----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 14:37:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.422000120000000 5.422000120000000 b 5.422000120000000 0.000000000000000 5.422000120000000 c 5.422000120000000 5.422000120000000 0.000000000000000 Atomic positions (fractional): *1 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 2 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 *3 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 4 In 0.62500000000000 0.12500000000000 0.12500000000000 114.818 5 In 0.12500000000000 0.12500000000000 0.62500000000000 114.818 6 In 0.12500000000000 0.62500000000000 0.12500000000000 114.818 *7 S 0.36564227311242 0.36564227311242 0.36564227311242 32.065 8 S 0.36564227311242 0.90307318066274 0.36564227311242 32.065 9 S 0.36564227311242 0.36564227311242 0.90307318066274 32.065 10 S 0.34692681933726 0.88435772688758 0.88435772688758 32.065 11 S 0.90307318066274 0.36564227311242 0.36564227311242 32.065 12 S 0.88435772688758 0.34692681933726 0.88435772688758 32.065 13 S 0.88435772688758 0.88435772688758 0.34692681933726 32.065 14 S 0.88435772688758 0.88435772688758 0.88435772688758 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.844000240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.844000240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.844000240000000 Atomic positions (fractional): *1 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 1 2 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 2 3 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 1 4 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 2 5 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 1 6 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 2 7 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 1 8 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 2 *9 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 > 3 10 In 0.12500000000000 0.87500000000000 0.87500000000000 114.818 > 4 11 In 0.37500000000000 0.87500000000000 0.62500000000000 114.818 > 5 12 In 0.37500000000000 0.62500000000000 0.87500000000000 114.818 > 6 13 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 > 3 14 In 0.12500000000000 0.37500000000000 0.37500000000000 114.818 > 4 15 In 0.37500000000000 0.37500000000000 0.12500000000000 114.818 > 5 16 In 0.37500000000000 0.12500000000000 0.37500000000000 114.818 > 6 17 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 > 3 18 In 0.62500000000000 0.87500000000000 0.37500000000000 114.818 > 4 19 In 0.87500000000000 0.87500000000000 0.12500000000000 114.818 > 5 20 In 0.87500000000000 0.62500000000000 0.37500000000000 114.818 > 6 21 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 > 3 22 In 0.62500000000000 0.37500000000000 0.87500000000000 114.818 > 4 23 In 0.87500000000000 0.37500000000000 0.62500000000000 114.818 > 5 24 In 0.87500000000000 0.12500000000000 0.87500000000000 114.818 > 6 *25 S 0.36564227311242 0.86564227311242 0.86564227311242 32.065 > 7 26 S 0.13435772688758 0.86564227311242 0.63435772688758 32.065 > 8 27 S 0.63435772688758 0.13435772688758 0.86564227311242 32.065 > 9 28 S 0.38435772688758 0.11564227311242 0.61564227311242 32.065 > 10 29 S 0.86564227311242 0.13435772688758 0.63435772688758 32.065 > 11 30 S 0.11564227311242 0.38435772688758 0.61564227311242 32.065 > 12 31 S 0.11564227311242 0.11564227311242 0.88435772688758 32.065 > 13 32 S 0.38435772688758 0.38435772688758 0.88435772688758 32.065 > 14 33 S 0.36564227311242 0.36564227311242 0.36564227311242 32.065 > 7 34 S 0.13435772688758 0.36564227311242 0.13435772688758 32.065 > 8 35 S 0.63435772688758 0.63435772688758 0.36564227311242 32.065 > 9 36 S 0.38435772688758 0.61564227311242 0.11564227311242 32.065 > 10 37 S 0.86564227311242 0.63435772688758 0.13435772688758 32.065 > 11 38 S 0.11564227311242 0.88435772688758 0.11564227311242 32.065 > 12 39 S 0.11564227311242 0.61564227311242 0.38435772688758 32.065 > 13 40 S 0.38435772688758 