----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:14:19]------------------------- 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 4.768945535000000 4.768945535000000 b 4.768945535000000 0.000000000000000 4.768945535000000 c 4.768945535000000 4.768945535000000 0.000000000000000 Atomic positions (fractional): *1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 2 Ca 0.25000000000000 0.25000000000000 0.25000000000000 40.078 *3 Y 0.12500000000000 0.62500000000000 0.62500000000000 88.906 4 Y 0.62500000000000 0.62500000000000 0.62500000000000 88.906 5 Y 0.62500000000000 0.62500000000000 0.12500000000000 88.906 6 Y 0.62500000000000 0.12500000000000 0.62500000000000 88.906 *7 O 0.86214589906534 0.41356230280397 0.86214589906534 15.999 8 O 0.38785410093466 0.38785410093466 0.38785410093466 15.999 9 O 0.86214589906534 0.86214589906534 0.86214589906534 15.999 10 O 0.86214589906534 0.86214589906534 0.41356230280397 15.999 11 O 0.41356230280397 0.86214589906534 0.86214589906534 15.999 12 O 0.83643769719603 0.38785410093466 0.38785410093466 15.999 13 O 0.38785410093466 0.83643769719603 0.38785410093466 15.999 14 O 0.38785410093466 0.38785410093466 0.83643769719603 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.537891070000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.537891070000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.537891070000001 Atomic positions (fractional): *1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.25000000000000 0.75000000000000 0.75000000000000 40.078 > 2 3 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 1 4 Ca 0.25000000000000 0.25000000000000 0.25000000000000 40.078 > 2 5 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 1 6 Ca 0.75000000000000 0.75000000000000 0.25000000000000 40.078 > 2 7 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 1 8 Ca 0.75000000000000 0.25000000000000 0.75000000000000 40.078 > 2 *9 Y 0.62500000000000 0.87500000000000 0.87500000000000 88.906 > 3 10 Y 0.12500000000000 0.12500000000000 0.62500000000000 88.906 > 4 11 Y 0.87500000000000 0.87500000000000 0.62500000000000 88.906 > 5 12 Y 0.37500000000000 0.12500000000000 0.87500000000000 88.906 > 6 13 Y 0.62500000000000 0.37500000000000 0.37500000000000 88.906 > 3 14 Y 0.12500000000000 0.62500000000000 0.12500000000000 88.906 > 4 15 Y 0.87500000000000 0.37500000000000 0.12500000000000 88.906 > 5 16 Y 0.37500000000000 0.62500000000000 0.37500000000000 88.906 > 6 17 Y 0.12500000000000 0.87500000000000 0.37500000000000 88.906 > 3 18 Y 0.62500000000000 0.12500000000000 0.12500000000000 88.906 > 4 19 Y 0.37500000000000 0.87500000000000 0.12500000000000 88.906 > 5 20 Y 0.87500000000000 0.12500000000000 0.37500000000000 88.906 > 6 21 Y 0.12500000000000 0.37500000000000 0.87500000000000 88.906 > 3 22 Y 0.62500000000000 0.62500000000000 0.62500000000000 88.906 > 4 23 Y 0.37500000000000 0.37500000000000 0.62500000000000 88.906 > 5 24 Y 0.87500000000000 0.62500000000000 0.87500000000000 88.906 > 6 *25 O 0.13785410093466 0.36214589906534 0.63785410093466 15.999 > 7 26 O 0.38785410093466 0.88785410093466 0.88785410093466 15.999 > 8 27 O 0.36214589906534 0.36214589906534 0.86214589906534 15.999 > 9 28 O 0.13785410093466 0.13785410093466 0.86214589906534 15.999 > 10 29 O 0.36214589906534 0.13785410093466 0.63785410093466 15.999 > 11 30 O 0.88785410093466 0.11214589906534 0.61214589906534 15.999 > 12 31 O 0.11214589906534 0.88785410093466 0.61214589906534 15.999 > 13 32 O 0.61214589906534 0.11214589906534 0.88785410093466 15.999 > 14 33 O 0.13785410093466 0.86214589906534 0.13785410093466 15.999 > 7 34 O 0.38785410093466 0.38785410093466 0.38785410093466 15.999 > 8 35 O 0.36214589906534 0.86214589906534 0.36214589906534 15.999 > 9 36 O 0.13785410093466 0.63785410093466 0.36214589906534 15.999 > 10 37 O 0.36214589906534 0.63785410093466 0.13785410093466 15.999 > 11 38 O 0.88785410093466 0.61214589906534 0.11214589906534 15.999 > 12 39 O 0.11214589906534 0.38785410093466 0.11214589906534 15.999 > 13 40 O 0.61214589906534 0.61214589906534 0.38785410093466 15.999 > 14 41 O 0.63785410093466 0.36214589906534 0.13785410093466 15.999 > 7 42 O 0.88785410093466 0.88785410093466 0.38785410093466 15.999 > 8 43 O 0.86214589906534 0.36214589906534 0.36214589906534 15.999 > 9 44 O 0.63785410093466 0.13785410093466 0.36214589906534 15.999 > 10 45 O 0.86214589906534 0.13785410093466 0.13785410093466 15.999 > 11 46 O 0.38785410093466 0.11214589906534 0.11214589906534 15.999 > 12 47 O 0.61214589906534 0.88785410093466 0.11214589906534 15.999 > 13 48 O 0.11214589906534 0.11214589906534 0.38785410093466 15.999 > 14 49 O 0.63785410093466 0.86214589906534 0.63785410093466 15.999 > 7 50 O 0.88785410093466 0.38785410093466 0.88785410093466 15.999 > 8 51 O 0.86214589906534 0.86214589906534 0.86214589906534 15.999 > 9 52 O 0.63785410093466 0.63785410093466 0.86214589906534 15.999 > 10 53 O 0.86214589906534 0.63785410093466 0.63785410093466 15.999 > 11 54 O 0.38785410093466 0.61214589906534 0.61214589906534 15.999 > 12 55 O 0.61214589906534 0.38785410093466 0.61214589906534 15.999 > 13 56 O 0.11214589906534 0.61214589906534 0.88785410093466 15.999 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.537891070000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.537891070000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.537891070000001 Atomic positions (fractional): *1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.25000000000000 0.75000000000000 0.75000000000000 40.078 > 2 3 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 1 4 Ca 0.25000000000000 0.25000000000000 0.25000000000000 40.078 > 2 5 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 1 6 Ca 0.75000000000000 0.75000000000000 0.25000000000000 40.078 > 2 7 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 1 8 Ca 0.75000000000000 0.25000000000000 0.75000000000000 40.078 > 2 *9 Y 0.62500000000000 0.87500000000000 0.87500000000000 88.906 > 3 10 Y 0.12500000000000 0.12500000000000 0.62500000000000 88.906 > 4 11 Y 0.87500000000000 0.87500000000000 0.62500000000000 88.906 > 5 12 Y 0.37500000000000 0.12500000000000 0.87500000000000 88.906 > 6 13 Y 0.62500000000000 0.37500000000000 0.37500000000000 88.906 > 3 14 Y 0.12500000000000 0.62500000000000 0.12500000000000 88.906 > 4 15 Y 0.87500000000000 0.37500000000000 0.12500000000000 88.906 > 5 16 Y 0.37500000000000 0.62500000000000 0.37500000000000 88.906 > 6 17 Y 0.12500000000000 0.87500000000000 0.37500000000000 88.906 > 3 18 Y 0.62500000000000 0.12500000000000 0.12500000000000 88.906 > 4 19 Y 0.37500000000000 0.87500000000000 0.12500000000000 88.906 > 5 20 Y 0.87500000000000 0.12500000000000 0.37500000000000 88.906 > 6 21 Y 0.12500000000000 0.37500000000000 0.87500000000000 88.906 > 3 22 Y 0.62500000000000 0.62500000000000 0.62500000000000 88.906 > 4 23 Y 0.37500000000000 0.37500000000000 0.62500000000000 88.906 > 5 24 Y 0.87500000000000 0.62500000000000 0.87500000000000 88.906 > 6 *25 O 0.13785410093466 0.36214589906534 0.63785410093466 15.999 > 7 26 O 0.38785410093466 0.88785410093466 0.88785410093466 15.999 > 8 27 O 0.36214589906534 0.36214589906534 0.86214589906534 15.999 > 9 28 O 0.13785410093466 0.13785410093466 0.86214589906534 15.999 > 10 29 O 0.36214589906534 0.13785410093466 0.63785410093466 15.999 > 11 30 O 0.88785410093466 0.11214589906534 0.61214589906534 15.999 > 12 31 O 0.11214589906534 0.88785410093466 0.61214589906534 15.999 > 13 32 O 0.61214589906534 0.11214589906534 0.88785410093466 15.999 > 14 33 O 0.13785410093466 0.86214589906534 0.13785410093466 15.999 > 7 34 O 0.38785410093466 0.38785410093466 0.38785410093466 15.999 > 8 35 O 0.36214589906534 0.86214589906534 0.36214589906534 15.999 > 9 36 O 0.13785410093466 0.63785410093466 0.36214589906534 15.999 > 10 37 O 0.36214589906534 0.63785410093466 0.13785410093466 15.999 > 11 38 O 0.88785410093466 0.61214589906534 0.11214589906534 15.999 > 12 39 O 0.11214589906534 0.38785410093466 0.11214589906534 15.999 > 13 40 O 0.61214589906534 0.61214589906534 0.38785410093466 15.999 > 14 41 O 0.63785410093466 0.36214589906534 0.13785410093466 15.999 > 7 42 O 0.88785410093466 0.88785410093466 0.38785410093466 15.999 > 8 43 O 0.86214589906534 0.36214589906534 0.36214589906534 15.999 > 9 44 O 0.63785410093466 0.13785410093466 0.36214589906534 15.999 > 10 45 O 0.86214589906534 0.13785410093466 0.13785410093466 15.999 > 11 46 O 0.38785410093466 0.11214589906534 0.11214589906534 15.999 > 12 47 O 0.61214589906534 0.88785410093466 0.11214589906534 15.999 > 13 48 O 0.11214589906534 0.11214589906534 0.38785410093466 15.999 > 14 49 O 0.63785410093466 0.86214589906534 0.63785410093466 15.999 > 7 50 O 0.88785410093466 0.38785410093466 0.88785410093466 15.999 > 8 51 O 0.86214589906534 0.86214589906534 0.86214589906534 15.999 > 9 52 O 0.63785410093466 0.63785410093466 0.86214589906534 15.999 > 10 53 O 0.86214589906534 0.63785410093466 0.63785410093466 15.999 > 11 54 O 0.38785410093466 0.61214589906534 0.61214589906534 15.999 > 12 55 O 0.61214589906534 0.38785410093466 0.61214589906534 15.999 > 13 56 O 0.11214589906534 0.61214589906534 0.88785410093466 15.999 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7707576 0.0000000 0.0000000 0.0000000 3.7707576 0.0000000 0.0000000 0.0000000 3.7707576 -------------------------- Born effective charges -------------------------- 1 Ca 2.4578174 0.0000000 -0.0000000 0.0000000 2.4578174 0.0000000 -0.0000000 0.0000000 2.4578174 2 Ca 2.4578174 0.0000000 -0.0000000 0.0000000 2.4578174 0.0000000 -0.0000000 0.0000000 2.4578174 3 Y 3.5802939 -0.5761067 -0.5761067 -0.5761067 3.5802939 0.5761067 -0.5761067 0.5761067 3.5802939 4 Y 3.5802939 0.5761067 0.5761067 0.5761067 3.5802939 0.5761067 0.5761067 0.5761067 3.5802939 5 Y 3.5802939 0.5761067 -0.5761067 0.5761067 3.5802939 -0.5761067 -0.5761067 -0.5761067 3.5802939 6 Y 3.5802939 -0.5761067 0.5761067 -0.5761067 3.5802939 -0.5761067 0.5761067 -0.5761067 3.5802939 7 O -2.4046013 -0.0244742 0.0244742 -0.0244742 -2.4046013 -0.0244742 0.0244742 -0.0244742 -2.4046013 8 O -2.4046013 0.0244742 0.0244742 0.0244742 -2.4046013 0.0244742 0.0244742 0.0244742 -2.4046013 9 O -2.4046013 0.0244742 0.0244742 0.0244742 -2.4046013 0.0244742 0.0244742 0.0244742 -2.4046013 10 O -2.4046013 0.0244742 -0.0244742 0.0244742 -2.4046013 -0.0244742 -0.0244742 -0.0244742 -2.4046013 11 O -2.4046013 -0.0244742 -0.0244742 -0.0244742 -2.4046013 0.0244742 -0.0244742 0.0244742 -2.4046013 12 O -2.4046013 -0.0244742 -0.0244742 -0.0244742 -2.4046013 0.0244742 -0.0244742 0.0244742 -2.4046013 13 O -2.4046013 -0.0244742 0.0244742 -0.0244742 -2.4046013 -0.0244742 0.0244742 -0.0244742 -2.4046013 14 O -2.4046013 0.0244742 -0.0244742 0.0244742 -2.4046013 -0.0244742 -0.0244742 -0.0244742 -2.4046013 ---------------------------------------------------------------------------- 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: 0.018 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.020 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:14:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:14:21]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.768945535000000 4.768945535000000 b 4.768945535000000 0.000000000000000 4.768945535000000 c 4.768945535000000 4.768945535000000 0.000000000000000 Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 2 Ca 0.25000000000000 0.25000000000000 0.25000000000000 40.078 3 Y 0.12500000000000 0.62500000000000 0.62500000000000 88.906 4 Y 0.62500000000000 0.62500000000000 0.62500000000000 88.906 5 Y 0.62500000000000 0.62500000000000 0.12500000000000 88.906 6 Y 0.62500000000000 0.12500000000000 0.62500000000000 88.906 7 O 0.86214589906534 0.41356230280397 0.86214589906534 15.999 8 O 0.38785410093466 0.38785410093466 0.38785410093466 15.999 9 O 0.86214589906534 0.86214589906534 0.86214589906534 15.999 10 O 0.86214589906534 0.86214589906534 0.41356230280397 15.999 11 O 0.41356230280397 0.86214589906534 0.86214589906534 15.999 12 O 0.83643769719603 0.38785410093466 0.38785410093466 15.999 13 O 0.38785410093466 0.83643769719603 0.38785410093466 15.999 14 O 0.38785410093466 0.38785410093466 0.83643769719603 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.537891070000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.537891070000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.537891070000001 Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.25000000000000 0.75000000000000 0.75000000000000 40.078 > 2 3 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 1 4 Ca 0.25000000000000 0.25000000000000 0.25000000000000 40.078 > 2 5 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 1 6 Ca 0.75000000000000 0.75000000000000 0.25000000000000 40.078 > 2 7 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 1 8 Ca 0.75000000000000 0.25000000000000 0.75000000000000 40.078 > 2 9 Y 0.62500000000000 0.87500000000000 0.87500000000000 88.906 > 9 10 Y 0.12500000000000 0.12500000000000 0.62500000000000 88.906 > 10 11 Y 0.87500000000000 0.87500000000000 0.62500000000000 88.906 > 11 12 Y 0.37500000000000 0.12500000000000 0.87500000000000 88.906 > 12 13 Y 0.62500000000000 0.37500000000000 0.37500000000000 88.906 > 9 14 Y 0.12500000000000 0.62500000000000 0.12500000000000 88.906 > 10 15 Y 0.87500000000000 0.37500000000000 0.12500000000000 88.906 > 11 16 Y 0.37500000000000 0.62500000000000 0.37500000000000 88.906 > 12 17 Y 0.12500000000000 0.87500000000000 0.37500000000000 88.906 > 9 18 Y 0.62500000000000 0.12500000000000 0.12500000000000 88.906 > 10 19 Y 0.37500000000000 0.87500000000000 0.12500000000000 88.906 > 11 20 Y 0.87500000000000 0.12500000000000 0.37500000000000 88.906 > 12 21 Y 0.12500000000000 0.37500000000000 0.87500000000000 88.906 > 9 22 Y 0.62500000000000 0.62500000000000 0.62500000000000 88.906 > 10 23 Y 0.37500000000000 0.37500000000000 0.62500000000000 88.906 > 11 24 Y 0.87500000000000 0.62500000000000 0.87500000000000 88.906 > 12 25 O 0.13785410093466 0.36214589906534 0.63785410093466 15.999 > 25 26 O 0.38785410093466 0.88785410093466 0.88785410093466 15.999 > 26 27 O 0.36214589906534 0.36214589906534 0.86214589906534 15.999 > 27 28 O 0.13785410093466 0.13785410093466 0.86214589906534 15.999 > 28 29 O 0.36214589906534 0.13785410093466 0.63785410093466 15.999 > 29 30 O 0.88785410093466 0.11214589906534 0.61214589906534 15.999 > 30 31 O 0.11214589906534 0.88785410093466 0.61214589906534 15.999 > 31 32 O 0.61214589906534 0.11214589906534 0.88785410093466 15.999 > 32 33 O 0.13785410093466 0.86214589906534 0.13785410093466 15.999 > 25 34 O 0.38785410093466 0.38785410093466 0.38785410093466 15.999 > 26 35 O 0.36214589906534 0.86214589906534 0.36214589906534 15.999 > 27 36 O 0.13785410093466 0.63785410093466 0.36214589906534 15.999 > 28 37 O 0.36214589906534 0.63785410093466 0.13785410093466 15.999 > 29 38 O 0.88785410093466 0.61214589906534 0.11214589906534 15.999 > 30 39 O 0.11214589906534 0.38785410093466 0.11214589906534 15.999 > 31 40 O 0.61214589906534 0.61214589906534 0.38785410093466 15.999 > 32 41 O 0.63785410093466 0.36214589906534 0.13785410093466 15.999 > 25 42 O 0.88785410093466 0.88785410093466 0.38785410093466 15.999 > 26 43 O 0.86214589906534 0.36214589906534 0.36214589906534 15.999 > 27 44 O 0.63785410093466 0.13785410093466 0.36214589906534 15.999 > 28 45 O 0.86214589906534 0.13785410093466 0.13785410093466 15.999 > 29 46 O 0.38785410093466 0.11214589906534 0.11214589906534 15.999 > 30 47 O 0.61214589906534 0.88785410093466 0.11214589906534 15.999 > 31 48 O 0.11214589906534 0.11214589906534 0.38785410093466 15.999 > 32 49 O 0.63785410093466 0.86214589906534 0.63785410093466 15.999 > 25 50 O 0.88785410093466 0.38785410093466 0.88785410093466 15.999 > 26 51 O 0.86214589906534 0.86214589906534 0.86214589906534 15.999 > 27 52 O 0.63785410093466 0.63785410093466 0.86214589906534 15.999 > 28 53 O 0.86214589906534 0.63785410093466 0.63785410093466 15.999 > 29 54 O 0.38785410093466 0.61214589906534 0.61214589906534 15.999 > 30 55 O 0.61214589906534 0.38785410093466 0.61214589906534 15.999 > 31 56 O 0.11214589906534 0.61214589906534 0.88785410093466 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7707576 0.0000000 0.0000000 0.0000000 3.7707576 0.0000000 0.0000000 0.0000000 3.7707576 -------------------------- Born effective charges -------------------------- 1 Ca 2.4578174 0.0000000 -0.0000000 0.0000000 2.4578174 0.0000000 -0.0000000 0.0000000 2.4578174 2 Ca 2.4578174 0.0000000 -0.0000000 0.0000000 2.4578174 0.0000000 -0.0000000 0.0000000 2.4578174 3 Y 3.5802939 -0.5761067 -0.5761067 -0.5761067 3.5802939 0.5761067 -0.5761067 0.5761067 3.5802939 4 Y 3.5802939 0.5761067 0.5761067 0.5761067 3.5802939 0.5761067 0.5761067 0.5761067 3.5802939 5 Y 3.5802939 0.5761067 -0.5761067 0.5761067 3.5802939 -0.5761067 -0.5761067 -0.5761067 3.5802939 6 Y 3.5802939 -0.5761067 0.5761067 -0.5761067 3.5802939 -0.5761067 0.5761067 -0.5761067 3.5802939 7 O -2.4046013 -0.0244742 0.0244742 -0.0244742 -2.4046013 -0.0244742 0.0244742 -0.0244742 -2.4046013 8 O -2.4046013 0.0244742 0.0244742 0.0244742 -2.4046013 0.0244742 0.0244742 0.0244742 -2.4046013 9 O -2.4046013 0.0244742 0.0244742 0.0244742 -2.4046013 0.0244742 0.0244742 0.0244742 -2.4046013 10 O -2.4046013 0.0244742 -0.0244742 0.0244742 -2.4046013 -0.0244742 -0.0244742 -0.0244742 -2.4046013 11 O -2.4046013 -0.0244742 -0.0244742 -0.0244742 -2.4046013 0.0244742 -0.0244742 0.0244742 -2.4046013 12 O -2.4046013 -0.0244742 -0.0244742 -0.0244742 -2.4046013 0.0244742 -0.0244742 0.0244742 -2.4046013 13 O -2.4046013 -0.0244742 0.0244742 -0.0244742 -2.4046013 -0.0244742 0.0244742 -0.0244742 -2.4046013 14 O -2.4046013 0.0244742 -0.0244742 0.0244742 -2.4046013 -0.0244742 -0.0244742 -0.0244742 -2.4046013 ---------------------------------------------------------------------------- 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: -0.00000006 (yxz) -0.00000006 (yxz) -0.00000006 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:14:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:14:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.768945535000000 4.768945535000000 b 4.768945535000000 0.000000000000000 4.768945535000000 c 4.768945535000000 4.768945535000000 0.000000000000000 Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 2 Ca 0.25000000000000 0.25000000000000 0.25000000000000 40.078 3 Y 0.12500000000000 0.62500000000000 0.62500000000000 88.906 4 Y 0.62500000000000 0.62500000000000 0.62500000000000 88.906 5 Y 0.62500000000000 0.62500000000000 0.12500000000000 88.906 6 Y 0.62500000000000 0.12500000000000 0.62500000000000 88.906 7 O 0.86214589906534 0.41356230280397 0.86214589906534 15.999 8 O 0.38785410093466 0.38785410093466 0.38785410093466 15.999 9 O 0.86214589906534 0.86214589906534 0.86214589906534 15.999 10 O 0.86214589906534 0.86214589906534 0.41356230280397 15.999 11 O 0.41356230280397 0.86214589906534 0.86214589906534 15.999 12 O 0.83643769719603 0.38785410093466 0.38785410093466 15.999 13 O 0.38785410093466 0.83643769719603 0.38785410093466 15.999 14 O 0.38785410093466 0.38785410093466 0.83643769719603 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.537891070000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.537891070000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.537891070000001 Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.25000000000000 0.75000000000000 0.75000000000000 40.078 > 2 3 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 1 4 Ca 0.25000000000000 0.25000000000000 0.25000000000000 40.078 > 2 5 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 1 6 Ca 0.75000000000000 0.75000000000000 0.25000000000000 40.078 > 2 7 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 1 8 Ca 0.75000000000000 0.25000000000000 0.75000000000000 40.078 > 2 9 Y 0.62500000000000 0.87500000000000 0.87500000000000 88.906 > 9 10 Y 0.12500000000000 0.12500000000000 0.62500000000000 88.906 > 10 11 Y 0.87500000000000 0.87500000000000 0.62500000000000 88.906 > 11 12 Y 0.37500000000000 0.12500000000000 0.87500000000000 88.906 > 12 13 Y 0.62500000000000 0.37500000000000 0.37500000000000 88.906 > 9 14 Y 0.12500000000000 0.62500000000000 0.12500000000000 88.906 > 10 15 Y 0.87500000000000 0.37500000000000 0.12500000000000 88.906 > 11 16 Y 0.37500000000000 0.62500000000000 0.37500000000000 88.906 > 12 17 Y 0.12500000000000 0.87500000000000 0.37500000000000 88.906 > 9 18 Y 0.62500000000000 0.12500000000000 0.12500000000000 88.906 > 10 19 Y 0.37500000000000 0.87500000000000 0.12500000000000 88.906 > 11 20 Y 0.87500000000000 0.12500000000000 0.37500000000000 88.906 > 12 21 Y 0.12500000000000 0.37500000000000 0.87500000000000 88.906 > 9 22 Y 0.62500000000000 0.62500000000000 0.62500000000000 88.906 > 10 23 Y 0.37500000000000 0.37500000000000 0.62500000000000 88.906 > 11 24 Y 0.87500000000000 0.62500000000000 0.87500000000000 88.906 > 12 25 O 0.13785410093466 0.36214589906534 0.63785410093466 15.999 > 25 26 O 0.38785410093466 0.88785410093466 0.88785410093466 15.999 > 26 27 O 0.36214589906534 0.36214589906534 0.86214589906534 15.999 > 27 28 O 0.13785410093466 0.13785410093466 0.86214589906534 15.999 > 28 29 O 0.36214589906534 0.13785410093466 0.63785410093466 15.999 > 29 30 O 0.88785410093466 0.11214589906534 0.61214589906534 15.999 > 30 31 O 0.11214589906534 0.88785410093466 0.61214589906534 15.999 > 31 32 O 0.61214589906534 0.11214589906534 0.88785410093466 15.999 > 32 33 O 0.13785410093466 0.86214589906534 0.13785410093466 15.999 > 25 34 O 0.38785410093466 0.38785410093466 0.38785410093466 15.999 > 26 35 O 0.36214589906534 