 -5.878 -5.659) 10.056 7.129 ( 3.977 -3.977 -13.197) 14.346 7.660 ( -10.006 10.006 3.758) 14.641 7.732 ( -11.023 11.023 10.348) 18.711 8.184 ( 2.475 -2.475 11.186) 11.721 8.399 ( -6.151 6.151 8.281) 12.011 8.586 ( -6.726 6.726 16.939) 19.427 9.611 ( 8.335 -8.335 -8.505) 14.535 9.676 ( 7.464 -7.464 -6.179) 12.231 10.025 ( -2.582 2.582 -0.874) 3.755 10.093 ( -2.840 2.840 -9.950) 10.730 10.259 ( 4.795 -4.795 -3.926) 7.836 10.329 ( -0.143 0.143 -7.496) 7.499 10.393 ( 1.469 -1.469 -3.950) 4.463 10.713 ( 2.253 -2.253 19.900) 20.153 11.397 ( -2.576 2.576 3.322) 4.930 11.397 ( -2.778 2.778 4.024) 5.623 11.585 ( -1.679 1.679 0.071) 2.376 11.600 ( -2.133 2.133 0.496) 3.057 11.794 ( 1.294 -1.294 8.703) 8.894 13.829 ( -0.003 0.003 2.725) 2.725 14.466 ( 0.650 -0.650 -6.694) 6.757 14.497 ( 0.049 -0.049 -3.992) 3.992 14.722 ( 3.413 -3.413 5.783) 7.533 15.320 ( 0.192 -0.192 -9.291) 9.295 15.692 ( 1.817 -1.817 -5.931) 6.464 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( -3.009 3.009 11.645) 12.398 1.613 ( -1.724 1.724 20.570) 20.714 2.185 ( 1.817 -1.817 4.181) 4.907 2.438 ( 2.481 -2.481 -0.726) 3.583 2.452 ( 5.520 -5.520 0.966) 7.866 3.144 ( -2.106 2.106 0.394) 3.004 3.254 ( 5.434 -5.434 -1.114) 7.765 3.323 ( -4.929 4.929 8.456) 10.958 3.812 ( -8.673 8.673 -3.037) 12.636 4.010 ( -10.952 10.952 15.188) 21.693 4.085 ( -1.636 1.636 0.340) 2.339 4.440 ( -4.052 4.052 4.906) 7.544 4.550 ( -7.254 7.254 1.918) 10.437 4.909 ( 7.692 -7.692 3.093) 11.309 5.286 ( 13.758 -13.758 -13.259) 23.545 5.696 ( 1.237 -1.237 -6.453) 6.686 5.708 ( 2.211 -2.211 -2.749) 4.164 6.929 ( 1.138 -1.138 -10.611) 10.733 7.938 ( -11.450 11.450 0.204) 16.195 8.125 ( -9.999 9.999 12.882) 19.129 8.250 ( 3.010 -3.010 11.097) 11.885 8.616 ( -8.446 8.446 1.244) 12.009 8.933 ( -6.496 6.496 17.454) 19.724 9.268 ( 11.822 -11.822 -11.061) 20.047 9.400 ( 10.292 -10.292 -6.108) 15.784 9.993 ( 0.331 -0.331 -8.576) 8.588 10.055 ( -1.533 1.533 -3.133) 3.810 10.098 ( 4.315 -4.315 -3.413) 6.992 10.284 ( -1.896 1.896 -5.530) 6.146 10.344 ( 0.387 -0.387 -1.483) 1.581 10.885 ( 1.519 -1.519 15.373) 15.523 11.477 ( -1.731 1.731 1.687) 2.973 11.492 ( -1.641 1.641 3.005) 3.797 11.619 ( -1.522 1.522 -0.359) 2.182 11.650 ( -1.201 1.201 1.157) 2.055 11.833 ( 2.334 -2.334 5.578) 6.481 13.865 ( 0.536 -0.536 4.310) 4.376 14.376 ( -0.321 0.321 -7.980) 7.993 14.464 ( -0.635 0.635 -2.741) 2.885 14.687 ( 5.068 -5.068 6.082) 9.400 15.262 ( -2.554 2.554 -6.229) 7.201 15.592 ( 0.991 -0.991 -5.287) 5.470 ======================= Grid point 14 (10/35) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 4.893 -4.893 -0.311) 6.926 1.759 ( 7.169 -7.169 12.476) 16.076 2.197 ( 2.135 -2.135 5.768) 6.511 2.384 ( 0.977 -0.977 3.779) 4.024 2.397 ( 0.617 -0.617 4.969) 5.045 3.159 ( 1.974 -1.974 -1.948) 3.403 3.211 ( -0.703 0.703 3.993) 4.115 3.382 ( 0.255 -0.255 0.172) 0.400 3.966 ( -8.608 8.608 -7.255) 14.172 3.984 ( 1.878 -1.878 -13.673) 13.928 4.300 ( 10.351 -10.351 -4.758) 15.393 4.473 ( -3.018 3.018 1.126) 4.414 4.688 ( 7.657 -7.657 -3.077) 11.257 4.798 ( -4.090 4.090 14.740) 15.834 5.058 ( -2.012 2.012 9.365) 9.787 5.635 ( -2.024 2.024 -5.212) 5.947 5.686 ( -1.206 1.206 0.151) 1.712 6.871 ( -4.123 4.123 -5.117) 7.757 8.111 ( -3.551 3.551 -0.640) 5.062 8.253 ( 4.931 -4.931 1.394) 7.112 8.260 ( 6.473 -6.473 0.136) 9.155 8.871 ( 9.811 -9.811 -11.875) 18.263 8.904 ( -16.563 16.563 2.791) 23.589 9.100 ( 11.257 -11.257 -4.860) 16.645 9.264 ( -4.456 4.456 17.923) 18.998 9.969 ( -3.552 3.552 -0.770) 5.082 10.003 ( -0.010 0.010 -0.083) 0.084 10.069 ( -1.947 1.947 -4.110) 4.947 10.281 ( -2.646 2.646 -4.172) 5.604 10.333 ( -0.129 0.129 -0.258) 0.316 10.939 ( 5.924 -5.924 8.312) 11.802 11.500 ( 0.135 -0.135 -0.943) 0.962 11.518 ( 0.949 -0.949 0.200) 1.357 11.649 ( -1.013 1.013 0.328) 1.470 11.657 ( 1.342 -1.342 -0.302) 1.921 11.830 ( 2.237 -2.237 3.761) 4.914 13.882 ( 2.209 -2.209 3.609) 4.773 14.332 ( -3.484 3.484 -6.457) 8.122 14.468 ( -1.453 1.453 -0.896) 2.242 14.664 ( 3.608 -3.608 7.897) 9.402 15.262 ( -2.774 2.774 -5.673) 6.898 15.557 ( -2.021 2.021 -2.117) 3.556 ======================= Grid point 15 (11/35) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 10.621 -10.621 -6.314) 16.293 1.593 ( 14.837 -14.837 5.875) 21.790 2.198 ( 3.517 -3.517 5.864) 7.689 2.454 ( -1.214 1.214 1.777) 2.471 2.481 ( -0.248 0.248 4.129) 4.144 3.130 ( -2.630 2.630 -2.420) 4.437 3.199 ( 12.282 -12.282 -6.107) 18.412 3.311 ( 1.251 -1.251 4.140) 4.502 3.778 ( 2.383 -2.383 -11.915) 12.382 3.921 ( 7.201 -7.201 -1.689) 10.323 3.967 ( 2.215 -2.215 -6.547) 7.258 4.428 ( 3.672 -3.672 -4.652) 6.972 4.494 ( 4.569 -4.569 -7.353) 9.789 4.969 ( 3.174 -3.174 11.804) 12.629 5.446 ( -13.752 13.752 13.253) 23.535 5.690 ( -6.450 6.450 -1.836) 9.305 5.755 ( -4.174 4.174 1.412) 6.069 6.990 ( -8.400 8.400 0.184) 11.881 7.970 ( 11.660 -11.660 -7.641) 18.174 7.981 ( 12.256 -12.256 -6.051) 18.358 8.164 ( 2.107 -2.107 1.803) 3.483 8.570 ( 7.285 -7.285 -9.972) 14.339 8.775 ( 12.021 -12.021 -5.998) 18.027 9.323 ( -14.946 14.946 5.271) 21.785 9.551 ( -4.994 4.994 14.191) 15.851 10.034 ( -1.953 1.953 -4.726) 5.474 10.097 ( -5.539 5.539 2.022) 8.091 10.111 ( -4.334 4.334 3.157) 6.895 10.312 ( -3.642 3.642 -2.464) 5.710 10.345 ( -1.259 1.259 -0.178) 1.789 10.814 ( 10.966 -10.966 4.551) 16.163 11.447 ( 2.349 -2.349 -3.170) 4.591 11.467 ( 2.768 -2.768 -1.283) 4.119 11.604 ( 1.248 -1.248 -2.558) 3.108 11.659 ( 0.535 -0.535 0.353) 0.834 11.806 ( 3.586 -3.586 2.747) 5.767 13.853 ( 2.577 -2.577 1.684) 4.015 14.380 ( -5.449 5.449 -3.914) 8.643 14.505 ( -1.936 1.936 0.534) 2.790 14.693 ( 2.366 -2.366 7.873) 8.554 15.274 ( -4.118 4.118 -4.219) 7.192 15.625 ( -4.194 4.194 0.477) 5.950 ======================= Grid point 16 (12/35) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( 12.596 -12.596 -5.682) 18.697 1.276 ( 17.712 -17.712 3.064) 25.235 2.178 ( 3.719 -3.719 5.199) 7.395 2.350 ( 14.724 -14.724 -10.996) 23.547 2.386 ( 4.593 -4.593 -5.996) 8.840 2.627 ( 21.619 -21.619 -1.127) 30.595 3.263 ( -9.904 9.904 0.483) 14.014 3.454 ( -7.062 7.062 3.676) 10.643 3.641 ( 1.318 -1.318 -5.220) 5.543 3.819 ( 5.039 -5.039 -0.631) 7.155 3.954 ( -1.401 1.401 7.948) 8.191 4.147 ( 13.415 -13.415 -1.804) 