0.88435772688758 0.38435772688758 32.065 > 14 41 S 0.86564227311242 0.86564227311242 0.36564227311242 32.065 > 7 42 S 0.63435772688758 0.86564227311242 0.13435772688758 32.065 > 8 43 S 0.13435772688758 0.13435772688758 0.36564227311242 32.065 > 9 44 S 0.88435772688758 0.11564227311242 0.11564227311242 32.065 > 10 45 S 0.36564227311242 0.13435772688758 0.13435772688758 32.065 > 11 46 S 0.61564227311242 0.38435772688758 0.11564227311242 32.065 > 12 47 S 0.61564227311242 0.11564227311242 0.38435772688758 32.065 > 13 48 S 0.88435772688758 0.38435772688758 0.38435772688758 32.065 > 14 49 S 0.86564227311242 0.36564227311242 0.86564227311242 32.065 > 7 50 S 0.63435772688758 0.36564227311242 0.63435772688758 32.065 > 8 51 S 0.13435772688758 0.63435772688758 0.86564227311242 32.065 > 9 52 S 0.88435772688758 0.61564227311242 0.61564227311242 32.065 > 10 53 S 0.36564227311242 0.63435772688758 0.63435772688758 32.065 > 11 54 S 0.61564227311242 0.88435772688758 0.61564227311242 32.065 > 12 55 S 0.61564227311242 0.61564227311242 0.88435772688758 32.065 > 13 56 S 0.88435772688758 0.88435772688758 0.88435772688758 32.065 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.844000240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.844000240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.844000240000000 Atomic positions (fractional): *1 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 1 2 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 2 3 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 1 4 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 2 5 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 1 6 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 2 7 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 1 8 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 2 *9 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 > 3 10 In 0.12500000000000 0.87500000000000 0.87500000000000 114.818 > 4 11 In 0.37500000000000 0.87500000000000 0.62500000000000 114.818 > 5 12 In 0.37500000000000 0.62500000000000 0.87500000000000 114.818 > 6 13 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 > 3 14 In 0.12500000000000 0.37500000000000 0.37500000000000 114.818 > 4 15 In 0.37500000000000 0.37500000000000 0.12500000000000 114.818 > 5 16 In 0.37500000000000 0.12500000000000 0.37500000000000 114.818 > 6 17 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 > 3 18 In 0.62500000000000 0.87500000000000 0.37500000000000 114.818 > 4 19 In 0.87500000000000 0.87500000000000 0.12500000000000 114.818 > 5 20 In 0.87500000000000 0.62500000000000 0.37500000000000 114.818 > 6 21 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 > 3 22 In 0.62500000000000 0.37500000000000 0.87500000000000 114.818 > 4 23 In 0.87500000000000 0.37500000000000 0.62500000000000 114.818 > 5 24 In 0.87500000000000 0.12500000000000 0.87500000000000 114.818 > 6 *25 S 0.36564227311242 0.86564227311242 0.86564227311242 32.065 > 7 26 S 0.13435772688758 0.86564227311242 0.63435772688758 32.065 > 8 27 S 0.63435772688758 0.13435772688758 0.86564227311242 32.065 > 9 28 S 0.38435772688758 0.11564227311242 0.61564227311242 32.065 > 10 29 S 0.86564227311242 0.13435772688758 0.63435772688758 32.065 > 11 30 S 0.11564227311242 0.38435772688758 0.61564227311242 32.065 > 12 31 S 0.11564227311242 0.11564227311242 0.88435772688758 32.065 > 13 32 S 0.38435772688758 0.38435772688758 0.88435772688758 32.065 > 14 33 S 0.36564227311242 0.36564227311242 0.36564227311242 32.065 > 7 34 S 0.13435772688758 0.36564227311242 0.13435772688758 32.065 > 8 35 S 0.63435772688758 0.63435772688758 0.36564227311242 32.065 > 9 36 S 0.38435772688758 0.61564227311242 0.11564227311242 32.065 > 10 37 S 0.86564227311242 0.63435772688758 0.13435772688758 32.065 > 11 38 S 0.11564227311242 0.88435772688758 0.11564227311242 32.065 > 12 39 S 0.11564227311242 0.61564227311242 0.38435772688758 32.065 > 13 40 S 0.38435772688758 0.88435772688758 