0.86214589906534 0.36214589906534 15.999 > 27 36 O 0.13785410093466 0.63785410093466 0.36214589906534 15.999 > 28 37 O 0.36214589906534 0.63785410093466 0.13785410093466 15.999 > 29 38 O 0.88785410093466 0.61214589906534 0.11214589906534 15.999 > 30 39 O 0.11214589906534 0.38785410093466 0.11214589906534 15.999 > 31 40 O 0.61214589906534 0.61214589906534 0.38785410093466 15.999 > 32 41 O 0.63785410093466 0.36214589906534 0.13785410093466 15.999 > 25 42 O 0.88785410093466 0.88785410093466 0.38785410093466 15.999 > 26 43 O 0.86214589906534 0.36214589906534 0.36214589906534 15.999 > 27 44 O 0.63785410093466 0.13785410093466 0.36214589906534 15.999 > 28 45 O 0.86214589906534 0.13785410093466 0.13785410093466 15.999 > 29 46 O 0.38785410093466 0.11214589906534 0.11214589906534 15.999 > 30 47 O 0.61214589906534 0.88785410093466 0.11214589906534 15.999 > 31 48 O 0.11214589906534 0.11214589906534 0.38785410093466 15.999 > 32 49 O 0.63785410093466 0.86214589906534 0.63785410093466 15.999 > 25 50 O 0.88785410093466 0.38785410093466 0.88785410093466 15.999 > 26 51 O 0.86214589906534 0.86214589906534 0.86214589906534 15.999 > 27 52 O 0.63785410093466 0.63785410093466 0.86214589906534 15.999 > 28 53 O 0.86214589906534 0.63785410093466 0.63785410093466 15.999 > 29 54 O 0.38785410093466 0.61214589906534 0.61214589906534 15.999 > 30 55 O 0.61214589906534 0.38785410093466 0.61214589906534 15.999 > 31 56 O 0.11214589906534 0.61214589906534 0.88785410093466 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7707576 0.0000000 0.0000000 0.0000000 3.7707576 0.0000000 0.0000000 0.0000000 3.7707576 -------------------------- Born effective charges -------------------------- 1 Ca 2.4578174 0.0000000 -0.0000000 0.0000000 2.4578174 0.0000000 -0.0000000 0.0000000 2.4578174 2 Ca 2.4578174 0.0000000 -0.0000000 0.0000000 2.4578174 0.0000000 -0.0000000 0.0000000 2.4578174 3 Y 3.5802939 -0.5761067 -0.5761067 -0.5761067 3.5802939 0.5761067 -0.5761067 0.5761067 3.5802939 4 Y 3.5802939 0.5761067 0.5761067 0.5761067 3.5802939 0.5761067 0.5761067 0.5761067 3.5802939 5 Y 3.5802939 0.5761067 -0.5761067 0.5761067 3.5802939 -0.5761067 -0.5761067 -0.5761067 3.5802939 6 Y 3.5802939 -0.5761067 0.5761067 -0.5761067 3.5802939 -0.5761067 0.5761067 -0.5761067 3.5802939 7 O -2.4046013 -0.0244742 0.0244742 -0.0244742 -2.4046013 -0.0244742 0.0244742 -0.0244742 -2.4046013 8 O -2.4046013 0.0244742 0.0244742 0.0244742 -2.4046013 0.0244742 0.0244742 0.0244742 -2.4046013 9 O -2.4046013 0.0244742 0.0244742 0.0244742 -2.4046013 0.0244742 0.0244742 0.0244742 -2.4046013 10 O -2.4046013 0.0244742 -0.0244742 0.0244742 -2.4046013 -0.0244742 -0.0244742 -0.0244742 -2.4046013 11 O -2.4046013 -0.0244742 -0.0244742 -0.0244742 -2.4046013 0.0244742 -0.0244742 0.0244742 -2.4046013 12 O -2.4046013 -0.0244742 -0.0244742 -0.0244742 -2.4046013 0.0244742 -0.0244742 0.0244742 -2.4046013 13 O -2.4046013 -0.0244742 0.0244742 -0.0244742 -2.4046013 -0.0244742 0.0244742 -0.0244742 -2.4046013 14 O -2.4046013 0.0244742 -0.0244742 0.0244742 -2.4046013 -0.0244742 -0.0244742 -0.0244742 -2.4046013 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000006 (yxz) -0.00000006 (yxz) -0.00000006 (yzx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.69, 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: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 2.739 ( 0.000 0.000 -0.000) 0.000 2.739 ( -0.000 -0.000 0.000) 0.000 2.739 ( 0.000 0.000 0.000) 0.000 5.232 ( 0.000 0.000 -0.000) 0.000 5.232 ( 0.000 0.000 0.000) 0.000 5.232 ( 0.000 -0.000 0.000) 0.000 5.677 ( -0.000 0.000 0.000) 0.000 5.677 ( 0.000 -0.000 0.000) 0.000 6.228 ( -0.000 0.000 -0.000) 0.000 6.228 ( -0.000 0.000 0.000) 0.000 6.228 ( 0.000 0.000 0.000) 0.000 8.252 ( -0.000 0.000 0.000) 0.000 8.252 ( 0.000 0.000 0.000) 0.000 8.252 ( 0.000 0.000 -0.000) 0.000 8.739 ( 0.000 -0.000 -0.000) 0.000 8.739 ( 0.000 0.000 0.000) 0.000 8.739 ( -0.000 -0.000 -0.000) 0.000 9.143 ( 0.000 -0.000 0.000) 0.000 9.143 ( -0.000 0.000 0.000) 0.000 9.143 ( -0.000 0.000 0.000) 0.000 10.161 ( 0.000 -0.000 0.000) 0.000 10.161 ( -0.000 -0.000 -0.000) 0.000 10.161 ( 0.000 0.000 -0.000) 0.000 10.384 ( 0.000 0.000 0.000) 0.000 10.608 ( 0.000 0.000 -0.000) 0.000 10.608 ( 0.000 -0.000 -0.000) 0.000 11.788 ( 0.000 -0.000 0.000) 0.000 11.788 ( 0.000 0.000 0.000) 0.000 11.973 ( 0.000 -0.000 0.000) 0.000 11.973 ( 0.000 0.000 0.000) 0.000 11.973 ( 0.000 0.000 0.000) 0.000 12.015 ( -0.000 0.000 0.000) 0.000 12.015 ( 0.000 0.000 0.000) 0.000 12.015 ( -0.000 -0.000 0.000) 0.000 14.494 ( 0.000 -0.000 0.000) 0.000 15.168 ( -0.000 0.000 0.000) 0.000 15.168 ( 0.000 -0.000 0.000) 0.000 15.168 ( 0.000 0.000 0.000) 0.000 16.520 ( 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: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.667 ( -18.550 18.550 18.550) 32.129 0.667 ( -18.550 18.550 18.550) 32.129 1.375 ( -38.946 38.946 38.946) 67.456 2.743 ( -0.239 0.239 0.239) 0.415 2.872 ( -7.083 7.083 7.083) 12.268 2.872 ( -7.083 7.083 7.083) 12.268 5.244 ( -0.321 0.321 0.321) 0.556 5.244 ( -0.321 0.321 0.321) 0.556 5.378 ( -7.503 7.503 7.503) 12.995 5.417 ( 10.840 -10.840 -10.840) 18.775 5.417 ( 10.840 -10.840 -10.840) 18.775 6.147 ( 4.485 -4.485 -4.485) 7.768 6.436 ( -8.277 8.277 8.277) 14.336 6.436 ( -8.277 8.277 8.277) 14.336 8.255 ( -0.070 0.070 0.070) 0.122 8.255 ( -0.070 0.070 0.070) 0.122 8.560 ( 5.737 -5.737 -5.737) 9.936 8.703 ( 1.826 -1.826 -1.826) 3.163 8.703 ( 1.826 -1.826 -1.826) 3.163 9.144 ( -0.054 0.054 0.054) 0.094 9.201 ( -3.362 3.362 3.362) 5.823 9.201 ( -3.362 3.362 3.362) 5.823 10.159 ( 0.352 -0.352 -0.352) 0.610 10.159 ( 0.352 -0.352 -0.352) 0.610 10.194 ( -1.797 1.797 1.797) 3.113 10.266 ( 6.476 -6.476 -6.476) 11.216 10.631 ( -1.236 1.236 1.236) 2.141 10.631 ( -1.236 1.236 1.236) 2.141 10.989 ( -4.224 4.224 4.224) 7.316 11.726 ( 2.998 -2.998 -2.998) 5.192 11.726 ( 2.998 -2.998 -2.998) 5.192 12.005 ( -0.304 0.304 0.304) 0.526 12.005 ( -0.304 0.304 0.304) 0.526 12.023 ( -2.796 2.796 2.796) 4.843 12.025 ( -1.656 1.656 1.656) 2.868 12.025 ( -1.656 1.656 1.656) 2.868 14.491 ( 0.154 -0.154 -0.154) 0.266 15.148 ( 1.118 -1.118 -1.118) 1.937 15.148 ( 1.118 -1.118 -1.118) 1.937 15.221 ( -2.749 2.749 2.749) 4.762 16.467 ( 2.768 -2.768 -2.768) 4.794 17.288 ( 2.079 -2.079 -2.079) 3.601 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.283 ( -16.607 16.607 16.607) 28.764 1.283 ( -16.607 16.607 16.607) 28.764 2.706 ( -36.880 36.880 36.880) 63.879 2.754 ( -0.339 0.339 0.339) 0.588 3.167 ( -8.532 8.532 8.532) 14.778 3.167 ( -8.532 8.532 8.532) 14.778 4.969 ( 11.901 -11.901 -11.901) 20.614 4.969 ( 11.901 -11.901 -11.901) 20.614 5.341 ( -3.456 3.456 3.456) 5.986 5.341 ( -3.456 3.456 3.456) 5.986 5.736 ( -12.350 12.350 12.350) 21.391 5.941 ( 6.757 -6.757 -6.757) 11.703 6.688 ( -5.519 5.519 5.519) 9.559 6.688 ( -5.519 5.519 5.519) 9.559 8.230 ( 2.215 -2.215 -2.215) 3.836 8.230 ( 2.215 -2.215 -2.215) 3.836 8.237 ( 12.999 -12.999 -12.999) 22.516 8.665 ( -0.918 0.918 0.918) 1.591 8.665 ( -0.918 0.918 0.918) 1.591 9.148 ( -0.189 0.189 0.189) 0.328 9.370 ( -5.953 5.953 5.953) 10.311 9.370 ( -5.953 5.953 5.953) 10.311 9.974 ( 9.473 -9.473 -9.473) 16.408 10.115 ( 2.402 -2.402 -2.402) 4.161 10.115 ( 2.402 -2.402 -2.402) 4.161 10.275 ( -2.644 2.644 2.644) 4.580 10.684 ( -1.554 1.554 1.554) 2.691 10.684 ( -1.554 1.554 1.554) 2.691 11.184 ( -6.416 6.416 6.416) 11.113 11.604 ( 3.736 -3.736 -3.736) 6.471 11.604 ( 3.736 -3.736 -3.736) 6.471 11.998 ( 0.373 -0.373 -0.373) 0.645 11.998 ( 0.373 -0.373 -0.373) 0.645 12.110 ( -2.803 2.803 2.803) 4.855 12.110 ( -2.803 2.803 2.803) 4.855 12.162 ( -5.011 5.011 5.011) 8.679 14.488 ( -0.044 0.044 0.044) 0.077 15.093 ( 1.942 -1.942 -1.942) 3.363 15.093 ( 1.942 -1.942 -1.942) 3.363 15.316 ( -1.817 1.817 1.817) 3.146 16.365 ( 2.218 -2.218 -2.218) 3.842 17.180 ( 4.118 -4.118 -4.118) 7.133 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.818 ( -13.767 13.767 13.767) 23.845 1.818 ( -13.767 13.767 13.767) 23.845 2.765 ( -0.272 0.272 0.272) 0.471 3.379 ( -2.650 2.650 2.650) 4.591 3.379 ( -2.650 2.650 2.650) 4.591 3.915 ( -31.275 31.275 31.275) 54.170 4.605 ( 8.160 -8.160 -8.160) 14.133 4.605 ( 8.160 -8.160 -8.160) 14.133 5.524 ( -6.695 6.695 6.695) 11.596 5.524 ( -6.695 6.695 6.695) 11.596 5.733 ( 3.884 -3.884 -3.884) 6.728 6.183 ( -12.188 12.188 12.188) 21.110 6.800 ( -0.834 0.834 0.834) 1.444 6.800 ( -0.834 0.834 0.834) 1.444 7.651 ( 20.083 -20.083 -20.083) 34.784 8.093 ( 4.793 -4.793 -4.793) 8.301 8.093 ( 4.793 -4.793 -4.793) 8.301 8.813 ( -7.220 7.220 7.220) 12.506 8.813 ( -7.220 7.220 7.220) 12.506 9.156 ( -0.253 0.253 0.253) 0.438 9.562 ( -3.408 3.408 3.408) 5.903 9.562 ( -3.408 3.408 3.408) 5.903 9.653 ( 8.304 -8.304 -8.304) 14.383 10.003 ( 2.982 -2.982 -2.982) 5.166 10.003 ( 2.982 -2.982 -2.982) 5.166 10.364 ( -2.236 2.236 2.236) 3.873 10.724 ( -0.542 0.542 0.542) 0.938 10.724 ( -0.542 0.542 0.542) 0.938 11.398 ( -5.296 5.296 5.296) 9.174 11.479 ( 3.224 -3.224 -3.224) 5.583 11.479 ( 3.224 -3.224 -3.224) 5.583 11.984 ( 0.372 -0.372 -0.372) 0.645 11.984 ( 0.372 -0.372 -0.372) 0.645 12.210 ( -2.701 2.701 2.701) 4.678 12.210 ( -2.701 2.701 2.701) 4.678 12.354 ( -5.548 5.548 5.548) 9.610 14.500 ( -0.739 0.739 0.739) 1.280 15.021 ( 1.968 -1.968 -1.968) 3.409 15.021 ( 1.968 -1.968 -1.968) 3.409 15.299 ( 2.833 -2.833 -2.833) 4.906 16.370 ( -2.842 2.842 2.842) 4.922 17.004 ( 5.843 -5.843 -5.843) 10.121 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 2.200 ( -6.819 6.819 6.819) 11.810 2.200 ( -6.819 6.819 6.819) 11.810 2.771 ( -0.101 0.101 0.101) 0.174 3.359 ( 2.171 -2.171 -2.171) 3.761 3.359 ( 2.171 -2.171 -2.171) 3.761 4.429 ( 2.129 -2.129 -2.129) 3.688 4.429 ( 2.129 -2.129 -2.129) 3.688 4.729 ( -12.093 12.093 12.093) 20.946 5.749 ( -4.616 4.616 4.616) 7.995 5.749 ( -4.616 4.616 4.616) 7.995 5.795 ( -8.036 8.036 8.036) 13.918 6.502 ( -4.626 4.626 4.626) 8.013 6.771 ( 1.538 -1.538 -1.538) 2.664 6.771 ( 1.538 -1.538 -1.538) 2.664 6.928 ( 17.649 -17.649 -17.649) 30.568 7.960 ( 2.176 -2.176 -2.176) 3.768 7.960 ( 2.176 -2.176 -2.176) 3.768 9.121 ( -9.374 9.374 9.374) 16.237 9.121 ( -9.374 9.374 9.374) 16.237 9.163 ( -0.119 0.119 0.119) 0.205 9.434 ( 3.575 -3.575 -3.575) 6.192 9.484 ( 6.959 -6.959 -6.959) 12.053 9.484 ( 6.959 -6.959 -6.959) 12.053 9.997 ( -1.585 1.585 1.585) 2.745 9.997 ( -1.585 1.585 1.585) 2.745 10.420 ( -0.863 0.863 0.863) 1.495 10.722 ( 0.377 -0.377 -0.377) 0.653 10.722 ( 0.377 -0.377 -0.377) 0.653 11.396 ( 1.277 -1.277 -1.277) 2.211 11.396 ( 1.277 -1.277 -1.277) 2.211 11.528 ( -1.972 1.972 1.972) 3.415 11.975 ( 0.149 -0.149 -0.149) 0.258 11.975 ( 0.149 -0.149 -0.149) 0.258 12.281 ( -1.166 1.166 1.166) 2.020 12.281 ( -1.166 1.166 1.166) 2.020 12.507 ( -2.600 2.600 2.600) 4.503 14.534 ( -0.844 0.844 0.844) 1.463 14.969 ( 0.855 -0.855 -0.855) 