19.057 4.418 ( -4.225 4.225 -13.706) 14.952 4.925 ( 8.295 -8.295 4.773) 12.665 5.807 ( -8.974 8.974 2.626) 12.961 5.844 ( -6.617 6.617 0.846) 9.397 5.911 ( -7.103 7.103 4.576) 11.038 7.216 ( -9.827 9.827 2.019) 14.043 7.625 ( 10.674 -10.674 -5.574) 16.092 7.661 ( 10.905 -10.905 -3.028) 15.716 8.127 ( 3.568 -3.568 2.981) 5.861 8.305 ( 7.082 -7.082 -7.843) 12.721 8.453 ( 11.206 -11.206 -4.018) 16.349 9.649 ( -9.846 9.846 2.796) 14.202 9.780 ( -3.969 3.969 7.803) 9.612 10.002 ( -0.083 0.083 -3.905) 3.907 10.183 ( -1.691 1.691 -3.466) 4.211 10.259 ( -4.902 4.902 2.134) 7.254 10.397 ( -3.620 3.620 0.234) 5.125 10.400 ( -4.968 4.968 0.788) 7.070 10.609 ( 10.549 -10.549 4.954) 15.720 11.348 ( 2.918 -2.918 -2.957) 5.077 11.379 ( 3.593 -3.593 -1.106) 5.200 11.555 ( 0.694 -0.694 -2.248) 2.454 11.634 ( 1.871 -1.871 0.104) 2.648 11.729 ( 4.858 -4.858 0.955) 6.936 13.820 ( 1.404 -1.404 0.597) 2.073 14.467 ( -4.886 4.886 -1.854) 7.154 14.557 ( -1.845 1.845 0.837) 2.740 14.704 ( 2.497 -2.497 3.515) 4.982 15.370 ( -6.521 6.521 -0.546) 9.238 15.730 ( -4.196 4.196 0.849) 5.995 ======================= Grid point 17 (13/35) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 14.609 -14.609 0.000) 20.660 0.878 ( 19.166 -19.166 0.000) 27.105 1.641 ( 34.137 -34.137 0.000) 48.276 2.140 ( 3.165 -3.165 0.000) 4.476 2.207 ( 5.673 -5.673 0.000) 8.023 2.331 ( 9.882 -9.882 0.000) 13.975 3.536 ( -13.241 13.241 0.000) 18.725 3.591 ( 0.803 -0.803 0.000) 1.136 3.611 ( -2.236 2.236 0.000) 3.162 3.786 ( -3.811 3.811 0.000) 5.389 3.823 ( 10.990 -10.990 0.000) 15.542 4.093 ( -2.632 2.632 0.000) 3.722 4.366 ( 0.385 -0.385 0.000) 0.545 4.731 ( 11.058 -11.058 0.000) 15.639 5.958 ( -4.649 4.649 0.000) 6.574 5.970 ( -3.989 3.989 0.000) 5.642 6.100 ( -6.100 6.100 0.000) 8.627 7.403 ( 6.346 -6.346 0.000) 8.975 7.435 ( -2.354 2.354 0.000) 3.329 7.444 ( 1.451 -1.451 0.000) 2.052 8.073 ( 3.287 -3.287 0.000) 4.648 8.111 ( 5.146 -5.146 0.000) 7.278 8.205 ( 8.713 -8.713 0.000) 12.322 9.829 ( -5.268 5.268 0.000) 7.450 9.891 ( -2.152 2.152 0.000) 3.043 9.966 ( 0.926 -0.926 0.000) 1.309 10.115 ( 4.049 -4.049 0.000) 5.726 10.360 ( -3.164 3.164 0.000) 4.475 10.483 ( 4.029 -4.029 0.000) 5.698 10.499 ( -4.655 4.655 0.000) 6.583 10.518 ( -4.390 4.390 0.000) 6.209 11.270 ( 2.333 -2.333 0.000) 3.299 11.294 ( 3.215 -3.215 0.000) 4.547 11.528 ( 0.447 -0.447 0.000) 0.633 11.585 ( 2.329 -2.329 0.000) 3.294 11.627 ( 4.359 -4.359 0.000) 6.165 13.804 ( 0.378 -0.378 0.000) 0.534 14.550 ( -3.429 3.429 0.000) 4.849 14.599 ( -1.300 1.300 0.000) 1.838 14.671 ( 1.929 -1.929 0.000) 2.728 15.517 ( -6.062 6.062 0.000) 8.573 15.819 ( -3.112 3.112 0.000) 4.401 ======================= Grid point 20 (14/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 0.000 -0.000 22.645) 22.645 1.176 ( 0.000 -0.000 22.645) 22.645 2.245 ( 0.000 -0.000 47.664) 47.664 2.248 ( 0.000 -0.000 3.940) 3.940 2.248 ( 0.000 -0.000 3.940) 3.940 2.494 ( 0.000 -0.000 16.135) 16.135 3.283 ( -0.000 0.000 -10.660) 10.660 3.792 ( 0.000 -0.000 10.724) 10.724 3.792 ( 0.000 -0.000 10.724) 10.724 3.841 ( 0.000 -0.000 8.719) 8.719 3.966 ( -0.000 0.000 -7.388) 7.388 3.966 ( -0.000 0.000 -7.388) 7.388 4.008 ( -0.000 0.000 -6.679) 6.679 4.938 ( 0.000 -0.000 9.347) 9.347 5.870 ( -0.000 0.000 -8.612) 8.612 5.870 ( -0.000 0.000 -8.612) 8.612 6.014 ( -0.000 0.000 -7.581) 7.581 7.234 ( -0.000 0.000 -16.873) 16.873 7.424 ( 0.000 -0.000 1.325) 1.325 7.424 ( 0.000 -0.000 1.325) 1.325 8.318 ( 0.000 -0.000 16.263) 16.263 8.318 ( 0.000 -0.000 16.263) 16.263 8.351 ( 0.000 -0.000 14.858) 14.858 9.862 ( -0.000 0.000 -3.304) 3.304 9.862 ( -0.000 0.000 -3.304) 3.304 9.900 ( -0.000 0.000 -2.015) 2.015 9.924 ( -0.000 0.000 -3.435) 3.435 10.333 ( -0.000 0.000 -11.567) 11.567 10.369 ( -0.000 0.000 -2.469) 2.469 10.439 ( -0.000 0.000 -7.445) 7.445 10.846 ( 0.000 -0.000 17.706) 17.706 11.321 ( 0.000 -0.000 4.386) 4.386 11.321 ( 0.000 -0.000 4.386) 4.386 11.542 ( 0.000 -0.000 1.122) 1.122 11.542 ( 0.000 -0.000 1.122) 1.122 11.826 ( 0.000 -0.000 10.349) 10.349 13.824 ( 0.000 -0.000 2.428) 2.428 14.498 ( -0.000 0.000 -5.155) 5.155 14.498 ( -0.000 0.000 -5.155) 5.155 14.783 ( 0.000 -0.000 6.243) 6.243 15.333 ( -0.000 0.000 -13.413) 13.413 15.736 ( -0.000 0.000 -6.940) 6.940 ======================= Grid point 21 (15/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( -2.244 2.244 18.360) 18.632 1.487 ( -5.148 5.148 21.869) 23.049 2.267 ( 1.352 -1.352 3.040) 3.592 2.297 ( -2.504 2.504 3.236) 4.797 2.652 ( 2.482 -2.482 14.077) 14.507 2.883 ( -9.522 9.522 38.278) 40.577 3.177 ( 2.425 -2.425 -3.115) 4.633 3.639 ( 10.772 -10.772 -5.217) 16.102 3.778 ( 5.510 -5.510 7.730) 10.976 3.852 ( 0.393 -0.393 -5.795) 5.821 3.976 ( -2.135 2.135 8.263) 8.797 4.131 ( -8.530 8.530 10.172) 15.780 4.137 ( -10.479 10.479 -4.929) 15.617 5.026 ( -0.826 0.826 3.951) 4.120 5.707 ( 4.775 -4.775 -11.757) 13.558 5.753 ( 0.808 -0.808 -10.159) 10.223 5.898 ( 3.578 -3.578 -5.070) 7.163 7.012 ( 1.616 -1.616 -18.353) 18.495 7.494 ( -5.973 5.973 -0.469) 8.460 7.541 ( -9.899 9.899 1.047) 14.038 8.423 ( 4.280 -4.280 16.945) 17.993 8.504 ( 0.751 -0.751 17.571) 17.603 8.642 ( -5.804 5.804 18.348) 20.100 9.708 ( 7.079 -7.079 -5.784) 11.562 9.751 ( 5.051 -5.051 -5.208) 8.840 9.928 ( -2.966 2.966 -6.239) 7.518 9.937 ( -3.266 3.266 -3.432) 5.754 10.210 ( -1.019 1.019 -11.064) 11.158 10.306 ( 2.997 -2.997 -3.517) 5.507 10.352 ( 0.056 -0.056 -6.119) 6.119 11.014 ( 3.302 -3.302 20.153) 20.687 11.393 ( -1.580 1.580 4.515) 5.037 11.394 ( -1.772 1.772 4.673) 5.303 11.564 ( -0.692 0.692 1.031) 1.421 11.572 ( -1.334 1.334 1.438) 2.372 11.921 ( 1.071 -1.071 8.214) 8.353 13.868 ( -0.228 0.228 5.038) 5.049 14.421 ( 1.310 -1.310 -5.853) 6.139 14.441 ( -0.312 0.312 -5.139) 5.157 14.846 ( 1.282 -1.282 6.983) 7.215 15.178 ( -0.635 0.635 -14.274) 14.303 15.641 ( 0.781 -0.781 -8.088) 8.163 ======================= Grid point 22 (16/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( -1.841 1.841 11.773) 12.058 1.852 ( -3.251 3.251 24.613) 25.038 2.267 ( 1.459 -1.459 3.181) 3.792 2.400 ( -4.292 4.292 -0.793) 6.122 2.666 ( 8.029 -8.029 9.766) 14.977 3.119 ( 0.961 -0.961 0.658) 1.510 3.341 ( -2.483 2.483 11.222) 11.758 3.379 ( 7.707 -7.707 -3.480) 