0.38435772688758 32.065 > 14 41 S 0.86564227311242 0.86564227311242 0.36564227311242 32.065 > 7 42 S 0.63435772688758 0.86564227311242 0.13435772688758 32.065 > 8 43 S 0.13435772688758 0.13435772688758 0.36564227311242 32.065 > 9 44 S 0.88435772688758 0.11564227311242 0.11564227311242 32.065 > 10 45 S 0.36564227311242 0.13435772688758 0.13435772688758 32.065 > 11 46 S 0.61564227311242 0.38435772688758 0.11564227311242 32.065 > 12 47 S 0.61564227311242 0.11564227311242 0.38435772688758 32.065 > 13 48 S 0.88435772688758 0.38435772688758 0.38435772688758 32.065 > 14 49 S 0.86564227311242 0.36564227311242 0.86564227311242 32.065 > 7 50 S 0.63435772688758 0.36564227311242 0.63435772688758 32.065 > 8 51 S 0.13435772688758 0.63435772688758 0.86564227311242 32.065 > 9 52 S 0.88435772688758 0.61564227311242 0.61564227311242 32.065 > 10 53 S 0.36564227311242 0.63435772688758 0.63435772688758 32.065 > 11 54 S 0.61564227311242 0.88435772688758 0.61564227311242 32.065 > 12 55 S 0.61564227311242 0.61564227311242 0.88435772688758 32.065 > 13 56 S 0.88435772688758 0.88435772688758 0.88435772688758 32.065 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.3883401 0.0000000 0.0000000 0.0000000 7.3883401 0.0000000 0.0000000 0.0000000 7.3883401 -------------------------- Born effective charges -------------------------- 1 Cd 2.4974929 0.0000000 0.0000000 0.0000000 2.4974929 0.0000000 0.0000000 0.0000000 2.4974929 2 Cd 2.4974929 0.0000000 0.0000000 0.0000000 2.4974929 0.0000000 0.0000000 0.0000000 2.4974929 3 In 3.4062108 0.4365686 0.4365686 0.4365686 3.4062108 0.4365686 0.4365686 0.4365686 3.4062108 4 In 3.4062108 -0.4365686 -0.4365686 -0.4365686 3.4062108 0.4365686 -0.4365686 0.4365686 3.4062108 5 In 3.4062108 0.4365686 -0.4365686 0.4365686 3.4062108 -0.4365686 -0.4365686 -0.4365686 3.4062108 6 In 3.4062108 -0.4365686 0.4365686 -0.4365686 3.4062108 -0.4365686 0.4365686 -0.4365686 3.4062108 7 S -2.3274786 -0.2377462 -0.2377462 -0.2377462 -2.3274786 -0.2377462 -0.2377462 -0.2377462 -2.3274786 8 S -2.3274786 0.2377462 -0.2377462 0.2377462 -2.3274786 0.2377462 -0.2377462 0.2377462 -2.3274786 9 S -2.3274786 -0.2377462 0.2377462 -0.2377462 -2.3274786 0.2377462 0.2377462 0.2377462 -2.3274786 10 S -2.3274786 0.2377462 0.2377462 0.2377462 -2.3274786 -0.2377462 0.2377462 -0.2377462 -2.3274786 11 S -2.3274786 0.2377462 0.2377462 0.2377462 -2.3274786 -0.2377462 0.2377462 -0.2377462 -2.3274786 12 S -2.3274786 0.2377462 -0.2377462 0.2377462 -2.3274786 0.2377462 -0.2377462 0.2377462 -2.3274786 13 S -2.3274786 -0.2377462 0.2377462 -0.2377462 -2.3274786 0.2377462 0.2377462 0.2377462 -2.3274786 14 S -2.3274786 -0.2377462 -0.2377462 -0.2377462 -2.3274786 -0.2377462 -0.2377462 -0.2377462 -2.3274786 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.017 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.019 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 14:37:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 14:37:36]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.422000120000000 5.422000120000000 b 5.422000120000000 0.000000000000000 5.422000120000000 c 5.422000120000000 5.422000120000000 0.000000000000000 Atomic positions (fractional): 1 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 2 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 3 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 4 In 0.62500000000000 0.12500000000000 0.12500000000000 114.818 5 In 0.12500000000000 0.12500000000000 0.62500000000000 114.818 6 In 0.12500000000000 0.62500000000000 0.12500000000000 114.818 7 S 0.36564227311242 0.36564227311242 0.36564227311242 32.065 8 S 0.36564227311242 0.90307318066274 0.36564227311242 32.065 9 S 0.36564227311242 0.36564227311242 0.90307318066274 32.065 10 S 0.34692681933726 0.88435772688758 0.88435772688758 32.065 11 S 0.90307318066274 0.36564227311242 0.36564227311242 32.065 12 S 0.88435772688758 0.34692681933726 0.88435772688758 32.065 13 S 0.88435772688758 