1.480 14.969 ( 0.855 -0.855 -0.855) 1.480 15.178 ( 2.724 -2.724 -2.724) 4.718 16.541 ( -6.273 6.273 6.273) 10.865 16.780 ( 6.771 -6.771 -6.771) 11.727 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.839 ( -0.000 0.000 34.972) 34.972 0.839 ( -0.000 0.000 34.972) 34.972 1.514 ( -0.000 0.000 64.221) 64.221 2.834 ( -0.000 0.000 7.260) 7.260 2.834 ( -0.000 0.000 7.260) 7.260 2.906 ( -0.000 0.000 13.692) 13.692 5.190 ( 0.000 -0.000 -26.279) 26.279 5.286 ( -0.000 0.000 4.886) 4.886 5.286 ( -0.000 0.000 4.886) 4.886 5.352 ( -0.000 0.000 9.035) 9.035 5.624 ( 0.000 -0.000 -4.542) 4.542 6.144 ( 0.000 -0.000 -6.989) 6.989 6.144 ( 0.000 -0.000 -6.989) 6.989 6.657 ( -0.000 0.000 21.794) 21.794 8.277 ( -0.000 0.000 0.657) 0.657 8.277 ( -0.000 0.000 0.657) 0.657 8.546 ( 0.000 -0.000 -9.224) 9.224 8.699 ( 0.000 -0.000 -3.027) 3.027 8.699 ( 0.000 -0.000 -3.027) 3.027 9.189 ( -0.000 0.000 4.625) 4.625 9.189 ( -0.000 0.000 4.625) 4.625 9.220 ( -0.000 0.000 6.445) 6.445 10.158 ( 0.000 -0.000 -0.292) 0.292 10.187 ( -0.000 0.000 2.165) 2.165 10.187 ( -0.000 0.000 2.165) 2.165 10.224 ( 0.000 -0.000 -13.477) 13.477 10.497 ( 0.000 -0.000 -5.673) 5.673 10.607 ( 0.000 -0.000 -0.054) 0.054 11.145 ( -0.000 0.000 15.848) 15.848 11.682 ( 0.000 -0.000 -7.655) 7.655 11.730 ( 0.000 -0.000 -4.883) 4.883 11.986 ( -0.000 0.000 1.074) 1.074 11.986 ( -0.000 0.000 1.074) 1.074 12.020 ( -0.000 0.000 0.539) 0.539 12.020 ( -0.000 0.000 0.539) 0.539 12.118 ( -0.000 0.000 10.676) 10.676 14.492 ( 0.000 -0.000 -0.011) 0.011 15.149 ( 0.000 -0.000 -1.576) 1.576 15.149 ( 0.000 -0.000 -1.576) 1.576 15.231 ( -0.000 0.000 5.286) 5.286 16.445 ( 0.000 -0.000 -6.402) 6.402 17.251 ( 0.000 -0.000 -6.224) 6.224 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.311 ( -5.876 5.876 32.869) 33.903 1.322 ( -7.035 7.035 29.908) 31.520 2.497 ( -20.160 20.160 49.766) 57.354 2.858 ( 3.856 -3.856 8.392) 10.008 3.042 ( -9.022 9.022 11.601) 17.244 3.183 ( -5.522 5.522 15.478) 17.336 4.857 ( 4.080 -4.080 -21.049) 21.825 5.274 ( 12.329 -12.329 -2.610) 17.631 5.295 ( 1.578 -1.578 4.296) 4.841 5.425 ( 1.596 -1.596 5.533) 5.976 5.642 ( -10.143 10.143 14.316) 20.266 5.993 ( 4.426 -4.426 -8.956) 10.926 6.257 ( -13.197 13.197 -10.730) 21.528 6.907 ( -1.305 1.305 16.625) 16.727 8.224 ( 3.246 -3.246 -5.476) 7.146 8.248 ( 1.458 -1.458 -3.738) 4.268 8.346 ( 6.263 -6.263 -11.481) 14.500 8.642 ( 0.934 -0.934 -1.136) 1.742 8.672 ( -0.892 0.892 -1.250) 1.776 9.219 ( 2.348 -2.348 6.978) 7.727 9.294 ( -3.068 3.068 6.839) 8.100 9.377 ( -4.051 4.051 10.076) 11.592 9.980 ( 4.420 -4.420 -17.658) 18.732 10.125 ( 2.122 -2.122 -1.546) 3.376 10.183 ( 2.418 -2.418 1.190) 3.620 10.247 ( -2.180 2.180 2.687) 4.089 10.547 ( -7.096 7.096 -4.553) 11.020 10.628 ( -1.670 1.670 -0.063) 2.362 11.321 ( 1.632 -1.632 18.846) 18.987 11.566 ( 0.927 -0.927 -9.605) 9.694 11.631 ( 2.274 -2.274 -6.258) 7.036 12.004 ( 0.176 -0.176 0.549) 0.603 12.017 ( 0.754 -0.754 0.781) 1.322 12.036 ( -2.929 2.929 1.133) 4.294 12.053 ( -2.343 2.343 1.490) 3.633 12.258 ( 0.047 -0.047 13.280) 13.280 14.495 ( 0.040 -0.040 0.836) 0.838 15.095 ( 2.017 -2.017 -2.953) 4.105 15.112 ( 1.233 -1.233 -2.278) 2.869 15.336 ( -1.702 1.702 6.911) 7.318 16.341 ( 0.804 -0.804 -7.973) 8.054 17.156 ( 0.805 -0.805 -8.973) 9.045 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.815 ( -7.949 7.949 23.549) 26.095 1.834 ( -6.431 6.431 30.754) 32.070 2.864 ( 3.850 -3.850 8.151) 9.802 3.199 ( -11.882 11.882 4.437) 17.380 3.426 ( -1.289 1.289 9.646) 9.816 3.743 ( -21.595 21.595 42.216) 52.105 4.547 ( 4.565 -4.565 -12.906) 14.431 4.869 ( 14.348 -14.348 -5.075) 20.915 5.342 ( -3.084 3.084 1.370) 4.572 5.590 ( -3.562 3.562 11.699) 12.737 5.776 ( 4.509 -4.509 -7.073) 9.523 6.087 ( -11.502 11.502 15.746) 22.639 6.411 ( -11.603 11.603 -12.427) 20.584 7.067 ( 2.119 -2.119 10.867) 11.273 7.848 ( 15.684 -15.684 -18.254) 28.727 8.105 ( 4.560 -4.560 -9.296) 11.314 8.121 ( 3.100 -3.100 -7.723) 8.880 8.718 ( -5.395 5.395 6.123) 9.782 8.749 ( -5.476 5.476 1.923) 7.980 9.249 ( 2.987 -2.987 8.754) 9.720 9.465 ( -4.299 4.299 5.217) 8.011 9.609 ( -3.823 3.823 11.540) 12.744 9.657 ( 4.736 -4.736 -17.376) 18.622 10.010 ( 4.452 -4.452 -4.297) 7.623 10.102 ( 4.395 -4.395 -0.484) 6.234 10.335 ( -2.508 2.508 2.366) 4.264 10.651 ( -5.097 5.097 -3.578) 8.047 10.672 ( -1.952 1.952 -0.242) 2.771 11.411 ( 1.105 -1.105 -7.664) 7.821 11.500 ( 2.358 -2.358 -6.456) 7.266 11.516 ( 1.015 -1.015 13.940) 14.013 11.999 ( 0.764 -0.764 0.865) 1.384 12.006 ( 0.989 -0.989 0.846) 1.635 12.144 ( -3.590 3.590 1.390) 5.264 12.145 ( -4.677 4.677 2.135) 6.950 12.417 ( -0.122 0.122 13.155) 13.156 14.513 ( -0.088 0.088 2.351) 2.355 14.997 ( 2.145 -2.145 -5.150) 5.977 15.045 ( 1.846 -1.846 -2.531) 3.636 15.411 ( 2.821 -2.821 6.211) 7.382 16.282 ( -3.521 3.521 -5.025) 7.074 17.001 ( 2.480 -2.480 -10.930) 11.478 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 2.205 ( -5.036 5.036 14.986) 16.593 2.289 ( -2.377 2.377 27.068) 27.276 2.870 ( 3.839 -3.839 8.349) 9.959 3.367 ( -1.575 1.575 -0.368) 2.257 3.443 ( 4.749 -4.749 2.162) 7.056 4.393 ( -0.241 0.241 -2.576) 2.598 4.549 ( 8.376 -8.376 -3.365) 12.314 4.612 ( -14.074 14.074 22.585) 30.104 5.475 ( -8.797 8.797 -3.043) 12.807 5.737 ( -4.770 4.770 6.555) 9.406 5.755 ( -1.929 1.929 0.236) 2.738 6.467 ( -7.193 7.193 8.291) 13.123 6.569 ( -9.936 9.936 0.289) 14.055 7.029 ( 8.761 -8.761 4.303) 13.116 7.175 ( 21.016 -21.016 -18.748) 35.141 7.936 ( 1.157 -1.157 -5.905) 6.128 7.962 ( 2.130 -2.130 -7.620) 8.194 8.944 ( -8.850 8.850 0.613) 12.531 9.004 ( -9.850 9.850 10.452) 17.415 9.281 ( 3.167 -3.167 8.495) 9.603 9.385 ( 1.280 -1.280 -14.389) 14.502 9.531 ( 2.981 -2.981 -1.489) 4.471 9.660 ( 8.576 -8.576 1.497) 12.221 9.955 ( -2.927 2.927 3.296) 5.292 10.025 ( 1.599 -1.599 1.436) 2.679 10.406 ( -1.511 1.511 1.259) 2.480 10.683 ( -1.793 1.793 -4.596) 5.249 10.703 ( -0.913 0.913 -0.070) 1.294 11.304 ( -1.624 1.624 -9.312) 9.591 11.387 ( 0.890 -0.890 -5.573) 5.713 11.629 ( 2.411 -2.411 10.792) 11.318 11.992 ( 0.937 -0.937 0.743) 1.520 11.993 ( 0.807 -0.807 1.482) 1.870 12.235 ( -2.937 2.937 0.305) 4.164 12.280 ( -2.660 2.660 4.338) 5.742 12.547 ( 0.476 -0.476 8.626) 8.652 14.556 ( -0.371 0.371 3.743) 3.780 14.886 ( 0.948 -0.948 -7.179) 7.303 14.980 ( 1.263 -1.263 -1.891) 2.602 15.363 ( 6.533 -6.533 7.274) 11.760 16.399 ( -8.552 8.552 -0.770) 12.118 16.793 ( 3.758 -3.758 -11.832) 12.971 ======================= Grid point 14 (10/35) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 2.310 ( 5.455 -5.455 0.817) 7.758 2.470 ( 10.085 -10.085 15.517) 21.076 2.879 ( 4.458 -4.458 9.223) 11.172 3.370 ( 1.565 -1.565 2.470) 3.317 3.384 ( -0.256 0.256 4.863) 4.876 4.393 ( 2.025 -2.025 -3.214) 4.305 4.445 ( -2.790 2.790 3.628) 5.360 4.836 ( 3.518 -3.518 -1.127) 5.101 5.632 ( -8.269 8.269 -7.646) 13.972 5.656 ( 1.767 -1.767 -14.239) 14.456 5.934 ( 6.695 -6.695 0.179) 9.470 6.538 ( 0.599 -0.599 -8.381) 8.423 6.772 ( -1.148 1.148 2.998) 3.410 6.844 ( 6.402 -6.402 10.754) 14.058 6.878 ( -6.142 6.142 15.970) 18.180 7.873 ( -2.112 2.112 -6.342) 7.010 7.914 ( -2.601 2.601 -1.903) 4.142 9.084 ( -1.317 1.317 -4.885) 5.228 9.229 ( 3.812 -3.812 -2.948) 6.145 9.259 ( 4.570 -4.570 -3.758) 7.476 9.313 ( -4.522 4.522 -3.243) 7.170 9.430 ( -5.768 5.768 7.239) 10.906 9.521 ( 3.744 -3.744 8.504) 10.018 9.999 ( 2.266 -2.266 -2.316) 3.954 10.046 ( 0.282 -0.282 3.669) 3.691 10.425 ( 0.226 -0.226 -0.635) 0.711 10.654 ( -1.500 1.500 -5.530) 5.923 10.730 ( -0.740 0.740 1.903) 2.172 11.289 ( -4.536 4.536 -5.536) 8.473 11.343 ( -1.821 1.821 -3.536) 4.374 11.653 ( 4.215 -4.215 6.687) 8.959 11.983 ( 0.523 -0.523 0.636) 0.976 11.997 ( 0.705 -0.705 2.058) 2.287 12.273 ( -0.785 0.785 -1.473) 1.845 12.323 ( 2.482 -2.482 1.816) 3.951 12.577 ( 2.852 -2.852 2.938) 4.989 14.591 ( 2.120 -2.120 3.733) 4.788 14.823 ( -3.856 3.856 -7.042) 8.907 14.954 ( -0.384 0.384 -0.559) 0.779 15.340 ( 4.590 -4.590 12.258) 13.871 16.529 ( 0.714 -0.714 -12.021) 12.063 16.654 ( -6.593 6.593 1.027) 9.380 ======================= Grid point 15 (11/35) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 2.011 ( 14.756 -14.756 -7.204) 22.076 2.220 ( 19.965 -19.965 6.343) 28.939 2.874 ( 4.638 -4.638 8.461) 10.705 3.373 ( 1.497 -1.497 -2.322) 3.143 3.435 ( 2.241 -2.241 0.914) 3.299 4.377 ( 26.977 -26.977 -11.997) 39.993 4.401 ( -5.982 5.982 -1.297) 8.559 4.620 ( -5.386 5.386 7.942) 11.004 5.433 ( 2.280 -2.280 -12.869) 13.267 5.639 ( 0.597 -0.597 -5.794) 5.855 5.733 ( 2.308 -2.308 2.708) 4.242 6.383 ( 3.228 -3.228 -10.995) 11.905 6.530 ( 9.195 -9.195 -7.193) 14.860 7.105 ( 3.551 -3.551 14.419) 15.268 7.416 ( -19.651 19.651 21.152) 34.925 7.946 ( -8.476 8.476 -2.106) 12.170 8.001 ( -6.465 6.465 -1.471) 9.260 8.842 ( 8.076 -8.076 -9.644) 14.948 9.001 ( 10.128 -10.128 -2.199) 14.491 9.211 ( 0.866 -0.866 2.606) 2.879 9.477 ( -10.615 10.615 0.682) 15.027 9.535 ( 1.910 -1.910 -1.988) 3.354 9.685 ( 0.458 -0.458 6.768) 6.799 9.893 ( -1.822 1.822 -3.911) 4.684 10.073 ( 0.756 -0.756 6.406) 6.494 10.384 ( 1.662 -1.662 -2.427) 3.378 10.624 ( -1.846 1.846 -7.232) 7.689 10.765 ( 0.327 -0.327 2.034) 2.086 11.376 ( -5.670 5.670 -0.958) 8.076 11.391 ( -4.389 4.389 -0.918) 6.274 11.585 ( 7.334 -7.334 4.547) 11.325 11.985 ( 0.023 -0.023 0.917) 0.918 12.006 ( 0.648 -0.648 2.131) 2.320 12.221 ( 4.168 -4.168 -4.034) 7.143 12.240 ( 1.437 -1.437 -2.438) 3.174 12.485 ( 6.509 -6.509 0.579) 9.224 14.549 ( 3.131 -3.131 1.708) 4.747 14.900 ( -6.729 6.729 -3.216) 10.045 14.983 ( -2.009 2.009 0.482) 2.881 15.410 ( 3.095 -3.095 12.296) 13.052 16.344 ( 1.174 -1.174 -9.878) 10.017 16.875 ( -8.595 8.595 1.727) 12.277 ======================= Grid point 16 (12/35) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.530 ( 18.460 -18.460 -7.114) 27.058 1.756 ( 23.804 -23.804 2.850) 33.784 2.862 ( 4.375 -4.375 7.489) 9.715 3.130 ( 22.287 -22.287 -16.576) 35.611 3.190 ( 6.883 -6.883 -9.911) 13.892 3.550 ( 27.092 -27.092 -0.477) 38.316 4.645 ( -13.807 13.807 1.394) 19.576 4.921 ( -10.720 10.720 8.184) 17.228 5.285 ( 1.073 -1.073 -5.759) 5.956 5.495 ( 5.678 -5.678 -0.814) 8.071 5.889 ( -4.683 4.683 9.081) 11.240 6.009 ( 17.754 -17.754 -1.389) 25.147 6.364 ( -5.067 5.067 -19.409) 20.689 7.052 ( 10.288 -10.288 6.070) 15.764 8.028 ( -14.918 14.918 11.015) 23.800 8.148 ( -6.944 6.944 1.058) 9.877 8.165 ( -8.130 8.130 -0.108) 11.498 8.617 ( 2.516 -2.516 -4.938) 6.087 8.792 ( 6.824 -6.824 1.054) 9.707 9.212 ( 2.287 -2.287 4.016) 5.156 9.385 ( 4.798 -4.798 -6.869) 9.656 9.524 ( 8.526 -8.526 -2.476) 12.309 9.781 ( -12.541 12.541 2.751) 17.947 10.035 ( -5.109 5.109 2.443) 7.627 10.153 ( -0.526 0.526 5.388) 5.439 10.302 ( 2.401 -2.401 -2.964) 4.507 10.572 ( -1.412 1.412 -7.279) 7.548 10.750 ( 2.175 -2.175 0.675) 3.149 11.398 ( 10.103 -10.103 3.078) 14.616 11.507 ( -5.343 5.343 0.436) 7.569 11.529 ( -5.346 5.346 0.341) 7.568 12.000 ( 0.012 -0.012 1.499) 1.499 12.013 ( 0.525 -0.525 1.250) 1.454 12.084 ( 2.357 -2.357 -5.042) 6.044 12.165 ( 2.634 -2.634 -1.561) 4.039 12.313 ( 7.902 -7.902 0.004) 11.175 14.508 ( 1.516 -1.516 0.747) 2.271 15.022 ( -5.229 5.229 -0.656) 7.425 15.047 ( -2.656 2.656 0.582) 3.801 15.417 ( 5.126 -5.126 4.279) 8.418 16.295 ( -3.311 3.311 -2.574) 5.344 17.073 ( -6.991 6.991 0.763) 9.917 ======================= Grid point 17 (13/35) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.020 ( 20.744 -20.744 -0.000) 29.337 1.196 ( 25.329 -25.329 -0.000) 35.820 2.169 ( 43.185 -43.185 -0.000) 61.072 2.828 ( 3.566 -3.566 -0.000) 5.042 2.929 ( 7.292 -7.292 -0.000) 10.312 3.123 ( 14.093 -14.093 -0.000) 19.931 5.024 ( -17.086 17.086 0.000) 24.163 5.226 ( -8.271 8.271 0.000) 11.697 5.238 ( 0.374 -0.374 -0.000) 0.529 5.407 ( 0.421 -0.421 -0.000) 0.595 5.581 ( 14.441 -14.441 -0.000) 20.423 6.112 ( -4.429 4.429 0.000) 6.263 6.288 ( -1.257 1.257 0.000) 1.777 6.801 ( 13.809 -13.809 -0.000) 19.528 8.234 ( -0.983 0.983 0.000) 1.390 8.262 ( -2.838 2.838 0.000) 4.014 8.418 ( -9.866 9.866 0.000) 13.953 8.627 ( -3.935 3.935 0.000) 5.565 8.708 ( 1.251 -1.251 -0.000) 1.769 9.194 ( 2.268 -2.268 -0.000) 3.207 9.224 ( 3.656 -3.656 -0.000) 5.170 9.321 ( 7.040 -7.040 -0.000) 9.956 10.088 ( -11.250 11.250 0.000) 15.910 10.128 ( -2.101 2.101 0.000) 2.972 10.190 ( 0.440 -0.440 -0.000) 0.622 10.221 ( 2.290 -2.290 -0.000) 3.238 10.552 ( -1.375 1.375 0.000) 1.945 10.692 ( 2.868 -2.868 -0.000) 4.056 11.173 ( 9.650 -9.650 -0.000) 13.648 11.633 ( -4.963 4.963 0.000) 7.019 11.660 ( -4.825 4.825 0.000) 6.824 12.001 ( 1.281 -1.281 -0.000) 1.812 12.012 ( 0.115 -0.115 -0.000) 0.163 12.019 ( 0.135 -0.135 -0.000) 0.192 12.088 ( 3.163 -3.163 -0.000) 4.472 12.141 ( 6.470 -6.470 -0.000) 9.150 14.493 ( 0.289 -0.289 -0.000) 0.408 15.110 ( -2.283 2.283 0.000) 3.229 15.114 ( -2.823 2.823 0.000) 3.993 15.305 ( 5.290 -5.290 -0.000) 7.482 16.390 ( -4.696 4.696 0.000) 6.642 17.214 ( -4.757 4.757 0.000) 6.728 ======================= Grid point 20 (14/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.602 ( -0.000 0.000 29.821) 29.821 1.602 ( -0.000 0.000 29.821) 29.821 2.973 ( -0.000 0.000 60.572) 60.572 3.020 ( -0.000 0.000 7.707) 7.707 3.020 ( -0.000 0.000 7.707) 7.707 3.328 ( -0.000 0.000 21.374) 21.374 4.697 ( 0.000 -0.000 -13.821) 13.821 5.466 ( 0.000 -0.000 -9.084) 9.084 5.471 ( -0.000 0.000 10.857) 10.857 5.471 ( -0.000 0.000 10.857) 10.857 5.626 ( -0.000 0.000 13.150) 13.150 5.924 ( 0.000 -0.000 -11.253) 11.253 5.924 ( 0.000 -0.000 -11.253) 11.253 7.043 ( -0.000 0.000 10.220) 10.220 8.197 ( 0.000 -0.000 -8.254) 8.254 8.197 ( 0.000 -0.000 -8.254) 8.254 8.261 ( 0.000 -0.000 -13.897) 13.897 8.627 ( 0.000 -0.000 -2.971) 2.971 8.627 ( 0.000 -0.000 -2.971) 2.971 9.386 ( -0.000 0.000 12.111) 12.111 9.386 ( -0.000 0.000 12.111) 12.111 9.431 ( -0.000 0.000 11.233) 11.233 9.781 ( 0.000 -0.000 -23.771) 23.771 10.148 ( 0.000 -0.000 -0.482) 0.482 10.252 ( -0.000 0.000 3.035) 3.035 10.252 ( -0.000 0.000 3.035) 3.035 10.403 ( 0.000 -0.000 -2.308) 2.308 10.610 ( -0.000 0.000 0.440) 0.440 11.439 ( 0.000 -0.000 -13.213) 13.213 11.564 ( 0.000 -0.000 -9.273) 9.273 11.573 ( -0.000 0.000 20.148) 20.148 12.018 ( -0.000 0.000 1.582) 1.582 12.018 ( -0.000 0.000 1.582) 1.582 12.046 ( -0.000 0.000 1.733) 1.733 12.046 ( -0.000 0.000 1.733) 1.733 12.426 ( -0.000 0.000 14.568) 14.568 14.512 ( -0.000 0.000 2.357) 2.357 15.096 ( 0.000 -0.000 -2.949) 2.949 15.096 ( 0.000 -0.000 -2.949) 2.949 15.406 ( -0.000 0.000 9.626) 9.626 16.228 ( 0.000 -0.000 -12.060) 12.060 17.041 ( 0.000 -0.000 -11.648) 11.648 ======================= Grid point 21 (15/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.967 ( -3.503 3.503 24.064) 24.569 2.043 ( -8.244 8.244 28.299) 30.606 3.063 ( 3.263 -3.263 8.269) 9.470 3.104 ( -1.885 1.885 8.133) 8.559 3.579 ( 0.843 -0.843 18.577) 18.615 3.840 ( -13.672 13.672 48.880) 52.565 4.543 ( 3.930 -3.930 -4.645) 7.244 5.127 ( 13.862 -13.862 -8.849) 21.508 5.457 ( 6.686 -6.686 9.159) 13.164 5.634 ( -2.205 2.205 7.485) 8.109 5.755 ( 2.129 -2.129 -9.993) 10.437 5.987 ( -11.524 11.524 12.992) 20.842 5.997 ( -12.807 12.807 -7.570) 19.630 7.145 ( -1.743 1.743 2.958) 3.850 7.958 ( 9.722 -9.722 -14.228) 19.785 8.061 ( 1.409 -1.409 -11.415) 11.587 8.078 ( 2.911 -2.911 -10.775) 11.535 8.634 ( -3.596 3.596 -2.231) 5.553 8.645 ( -4.498 4.498 0.028) 6.361 9.460 ( 3.972 -3.972 12.531) 13.732 9.468 ( 1.448 -1.448 -23.602) 23.691 9.534 ( 0.100 -0.100 11.125) 11.126 9.656 ( -4.414 4.414 13.333) 14.722 10.089 ( 4.314 -4.314 -1.504) 6.284 10.208 ( 4.477 -4.477 1.102) 6.426 10.309 ( -1.848 1.848 2.235) 3.438 10.482 ( -5.753 5.753 -1.317) 8.242 10.637 ( -1.354 1.354 1.065) 2.192 11.274 ( -0.218 0.218 -14.802) 14.806 11.436 ( 0.746 -0.746 -10.343) 10.397 11.774 ( 2.924 -2.924 18.375) 18.834 12.031 ( 0.549 -0.549 1.754) 1.919 12.047 ( 0.896 -0.896 1.931) 2.310 12.087 ( -3.185 3.185 3.877) 5.943 12.094 ( -2.089 2.089 1.842) 3.481 12.584 ( 0.488 -0.488 12.927) 12.945 14.551 ( 0.285 -0.285 4.520) 4.538 15.018 ( 3.061 -3.061 -3.293) 5.439 15.046 ( 1.046 -1.046 -3.174) 3.502 15.540 ( -0.025 0.025 10.431) 10.431 16.101 ( -2.799 2.799 -12.487) 13.100 16.887 ( 0.576 -0.576 -13.757) 13.781 ======================= Grid point 22 (16/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 2.287 ( -3.456 3.456 15.142) 15.911 2.587 ( -6.824 6.824 31.573) 33.015 3.086 ( 3.681 -3.681 10.314) 11.554 3.258 ( -5.380 5.380 1.695) 7.795 3.659 ( 7.618 -7.618 11.372) 15.665 4.399 ( 3.559 -3.559 -1.704) 5.314 4.615 ( -9.406 9.406 26.822) 29.939 4.723 ( 11.471 -11.471 -7.537) 17.889 5.436 ( 3.687 -3.687 7.287) 8.960 5.667 ( -1.071 1.071 -8.954) 9.081 5.698 ( -4.752 4.752 4.729) 8.217 6.337 ( -14.611 14.611 9.870) 22.899 6.347 ( -8.754 8.754 3.907) 12.982 7.168 ( 0.465 -0.465 -1.977) 2.084 7.440 ( 18.482 -18.482 -15.931) 30.609 7.889 ( 1.428 -1.428 -11.606) 11.781 7.917 ( 2.685 -2.685 -3.308) 5.036 8.745 ( -7.527 7.527 -1.507) 10.751 8.856 ( -10.978 10.978 4.347) 16.123 9.172 ( -0.572 0.572 -22.674) 22.688 9.489 ( 5.399 -5.399 9.488) 12.179 9.628 ( 3.127 -3.127 7.210) 8.458 9.878 ( 3.633 -3.633 8.729) 10.128 9.950 ( 0.442 -0.442 2.001) 2.096 10.115 ( 4.146 -4.146 2.096) 6.227 10.376 ( -2.080 2.080 0.874) 3.069 10.566 ( -3.292 3.292 -3.496) 5.822 10.686 ( -1.246 1.246 1.838) 2.547 11.126 ( -1.968 1.968 -13.589) 13.871 11.305 ( -0.071 0.071 -9.966) 9.966 11.845 ( 4.560 -4.560 10.276) 12.132 12.035 ( 1.603 -1.603 1.314) 2.620 12.038 ( 0.867 -0.867 2.337) 2.640 12.169 ( -2.791 2.791 0.612) 3.994 12.274 ( -4.290 4.290 9.800) 11.526 12.685 ( 1.729 -1.729 8.188) 8.545 14.588 ( 0.607 -0.607 2.901) 3.025 14.906 ( 4.006 -4.006 -0.819) 5.725 14.983 ( 1.231 -1.231 -2.594) 3.124 15.592 ( 4.757 -4.757 8.731) 11.022 16.133 ( -9.806 9.806 -7.323) 15.683 16.695 ( 1.468 -1.468 -14.631) 14.777 ======================= Grid point 23 (17/35) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 2.429 ( 1.929 -1.929 3.981) 4.826 2.967 ( 8.529 -8.529 28.090) 30.570 3.142 ( 3.958 -3.958 13.728) 14.825 3.386 ( -5.212 5.212 2.653) 7.834 3.523 ( 9.864 -9.864 4.166) 14.559 4.332 ( -3.941 3.941 -7.943) 9.703 4.443 ( 6.214 -6.214 -5.323) 10.275 4.893 ( -0.740 0.740 7.228) 7.304 5.440 ( -1.492 1.492 -0.751) 2.239 5.518 ( 1.084 -1.084 -14.055) 14.139 6.060 ( -3.967 3.967 14.839) 15.864 6.436 ( -1.095 1.095 -6.710) 6.887 6.843 ( -13.768 13.768 17.384) 26.102 6.854 ( 12.453 -12.453 -6.900) 18.914 7.123 ( 2.894 -2.894 3.523) 5.400 7.737 ( -0.048 0.048 -11.390) 11.390 7.851 ( 2.055 -2.055 -2.245) 3.672 8.923 ( -8.257 8.257 -1.362) 11.756 9.026 ( -6.820 6.820 -14.356) 17.295 9.217 ( -13.172 13.172 6.640) 19.775 9.370 ( 9.559 -9.559 -0.570) 13.531 9.518 ( 8.691 -8.691 0.279) 12.294 9.747 ( 7.106 -7.106 5.208) 11.319 10.065 ( 3.653 -3.653 1.553) 5.394 10.099 ( -1.303 1.303 7.752) 7.968 10.409 ( -0.740 0.740 -1.487) 1.819 10.557 ( -0.820 0.820 -4.892) 5.028 10.740 ( -0.840 0.840 3.391) 3.593 11.084 ( -5.777 5.777 -8.288) 11.637 11.228 ( -2.475 2.475 -7.542) 8.314 11.836 ( 4.320 -4.320 6.660) 9.038 12.010 ( 1.222 -1.222 0.386) 1.770 12.047 ( 0.935 -0.935 2.791) 3.088 12.222 ( -1.877 1.877 -1.293) 2.953 12.424 ( 1.528 -1.528 6.945) 7.273 12.691 ( 3.052 -3.052 3.253) 5.404 14.605 ( -2.285 2.285 -1.454) 3.544 14.808 ( 5.618 -5.618 2.281) 8.266 14.941 ( 0.243 -0.243 -1.320) 1.365 15.598 ( 4.311 -4.311 12.569) 13.969 16.288 ( -8.139 8.139 -10.807) 15.789 16.527 ( -1.855 1.855 -7.838) 8.265 ======================= Grid point 24 (18/35) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 2.279 ( 11.364 -11.364 -1.715) 16.162 2.812 ( 20.715 -20.715 10.490) 31.117 3.155 ( 8.570 -8.570 11.998) 17.054 3.390 ( 2.374 -2.374 -2.693) 4.304 3.510 ( 1.356 -1.356 3.590) 4.070 4.311 ( 0.473 -0.473 -2.626) 2.710 4.432 ( -10.726 10.726 -3.894) 15.661 4.847 ( 13.519 -13.519 2.570) 19.291 5.346 ( 1.443 -1.443 -8.545) 8.785 5.498 ( -5.594 5.594 -3.160) 8.519 5.937 ( 11.533 -11.533 4.383) 16.888 6.198 ( 3.702 -3.702 -15.813) 16.657 6.849 ( 7.671 -7.671 2.316) 11.093 7.293 ( -3.808 3.808 16.918) 17.755 7.295 ( -11.055 11.055 21.002) 26.182 7.662 ( -7.846 7.846 -11.573) 16.033 7.770 ( -4.237 4.237 -11.615) 13.070 8.969 ( 6.811 -6.811 -3.224) 10.157 9.134 ( -5.987 5.987 -3.287) 9.082 9.194 ( -0.999 0.999 -0.393) 1.467 9.282 ( 4.121 -4.121 -0.347) 5.838 9.620 ( -11.919 11.919 5.532) 17.741 9.644 ( 6.474 -6.474 1.774) 9.326 9.929 ( 7.120 -7.120 -2.485) 10.371 10.172 ( 1.288 -1.288 5.827) 6.105 10.380 ( 0.637 -0.637 -3.016) 3.148 10.518 ( -0.644 0.644 -4.369) 4.463 10.790 ( -0.177 0.177 2.304) 2.317 11.191 ( -7.988 7.988 -2.351) 11.539 11.257 ( -5.111 5.111 -2.796) 7.750 11.793 ( 5.284 -5.284 4.220) 8.582 11.996 ( 0.147 -0.147 0.303) 0.367 12.055 ( 1.052 -1.052 2.251) 2.699 12.225 ( -0.217 0.217 -1.996) 2.019 12.336 ( 7.826 -7.826 -0.492) 11.078 12.635 ( 4.688 -4.688 1.635) 6.828 14.674 ( 1.609 -1.609 2.293) 3.231 14.708 ( -2.287 2.287 -2.331) 3.987 14.945 ( -1.305 1.305 -0.207) 1.857 15.663 ( 4.943 -4.943 13.474) 15.179 16.195 ( -1.840 1.840 -13.977) 14.218 16.668 ( -9.573 9.573 0.067) 13.538 ======================= Grid point 25 (19/35) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.919 ( 17.289 -17.289 -0.000) 24.450 2.343 ( 23.690 -23.690 -0.000) 33.503 3.052 ( 6.441 -6.441 -0.000) 9.108 3.276 ( 5.575 -5.575 -0.000) 7.884 3.391 ( 9.107 -9.107 -0.000) 12.879 4.279 ( 31.741 -31.741 -0.000) 44.888 4.388 ( -8.072 8.072 0.000) 11.416 4.695 ( -11.598 11.598 0.000) 16.402 5.270 ( 0.957 -0.957 -0.000) 1.354 5.566 ( 0.256 -0.256 -0.000) 0.362 5.905 ( -1.001 1.001 0.000) 1.416 6.063 ( -4.569 4.569 0.000) 6.462 6.489 ( 20.334 -20.334 -0.000) 28.757 7.298 ( 7.409 -7.409 -0.000) 10.478 7.818 ( -14.311 14.311 0.000) 20.238 7.844 ( -12.347 12.347 0.000) 17.461 7.906 ( -13.531 13.531 