11.441 3.751 ( 2.517 -2.517 3.689) 5.127 3.959 ( -9.329 9.329 15.819) 20.599 3.998 ( -1.288 1.288 -9.844) 10.011 4.383 ( -5.275 5.275 4.280) 8.600 4.432 ( -10.471 10.471 13.045) 19.735 5.040 ( 1.889 -1.889 -0.676) 2.756 5.392 ( 9.587 -9.587 -13.958) 19.459 5.620 ( 0.518 -0.518 -10.280) 10.306 5.774 ( 4.679 -4.679 0.795) 6.665 6.786 ( 0.104 -0.104 -16.860) 16.860 7.677 ( -10.811 10.811 -1.212) 15.338 7.885 ( -17.935 17.935 3.354) 25.585 8.500 ( 5.610 -5.610 15.395) 17.319 8.645 ( 2.762 -2.762 12.214) 12.823 8.981 ( -5.881 5.881 16.782) 18.730 9.433 ( 10.567 -10.567 -6.537) 16.311 9.536 ( 8.050 -8.050 -6.085) 12.908 9.886 ( -1.017 1.017 -7.430) 7.568 9.949 ( -2.826 2.826 -6.355) 7.507 10.149 ( -3.009 3.009 -8.359) 9.381 10.168 ( 4.992 -4.992 -3.829) 8.032 10.315 ( -0.889 0.889 -2.644) 2.928 11.146 ( 4.162 -4.162 17.411) 18.379 11.472 ( -1.074 1.074 3.381) 3.706 11.490 ( -2.083 2.083 3.961) 4.936 11.589 ( -0.818 0.818 0.217) 1.176 11.635 ( -2.027 2.027 2.899) 4.077 11.951 ( 2.492 -2.492 4.217) 5.496 13.940 ( 0.255 -0.255 7.326) 7.335 14.315 ( 1.936 -1.936 -6.149) 6.731 14.405 ( -1.149 1.149 -3.872) 4.199 14.853 ( 4.013 -4.013 4.329) 7.138 15.092 ( -4.115 4.115 -9.330) 10.996 15.532 ( 0.474 -0.474 -8.065) 8.093 ======================= Grid point 23 (17/35) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( 2.925 -2.925 2.388) 4.776 2.113 ( 5.880 -5.880 21.638) 23.181 2.296 ( 0.029 -0.029 6.040) 6.040 2.449 ( -1.194 1.194 1.863) 2.514 2.552 ( 9.050 -9.050 6.683) 14.438 3.151 ( -4.830 4.830 -5.142) 8.549 3.214 ( 4.791 -4.791 -1.986) 7.061 3.407 ( -0.043 0.043 5.574) 5.575 3.758 ( -2.526 2.526 -2.188) 4.189 3.861 ( 0.951 -0.951 -13.349) 13.417 4.404 ( -0.357 0.357 -3.491) 3.527 4.439 ( -4.720 4.720 16.264) 17.581 4.829 ( -9.058 9.058 16.697) 21.045 4.830 ( 11.482 -11.482 -8.214) 18.197 5.147 ( 0.991 -0.991 -0.530) 1.498 5.509 ( -1.051 1.051 -10.294) 10.401 5.705 ( 3.622 -3.622 2.219) 5.582 6.675 ( -4.987 4.987 -10.914) 12.995 7.917 ( -11.062 11.062 -1.308) 15.698 8.334 ( -12.006 12.006 5.458) 17.834 8.476 ( 9.327 -9.327 7.984) 15.419 8.635 ( 0.093 -0.093 0.683) 0.695 9.005 ( 10.568 -10.568 -7.109) 16.550 9.274 ( 9.651 -9.651 -5.492) 14.713 9.376 ( -3.228 3.228 16.575) 17.193 9.880 ( -3.345 3.345 -0.236) 4.737 9.940 ( -3.536 3.536 -7.663) 9.151 10.030 ( 3.410 -3.410 -2.006) 5.222 10.143 ( -3.927 3.927 -6.918) 8.871 10.318 ( -0.812 0.812 -0.956) 1.494 11.195 ( 6.077 -6.077 11.167) 14.091 11.502 ( 0.429 -0.429 0.628) 0.874 11.545 ( 0.509 -0.509 1.465) 1.632 11.618 ( -1.846 1.846 0.327) 2.631 11.690 ( 0.873 -0.873 1.797) 2.181 11.925 ( 2.310 -2.310 2.504) 4.116 13.999 ( 2.351 -2.351 6.931) 7.688 14.218 ( -0.008 0.008 -5.631) 5.631 14.410 ( -2.123 2.123 -1.931) 3.570 14.819 ( 2.536 -2.536 5.109) 6.242 15.103 ( -3.635 3.635 -7.042) 8.719 15.469 ( -2.145 2.145 -5.146) 5.973 ======================= Grid point 24 (18/35) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 9.496 -9.496 -1.991) 13.576 2.017 ( 15.063 -15.063 8.015) 22.760 2.369 ( 2.505 -2.505 7.726) 8.500 2.459 ( 2.229 -2.229 0.842) 3.262 2.533 ( -0.290 0.290 4.827) 4.844 3.104 ( 2.701 -2.701 -2.110) 4.363 3.195 ( -4.642 4.642 -3.586) 7.481 3.474 ( 4.357 -4.357 5.749) 8.427 3.705 ( 1.379 -1.379 -8.069) 8.302 3.817 ( -6.646 6.646 -5.224) 10.753 4.179 ( 13.465 -13.465 -0.113) 19.042 4.325 ( 6.645 -6.645 -10.539) 14.121 4.725 ( 6.211 -6.211 2.831) 9.228 5.137 ( -0.654 0.654 13.096) 13.129 5.320 ( -9.911 9.911 9.489) 16.926 5.474 ( -7.435 7.435 -8.479) 13.507 5.668 ( -1.266 1.266 -1.944) 2.643 6.769 ( -9.527 9.527 -3.000) 13.803 8.098 ( -4.178 4.178 -0.445) 5.925 8.231 ( 13.267 -13.267 -1.225) 18.802 8.246 ( 12.458 -12.458 -0.930) 17.642 8.697 ( 10.527 -10.527 -3.691) 15.338 8.954 ( -4.532 4.532 0.456) 6.425 9.001 ( -3.721 3.721 -2.399) 5.783 9.627 ( -2.671 2.671 13.738) 14.248 9.907 ( -2.641 2.641 -8.538) 9.320 10.008 ( -4.977 4.977 3.369) 7.804 10.038 ( -3.850 3.850 1.019) 5.539 10.174 ( -4.956 4.956 -4.611) 8.390 10.323 ( -0.465 0.465 -0.509) 0.832 11.115 ( 9.766 -9.766 5.821) 14.988 11.467 ( 2.086 -2.086 -1.696) 3.403 11.516 ( 2.255 -2.255 -0.180) 3.194 11.632 ( 3.011 -3.011 -1.293) 4.450 11.658 ( -0.977 0.977 0.305) 1.415 11.909 ( 2.493 -2.493 2.404) 4.267 13.964 ( 4.980 -4.980 2.652) 7.526 14.227 ( -4.656 4.656 -2.590) 7.076 14.452 ( -2.685 2.685 -0.380) 3.816 14.845 ( 3.101 -3.101 7.625) 8.796 15.099 ( -5.007 5.007 -7.646) 10.421 15.519 ( -4.805 4.805 -1.061) 6.877 ======================= Grid point 25 (19/35) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 12.324 -12.324 0.000) 17.429 1.694 ( 17.223 -17.223 0.000) 24.357 2.318 ( 4.878 -4.878 0.000) 6.899 2.433 ( 2.174 -2.174 0.000) 3.074 2.503 ( 4.882 -4.882 0.000) 6.905 3.098 ( -4.092 4.092 0.000) 5.787 3.164 ( 23.003 -23.003 0.000) 32.532 3.310 ( -6.370 6.370 0.000) 9.009 3.635 ( 1.061 -1.061 0.000) 1.500 3.886 ( 0.465 -0.465 0.000) 0.657 4.013 ( 2.721 -2.721 0.000) 3.849 4.214 ( -3.951 3.951 0.000) 5.587 4.480 ( 14.933 -14.933 0.000) 21.118 5.118 ( 6.156 -6.156 0.000) 8.707 5.618 ( -10.101 10.101 0.000) 14.285 5.658 ( -9.996 9.996 0.000) 14.137 5.758 ( -7.441 7.441 0.000) 10.523 6.989 ( -10.780 10.780 0.000) 15.245 7.874 ( 14.057 -14.057 0.000) 19.879 7.916 ( 13.213 -13.213 0.000) 18.686 8.195 ( 0.056 -0.056 0.000) 0.079 8.447 ( 9.638 -9.638 0.000) 13.630 8.688 ( 11.932 -11.932 0.000) 16.875 9.389 ( -15.183 15.183 0.000) 21.472 9.765 ( -2.341 2.341 0.000) 3.310 9.925 ( -3.570 3.570 0.000) 5.049 10.119 ( -3.166 3.166 0.000) 4.478 10.158 ( -5.373 5.373 0.000) 7.599 10.276 ( -5.979 5.979 0.000) 8.456 10.338 ( -1.481 1.481 0.000) 2.095 10.895 ( 12.096 -12.096 0.000) 17.106 11.395 ( 2.883 -2.883 0.000) 4.077 11.451 ( 3.238 -3.238 0.000) 4.580 11.571 ( 1.721 -1.721 0.000) 2.434 11.663 ( 0.615 -0.615 0.000) 0.869 11.844 ( 4.428 -4.428 0.000) 6.262 13.879 ( 3.463 -3.463 0.000) 4.897 14.335 ( -5.719 5.719 0.000) 8.088 14.511 ( -2.544 2.544 0.000) 3.598 14.802 ( 3.952 -3.952 0.000) 5.588 15.203 ( -7.252 7.252 0.000) 10.256 15.629 ( -5.084 5.084 0.000) 7.190 ======================= Grid point 30 (20/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( 0.000 -0.000 14.400) 14.400 1.599 ( 0.000 -0.000 14.400) 14.400 2.307 ( 0.000 -0.000 