0.88435772688758 0.34692681933726 32.065 14 S 0.88435772688758 0.88435772688758 0.88435772688758 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.844000240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.844000240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.844000240000000 Atomic positions (fractional): 1 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 1 2 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 2 3 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 1 4 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 2 5 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 1 6 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 2 7 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 1 8 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 2 9 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 > 9 10 In 0.12500000000000 0.87500000000000 0.87500000000000 114.818 > 10 11 In 0.37500000000000 0.87500000000000 0.62500000000000 114.818 > 11 12 In 0.37500000000000 0.62500000000000 0.87500000000000 114.818 > 12 13 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 > 9 14 In 0.12500000000000 0.37500000000000 0.37500000000000 114.818 > 10 15 In 0.37500000000000 0.37500000000000 0.12500000000000 114.818 > 11 16 In 0.37500000000000 0.12500000000000 0.37500000000000 114.818 > 12 17 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 > 9 18 In 0.62500000000000 0.87500000000000 0.37500000000000 114.818 > 10 19 In 0.87500000000000 0.87500000000000 0.12500000000000 114.818 > 11 20 In 0.87500000000000 0.62500000000000 0.37500000000000 114.818 > 12 21 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 > 9 22 In 0.62500000000000 0.37500000000000 0.87500000000000 114.818 > 10 23 In 0.87500000000000 0.37500000000000 0.62500000000000 114.818 > 11 24 In 0.87500000000000 0.12500000000000 0.87500000000000 114.818 > 12 25 S 0.36564227311242 0.86564227311242 0.86564227311242 32.065 > 25 26 S 0.13435772688758 0.86564227311242 0.63435772688758 32.065 > 26 27 S 0.63435772688758 0.13435772688758 0.86564227311242 32.065 > 27 28 S 0.38435772688758 0.11564227311242 0.61564227311242 32.065 > 28 29 S 0.86564227311242 0.13435772688758 0.63435772688758 32.065 > 29 30 S 0.11564227311242 0.38435772688758 0.61564227311242 32.065 > 30 31 S 0.11564227311242 0.11564227311242 0.88435772688758 32.065 > 31 32 S 0.38435772688758 0.38435772688758 0.88435772688758 32.065 > 32 33 S 0.36564227311242 0.36564227311242 0.36564227311242 32.065 > 25 34 S 0.13435772688758 0.36564227311242 0.13435772688758 32.065 > 26 35 S 0.63435772688758 0.63435772688758 0.36564227311242 32.065 > 27 36 S 0.38435772688758 0.61564227311242 0.11564227311242 32.065 > 28 37 S 0.86564227311242 0.63435772688758 0.13435772688758 32.065 > 29 38 S 0.11564227311242 0.88435772688758 0.11564227311242 32.065 > 30 39 S 0.11564227311242 0.61564227311242 0.38435772688758 32.065 > 31 40 S 0.38435772688758 0.88435772688758 0.38435772688758 32.065 > 32 41 S 0.86564227311242 0.86564227311242 0.36564227311242 32.065 > 25 42 S 0.63435772688758 0.86564227311242 0.13435772688758 32.065 > 26 43 S 0.13435772688758 0.13435772688758 0.36564227311242 32.065 > 27 44 S 0.88435772688758 0.11564227311242 0.11564227311242 32.065 > 28 45 S 0.36564227311242 0.13435772688758 0.13435772688758 32.065 > 29 46 S 0.61564227311242 0.38435772688758 0.11564227311242 32.065 > 30 47 S 0.61564227311242 0.11564227311242 0.38435772688758 32.065 > 31 48 S 0.88435772688758 0.38435772688758 0.38435772688758 32.065 > 32 49 S 0.86564227311242 0.36564227311242 0.86564227311242 32.065 > 25 50 S 0.63435772688758 0.36564227311242 0.63435772688758 32.065 > 26 51 S 0.13435772688758 0.63435772688758 0.86564227311242 32.065 > 27 52 S 0.88435772688758 0.61564227311242 0.61564227311242 32.065 > 28 53 S 0.36564227311242 0.63435772688758 0.63435772688758 32.065 > 29 54 S 0.61564227311242 0.88435772688758 0.61564227311242 32.065 > 30 55 S 0.61564227311242 0.61564227311242 