0.000) 19.136 8.725 ( 8.930 -8.930 -0.000) 12.629 8.986 ( 9.053 -9.053 -0.000) 12.803 9.256 ( -1.463 1.463 0.000) 2.070 9.484 ( 7.060 -7.060 -0.000) 9.985 9.487 ( -13.157 13.157 0.000) 18.607 9.715 ( 8.937 -8.937 -0.000) 12.639 9.901 ( -8.515 8.515 0.000) 12.042 10.189 ( 0.387 -0.387 -0.000) 0.547 10.329 ( 1.766 -1.766 -0.000) 2.497 10.502 ( -0.777 0.777 0.000) 1.099 10.793 ( 1.021 -1.021 -0.000) 1.444 11.367 ( -7.619 7.619 0.000) 10.774 11.376 ( -5.840 5.840 0.000) 8.258 11.659 ( 8.811 -8.811 -0.000) 12.461 12.007 ( -0.557 0.557 0.000) 0.788 12.043 ( 1.126 -1.126 -0.000) 1.593 12.147 ( 6.275 -6.275 -0.000) 8.874 12.199 ( 1.242 -1.242 -0.000) 1.757 12.499 ( 7.469 -7.469 -0.000) 10.563 14.577 ( 3.956 -3.956 -0.000) 5.595 14.861 ( -7.643 7.643 0.000) 10.808 14.989 ( -2.409 2.409 0.000) 3.407 15.600 ( 6.916 -6.916 -0.000) 9.780 16.183 ( -3.787 3.787 0.000) 5.355 16.889 ( -8.929 8.929 0.000) 12.627 ======================= Grid point 30 (20/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 2.183 ( -0.000 0.000 18.895) 18.895 2.183 ( -0.000 0.000 18.895) 18.895 3.182 ( -0.000 0.000 6.721) 6.721 3.182 ( -0.000 0.000 6.721) 6.721 3.855 ( -0.000 0.000 23.113) 23.113 4.298 ( -0.000 0.000 51.435) 51.435 4.604 ( -0.000 0.000 5.808) 5.808 5.201 ( 0.000 -0.000 -13.566) 13.566 5.598 ( 0.000 -0.000 -9.737) 9.737 5.598 ( 0.000 -0.000 -9.737) 9.737 5.825 ( -0.000 0.000 12.438) 12.438 5.825 ( -0.000 0.000 12.438) 12.438 5.876 ( -0.000 0.000 6.553) 6.553 7.094 ( 0.000 -0.000 -6.646) 6.646 7.930 ( 0.000 -0.000 -13.262) 13.262 7.930 ( 0.000 -0.000 -13.262) 13.262 8.002 ( 0.000 -0.000 -5.377) 5.377 8.556 ( 0.000 -0.000 -3.002) 3.002 8.556 ( 0.000 -0.000 -3.002) 3.002 9.163 ( 0.000 -0.000 -27.981) 27.981 9.707 ( -0.000 0.000 14.039) 14.039 9.707 ( -0.000 0.000 14.039) 14.039 9.715 ( -0.000 0.000 12.400) 12.400 10.133 ( 0.000 -0.000 -0.956) 0.956 10.307 ( -0.000 0.000 1.154) 1.154 10.307 ( -0.000 0.000 1.154) 1.154 10.391 ( -0.000 0.000 1.437) 1.437 10.641 ( -0.000 0.000 2.667) 2.667 11.085 ( 0.000 -0.000 -16.374) 16.374 11.308 ( 0.000 -0.000 -12.371) 12.371 12.054 ( -0.000 0.000 20.413) 20.413 12.060 ( -0.000 0.000 2.044) 2.044 12.060 ( -0.000 0.000 2.044) 2.044 12.093 ( -0.000 0.000 1.948) 1.948 12.093 ( -0.000 0.000 1.948) 1.948 12.716 ( -0.000 0.000 8.322) 8.322 14.642 ( -0.000 0.000 9.788) 9.788 15.020 ( 0.000 -0.000 -3.216) 3.216 15.020 ( 0.000 -0.000 -3.216) 3.216 15.670 ( -0.000 0.000 12.803) 12.803 15.889 ( 0.000 -0.000 -16.915) 16.915 16.724 ( 0.000 -0.000 -15.137) 15.137 ======================= Grid point 31 (21/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 2.382 ( -1.655 1.655 10.844) 11.094 2.548 ( -14.651 14.651 13.545) 24.753 3.245 ( 1.304 -1.304 7.441) 7.666 3.276 ( -0.880 0.880 7.985) 8.081 4.036 ( 7.277 -7.277 19.983) 22.477 4.596 ( 10.144 -10.144 8.677) 16.766 4.810 ( -0.450 0.450 25.486) 25.494 4.874 ( 10.571 -10.571 -12.940) 19.772 5.512 ( -1.620 1.620 -11.180) 11.412 5.585 ( -5.522 5.522 -2.521) 8.206 5.737 ( 6.514 -6.514 16.573) 18.962 6.145 ( -12.449 12.449 13.036) 21.906 6.182 ( -8.597 8.597 4.452) 12.947 7.011 ( -3.953 3.953 -15.003) 16.011 7.635 ( 11.745 -11.745 -12.483) 20.778 7.772 ( 0.634 -0.634 -11.948) 11.982 7.981 ( 1.323 -1.323 5.188) 5.515 8.578 ( -4.526 4.526 -2.166) 6.757 8.628 ( -8.578 8.578 -1.093) 12.180 8.858 ( -1.345 1.345 -25.960) 26.030 9.737 ( 5.828 -5.828 9.960) 12.928 9.820 ( 3.406 -3.406 10.373) 11.437 9.955 ( -3.867 3.867 10.563) 11.895 10.062 ( 4.511 -4.511 -0.117) 6.381 10.243 ( 4.186 -4.186 1.616) 6.137 10.333 ( -1.701 1.701 -0.615) 2.482 10.475 ( -3.048 3.048 1.300) 4.502 10.697 ( -0.896 0.896 4.730) 4.897 10.913 ( -1.520 1.520 -15.114) 15.266 11.164 ( -0.438 0.438 -12.533) 12.548 12.034 ( 3.640 -3.640 4.254) 6.678 12.080 ( 0.381 -0.381 2.196) 2.261 12.090 ( 1.646 -1.646 1.176) 2.608 12.129 ( -1.395 1.395 0.930) 2.182 12.331 ( -3.310 3.310 16.064) 16.732 12.773 ( 0.289 -0.289 1.955) 1.998 14.704 ( 5.200 -5.200 6.632) 9.903 14.977 ( 0.760 -0.760 -2.464) 2.688 14.991 ( 0.781 -0.781 3.381) 3.557 15.722 ( -1.162 1.162 -9.933) 10.068 15.858 ( -4.653 4.653 6.971) 9.586 16.537 ( 0.438 -0.438 -15.736) 15.748 ======================= Grid point 32 (22/35) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 2.490 ( -0.224 0.224 3.302) 3.317 3.108 ( -19.901 19.901 7.398) 29.101 3.304 ( 0.598 -0.598 6.410) 6.466 3.400 ( 0.822 -0.822 12.930) 12.982 3.939 ( 16.476 -16.476 10.250) 25.455 4.287 ( 13.601 -13.601 -8.178) 20.900 4.532 ( 7.058 -7.058 -7.455) 12.459 4.997 ( -0.001 0.001 10.969) 10.969 5.402 ( 0.613 -0.613 -8.431) 8.476 5.485 ( 4.766 -4.766 -3.610) 7.646 6.112 ( -5.536 5.536 14.428) 16.416 6.371 ( -5.524 5.524 10.618) 13.182 6.641 ( -17.164 17.164 10.488) 26.442 6.951 ( -7.936 7.936 -17.438) 20.737 7.147 ( 17.995 -17.995 -7.344) 26.488 7.632 ( 1.197 -1.197 -8.299) 8.470 8.017 ( 6.287 -6.287 9.203) 12.796 8.673 ( -7.116 7.116 -16.958) 19.719 8.711 ( -8.101 8.101 -0.961) 11.496 8.917 ( -15.019 15.019 1.081) 21.268 9.621 ( 10.456 -10.456 2.093) 14.935 9.749 ( 8.877 -8.877 2.644) 12.830 9.931 ( 5.098 -5.098 1.212) 7.311 10.161 ( -2.147 2.147 8.698) 9.213 10.180 ( 3.721 -3.721 1.895) 5.593 10.353 ( -1.610 1.610 -3.061) 3.815 10.526 ( 0.227 -0.227 0.985) 1.036 10.780 ( -0.246 0.246 6.032) 6.042 10.845 ( -5.775 5.775 -8.867) 12.055 11.061 ( -2.796 2.796 -9.711) 10.485 11.993 ( 3.806 -3.806 3.539) 6.441 12.048 ( 2.075 -2.075 -0.437) 2.967 12.094 ( 0.554 -0.554 2.001) 2.149 12.168 ( -1.665 1.665 -0.580) 2.425 12.546 ( -0.237 0.237 10.972) 10.977 12.750 ( 0.919 -0.919 -2.550) 2.862 14.599 ( 4.029 -4.029 -0.916) 5.771 14.937 ( 0.680 -0.680 -1.132) 1.485 14.999 ( 5.549 -5.549 5.858) 9.792 15.737 ( -5.303 5.303 1.095) 7.579 16.026 ( -2.995 2.995 1.338) 4.442 16.370 ( -1.855 1.855 -11.404) 11.702 ======================= Grid point 33 (23/35) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 2.459 ( 4.621 -4.621 -0.000) 6.535 3.300 ( 10.491 -10.491 -0.000) 14.836 3.352 ( -0.665 0.665 0.000) 0.941 3.558 ( -0.972 0.972 0.000) 1.374 3.577 ( 16.979 -16.979 -0.000) 24.012 4.084 ( -9.571 9.571 0.000) 13.535 4.361 ( 4.740 -4.740 -0.000) 6.703 5.053 ( 2.466 -2.466 -0.000) 3.487 5.324 ( 1.282 -1.282 -0.000) 1.814 5.395 ( -0.319 0.319 0.000) 0.451 6.135 ( 3.149 -3.149 -0.000) 4.454 6.411 ( 17.283 -17.283 -0.000) 24.441 6.886 ( -1.470 1.470 0.000) 2.079 7.110 ( -14.930 14.930 0.000) 21.115 7.135 ( -18.389 18.389 0.000) 26.007 7.527 ( 2.932 -2.932 -0.000) 4.146 7.819 ( 12.056 -12.056 -0.000) 17.049 8.837 ( -12.770 12.770 0.000) 18.060 8.905 ( -8.041 8.041 0.000) 11.372 9.295 ( -14.943 14.943 0.000) 21.133 9.352 ( 12.043 -12.043 -0.000) 17.032 9.526 ( 9.880 -9.880 -0.000) 13.972 9.812 ( 6.269 -6.269 -0.000) 8.865 10.077 ( 5.951 -5.951 -0.000) 8.416 10.241 ( 0.476 -0.476 -0.000) 0.674 10.351 ( -0.800 0.800 0.000) 1.132 10.503 ( 1.115 -1.115 -0.000) 1.577 10.811 ( 0.464 -0.464 -0.000) 0.656 10.975 ( -8.582 8.582 0.000) 12.137 11.107 ( -5.482 5.482 0.000) 7.753 11.925 ( 4.129 -4.129 -0.000) 5.839 12.006 ( 0.936 -0.936 -0.000) 1.324 12.093 ( 0.817 -0.817 -0.000) 1.155 12.195 ( -1.169 1.169 0.000) 1.653 12.524 ( 6.774 -6.774 -0.000) 9.580 12.717 ( 1.385 -1.385 -0.000) 1.958 14.568 ( -2.374 2.374 0.000) 3.357 14.867 ( 7.638 -7.638 -0.000) 10.801 14.924 ( -0.220 0.220 0.000) 0.312 15.918 ( 6.314 -6.314 -0.000) 8.929 15.961 ( -7.433 7.433 0.000) 10.512 16.451 ( -8.403 8.403 0.000) 11.883 ======================= Grid point 40 (24/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 2.456 ( -0.000 0.000 5.102) 5.102 2.456 ( -0.000 0.000 5.102) 5.102 3.330 ( -0.000 0.000 4.628) 4.628 3.330 ( -0.000 0.000 4.628) 4.628 4.378 ( -0.000 0.000 21.309) 21.309 4.835 ( 0.000 -0.000 -17.796) 17.796 4.903 ( -0.000 0.000 16.972) 16.972 5.123 ( -0.000 0.000 9.363) 9.363 5.381 ( 0.000 -0.000 -5.958) 5.958 5.381 ( 0.000 -0.000 -5.958) 5.958 6.068 ( -0.000 0.000 19.962) 19.962 6.113 ( -0.000 0.000 8.398) 8.398 6.113 ( -0.000 0.000 8.398) 8.398 6.710 ( 0.000 -0.000 -25.778) 25.778 7.660 ( 0.000 -0.000 -7.675) 7.675 7.660 ( 0.000 -0.000 -7.675) 7.675 8.098 ( -0.000 0.000 13.160) 13.160 8.501 ( 0.000 -0.000 -1.372) 1.372 8.501 ( 0.000 -0.000 -1.372) 1.372 8.544 ( 0.000 -0.000 -23.877) 23.877 9.965 ( -0.000 0.000 8.266) 8.266 9.979 ( -0.000 0.000 7.783) 7.783 9.979 ( -0.000 0.000 7.783) 7.783 10.092 ( 0.000 -0.000 -3.036) 3.036 10.295 ( 0.000 -0.000 -1.665) 1.665 10.295 ( 0.000 -0.000 -1.665) 1.665 10.484 ( -0.000 0.000 6.941) 6.941 10.724 ( 0.000 -0.000 -13.550) 13.550 10.760 ( -0.000 0.000 8.051) 8.051 11.009 ( 0.000 -0.000 -12.579) 12.579 12.105 ( -0.000 0.000 1.536) 1.536 12.105 ( -0.000 0.000 1.536) 1.536 12.122 ( -0.000 0.000 0.385) 0.385 12.122 ( -0.000 0.000 0.385) 0.385 12.487 ( -0.000 0.000 15.910) 15.910 12.750 ( 0.000 -0.000 -5.604) 5.604 14.962 ( 0.000 -0.000 -1.457) 1.457 14.962 ( 0.000 -0.000 -1.457) 1.457 14.982 ( -0.000 0.000 18.615) 18.615 15.450 ( 0.000 -0.000 -20.310) 20.310 15.995 ( -0.000 0.000 14.892) 14.892 16.356 ( 0.000 -0.000 -15.962) 15.962 ======================= Grid point 41 (25/35) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 2.497 ( -0.818 0.818 0.000) 1.157 2.690 ( -16.279 16.279 0.000) 23.023 3.352 ( 0.507 -0.507 -0.000) 0.717 3.403 ( -3.474 3.474 0.000) 4.913 4.418 ( 14.997 -14.997 -0.000) 21.208 4.580 ( 3.074 -3.074 -0.000) 4.347 4.715 ( 21.436 -21.436 -0.000) 30.315 5.080 ( 0.321 -0.321 -0.000) 0.454 5.358 ( -0.382 0.382 0.000) 0.540 5.497 ( -2.810 2.810 0.000) 3.975 6.137 ( -0.449 0.449 0.000) 0.635 6.332 ( -13.095 13.095 0.000) 18.519 6.422 ( -3.713 3.713 0.000) 5.251 6.514 ( -9.417 9.417 0.000) 13.318 7.467 ( 11.972 -11.972 -0.000) 16.931 7.605 ( 0.692 -0.692 -0.000) 0.979 8.247 ( 4.082 -4.082 -0.000) 5.773 8.361 ( -5.983 5.983 0.000) 8.462 8.550 ( -4.772 4.772 0.000) 6.749 8.614 ( -9.964 9.964 0.000) 14.092 9.867 ( 8.610 -8.610 -0.000) 12.177 9.952 ( 6.080 -6.080 -0.000) 8.598 10.018 ( 2.265 -2.265 -0.000) 3.202 10.152 ( -4.041 4.041 0.000) 5.715 10.258 ( 2.039 -2.039 -0.000) 2.884 10.294 ( -0.981 0.981 0.000) 1.388 10.572 ( 1.049 -1.049 -0.000) 1.484 10.643 ( -4.704 4.704 0.000) 6.652 10.859 ( 1.028 -1.028 -0.000) 1.454 10.903 ( -2.657 2.657 0.000) 3.757 12.090 ( 1.969 -1.969 -0.000) 2.785 12.092 ( 2.460 -2.460 -0.000) 3.479 12.115 ( 0.182 -0.182 -0.000) 0.257 12.134 ( -0.957 0.957 0.000) 1.354 12.652 ( -0.064 0.064 0.000) 0.091 12.674 ( -1.882 1.882 0.000) 2.662 14.766 ( 9.735 -9.735 -0.000) 13.767 14.946 ( 0.609 -0.609 -0.000) 0.861 15.165 ( 3.893 -3.893 -0.000) 5.505 15.438 ( -13.198 13.198 0.000) 18.665 16.140 ( 2.710 -2.710 -0.000) 3.832 16.202 ( -2.529 2.529 0.000) 3.577 ======================= Grid point 104 (26/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.672 ( -0.000 5.302 31.159) 31.607 1.833 ( -0.000 18.067 27.131) 32.596 2.914 ( -0.000 3.952 9.567) 10.351 3.114 ( -0.000 