2.178) 2.178 2.307 ( 0.000 -0.000 2.178) 2.178 2.872 ( 0.000 -0.000 17.174) 17.174 3.220 ( 0.000 -0.000 5.045) 5.045 3.256 ( 0.000 -0.000 42.029) 42.029 3.767 ( -0.000 0.000 -8.271) 8.271 3.767 ( -0.000 0.000 -8.271) 8.271 3.822 ( -0.000 0.000 -9.950) 9.950 3.972 ( 0.000 -0.000 1.396) 1.396 4.112 ( 0.000 -0.000 15.375) 15.375 4.112 ( 0.000 -0.000 15.375) 15.375 5.016 ( -0.000 0.000 -3.131) 3.131 5.636 ( -0.000 0.000 -11.802) 11.802 5.636 ( -0.000 0.000 -11.802) 11.802 5.901 ( -0.000 0.000 -0.812) 0.812 6.808 ( -0.000 0.000 -20.471) 20.471 7.407 ( -0.000 0.000 -2.154) 2.154 7.407 ( -0.000 0.000 -2.154) 2.154 8.732 ( 0.000 -0.000 18.661) 18.661 8.733 ( 0.000 -0.000 19.249) 19.249 8.733 ( 0.000 -0.000 19.249) 19.249 9.763 ( -0.000 0.000 -5.801) 5.801 9.763 ( -0.000 0.000 -5.801) 5.801 9.809 ( -0.000 0.000 -7.226) 7.226 9.833 ( -0.000 0.000 -4.060) 4.060 10.061 ( -0.000 0.000 -11.884) 11.884 10.278 ( -0.000 0.000 -5.819) 5.819 10.306 ( -0.000 0.000 -2.984) 2.984 11.281 ( 0.000 -0.000 20.188) 20.188 11.426 ( 0.000 -0.000 4.572) 4.572 11.426 ( 0.000 -0.000 4.572) 4.572 11.573 ( 0.000 -0.000 1.487) 1.487 11.573 ( 0.000 -0.000 1.487) 1.487 12.006 ( 0.000 -0.000 4.272) 4.272 13.941 ( 0.000 -0.000 8.694) 8.694 14.378 ( -0.000 0.000 -5.093) 5.093 14.378 ( -0.000 0.000 -5.093) 5.093 14.941 ( 0.000 -0.000 7.727) 7.727 14.993 ( -0.000 0.000 -16.720) 16.720 15.552 ( -0.000 0.000 -9.258) 9.258 ======================= Grid point 31 (21/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( -0.972 0.972 8.137) 8.252 1.869 ( -11.133 11.133 10.896) 19.147 2.325 ( 0.811 -0.811 3.029) 3.239 2.351 ( -1.264 1.264 3.211) 3.675 2.984 ( 6.776 -6.776 14.806) 17.637 3.248 ( 5.969 -5.969 7.484) 11.282 3.491 ( 5.563 -5.563 7.695) 11.005 3.505 ( 8.188 -8.188 -6.382) 13.222 3.821 ( -3.651 3.651 -11.304) 12.427 3.853 ( 0.210 -0.210 0.134) 0.326 3.973 ( -6.290 6.290 21.449) 23.220 4.338 ( -3.924 3.924 8.953) 10.534 4.378 ( -8.056 8.056 14.733) 18.624 4.968 ( -2.371 2.371 -9.628) 10.195 5.429 ( 6.503 -6.503 -12.084) 15.186 5.503 ( 0.094 -0.094 -11.276) 11.276 5.900 ( 2.482 -2.482 6.099) 7.037 6.577 ( -0.049 0.049 -19.663) 19.663 7.457 ( -6.590 6.590 -1.979) 9.527 7.530 ( -12.730 12.730 -1.262) 18.048 8.819 ( 6.029 -6.029 17.292) 19.280 8.894 ( 3.908 -3.908 15.517) 16.471 9.052 ( -4.796 4.796 17.165) 18.456 9.559 ( 7.330 -7.330 -7.637) 12.876 9.620 ( 5.446 -5.446 -6.435) 10.036 9.788 ( -3.441 3.441 -9.857) 10.992 9.805 ( -0.717 0.717 -3.459) 3.604 9.977 ( -3.013 3.013 -9.308) 10.236 10.218 ( 2.362 -2.362 -3.142) 4.586 10.264 ( -0.482 0.482 -2.277) 2.377 11.412 ( 3.914 -3.914 11.062) 12.369 11.490 ( -1.505 1.505 3.494) 4.091 11.511 ( -0.087 0.087 7.166) 7.167 11.588 ( 0.002 -0.002 0.973) 0.973 11.626 ( -2.594 2.594 5.069) 6.257 12.012 ( 1.033 -1.033 -1.013) 1.778 14.049 ( 0.847 -0.847 10.628) 10.695 14.309 ( 1.608 -1.608 -3.192) 3.919 14.337 ( -0.921 0.921 -3.716) 3.938 14.823 ( -1.711 1.711 -15.897) 16.080 15.026 ( 0.214 -0.214 7.889) 7.895 15.441 ( 0.286 -0.286 -9.523) 9.532 ======================= Grid point 32 (22/35) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( 0.778 -0.778 2.139) 2.406 2.281 ( -13.989 13.989 7.853) 21.286 2.347 ( 0.188 -0.188 3.150) 3.161 2.425 ( -0.047 0.047 6.614) 6.614 2.886 ( 12.514 -12.514 7.435) 19.196 3.064 ( 8.221 -8.221 -6.087) 13.123 3.311 ( 5.218 -5.218 -1.874) 7.614 3.515 ( 1.283 -1.283 10.094) 10.255 3.741 ( -0.272 0.272 -8.894) 8.903 3.744 ( 2.648 -2.648 -6.098) 7.156 4.395 ( -0.563 0.563 5.142) 5.203 4.495 ( -6.972 6.972 18.327) 20.811 4.756 ( -11.723 11.723 11.601) 20.235 4.932 ( -3.214 3.214 -7.521) 8.788 5.097 ( 9.654 -9.654 -11.779) 18.032 5.386 ( 0.281 -0.281 -8.867) 8.876 5.898 ( 6.682 -6.682 8.010) 12.388 6.426 ( -4.787 4.787 -13.004) 14.661 7.645 ( -11.159 11.159 -1.012) 15.814 7.919 ( -21.329 21.329 0.406) 30.167 8.805 ( 10.061 -10.061 10.055) 17.422 8.856 ( 10.234 -10.234 5.326) 15.422 9.158 ( 7.682 -7.682 -2.559) 11.161 9.414 ( 7.550 -7.550 -3.895) 11.366 9.466 ( -3.054 3.054 11.076) 11.888 9.750 ( -3.861 3.861 -10.797) 12.100 9.827 ( -2.568 2.568 2.410) 4.359 9.965 ( -4.177 4.177 -7.633) 9.651 10.102 ( 4.660 -4.660 -1.770) 6.824 10.279 ( -1.632 1.632 -0.750) 2.427 11.411 ( 4.078 -4.078 5.258) 7.804 11.538 ( 1.410 -1.410 1.980) 2.810 11.560 ( -1.605 1.605 2.101) 3.093 11.590 ( 0.054 -0.054 -0.260) 0.271 11.748 ( 0.457 -0.457 6.588) 6.620 11.959 ( 0.528 -0.528 -2.969) 3.062 14.103 ( 1.378 -1.378 3.985) 4.436 14.242 ( 4.267 -4.267 1.275) 6.168 14.340 ( -2.040 2.040 -1.638) 3.317 14.759 ( -5.668 5.668 -8.158) 11.436 15.083 ( 2.384 -2.384 5.152) 6.158 15.354 ( -1.928 1.928 -6.742) 7.273 ======================= Grid point 33 (23/35) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 5.256 -5.256 0.000) 7.433 2.372 ( 9.575 -9.575 0.000) 13.541 2.385 ( -1.650 1.650 0.000) 2.334 2.546 ( -2.009 2.009 0.000) 2.842 2.651 ( 11.017 -11.017 0.000) 15.581 2.985 ( -8.229 8.229 0.000) 11.637 3.189 ( 5.166 -5.166 0.000) 7.305 3.591 ( 1.442 -1.442 0.000) 2.039 3.655 ( -2.279 2.279 0.000) 3.224 3.679 ( 0.772 -0.772 0.000) 1.092 4.325 ( 4.706 -4.706 0.000) 6.655 4.631 ( 17.322 -17.322 0.000) 24.497 4.774 ( -2.042 2.042 0.000) 2.887 5.121 ( -13.239 13.239 0.000) 18.722 5.123 ( -11.579 11.579 0.000) 16.376 5.296 ( 2.146 -2.146 0.000) 3.035 5.751 ( 8.235 -8.235 0.000) 11.646 6.530 ( -9.327 9.327 0.000) 13.191 7.900 ( -11.246 11.246 0.000) 15.904 8.390 ( -12.905 12.905 0.000) 18.250 8.572 ( 14.607 -14.607 0.000) 20.658 8.645 ( 3.308 -3.308 0.000) 4.679 8.916 ( 10.454 -10.454 0.000) 14.784 9.195 ( 9.977 -9.977 0.000) 14.110 9.693 ( -3.955 3.955 0.000) 5.594 9.728 ( -4.072 4.072 0.000) 5.759 9.939 ( -3.995 3.995 0.000) 5.649 10.010 ( 1.674 -1.674 0.000) 2.367 10.014 ( -5.438 5.438 0.000) 7.691 10.305 ( -1.000 1.000 0.000) 1.414 11.333 ( 6.236 -6.236 0.000) 8.819 11.507 ( 2.074 -2.074 0.000) 2.933 11.559 ( 1.583 -1.583 0.000) 2.238 11.625 ( -2.064 2.064 0.000) 2.919 11.708 ( 4.213 -4.213 0.000) 5.959 11.952 ( 0.106 -0.106 0.000) 0.149 14.118 ( 6.579 -6.579 0.000) 9.304 14.130 ( -2.222 2.222 0.000) 3.143 14.387 ( -2.751 2.751 0.000) 3.890 14.881 ( -7.492 7.492 0.000) 10.595 15.012 ( 5.085 -5.085 0.000) 7.191 15.401 ( -4.637 4.637 0.000) 6.558 ======================= Grid point 40 (24/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( 0.000 -0.000 3.595) 3.595 1.795 ( 0.000 -0.000 3.595) 3.595 2.367 ( 0.000 -0.000 2.472) 2.472 2.367 ( 0.000 -0.000 2.472) 2.472 3.242 ( 0.000 -0.000 15.672) 15.672 3.465 ( 0.000 -0.000 15.017) 15.017 3.564 ( -0.000 0.000 -13.041) 13.041 3.616 ( -0.000 0.000 -4.155) 4.155 3.616 ( -0.000 0.000 -4.155) 4.155 3.779 ( -0.000 0.000 -8.837) 8.837 4.178 ( 0.000 -0.000 30.537) 30.537 4.420 ( 0.000 -0.000 9.566) 9.566 4.420 ( 0.000 -0.000 9.566) 9.566 4.768 ( -0.000 0.000 -19.380) 19.380 5.392 ( -0.000 0.000 -7.902) 7.902 5.392 ( -0.000 0.000 -7.902) 7.902 6.020 ( 0.000 -0.000 11.179) 11.179 6.362 ( -0.000 0.000 -18.517) 18.517 7.361 ( -0.000 0.000 -1.352) 1.352 7.361 ( -0.000 0.000 -1.352) 1.352 9.106 ( 0.000 -0.000 12.013) 12.013 9.106 ( 0.000 -0.000 12.013) 12.013 9.159 ( 0.000 -0.000 19.014) 19.014 9.552 ( -0.000 0.000 -15.342) 15.342 9.611 ( -0.000 0.000 -6.570) 6.570 9.611 ( -0.000 0.000 -6.570) 6.570 9.775 ( -0.000 0.000 -0.336) 0.336 9.844 ( -0.000 0.000 -6.714) 6.714 10.213 ( -0.000 0.000 -0.191) 0.191 10.243 ( -0.000 0.000 -2.427) 2.427 11.504 ( 0.000 -0.000 2.004) 2.004 11.504 ( 0.000 -0.000 2.004) 2.004 11.600 ( 0.000 -0.000 0.751) 0.751 11.600 ( 0.000 -0.000 0.751) 0.751 11.701 ( 0.000 -0.000 16.436) 16.436 11.974 ( -0.000 0.000 -7.268) 7.268 14.218 ( 0.000 -0.000 15.580) 15.580 14.292 ( -0.000 0.000 -2.186) 2.186 14.292 ( -0.000 0.000 -2.186) 2.186 14.601 ( -0.000 0.000 -17.936) 17.936 15.126 ( 0.000 -0.000 8.896) 8.896 15.336 ( -0.000 0.000 -9.737) 9.737 ======================= Grid point 41 (25/35) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( -0.343 0.343 0.000) 0.485 1.975 ( -13.193 13.193 0.000) 18.658 2.375 ( 0.565 -0.565 0.000) 0.799 2.413 ( -2.543 2.543 0.000) 3.597 3.228 ( 12.368 -12.368 0.000) 17.492 3.337 ( 14.658 -14.658 0.000) 20.729 3.382 ( 2.570 -2.570 0.000) 3.634 3.630 ( 0.532 -0.532 0.000) 0.753 3.659 ( -2.692 2.692 0.000) 3.807 3.708 ( 0.001 -0.001 0.000) 0.002 4.461 ( 1.187 -1.187 0.000) 1.678 4.545 ( -3.272 3.272 0.000) 4.627 4.582 ( -8.749 8.749 0.000) 12.373 4.626 ( -9.080 9.080 0.000) 12.841 5.261 ( 7.426 -7.426 0.000) 10.502 5.342 ( 0.271 -0.271 0.000) 0.384 6.113 ( 5.063 -5.063 0.000) 7.160 6.215 ( -3.967 3.967 0.000) 5.610 7.432 ( -6.794 6.794 0.000) 9.608 7.512 ( -13.648 13.648 0.000) 19.301 9.083 ( 7.490 -7.490 0.000) 10.593 9.099 ( 7.016 -7.016 0.000) 9.923 9.297 ( 5.620 -5.620 0.000) 7.948 9.440 ( -5.272 5.272 0.000) 7.456 9.520 ( 4.078 -4.078 0.000) 5.767 9.594 ( -2.025 2.025 0.000) 2.864 9.809 ( -1.644 1.644 0.000) 2.324 9.821 ( -2.693 2.693 0.000) 3.808 10.184 ( 3.191 -3.191 0.000) 4.512 10.238 ( -1.390 1.390 0.000) 1.966 11.496 ( 1.731 -1.731 0.000) 2.448 11.532 ( -1.419 1.419 0.000) 2.007 11.586 ( 1.413 -1.413 0.000) 1.998 11.600 ( 0.379 -0.379 0.000) 0.536 11.848 ( 1.447 -1.447 0.000) 2.046 11.888 ( -1.924 1.924 0.000) 2.721 14.191 ( 4.523 -4.523 0.000) 6.396 14.293 ( -1.193 1.193 0.000) 1.687 14.365 ( 3.359 -3.359 0.000) 4.750 14.528 ( -7.753 7.753 0.000) 10.964 15.199 ( 2.565 -2.565 0.000) 3.627 15.250 ( -1.856 1.856 0.000) 2.624 ======================= Grid point 104 (26/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 0.000 1.091 23.962) 23.986 1.339 ( 0.000 13.215 20.414) 24.318 2.199 ( 0.000 4.410 6.248) 7.647 2.326 ( 0.000 5.920 3.865) 7.070 2.426 ( 0.000 2.179 22.185) 22.292 2.651 ( 0.000 19.093 24.850) 31.338 3.223 ( -0.000 -5.108 -10.075) 11.296 3.556 ( -0.000 -15.537 -3.247) 15.872 3.670 ( 0.000 -4.030 6.075) 7.290 3.854 ( 0.000 1.026 7.407) 7.478 3.975 ( -0.000 2.379 -4.694) 5.263 4.123 ( 0.000 14.968 12.516) 19.511 4.241 ( -0.000 4.744 -8.832) 10.026 4.982 ( 0.000 4.456 8.705) 9.780 5.801 ( -0.000 -5.924 -9.250) 10.984 5.821 ( -0.000 -4.604 -9.331) 10.405 5.935 ( -0.000 -6.654 -7.484) 10.014 7.172 ( -0.000 -5.526 -15.121) 16.099 7.560 ( 0.000 11.570 5.394) 12.765 7.584 ( 0.000 13.216 3.769) 13.743 8.226 ( 0.000 -2.973 10.861) 11.260 8.336 ( 0.000 1.955 15.303) 15.428 8.483 ( 0.000 7.160 15.849) 17.391 9.687 ( -0.000 -11.118 -7.374) 13.341 9.820 ( -0.000 -2.306 -3.937) 4.562 9.959 ( -0.000 0.790 -1.955) 2.109 10.042 ( 0.000 6.975 -6.521) 9.548 10.312 ( -0.000 -5.205 -2.568) 5.804 10.329 ( -0.000 -0.442 -9.628) 9.638 10.406 ( -0.000 -3.015 -5.692) 6.441 10.780 ( 0.000 -1.916 18.993) 19.090 11.342 ( 0.000 1.769 3.971) 4.347 11.375 ( 0.000 3.531 4.058) 5.379 11.547 ( 0.000 0.532 1.351) 1.452 11.592 ( 0.000 4.056 -0.020) 4.056 11.814 ( 0.000 -0.687 9.599) 9.623 13.833 ( 0.000 0.951 2.684) 2.848 14.448 ( -0.000 -4.047 -5.459) 6.796 14.519 ( -0.000 1.306 -4.924) 5.094 14.771 ( 0.000 -0.562 6.178) 6.203 15.312 ( -0.000 -2.515 -11.758) 12.024 15.711 ( -0.000 -2.298 -6.496) 6.891 ======================= Grid point 105 (27/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( -2.529 1.028 22.025) 22.193 1.683 ( 3.756 13.133 17.685) 22.346 2.270 ( 3.492 3.740 3.160) 6.014 2.427 ( -1.801 4.731 0.552) 5.092 2.565 ( 2.462 -3.289 7.594) 8.634 3.098 ( -0.775 -2.768 -2.261) 3.657 3.204 ( -2.871 14.347 21.082) 25.662 3.362 ( 0.890 -8.713 -2.661) 9.154 3.703 ( -1.601 -1.274 4.516) 4.958 3.928 ( 3.431 3.846 1.464) 5.358 3.955 ( -4.283 -0.970 3.989) 5.933 4.275 ( -11.876 2.100 -2.472) 12.311 4.449 ( 0.236 15.784 11.199) 19.355 5.079 ( 5.141 3.827 3.692) 7.396 5.544 ( 8.062 -9.420 -13.362) 18.229 5.663 ( -2.882 -7.344 -9.511) 12.357 5.772 ( 1.764 -6.356 -3.894) 7.660 6.935 ( -0.154 -5.356 -14.937) 15.869 7.782 ( -1.480 18.324 2.348) 18.533 7.881 ( -9.321 18.329 7.289) 21.817 8.286 ( 0.419 -6.892 9.940) 12.103 8.540 ( 0.296 3.687 14.274) 14.745 8.784 ( -5.443 6.758 17.329) 19.381 9.408 ( 2.844 -17.235 -11.053) 20.671 9.682 ( 10.819 -2.587 -4.333) 11.938 9.952 ( -5.120 -1.048 -4.860) 7.136 10.013 ( -0.191 2.480 -8.393) 8.754 10.193 ( 3.133 -6.646 -3.678) 8.217 10.233 ( -1.832 -0.124 -7.900) 8.111 10.336 ( -0.870 -1.042 -2.876) 3.180 10.972 ( 4.188 1.804 18.573) 19.124 11.423 ( -2.542 1.761 3.555) 4.712 11.460 ( -0.799 2.795 3.678) 4.687 11.584 ( -1.143 1.350 1.973) 2.650 11.631 ( -0.303 3.021 -0.546) 3.085 11.890 ( 1.808 -0.996 6.983) 7.282 13.888 ( 0.939 1.885 5.044) 5.466 14.340 ( -1.444 -4.921 -6.061) 7.939 14.473 ( 