0.88435772688758 32.065 > 31 56 S 0.88435772688758 0.88435772688758 0.88435772688758 32.065 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.3883401 0.0000000 0.0000000 0.0000000 7.3883401 0.0000000 0.0000000 0.0000000 7.3883401 -------------------------- Born effective charges -------------------------- 1 Cd 2.4974929 0.0000000 0.0000000 0.0000000 2.4974929 0.0000000 0.0000000 0.0000000 2.4974929 2 Cd 2.4974929 0.0000000 0.0000000 0.0000000 2.4974929 0.0000000 0.0000000 0.0000000 2.4974929 3 In 3.4062108 0.4365686 0.4365686 0.4365686 3.4062108 0.4365686 0.4365686 0.4365686 3.4062108 4 In 3.4062108 -0.4365686 -0.4365686 -0.4365686 3.4062108 0.4365686 -0.4365686 0.4365686 3.4062108 5 In 3.4062108 0.4365686 -0.4365686 0.4365686 3.4062108 -0.4365686 -0.4365686 -0.4365686 3.4062108 6 In 3.4062108 -0.4365686 0.4365686 -0.4365686 3.4062108 -0.4365686 0.4365686 -0.4365686 3.4062108 7 S -2.3274786 -0.2377462 -0.2377462 -0.2377462 -2.3274786 -0.2377462 -0.2377462 -0.2377462 -2.3274786 8 S -2.3274786 0.2377462 -0.2377462 0.2377462 -2.3274786 0.2377462 -0.2377462 0.2377462 -2.3274786 9 S -2.3274786 -0.2377462 0.2377462 -0.2377462 -2.3274786 0.2377462 0.2377462 0.2377462 -2.3274786 10 S -2.3274786 0.2377462 0.2377462 0.2377462 -2.3274786 -0.2377462 0.2377462 -0.2377462 -2.3274786 11 S -2.3274786 0.2377462 0.2377462 0.2377462 -2.3274786 -0.2377462 0.2377462 -0.2377462 -2.3274786 12 S -2.3274786 0.2377462 -0.2377462 0.2377462 -2.3274786 0.2377462 -0.2377462 0.2377462 -2.3274786 13 S -2.3274786 -0.2377462 0.2377462 -0.2377462 -2.3274786 0.2377462 0.2377462 0.2377462 -2.3274786 14 S -2.3274786 -0.2377462 -0.2377462 -0.2377462 -2.3274786 -0.2377462 -0.2377462 -0.2377462 -2.3274786 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000003 (xzy) -0.00000003 (xzy) -0.00000003 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 14:37:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 14:37:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.422000120000000 5.422000120000000 b 5.422000120000000 0.000000000000000 5.422000120000000 c 5.422000120000000 5.422000120000000 0.000000000000000 Atomic positions (fractional): 1 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 2 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 3 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 4 In 0.62500000000000 0.12500000000000 0.12500000000000 114.818 5 In 0.12500000000000 0.12500000000000 0.62500000000000 114.818 6 In 0.12500000000000 0.62500000000000 0.12500000000000 114.818 7 S 0.36564227311242 0.36564227311242 0.36564227311242 32.065 8 S 0.36564227311242 0.90307318066274 0.36564227311242 32.065 9 S 0.36564227311242 0.36564227311242 0.90307318066274 32.065 10 S 0.34692681933726 0.88435772688758 0.88435772688758 32.065 11 S 0.90307318066274 0.36564227311242 0.36564227311242 32.065 12 S 0.88435772688758 0.34692681933726 0.88435772688758 32.065 13 S 0.88435772688758 0.88435772688758 0.34692681933726 32.065 14 S 0.88435772688758 0.88435772688758 0.88435772688758 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.844000240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.844000240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.844000240000000 Atomic positions (fractional): 1 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 1 2 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 2 3 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 1 4 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 2 5 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 1 6 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 2 7 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 1 8 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 2 9 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 > 9 10 In 0.12500000000000 0.87500000000000 0.87500000000000 114.818 > 10 11 In 0.37500000000000 0.87500000000000 0.62500000000000 114.818 > 11 12 In 0.37500000000000 0.62500000000000 0.87500000000000 