7.058 7.469) 10.276 3.229 ( -0.000 4.863 32.320) 32.684 3.575 ( -0.000 24.710 29.970) 38.843 4.604 ( 0.000 -7.780 -13.420) 15.512 5.066 ( 0.000 -20.487 -6.846) 21.601 5.323 ( -0.000 -5.259 6.797) 8.594 5.524 ( -0.000 2.171 7.484) 7.792 5.907 ( -0.000 5.131 -1.668) 5.395 6.000 ( -0.000 16.002 9.639) 18.681 6.102 ( 0.000 4.622 -11.437) 12.335 7.113 ( -0.000 6.397 9.679) 11.602 8.095 ( 0.000 -8.690 -11.163) 14.146 8.106 ( 0.000 -7.998 -12.848) 15.134 8.158 ( 0.000 -8.065 -10.225) 13.023 8.609 ( -0.000 0.424 2.471) 2.507 8.741 ( -0.000 9.338 0.484) 9.351 9.306 ( -0.000 -2.819 7.618) 8.123 9.398 ( -0.000 1.339 11.367) 11.445 9.541 ( -0.000 6.034 11.529) 13.013 9.712 ( 0.000 -6.133 -20.487) 21.385 10.073 ( 0.000 -5.749 -2.581) 6.302 10.200 ( 0.000 -1.575 0.382) 1.621 10.283 ( -0.000 1.960 2.651) 3.297 10.506 ( -0.000 1.837 -1.762) 2.545 10.684 ( -0.000 7.108 -0.894) 7.164 11.429 ( 0.000 -1.137 -12.041) 12.094 11.523 ( 0.000 -3.788 -7.625) 8.514 11.548 ( -0.000 0.057 18.713) 18.713 12.023 ( -0.000 -0.423 0.485) 0.644 12.031 ( -0.000 0.174 1.770) 1.778 12.052 ( -0.000 2.018 3.146) 3.738 12.102 ( -0.000 5.097 0.377) 5.111 12.422 ( -0.000 0.215 14.118) 14.120 14.519 ( -0.000 1.001 2.279) 2.489 15.024 ( 0.000 -5.671 -4.802) 7.431 15.058 ( 0.000 -2.787 -1.944) 3.398 15.465 ( -0.000 4.539 8.459) 9.600 16.227 ( 0.000 -0.483 -9.222) 9.234 17.021 ( 0.000 -2.558 -11.354) 11.638 ======================= Grid point 105 (27/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 2.105 ( -2.526 5.330 27.661) 28.283 2.330 ( 3.408 17.731 24.093) 30.107 3.011 ( 4.503 2.797 7.254) 8.985 3.279 ( -2.348 8.226 3.564) 9.267 3.511 ( -0.865 -2.270 11.734) 11.982 4.339 ( -5.696 24.361 33.062) 41.461 4.395 ( 0.263 -6.816 -5.284) 8.629 4.734 ( 4.214 -15.273 -7.347) 17.464 5.357 ( -1.563 -1.982 5.812) 6.337 5.620 ( -4.879 -3.372 1.031) 6.019 5.773 ( 7.587 3.192 -2.029) 8.477 6.160 ( -16.654 2.591 -4.016) 17.326 6.442 ( -1.119 21.731 13.402) 25.556 7.236 ( 6.107 5.517 3.465) 8.929 7.643 ( 17.456 -16.145 -16.560) 28.976 7.922 ( -1.798 -10.818 -10.921) 15.477 7.935 ( -5.678 -7.575 -9.936) 13.724 8.747 ( -5.158 8.162 5.731) 11.228 8.901 ( -1.237 14.530 2.524) 14.799 9.327 ( 0.893 -6.760 6.569) 9.468 9.395 ( 0.106 -5.274 -19.343) 20.049 9.558 ( 0.215 1.591 9.451) 9.587 9.763 ( -1.459 4.489 11.187) 12.142 9.915 ( 2.554 -9.544 -4.212) 10.740 10.150 ( 6.008 -0.146 0.467) 6.028 10.351 ( -2.920 1.634 1.552) 3.688 10.539 ( -5.896 -0.595 -1.223) 6.051 10.739 ( 1.265 5.062 -1.197) 5.353 11.271 ( -0.850 -0.879 -12.814) 12.873 11.386 ( -0.377 -4.050 -7.523) 8.552 11.721 ( 3.654 0.051 13.156) 13.654 12.011 ( 1.135 -1.082 1.019) 1.870 12.041 ( 2.098 0.194 1.791) 2.765 12.166 ( -2.317 4.158 1.076) 4.880 12.191 ( -3.954 5.060 5.574) 8.503 12.574 ( 1.058 0.352 11.472) 11.526 14.569 ( 0.862 2.650 3.288) 4.310 14.877 ( -0.777 -7.853 -6.363) 10.137 15.009 ( 0.902 -2.554 -0.042) 2.709 15.569 ( 8.222 2.783 7.769) 11.649 16.179 ( -8.196 2.748 -6.707) 10.941 16.835 ( 0.480 -4.476 -12.852) 13.618 ======================= Grid point 106 (28/35) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 2.436 ( 2.898 2.786 17.730) 18.180 2.665 ( 8.661 7.509 16.736) 20.286 3.088 ( 10.925 3.662 14.847) 18.793 3.383 ( -0.716 3.036 0.645) 3.185 3.498 ( 7.990 -4.743 3.625) 9.974 4.345 ( -4.531 0.622 -0.505) 4.601 4.475 ( 1.369 -8.170 -6.720) 10.667 4.824 ( -2.266 6.620 6.623) 9.635 5.448 ( -4.412 3.297 1.557) 5.724 5.569 ( -6.227 -7.042 -7.314) 11.911 5.941 ( -2.331 12.657 15.593) 20.219 6.401 ( -15.581 1.363 2.920) 15.910 6.742 ( 0.659 11.197 2.137) 11.418 7.015 ( 20.615 -13.797 -13.309) 28.151 7.169 ( 14.204 -1.578 4.808) 15.078 7.762 ( -7.899 -5.670 -8.788) 13.107 7.865 ( -3.778 -1.885 -2.803) 5.068 8.975 ( -4.598 9.630 1.261) 10.746 9.138 ( -7.273 0.040 -9.203) 11.730 9.192 ( -3.751 11.084 1.709) 11.826 9.292 ( -0.396 -7.222 2.169) 7.551 9.530 ( 7.858 -8.849 -5.861) 13.206 9.708 ( 7.473 -4.227 8.151) 11.839 9.992 ( -2.958 2.394 7.125) 8.078 10.101 ( 5.505 1.118 1.435) 5.797 10.407 ( -2.164 0.662 -0.026) 2.263 10.575 ( -5.020 -0.881 -2.545) 5.697 10.743 ( 2.298 1.547 -0.372) 2.796 11.158 ( -5.184 -0.135 -10.465) 11.679 11.285 ( -2.991 -2.068 -6.041) 7.051 11.781 ( 5.771 -0.148 7.859) 9.751 12.003 ( 0.890 -0.626 1.349) 1.733 12.035 ( 2.461 0.154 1.704) 2.997 12.223 ( -2.829 1.597 -1.653) 3.645 12.366 ( 0.359 3.356 7.517) 8.240 12.653 ( 3.154 -0.263 6.163) 6.928 14.631 ( 1.293 4.434 2.221) 5.125 14.738 ( -3.025 -6.826 -5.455) 9.246 14.984 ( 2.495 -1.039 2.726) 3.838 15.540 ( 11.800 0.354 7.780) 14.138 16.314 ( -14.479 4.728 -4.434) 15.863 16.622 ( 0.298 -4.765 -11.704) 12.641 ======================= Grid point 114 (29/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 2.347 ( -0.000 10.252 24.250) 26.329 2.380 ( -0.000 15.719 18.332) 24.148 3.082 ( -0.000 -4.690 6.698) 8.177 3.271 ( -0.000 6.568 6.624) 9.328 3.757 ( -0.000 -7.177 18.846) 20.166 4.457 ( -0.000 12.597 33.673) 35.952 4.481 ( 0.000 -9.545 2.407) 9.844 4.876 ( 0.000 -19.193 -9.705) 21.507 5.540 ( -0.000 -5.919 12.534) 13.861 5.602 ( 0.000 -2.410 -6.069) 6.530 5.739 ( -0.000 5.854 -5.268) 7.876 5.967 ( -0.000 7.198 6.105) 9.438 6.304 ( -0.000 22.083 8.747) 23.752 7.179 ( -0.000 7.023 -4.945) 8.589 7.787 ( 0.000 -11.188 -14.084) 17.987 7.797 ( 0.000 -9.645 -13.206) 16.353 7.942 ( 0.000 -6.443 -3.957) 7.561 8.657 ( -0.000 8.616 0.886) 8.661 8.720 ( -0.000 13.297 -1.773) 13.414 9.162 ( 0.000 -0.807 -25.521) 25.534 9.532 ( -0.000 -9.541 10.494) 14.183 9.701 ( -0.000 -0.612 12.316) 12.331 9.834 ( -0.000 4.587 12.793) 13.591 10.019 ( 0.000 -8.962 -1.483) 9.084 10.218 ( 0.000 -2.670 1.464) 3.045 10.325 ( -0.000 1.130 0.535) 1.250 10.487 ( -0.000 2.565 0.172) 2.571 10.686 ( -0.000 4.260 1.474) 4.508 11.098 ( 0.000 0.676 -15.445) 15.460 11.301 ( 0.000 -0.903 -11.158) 11.195 11.919 ( -0.000 -4.906 10.328) 11.434 12.049 ( -0.000 -1.113 1.718) 2.047 12.083 ( -0.000 -0.415 2.131) 2.171 12.114 ( -0.000 2.011 0.375) 2.046 12.202 ( -0.000 6.192 11.893) 13.408 12.709 ( -0.000 -0.634 8.598) 8.621 14.610 ( -0.000 -1.275 5.324) 5.474 14.903 ( 0.000 -8.521 -5.188) 9.976 15.044 ( -0.000 0.900 1.855) 2.062 15.700 ( -0.000 2.570 11.632) 11.912 15.959 ( 0.000 4.519 -13.813) 14.534 16.708 ( 0.000 -1.733 -15.025) 15.125 ======================= Grid point 115 (30/35) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 2.599 ( 12.203 14.538 11.100) 21.988 2.899 ( -9.966 6.043 24.972) 27.558 3.141 ( -6.008 2.691 3.370) 7.396 3.400 ( 5.018 6.213 7.233) 10.775 3.794 ( 9.512 -10.657 12.982) 19.303 4.342 ( 4.122 -9.300 -2.209) 10.410 4.533 ( 1.342 -15.517 -10.217) 18.627 4.779 ( -7.903 -0.688 4.070) 8.916 5.492 ( 0.984 -3.073 -5.259) 6.170 5.575 ( 8.083 -2.394 5.467) 10.048 5.945 ( -2.962 17.018 20.708) 26.967 6.245 ( -14.208 2.811 6.568) 15.903 6.595 ( -2.540 15.832 2.426) 16.217 7.180 ( 1.228 9.335 -9.037) 13.051 7.288 ( 19.171 -16.051 -13.369) 28.353 7.636 ( -9.213 -9.974 -12.138) 18.212 7.908 ( 1.140 -4.009 8.673) 9.622 8.808 ( -0.708 13.158 -0.664) 13.194 8.888 ( -4.356 1.085 -19.996) 20.493 8.953 ( -7.504 17.917 0.428) 19.429 9.483 ( 1.122 -14.256 5.677) 15.386 9.684 ( 4.951 -11.334 -1.664) 12.479 9.925 ( 5.366 -3.685 7.092) 9.627 10.039 ( -2.717 2.612 10.675) 11.321 10.182 ( 5.292 -0.601 1.896) 5.653 10.357 ( -3.451 0.602 -1.368) 3.761 10.525 ( -1.385 0.592 0.568) 1.610 10.749 ( 1.284 2.985 2.922) 4.370 10.956 ( -3.816 1.381 -13.061) 13.677 11.174 ( -1.691 -0.114 -10.262) 10.401 11.941 ( 3.418 -3.040 6.063) 7.596 12.047 ( 1.227 -1.539 1.694) 2.597 12.078 ( 1.884 -0.103 1.013) 2.142 12.154 ( -3.335 0.924 -0.918) 3.580 12.433 ( -0.361 4.684 12.596) 13.444 12.757 ( 1.851 -1.073 3.045) 3.722 14.613 ( 2.198 -0.919 -0.404) 2.416 14.764 ( -4.242 -9.564 -2.727) 10.812 15.097 ( 6.664 2.854 8.241) 10.976 15.743 ( 8.629 0.882 4.155) 9.618 16.011 ( -13.425 6.337 -4.707) 15.574 16.508 ( -0.396 -2.304 -14.341) 14.530 ======================= Grid point 116 (31/35) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 2.642 ( 18.997 10.406 1.972) 21.750 3.076 ( 2.215 -16.520 15.751) 22.932 3.394 ( -3.365 -3.585 0.285) 4.925 3.448 ( 9.708 2.630 7.462) 12.523 3.639 ( 13.324 -2.045 9.899) 16.725 4.209 ( -4.735 6.948 -10.786) 13.676 4.323 ( -2.673 -6.034 -4.328) 7.892 4.852 ( -10.569 -6.835 -0.980) 12.625 5.424 ( 2.575 1.935 -0.122) 3.223 5.512 ( 8.830 3.457 0.224) 9.485 6.210 ( 9.272 0.694 -1.715) 9.455 6.369 ( 3.889 -9.421 1.470) 10.298 6.828 ( 4.400 -6.599 -0.870) 7.979 6.951 ( -15.127 10.857 16.076) 24.600 7.245 ( -4.185 13.172 -3.375) 14.227 7.506 ( -8.332 -6.882 -10.646) 15.170 7.882 ( 11.696 -3.063 2.379) 12.322 8.826 ( -15.362 4.874 -9.290) 18.602 8.981 ( -0.123 10.029 -0.034) 10.029 9.305 ( -5.219 5.083 2.376) 7.663 9.332 ( -0.784 2.286 1.305) 2.747 9.402 ( 3.181 -18.654 -3.600) 19.263 9.890 ( 11.237 0.176 4.861) 12.244 10.100 ( 7.178 -2.996 0.250) 7.782 10.185 ( -0.595 0.014 6.448) 6.475 10.366 ( -2.114 -0.157 -3.238) 3.870 10.526 ( 1.530 0.115 -0.932) 1.795 10.790 ( 1.258 -0.189 3.506) 3.729 10.950 ( -10.521 2.347 -6.074) 12.373 11.136 ( -5.807 3.060 -5.285) 8.427 11.922 ( 5.234 -1.523 3.944) 6.729 12.024 ( 2.085 0.142 -0.016) 2.090 12.080 ( 0.698 -0.384 1.908) 2.067 12.177 ( -3.216 -0.753 -1.917) 3.819 12.524 ( 7.265 -2.572 4.584) 8.967 12.737 ( 2.970 0.201 1.205) 3.211 14.591 ( -1.808 3.475 -2.407) 4.598 14.705 ( -3.936 -7.847 0.163) 8.780 15.094 ( 12.920 3.139 4.450) 14.021 15.768 ( 2.547 -0.964 11.890) 12.198 16.090 ( -6.106 0.211 -13.863) 15.150 16.434 ( -9.093 3.520 -3.582) 10.387 ======================= Grid point 117 (32/35) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 2.449 ( 26.608 1.258 -0.000) 26.638 2.838 ( 16.207 -21.971 -0.000) 27.302 3.180 ( 3.101 -13.307 -0.000) 13.664 3.395 ( 6.939 -1.720 -0.000) 7.149 3.619 ( 11.063 3.523 -0.000) 11.610 4.287 ( -2.177 3.422 0.000) 4.056 4.455 ( -10.124 17.014 0.000) 19.799 4.789 ( 5.076 -14.280 -0.000) 15.155 5.425 ( 13.676 4.683 -0.000) 14.455 5.492 ( -4.529 6.071 0.000) 7.574 5.985 ( 10.845 -15.355 -0.000) 18.798 6.074 ( 6.599 -2.716 -0.000) 7.136 6.773 ( 1.010 -14.850 -0.000) 14.884 7.378 ( -1.899 -8.674 -0.000) 8.879 7.468 ( -14.863 15.216 0.000) 21.270 7.524 ( -16.070 13.743 0.000) 21.145 7.745 ( 5.912 6.846 0.000) 9.045 8.921 ( 6.039 -11.535 -0.000) 13.020 9.040 ( -12.035 -0.328 0.000) 12.040 9.159 ( -6.055 -12.006 -0.000) 13.447 9.277 ( 3.691 10.209 0.000) 10.856 9.631 ( -4.980 8.730 0.000) 10.051 9.799 ( 8.875 5.640 0.000) 10.516 9.943 ( 10.176 -5.223 -0.000) 11.438 10.211 ( 1.286 -1.355 -0.000) 1.868 10.349 ( -0.403 -0.777 -0.000) 0.875 10.499 ( 0.974 0.340 -0.000) 1.032 10.784 ( -0.195 -2.748 -0.000) 2.755 11.091 ( -13.591 1.853 0.000) 13.716 11.240 ( -7.482 4.747 0.000) 8.861 11.864 ( 7.453 -0.440 -0.000) 7.466 12.015 ( 1.338 1.407 0.000) 1.942 12.078 ( 1.534 -0.185 -0.000) 1.545 12.176 ( -2.326 -2.562 -0.000) 3.461 12.357 ( 11.429 -7.144 -0.000) 13.478 12.696 ( 7.125 0.019 -0.000) 7.125 14.651 ( 0.530 -5.623 -0.000) 5.648 14.696 ( -5.933 8.060 0.000) 10.008 15.023 ( 7.472 2.985 -0.000) 8.046 15.787 ( 9.193 -4.800 -0.000) 10.370 16.032 ( -9.543 -0.749 0.000) 9.573 16.623 ( -13.174 5.749 0.000) 14.373 ======================= Grid point 124 (33/35) ======================= q-point: ( 0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 2.655 ( 0.000 15.539 5.923) 16.629 2.683 ( 0.000 17.739 4.525) 18.307 3.294 ( 0.000 -4.097 10.355) 11.136 3.403 ( 0.000 5.643 2.354) 6.114 4.190 ( 0.000 -13.379 18.175) 22.568 4.562 ( 0.000 -18.343 -9.209) 20.525 4.664 ( -0.000 -16.411 2.418) 16.588 4.789 ( 0.000 -14.901 -2.114) 15.050 5.471 ( 0.000 3.567 0.653) 3.626 5.623 ( 0.000 6.099 -7.705) 9.827 6.053 ( 0.000 8.689 27.128) 28.486 6.204 ( 0.000 5.552 8.621) 10.254 6.418 ( 0.000 15.743 5.296) 16.610 6.855 ( -0.000 11.273 -22.462) 25.132 7.511 ( 0.000 -11.649 -7.593) 13.905 7.519 ( 0.000 -11.017 -8.241) 13.758 8.098 ( 0.000 -0.395 15.757) 15.762 8.574 ( 0.000 1.656 -23.757) 23.815 8.664 ( 0.000 13.267 0.200) 13.268 8.681 ( 0.000 14.679 -1.349) 14.741 9.737 ( 0.000 -13.958 6.619) 15.448 9.837 ( 0.000 -12.057 -1.377) 12.136 10.076 ( 0.000 -0.795 5.689) 5.744 10.081 ( 0.000 3.484 6.818) 7.656 10.259 ( 0.000 -2.020 1.120) 2.310 10.299 ( 0.000 0.224 -2.477) 2.487 10.534 ( -0.000 2.621 5.200) 5.823 10.756 ( -0.000 1.945 -13.008) 13.152 10.785 ( 0.000 2.203 7.560) 7.874 11.024 ( 0.000 1.086 -11.982) 12.031 12.056 ( 0.000 -3.201 3.397) 4.668 12.092 ( 0.000 -1.043 1.600) 1.910 12.108 ( 0.000 -0.873 -1.043) 1.360 12.112 ( 0.000 -0.758 0.210) 0.786 12.539 ( 0.000 3.649 13.829) 14.302 12.762 ( 0.000 0.741 -4.241) 4.305 14.721 ( 0.000 -8.690 3.502) 9.369 14.797 ( 0.000 -10.145 -3.718) 10.805 15.215 ( 0.000 8.290 13.229) 15.612 15.592 ( 0.000 8.280 -17.198) 19.087 16.001 ( 0.000 0.595 14.039) 14.051 16.347 ( 0.000 -0.913 -15.491) 15.518 ======================= Grid point 125 (34/35) ======================= q-point: (-0.33 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 2.704 ( 15.998 15.108 0.000) 22.004 3.132 ( -17.346 16.033 0.000) 23.621 3.369 ( 0.505 2.353 0.000) 2.407 3.452 ( -5.291 -1.984 0.000) 5.650 4.022 ( 17.864 -15.084 -0.000) 23.380 4.269 ( 18.771 -12.995 -0.000) 22.830 4.346 ( -5.711 -12.922 -0.000) 14.128 4.780 ( -19.554 -14.153 -0.000) 24.139 5.510 ( 7.833 -0.080 -0.000) 7.833 5.537 ( 7.928 6.978 0.000) 10.562 6.237 ( 5.928 4.826 0.000) 7.644 6.443 ( -10.823 1.880 0.000) 10.985 6.792 ( -7.800 18.203 0.000) 19.804 6.813 ( -8.856 15.046 0.000) 17.459 7.114 ( 18.055 -16.306 -0.000) 24.328 7.461 ( -9.386 -10.462 -0.000) 14.055 8.151 ( 14.944 -4.006 -0.000) 15.471 8.502 ( -15.111 5.178 0.000) 15.973 8.815 ( 1.434 16.483 0.000) 16.545 8.970 ( -11.287 19.114 0.000) 22.198 9.570 ( 5.562 -16.144 -0.000) 17.075 9.622 ( 0.396 -18.508 -0.000) 18.512 10.038 ( 9.814 1.085 -0.000) 9.874 10.195 ( -0.651 -1.011 -0.000) 1.202 10.216 ( 1.555 -0.203 -0.000) 1.568 10.305 ( -3.153 0.048 0.000) 3.153 10.570 ( 5.087 0.206 -0.000) 5.091 10.746 ( -9.589 3.232 0.000) 10.120 10.857 ( 4.005 0.436 -0.000) 4.029 10.979 ( -5.760 3.591 0.000) 6.788 12.029 ( 4.373 -2.436 -0.000) 5.006 12.050 ( 2.266 -0.897 -0.000) 2.436 12.098 ( -0.605 -0.736 -0.000) 0.952 12.134 ( -3.602 -0.902 0.000) 3.714 12.658 ( 4.537 -0.224 -0.000) 4.542 12.726 ( -1.131 2.248 0.000) 2.517 14.593 ( 4.256 -4.033 -0.000) 5.864 14.737 ( -7.327 -9.505 -0.000) 12.001 15.270 ( 18.132 5.581 -0.000) 18.971 15.681 ( -15.916 6.736 0.000) 17.283 16.078 ( 7.391 -2.537 -0.000) 7.814 16.258 ( -7.987 2.331 0.000) 8.320 ======================= Grid point 209 (35/35) ======================= q-point: ( 0.67 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 3.061 ( -0.000 15.876 5.358) 16.756 3.078 ( -0.000 -13.051 24.514) 27.772 3.170 ( 0.000 19.252 -2.054) 19.361 3.511 ( -0.000 -0.311 -5.608) 5.617 3.921 ( 0.000 -6.379 13.910) 15.303 4.214 ( 0.000 -7.592 -10.477) 12.938 4.279 ( 0.000 -11.856 6.220) 13.388 4.601 ( 0.000 -0.102 -15.592) 15.593 5.508 ( 0.000 0.272 6.380) 6.386 5.639 ( 0.000 -2.266 0.063) 2.267 6.289 ( 0.000 0.886 9.280) 9.322 6.346 ( 0.000 11.262 9.929) 15.014 6.755 ( 0.000 13.278 8.694) 15.871 7.145 ( 0.000 2.725 -14.692) 14.942 7.199 ( -0.000 -4.445 -9.748) 10.714 7.200 ( 0.000 -15.540 -9.356) 18.139 8.091 ( 0.000 0.694 19.831) 19.844 8.580 ( 0.000 -1.481 -21.556) 21.607 9.030 ( 0.000 12.455 4.448) 13.226 9.119 ( 0.000 20.468 -2.385) 20.607 9.367 ( 0.000 -12.703 3.141) 13.086 9.460 ( 0.000 -18.537 -6.043) 19.497 10.059 ( -0.000 -0.741 9.498) 9.527 10.148 ( 0.000 2.359 5.177) 5.689 10.227 ( 0.000 -0.702 0.287) 0.758 10.303 ( -0.000 0.148 -3.448) 3.451 10.569 ( 0.000 0.504 5.720) 5.742 10.782 ( 0.000 -0.025 -12.004) 12.004 10.844 ( -0.000 1.965 5.956) 6.272 11.037 ( 0.000 -0.728 -9.427) 9.455 12.004 ( 0.000 -0.645 4.941) 4.983 12.059 ( -0.000 -1.409 1.905) 2.369 12.095 ( 0.000 -0.485 -0.354) 0.601 12.107 ( -0.000 0.897 -3.413) 3.529 12.622 ( 0.000 2.909 9.830) 10.251 12.765 ( 0.000 -0.808 -1.750) 1.927 14.605 ( 0.000 -5.035 -1.633) 5.293 14.615 ( 0.000 0.296 -1.992) 2.014 15.328 ( -0.000 1.114 16.889) 16.926 15.730 ( -0.000 2.503 -16.090) 16.283 16.027 ( -0.000 1.729 11.307) 11.439 16.311 ( -0.000 -2.094 -13.026) 13.193 =================== 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 9470.862 9470.862 9470.862 0.000 -0.000 -0.000 3/30618 20.0 2003.493 2003.493 2003.493 0.000 -0.000 -0.000 3/30618 30.0 843.856 843.856 843.856 0.000 -0.000 -0.000 3/30618 40.0 446.827 446.827 446.827 0.000 -0.000 -0.000 3/30618 50.0 271.172 271.172 271.172 0.000 -0.000 -0.000 3/30618 60.0 180.214 180.214 180.214 0.000 -0.000 -0.000 3/30618 70.0 127.940 127.940 127.940 0.000 -0.000 -0.000 3/30618 80.0 95.654 95.654 95.654 0.000 -0.000 -0.000 3/30618 90.0 74.576 74.576 74.576 0.000 -0.000 -0.000 3/30618 100.0 60.170 60.170 60.170 0.000 -0.000 -0.000 3/30618 110.0 49.933 49.933 49.933 0.000 -0.000 -0.000 3/30618 120.0 42.409 42.409 42.409 0.000 -0.000 -0.000 3/30618 130.0 36.714 36.714 36.714 0.000 -0.000 -0.000 3/30618 140.0 32.293 32.293 32.293 0.000 -0.000 -0.000 3/30618 150.0 28.785 28.785 28.785 0.000 -0.000 -0.000 3/30618 160.0 25.945 25.945 25.945 0.000 -0.000 -0.000 3/30618 170.0 23.609 23.609 23.609 0.000 -0.000 -0.000 3/30618 180.0 21.656 21.656 21.656 0.000 -0.000 -0.000 3/30618 190.0 20.004 20.004 20.004 0.000 -0.000 -0.000 3/30618 200.0 18.589 18.589 18.589 0.000 -0.000 -0.000 3/30618 210.0 17.364 17.364 17.364 0.000 -0.000 -0.000 3/30618 220.0 16.295 16.295 16.295 0.000 -0.000 -0.000 3/30618 230.0 15.353 15.353 15.353 0.000 -0.000 -0.000 3/30618 240.0 14.517 14.517 14.517 0.000 -0.000 -0.000 3/30618 250.0 13.771 13.771 13.771 0.000 -0.000 -0.000 3/30618 260.0 13.101 13.101 13.101 0.000 -0.000 -0.000 3/30618 270.0 12.495 12.495 12.495 0.000 -0.000 -0.000 3/30618 280.0 11.945 11.945 11.945 0.000 -0.000 -0.000 3/30618 290.0 11.443 11.443 11.443 0.000 -0.000 -0.000 3/30618 300.0 10.983 10.983 10.983 0.000 -0.000 -0.000 3/30618 310.0 10.560 10.560 10.560 0.000 -0.000 -0.000 3/30618 320.0 10.170 10.170 10.170 0.000 -0.000 -0.000 3/30618 330.0 9.809 9.809 9.809 0.000 -0.000 -0.000 3/30618 340.0 9.474 9.474 9.474 0.000 -0.000 -0.000 3/30618 350.0 9.161 9.161 9.161 0.000 -0.000 -0.000 3/30618 360.0 8.870 8.870 8.870 0.000 -0.000 -0.000 3/30618 370.0 8.597 8.597 8.597 0.000 -0.000 -0.000 3/30618 380.0 8.341 8.341 8.341 0.000 -0.000 -0.000 3/30618 390.0 8.100 8.100 8.100 0.000 -0.000 -0.000 3/30618 400.0 7.874 7.874 7.874 0.000 -0.000 -0.000 3/30618 410.0 7.660 7.660 7.660 0.000 -0.000 -0.000 3/30618 420.0 7.458 7.458 7.458 0.000 -0.000 -0.000 3/30618 430.0 7.266 7.266 7.266 0.000 -0.000 -0.000 3/30618 440.0 7.085 7.085 7.085 0.000 -0.000 -0.000 3/30618 450.0 6.913 6.913 6.913 0.000 -0.000 -0.000 3/30618 460.0 6.749 6.749 6.749 0.000 -0.000 -0.000 3/30618 470.0 6.593 6.593 6.593 0.000 -0.000 -0.000 3/30618 480.0 6.444 6.444 6.444 0.000 -0.000 -0.000 3/30618 490.0 6.302 6.302 6.302 0.000 -0.000 -0.000 3/30618 500.0 6.166 6.166 6.166 0.000 -0.000 -0.000 3/30618 510.0 6.036 6.036 6.036 0.000 -0.000 -0.000 3/30618 520.0 5.912 5.912 5.912 0.000 -0.000 -0.000 3/30618 530.0 5.793 5.793 5.793 0.000 -0.000 -0.000 3/30618 540.0 5.678 5.678 5.678 0.000 -0.000 -0.000 3/30618 550.0 5.568 5.568 5.568 0.000 -0.000 -0.000 3/30618 560.0 5.463 5.463 5.463 0.000 -0.000 -0.000 3/30618 570.0 5.361 5.361 5.361 0.000 -0.000 -0.000 3/30618 580.0 5.264 5.264 5.264 0.000 -0.000 -0.000 3/30618 590.0 5.169 5.169 5.169 0.000 -0.000 -0.000 3/30618 600.0 5.079 5.079 5.079 0.000 -0.000 -0.000 3/30618 610.0 4.991 4.991 4.991 0.000 -0.000 -0.000 3/30618 620.0 4.907 4.907 4.907 0.000 -0.000 -0.000 3/30618 630.0 4.825 4.825 4.825 0.000 -0.000 -0.000 3/30618 640.0 4.746 4.746 4.746 0.000 -0.000 -0.000 3/30618 650.0 4.670 4.670 4.670 0.000 -0.000 -0.000 3/30618 660.0 4.596 4.596 4.596 0.000 -0.000 -0.000 3/30618 670.0 4.524 4.524 4.524 0.000 -0.000 -0.000 3/30618 680.0 4.455 4.455 4.455 0.000 -0.000 -0.000 3/30618 690.0 4.388 4.388 4.388 0.000 -0.000 -0.000 3/30618 700.0 4.322 4.322 4.322 0.000 -0.000 -0.000 3/30618 710.0 4.259 4.259 4.259 0.000 -0.000 -0.000 3/30618 720.0 4.198 4.198 4.198 0.000 -0.000 -0.000 3/30618 730.0 4.138 4.138 4.138 0.000 -0.000 -0.000 3/30618 740.0 4.080 4.080 4.080 0.000 -0.000 -0.000 3/30618 750.0 4.024 4.024 4.024 0.000 -0.000 -0.000 3/30618 760.0 3.969 3.969 3.969 0.000 -0.000 -0.000 3/30618 770.0 3.916 3.916 3.916 0.000 -0.000 -0.000 3/30618 780.0 3.864 3.864 3.864 0.000 -0.000 -0.000 3/30618 790.0 3.814 3.814 3.814 0.000 -0.000 -0.000 3/30618 800.0 3.765 3.765 3.765 0.000 -0.000 -0.000 3/30618 810.0 3.717 3.717 3.717 0.000 -0.000 -0.000 3/30618 820.0 3.670 3.670 3.670 0.000 -0.000 -0.000 3/30618 830.0 3.625 3.625 3.625 0.000 -0.000 -0.000 3/30618 840.0 3.581 3.581 3.581 0.000 -0.000 -0.000 3/30618 850.0 3.537 3.537 3.537 0.000 -0.000 -0.000 3/30618 860.0 3.495 3.495 3.495 0.000 -0.000 -0.000 3/30618 870.0 3.454 3.454 3.454 0.000 -0.000 -0.000 3/30618 880.0 3.414 3.414 3.414 0.000 -0.000 -0.000 3/30618 890.0 3.374 3.374 3.374 0.000 -0.000 -0.000 3/30618 900.0 3.336 3.336 3.336 0.000 -0.000 -0.000 3/30618 910.0 3.299 3.299 3.299 0.000 -0.000 -0.000 3/30618 920.0 3.262 3.262 3.262 0.000 -0.000 -0.000 3/30618 930.0 3.226 3.226 3.226 0.000 -0.000 -0.000 3/30618 940.0 3.191 3.191 3.191 0.000 -0.000 -0.000 3/30618 950.0 3.157 3.157 3.157 0.000 -0.000 -0.000 3/30618 960.0 3.123 3.123 3.123 0.000 -0.000 -0.000 3/30618 970.0 3.090 3.090 3.090 0.000 -0.000 -0.000 3/30618 980.0 3.058 3.058 3.058 0.000 -0.000 -0.000 3/30618 990.0 3.027 3.027 3.027 0.000 -0.000 -0.000 3/30618 1000.0 2.996 2.996 2.996 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 23:14:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|