0.586 1.049 -4.574) 4.729 14.814 ( 4.646 -0.705 6.220) 7.795 15.176 ( -3.818 -1.517 -10.384) 11.167 15.603 ( 0.140 -2.703 -7.048) 7.549 ======================= Grid point 106 (28/35) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( 1.069 0.546 15.042) 15.090 1.911 ( 7.966 6.801 12.717) 16.475 2.301 ( 6.737 3.270 6.011) 9.603 2.442 ( 1.717 -0.584 0.393) 1.855 2.509 ( 8.337 -4.499 4.557) 10.512 3.132 ( -4.554 1.740 1.334) 5.055 3.236 ( 0.144 -3.343 -2.220) 4.016 3.396 ( 2.896 1.578 -0.258) 3.308 3.778 ( -5.026 3.870 -0.257) 6.349 3.901 ( -7.242 -7.628 -8.558) 13.559 4.252 ( -7.440 13.596 18.582) 24.197 4.451 ( -5.431 1.892 3.100) 6.534 4.676 ( -1.199 7.644 7.375) 10.689 4.966 ( 14.659 -5.590 -6.227) 16.880 5.206 ( 9.831 -5.239 -4.133) 11.882 5.544 ( -6.485 -4.236 -7.848) 11.028 5.696 ( 1.348 -1.832 0.768) 2.400 6.761 ( -4.897 -2.419 -11.607) 12.828 8.020 ( -1.929 15.507 -0.658) 15.641 8.272 ( -0.054 -7.407 5.489) 9.220 8.297 ( -8.764 11.695 9.954) 17.683 8.696 ( 0.592 7.384 2.688) 7.880 8.993 ( 2.505 -15.009 -6.757) 16.649 9.149 ( -5.225 0.122 14.570) 15.478 9.448 ( 16.209 -2.819 -4.237) 16.989 9.917 ( -0.593 1.327 -5.429) 5.620 9.977 ( -5.598 -0.331 -4.810) 7.388 10.046 ( 2.762 -4.956 -2.765) 6.311 10.192 ( -4.584 -0.034 -6.178) 7.694 10.323 ( -1.013 0.053 -1.223) 1.589 11.106 ( 7.827 1.184 13.099) 15.305 11.488 ( -1.049 0.662 1.279) 1.782 11.529 ( -0.345 1.094 2.664) 2.901 11.623 ( -0.366 1.655 -0.968) 1.952 11.668 ( -0.801 0.814 2.465) 2.717 11.904 ( 3.591 -0.903 3.724) 5.252 13.952 ( 3.336 1.461 6.028) 7.043 14.251 ( -3.133 -2.764 -5.562) 6.956 14.438 ( -0.684 0.433 -2.895) 3.006 14.792 ( 6.884 -0.840 4.920) 8.502 15.145 ( -7.156 0.268 -6.708) 9.812 15.511 ( -1.866 -1.476 -5.692) 6.169 ======================= Grid point 114 (29/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 0.000 5.360 19.800) 20.513 1.736 ( 0.000 11.199 14.055) 17.971 2.261 ( 0.000 -0.851 0.975) 1.294 2.380 ( 0.000 5.511 1.947) 5.844 2.773 ( 0.000 -7.318 13.902) 15.710 3.146 ( -0.000 -5.989 2.736) 6.584 3.308 ( 0.000 5.021 21.595) 22.171 3.465 ( -0.000 -13.708 -4.607) 14.462 3.825 ( 0.000 -4.524 8.074) 9.255 3.915 ( 0.000 10.094 3.287) 10.616 3.919 ( -0.000 -2.205 -8.776) 9.048 4.185 ( 0.000 5.066 10.989) 12.101 4.384 ( 0.000 15.974 9.656) 18.666 5.065 ( 0.000 4.365 -2.084) 4.837 5.560 ( -0.000 -6.449 -11.871) 13.509 5.569 ( -0.000 -5.928 -12.599) 13.923 5.837 ( -0.000 -5.267 0.570) 5.298 6.784 ( -0.000 -2.274 -19.021) 19.157 7.609 ( 0.000 17.103 -0.661) 17.115 7.610 ( 0.000 17.108 -0.217) 17.109 8.536 ( 0.000 -10.831 15.593) 18.986 8.734 ( 0.000 0.123 18.123) 18.123 8.877 ( 0.000 6.166 18.338) 19.347 9.508 ( -0.000 -16.489 -8.273) 18.448 9.732 ( -0.000 -1.275 -3.826) 4.033 9.858 ( -0.000 -0.345 -7.291) 7.299 9.887 ( -0.000 3.116 -6.835) 7.512 10.101 ( -0.000 2.022 -10.264) 10.462 10.249 ( -0.000 -4.792 -2.700) 5.500 10.285 ( -0.000 0.665 -4.526) 4.574 11.220 ( 0.000 -2.846 18.559) 18.776 11.436 ( 0.000 0.876 4.087) 4.180 11.471 ( 0.000 2.405 4.415) 5.028 11.593 ( 0.000 1.665 3.106) 3.524 11.596 ( 0.000 1.894 0.254) 1.911 11.984 ( 0.000 -1.701 4.267) 4.594 13.947 ( 0.000 0.833 7.795) 7.839 14.322 ( -0.000 -4.382 -5.379) 6.938 14.407 ( -0.000 2.062 -4.310) 4.778 14.930 ( 0.000 -0.679 7.860) 7.889 15.010 ( -0.000 0.773 -14.987) 15.007 15.536 ( -0.000 -1.391 -8.873) 8.981 ======================= Grid point 115 (30/35) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.884 ( 9.530 9.293 9.456) 16.328 2.079 ( -5.794 1.598 19.286) 20.201 2.296 ( -4.255 5.227 -0.524) 6.760 2.453 ( 2.470 4.697 2.723) 5.964 2.773 ( 7.706 -9.489 10.439) 16.075 3.089 ( 0.282 -4.987 -0.804) 5.059 3.281 ( 1.188 -9.769 -4.469) 10.808 3.397 ( -1.583 -2.112 0.308) 2.658 3.779 ( 0.248 -4.071 -6.408) 7.596 3.836 ( 0.748 -1.749 -0.740) 2.041 4.262 ( -2.932 14.620 22.174) 26.721 4.417 ( -5.303 4.152 9.762) 11.860 4.634 ( -3.145 10.402 7.366) 13.128 5.053 ( 4.431 3.179 -5.971) 8.087 5.244 ( 8.036 -7.631 -13.093) 17.153 5.426 ( -6.389 -6.531 -11.093) 14.371 5.816 ( 3.959 -3.917 8.066) 9.802 6.570 ( -3.300 -0.977 -16.940) 17.286 7.788 ( 0.851 21.081 -0.716) 21.110 7.967 ( -14.473 24.333 1.494) 28.351 8.526 ( 0.231 -17.714 10.561) 20.624 8.826 ( 6.719 -6.028 6.034) 10.858 9.125 ( 2.182 -2.274 7.971) 8.572 9.267 ( -3.678 -8.898 6.098) 11.397 9.585 ( 12.857 -1.009 -4.985) 13.827 9.822 ( -5.840 1.153 -6.100) 8.524 9.846 ( -1.086 1.791 -5.488) 5.874 10.031 ( -3.488 0.499 -8.280) 8.999 10.140 ( 4.116 -3.890 -2.095) 6.038 10.277 ( -2.627 0.710 -2.358) 3.601 11.334 ( 5.184 -2.130 11.834) 13.094 11.496 ( -1.275 0.057 2.846) 3.119 11.536 ( -1.116 1.355 2.706) 3.226 11.600 ( 0.718 0.759 -0.893) 1.375 11.685 ( -0.992 2.240 6.242) 6.706 11.977 ( 1.643 -1.683 0.113) 2.355 14.041 ( 1.174 0.740 7.477) 7.605 14.220 ( -0.490 -4.500 -4.004) 6.043 14.395 ( 0.964 2.359 -1.217) 2.824 14.858 ( 0.286 0.641 -9.020) 9.047 15.027 ( -1.972 0.430 4.073) 4.545 15.427 ( -1.228 -0.982 -8.364) 8.510 ======================= Grid point 116 (31/35) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( 16.157 6.474 1.130) 17.442 2.210 ( 1.107 -10.781 11.081) 15.500 2.452 ( -4.059 -0.167 2.859) 4.968 2.471 ( 7.438 1.415 4.216) 8.666 2.665 ( 11.000 -3.301 6.894) 13.395 3.068 ( -5.358 6.883 -8.048) 11.868 3.137 ( -1.676 -6.800 -2.799) 7.542 3.424 ( -6.352 -4.310 2.442) 8.055 3.700 ( -1.543 1.525 -4.156) 4.688 3.798 ( 4.133 1.882 -1.043) 4.659 4.403 ( 8.430 -0.070 -1.915) 8.645 4.620 ( 9.615 -5.906 7.359) 13.472 4.771 ( 7.005 -5.443 -4.202) 9.816 4.953 ( -13.110 6.942 14.857) 20.995 5.177 ( -4.946 8.385 -2.596) 10.076 5.322 ( -7.441 -3.332 -11.040) 13.725 5.783 ( 10.202 -2.053 4.716) 11.426 6.523 ( -11.838 3.385 -7.679) 14.511 8.010 ( -0.600 17.363 -0.033) 17.373 8.371 ( 3.085 -18.954 4.029) 19.622 8.431 ( -9.675 11.178 3.042) 15.093 8.567 ( -2.988 -11.283 -9.158) 14.836 9.032 ( 14.396 -0.684 6.037) 15.626 9.287 ( 13.524 -3.918 -4.569) 14.803 9.545 ( -4.150 2.761 13.619) 14.502 9.816 ( -6.201 1.836 -9.507) 11.498 9.881 ( -3.378 0.384 1.381) 3.670 10.004 ( -3.498 0.545 -1.923) 4.029 10.074 ( -0.106 2.231 -2.907) 3.666 10.290 ( -2.762 -0.300 -1.281) 3.060 11.335 ( 8.551 -2.110 6.285) 10.820 11.507 ( 1.318 -1.013 0.467) 1.727 11.561 ( 1.623 -0.871 -0.424) 1.890 11.606 ( -2.890 0.522 0.297) 2.951 11.725 ( 4.842 -1.431 1.618) 5.302 11.953 ( 0.666 0.297 0.870) 1.135 14.083 ( 4.018 -1.978 4.399) 6.277 14.154 ( -1.453 -0.126 -2.850) 3.202 14.405 ( 0.273 1.732 0.017) 1.754 14.846 ( -6.056 1.868 -0.881) 6.398 15.042 ( 2.826 -1.070 -1.011) 3.186 15.397 ( -5.762 1.691 -3.563) 6.982 ======================= Grid point 117 (32/35) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( 21.481 1.629 -0.000) 21.543 2.044 ( 12.154 -15.354 0.000) 19.582 2.383 ( -0.449 -10.008 0.000) 10.018 2.458 ( 2.757 0.732 -0.000) 2.852 2.632 ( 7.861 4.156 -0.000) 8.892 3.061 ( -0.778 -1.498 0.000) 1.688 3.213 ( -3.822 9.681 -0.000) 10.408 3.443 ( -1.185 -6.595 0.000) 6.701 3.749 ( 8.299 2.855 -0.000) 8.776 3.789 ( -7.477 7.786 -0.000) 10.795 4.225 ( 17.779 -16.950 -0.000) 24.564 4.261 ( 9.218 -2.085 -0.000) 9.451 4.703 ( 4.051 -10.295 0.000) 11.063 5.191 ( -0.706 -6.077 0.000) 6.118 5.370 ( -11.615 10.052 0.000) 15.361 5.383 ( -13.933 10.234 0.000) 17.288 5.711 ( 5.107 4.169 -0.000) 6.592 6.697 ( -15.058 5.634 0.000) 16.077 8.063 ( 2.571 -16.151 0.000) 16.354 8.094 ( 3.797 -23.821 0.000) 24.122 8.270 ( 6.590 7.608 -0.000) 10.065 8.737 ( 9.071 0.190 -0.000) 9.073 9.016 ( 16.406 -6.570 -0.000) 17.672 9.076 ( -7.232 20.592 -0.000) 21.826 9.723 ( -1.925 -0.154 0.000) 1.931 9.813 ( -6.116 3.272 0.000) 6.936 9.940 ( -7.946 -1.488 0.000) 8.084 10.103 ( -8.608 2.093 0.000) 8.858 10.113 ( -1.234 6.862 -0.000) 6.972 10.303 ( -2.252 -0.775 0.000) 2.381 11.218 ( 14.229 -3.038 -0.000) 14.549 11.464 ( 3.048 -1.624 -0.000) 3.453 11.517 ( 2.491 -1.920 -0.000) 3.145 11.637 ( -2.077 -1.093 0.000) 2.347 11.638 ( 4.889 -2.364 -0.000) 5.430 11.951 ( 3.306 0.709 -0.000) 3.382 13.996 ( 6.717 -3.814 -0.000) 7.724 14.213 ( -4.694 4.811 -0.000) 6.721 14.433 ( -3.075 0.443 0.000) 3.106 14.934 ( 7.346 -1.650 -0.000) 7.529 14.994 ( -11.275 2.664 0.000) 11.585 15.487 ( -7.410 3.033 0.000) 8.007 ======================= Grid point 124 (33/35) ======================= q-point: ( 0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( -0.000 11.414 4.762) 12.367 1.972 ( -0.000 14.077 3.172) 14.430 2.337 ( -0.000 -3.198 6.494) 7.239 2.422 ( 0.000 4.642 0.330) 4.654 3.079 ( 0.000 -11.707 12.696) 17.270 3.242 ( 0.000 -14.034 0.972) 14.067 3.385 ( -0.000 -10.582 -1.524) 10.691 3.414 ( -0.000 -10.776 -3.354) 11.286 3.726 ( -0.000 1.732 -3.076) 3.530 3.830 ( -0.000 0.875 -6.798) 6.855 4.359 ( 0.000 13.674 26.832) 30.116 4.479 ( -0.000 4.171 11.242) 11.991 4.556 ( 0.000 9.384 4.820) 10.550 4.863 ( -0.000 7.571 -16.198) 17.880 5.309 ( -0.000 -7.220 -8.394) 11.071 5.313 ( -0.000 -6.698 -8.320) 10.682 5.995 ( 0.000 -1.896 12.779) 12.919 6.355 ( -0.000 -0.560 -18.515) 18.523 7.588 ( -0.000 19.196 -0.675) 19.208 7.591 ( -0.000 19.285 -0.862) 19.304 8.864 ( 0.000 -17.146 12.552) 21.250 9.016 ( 0.000 -10.342 2.731) 10.697 9.258 ( 0.000 4.526 14.684) 15.366 9.386 ( 0.000 -8.827 0.078) 8.828 9.617 ( 0.000 0.397 -6.838) 6.850 9.646 ( 0.000 1.316 -10.521) 10.603 9.799 ( -0.000 1.970 0.547) 2.044 9.896 ( -0.000 2.688 -7.397) 7.870 10.206 ( 0.000 -3.076 -0.927) 3.213 10.215 ( 0.000 0.235 -1.757) 1.773 11.488 ( 0.000 -1.572 4.293) 4.572 11.505 ( 0.000 0.171 1.689) 1.698 11.562 ( 0.000 -1.473 2.880) 3.235 11.595 ( 0.000 -0.392 -0.512) 0.645 11.749 ( -0.000 2.744 11.424) 11.749 11.966 ( -0.000 -0.670 -5.964) 6.002 14.142 ( -0.000 -3.104 6.857) 7.527 14.226 ( 0.000 -4.411 -3.119) 5.403 14.390 ( -0.000 4.913 5.507) 7.380 14.661 ( -0.000 3.729 -15.573) 16.013 15.118 ( -0.000 -0.558 8.976) 8.993 15.327 ( -0.000 -0.737 -9.575) 9.603 ======================= Grid point 125 (34/35) ======================= q-point: (-0.33 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( 13.570 10.642 -0.000) 17.245 2.280 ( -10.457 7.005 0.000) 12.587 2.407 ( -2.118 6.438 -0.000) 6.777 2.457 ( -4.408 0.168 0.000) 4.412 2.935 ( 12.563 -11.613 -0.000) 17.108 3.046 ( 11.222 -7.542 -0.000) 13.521 3.189 ( -3.726 -11.900 0.000) 12.470 3.403 ( -13.033 -10.508 0.000) 16.742 3.713 ( 5.669 0.365 -0.000) 5.680 3.787 ( 1.442 3.245 -0.000) 3.552 4.501 ( 10.921 3.154 -0.000) 11.367 4.693 ( 0.011 6.219 -0.000) 6.219 4.813 ( -12.708 11.762 0.000) 17.316 4.867 ( -10.471 11.406 -0.000) 15.484 5.025 ( 14.233 -13.172 -0.000) 19.393 5.257 ( -6.099 -6.798 0.000) 9.133 6.006 ( 12.923 -3.889 -0.000) 13.496 6.289 ( -11.985 2.636 0.000) 12.271 7.777 ( 1.544 22.168 -0.000) 22.222 7.981 ( -15.956 26.268 -0.000) 30.734 8.734 ( 2.547 -23.456 0.000) 23.594 8.748 ( 2.218 -21.632 0.000) 21.745 9.250 ( 14.550 0.115 -0.000) 14.551 9.425 ( 6.468 -3.091 -0.000) 7.168 9.557 ( -5.328 3.801 0.000) 6.545 9.634 ( -4.709 1.696 0.000) 5.005 9.858 ( -1.808 1.736 0.000) 2.507 9.890 ( -4.597 2.735 0.000) 5.349 10.118 ( 6.219 -1.954 -0.000) 6.519 10.245 ( -4.485 -0.556 0.000) 4.519 11.460 ( 4.855 -1.210 -0.000) 5.004 11.541 ( -0.616 -1.226 0.000) 1.372 11.568 ( -1.350 0.630 0.000) 1.490 11.576 ( -0.111 -1.351 0.000) 1.355 11.825 ( 5.571 -0.875 -0.000) 5.639 11.925 ( -2.920 1.278 0.000) 3.187 14.125 ( 1.756 -1.122 -0.000) 2.084 14.185 ( -2.162 -5.009 0.000) 5.456 14.433 ( 8.655 3.428 -0.000) 9.309 14.670 ( -10.884 4.460 0.000) 11.762 15.144 ( 6.336 -2.147 -0.000) 6.690 15.283 ( -5.894 1.175 0.000) 6.010 ======================= Grid point 209 (35/35) ======================= q-point: ( 0.67 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( -0.000 -8.498 18.213) 20.098 2.204 ( 0.000 9.778 4.149) 10.622 2.318 ( 0.000 13.145 -2.416) 13.366 2.525 ( -0.000 1.706 -3.363) 3.771 2.850 ( 0.000 -5.713 10.475) 11.932 3.032 ( 0.000 -1.605 -2.170) 2.699 3.108 ( -0.000 -11.532 -2.212) 11.742 3.276 ( -0.000 -0.308 -10.755) 10.760 3.725 ( -0.000 -0.726 3.085) 3.169 3.827 ( -0.000 -0.826 -2.455) 2.590 4.540 ( -0.000 0.425 13.548) 13.554 4.691 ( -0.000 13.603 19.153) 23.493 4.729 ( -0.000 5.765 0.564) 5.792 5.059 ( -0.000 7.580 -10.623) 13.050 5.088 ( 0.000 -11.914 -9.674) 15.347 5.121 ( 0.000 -8.375 -10.272) 13.253 5.963 ( -0.000 -0.178 15.420) 15.421 6.334 ( 0.000 -1.441 -17.002) 17.063 8.106 ( 0.000 18.956 2.227) 19.086 8.136 ( -0.000 27.532 0.212) 27.533 8.406 ( -0.000 -16.974 5.796) 17.936 8.591 ( -0.000 -25.453 -11.371) 27.877 9.274 ( -0.000 -2.125 13.899) 14.061 9.351 ( 0.000 3.709 11.360) 11.951 9.613 ( 0.000 -1.154 -7.316) 7.407 9.659 ( 0.000 -0.284 -7.723) 7.728 9.851 ( -0.000 2.151 0.289) 2.170 9.925 ( 0.000 -0.209 -6.288) 6.291 10.130 ( -0.000 -2.888 3.120) 4.252 10.227 ( -0.000 0.812 -4.501) 4.573 11.454 ( -0.000 -0.816 6.588) 6.638 11.515 ( -0.000 0.809 0.956) 1.252 11.554 ( 0.000 0.496 0.814) 0.953 11.584 ( -0.000 -0.635 -2.477) 2.557 11.799 ( 0.000 1.608 8.474) 8.625 11.948 ( -0.000 -0.903 -3.824) 3.930 14.116 ( 0.000 0.970 2.407) 2.595 14.142 ( -0.000 -2.546 -1.552) 2.982 14.462 ( 0.000 1.090 7.398) 7.478 14.715 ( 0.000 0.472 -13.125) 13.133 15.114 ( -0.000 0.441 8.524) 8.535 15.307 ( -0.000 -1.023 -8.556) 8.617 =================== 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 3/30618 10.0 1240.181 1240.181 1240.181 -0.000 -0.000 0.000 3/30618 20.0 355.041 355.041 355.041 -0.000 -0.000 0.000 3/30618 30.0 188.793 188.793 188.793 -0.000 -0.000 0.000 3/30618 40.0 124.918 124.918 124.918 -0.000 -0.000 0.000 3/30618 50.0 91.939 91.939 91.939 -0.000 -0.000 0.000 3/30618 60.0 71.509 71.509 71.509 -0.000 -0.000 0.000 3/30618 70.0 57.463 57.463 57.463 -0.000 -0.000 0.000 3/30618 80.0 47.287 47.287 47.287 -0.000 -0.000 0.000 3/30618 90.0 39.698 39.698 39.698 -0.000 -0.000 0.000 3/30618 100.0 33.920 33.920 33.920 -0.000 -0.000 0.000 3/30618 110.0 29.439 29.439 29.439 -0.000 -0.000 0.000 3/30618 120.0 25.904 25.904 25.904 -0.000 -0.000 0.000 3/30618 130.0 23.071 23.071 23.071 -0.000 -0.000 0.000 3/30618 140.0 20.763 20.763 20.763 -0.000 -0.000 0.000 3/30618 150.0 18.858 18.858 18.858 -0.000 -0.000 0.000 3/30618 160.0 17.264 17.264 17.264 -0.000 -0.000 0.000 3/30618 170.0 15.914 15.914 15.914 -0.000 -0.000 0.000 3/30618 180.0 14.759 14.759 14.759 -0.000 -0.000 0.000 3/30618 190.0 13.760 13.760 13.760 -0.000 -0.000 0.000 3/30618 200.0 12.889 12.889 12.889 -0.000 -0.000 0.000 3/30618 210.0 12.123 12.123 12.123 -0.000 -0.000 0.000 3/30618 220.0 11.444 11.444 11.444 -0.000 -0.000 0.000 3/30618 230.0 10.839 10.839 10.839 -0.000 -0.000 0.000 3/30618 240.0 10.297 10.297 10.297 -0.000 -0.000 0.000 3/30618 250.0 9.807 9.807 9.807 -0.000 -0.000 0.000 3/30618 260.0 9.364 9.364 9.364 -0.000 -0.000 0.000 3/30618 270.0 8.959 8.959 8.959 -0.000 -0.000 0.000 3/30618 280.0 8.590 8.590 8.590 -0.000 -0.000 0.000 3/30618 290.0 8.250 8.250 8.250 -0.000 -0.000 0.000 3/30618 300.0 7.938 7.938 7.938 -0.000 -0.000 0.000 3/30618 310.0 7.649 7.649 7.649 -0.000 -0.000 0.000 3/30618 320.0 7.380 7.380 7.380 -0.000 -0.000 0.000 3/30618 330.0 7.131 7.131 7.131 -0.000 -0.000 0.000 3/30618 340.0 6.898 6.898 6.898 -0.000 -0.000 0.000 3/30618 350.0 6.681 6.681 6.681 -0.000 -0.000 0.000 3/30618 360.0 6.477 6.477 6.477 -0.000 -0.000 0.000 3/30618 370.0 6.286 6.286 6.286 -0.000 -0.000 0.000 3/30618 380.0 6.106 6.106 6.106 -0.000 -0.000 0.000 3/30618 390.0 5.937 5.937 5.937 -0.000 -0.000 0.000 3/30618 400.0 5.776 5.776 5.776 -0.000 -0.000 0.000 3/30618 410.0 5.625 5.625 5.625 -0.000 -0.000 0.000 3/30618 420.0 5.481 5.481 5.481 -0.000 -0.000 0.000 3/30618 430.0 5.345 5.345 5.345 -0.000 -0.000 0.000 3/30618 440.0 5.216 5.216 5.216 -0.000 -0.000 0.000 3/30618 450.0 5.092 5.092 5.092 -0.000 -0.000 0.000 3/30618 460.0 4.975 4.975 4.975 -0.000 -0.000 0.000 3/30618 470.0 4.863 4.863 4.863 -0.000 -0.000 0.000 3/30618 480.0 4.756 4.756 4.756 -0.000 -0.000 0.000 3/30618 490.0 4.654 4.654 4.654 -0.000 -0.000 0.000 3/30618 500.0 4.556 4.556 4.556 -0.000 -0.000 0.000 3/30618 510.0 4.463 4.463 4.463 -0.000 -0.000 0.000 3/30618 520.0 4.373 4.373 4.373 -0.000 -0.000 0.000 3/30618 530.0 4.287 4.287 4.287 -0.000 -0.000 0.000 3/30618 540.0 4.204 4.204 4.204 -0.000 -0.000 0.000 3/30618 550.0 4.124 4.124 4.124 -0.000 -0.000 0.000 3/30618 560.0 4.048 4.048 4.048 -0.000 -0.000 0.000 3/30618 570.0 3.974 3.974 3.974 -0.000 -0.000 0.000 3/30618 580.0 3.903 3.903 3.903 -0.000 -0.000 0.000 3/30618 590.0 3.834 3.834 3.834 -0.000 -0.000 0.000 3/30618 600.0 3.768 3.768 3.768 -0.000 -0.000 0.000 3/30618 610.0 3.704 3.704 3.704 -0.000 -0.000 0.000 3/30618 620.0 3.643 3.643 3.643 -0.000 -0.000 0.000 3/30618 630.0 3.583 3.583 3.583 -0.000 -0.000 0.000 3/30618 640.0 3.526 3.526 3.526 -0.000 -0.000 0.000 3/30618 650.0 3.470 3.470 3.470 -0.000 -0.000 0.000 3/30618 660.0 3.416 3.416 3.416 -0.000 -0.000 0.000 3/30618 670.0 3.363 3.363 3.363 -0.000 -0.000 0.000 3/30618 680.0 3.313 3.313 3.313 -0.000 -0.000 0.000 3/30618 690.0 3.263 3.263 3.263 -0.000 -0.000 0.000 3/30618 700.0 3.216 3.216 3.216 -0.000 -0.000 0.000 3/30618 710.0 3.169 3.169 3.169 -0.000 -0.000 0.000 3/30618 720.0 3.124 3.124 3.124 -0.000 -0.000 0.000 3/30618 730.0 3.080 3.080 3.080 -0.000 -0.000 0.000 3/30618 740.0 3.038 3.038 3.038 -0.000 -0.000 0.000 3/30618 750.0 2.997 2.997 2.997 -0.000 -0.000 0.000 3/30618 760.0 2.956 2.956 2.956 -0.000 -0.000 0.000 3/30618 770.0 2.917 2.917 2.917 -0.000 -0.000 0.000 3/30618 780.0 2.879 2.879 2.879 -0.000 -0.000 0.000 3/30618 790.0 2.842 2.842 2.842 -0.000 -0.000 0.000 3/30618 800.0 2.806 2.806 2.806 -0.000 -0.000 0.000 3/30618 810.0 2.771 2.771 2.771 -0.000 -0.000 0.000 3/30618 820.0 2.736 2.736 2.736 -0.000 -0.000 0.000 3/30618 830.0 2.703 2.703 2.703 -0.000 -0.000 0.000 3/30618 840.0 2.670 2.670 2.670 -0.000 -0.000 0.000 3/30618 850.0 2.638 2.638 2.638 -0.000 -0.000 0.000 3/30618 860.0 2.607 2.607 2.607 -0.000 -0.000 0.000 3/30618 870.0 2.577 2.577 2.577 -0.000 -0.000 0.000 3/30618 880.0 2.547 2.547 2.547 -0.000 -0.000 0.000 3/30618 890.0 2.518 2.518 2.518 -0.000 -0.000 0.000 3/30618 900.0 2.489 2.489 2.489 -0.000 -0.000 0.000 3/30618 910.0 2.462 2.462 2.462 -0.000 -0.000 0.000 3/30618 920.0 2.435 2.435 2.435 -0.000 -0.000 0.000 3/30618 930.0 2.408 2.408 2.408 -0.000 -0.000 0.000 3/30618 940.0 2.382 2.382 2.382 -0.000 -0.000 0.000 3/30618 950.0 2.357 2.357 2.357 -0.000 -0.000 0.000 3/30618 960.0 2.332 2.332 2.332 -0.000 -0.000 0.000 3/30618 970.0 2.308 2.308 2.308 -0.000 -0.000 0.000 3/30618 980.0 2.284 2.284 2.284 -0.000 -0.000 0.000 3/30618 990.0 2.261 2.261 2.261 -0.000 -0.000 0.000 3/30618 1000.0 2.238 2.238 2.238 -0.000 -0.000 0.000 3/30618 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:34:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|