114.818 > 12 13 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 > 9 14 In 0.12500000000000 0.37500000000000 0.37500000000000 114.818 > 10 15 In 0.37500000000000 0.37500000000000 0.12500000000000 114.818 > 11 16 In 0.37500000000000 0.12500000000000 0.37500000000000 114.818 > 12 17 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 > 9 18 In 0.62500000000000 0.87500000000000 0.37500000000000 114.818 > 10 19 In 0.87500000000000 0.87500000000000 0.12500000000000 114.818 > 11 20 In 0.87500000000000 0.62500000000000 0.37500000000000 114.818 > 12 21 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 > 9 22 In 0.62500000000000 0.37500000000000 0.87500000000000 114.818 > 10 23 In 0.87500000000000 0.37500000000000 0.62500000000000 114.818 > 11 24 In 0.87500000000000 0.12500000000000 0.87500000000000 114.818 > 12 25 S 0.36564227311242 0.86564227311242 0.86564227311242 32.065 > 25 26 S 0.13435772688758 0.86564227311242 0.63435772688758 32.065 > 26 27 S 0.63435772688758 0.13435772688758 0.86564227311242 32.065 > 27 28 S 0.38435772688758 0.11564227311242 0.61564227311242 32.065 > 28 29 S 0.86564227311242 0.13435772688758 0.63435772688758 32.065 > 29 30 S 0.11564227311242 0.38435772688758 0.61564227311242 32.065 > 30 31 S 0.11564227311242 0.11564227311242 0.88435772688758 32.065 > 31 32 S 0.38435772688758 0.38435772688758 0.88435772688758 32.065 > 32 33 S 0.36564227311242 0.36564227311242 0.36564227311242 32.065 > 25 34 S 0.13435772688758 0.36564227311242 0.13435772688758 32.065 > 26 35 S 0.63435772688758 0.63435772688758 0.36564227311242 32.065 > 27 36 S 0.38435772688758 0.61564227311242 0.11564227311242 32.065 > 28 37 S 0.86564227311242 0.63435772688758 0.13435772688758 32.065 > 29 38 S 0.11564227311242 0.88435772688758 0.11564227311242 32.065 > 30 39 S 0.11564227311242 0.61564227311242 0.38435772688758 32.065 > 31 40 S 0.38435772688758 0.88435772688758 0.38435772688758 32.065 > 32 41 S 0.86564227311242 0.86564227311242 0.36564227311242 32.065 > 25 42 S 0.63435772688758 0.86564227311242 0.13435772688758 32.065 > 26 43 S 0.13435772688758 0.13435772688758 0.36564227311242 32.065 > 27 44 S 0.88435772688758 0.11564227311242 0.11564227311242 32.065 > 28 45 S 0.36564227311242 0.13435772688758 0.13435772688758 32.065 > 29 46 S 0.61564227311242 0.38435772688758 0.11564227311242 32.065 > 30 47 S 0.61564227311242 0.11564227311242 0.38435772688758 32.065 > 31 48 S 0.88435772688758 0.38435772688758 0.38435772688758 32.065 > 32 49 S 0.86564227311242 0.36564227311242 0.86564227311242 32.065 > 25 50 S 0.63435772688758 0.36564227311242 0.63435772688758 32.065 > 26 51 S 0.13435772688758 0.63435772688758 0.86564227311242 32.065 > 27 52 S 0.88435772688758 0.61564227311242 0.61564227311242 32.065 > 28 53 S 0.36564227311242 0.63435772688758 0.63435772688758 32.065 > 29 54 S 0.61564227311242 0.88435772688758 0.61564227311242 32.065 > 30 55 S 0.61564227311242 0.61564227311242 0.88435772688758 32.065 > 31 56 S 0.88435772688758 0.88435772688758 0.88435772688758 32.065 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.3883401 0.0000000 0.0000000 0.0000000 7.3883401 0.0000000 0.0000000 0.0000000 7.3883401 -------------------------- Born effective charges -------------------------- 1 Cd 2.4974929 0.0000000 0.0000000 0.0000000 2.4974929 0.0000000 0.0000000 0.0000000 2.4974929 2 Cd 2.4974929 0.0000000 0.0000000 0.0000000 2.4974929 0.0000000 0.0000000 0.0000000 2.4974929 3 In 3.4062108 0.4365686 0.4365686 0.4365686 3.4062108 0.4365686 0.4365686 0.4365686 3.4062108 4 In 3.4062108 -0.4365686 -0.4365686 -0.4365686 3.4062108 0.4365686 -0.4365686 0.4365686 3.4062108 5 In 3.4062108 0.4365686 -0.4365686 0.4365686 3.4062108 -0.4365686 -0.4365686 -0.4365686 3.4062108 6 In 3.4062108 -0.4365686 0.4365686 -0.4365686 3.4062108 -0.4365686 0.4365686 -0.4365686 3.4062108 7 S -2.3274786 -0.2377462 -0.2377462 -0.2377462 -2.3274786 -0.2377462 -0.2377462 -0.2377462 -2.3274786 8 S -2.3274786 0.2377462 -0.2377462 0.2377462 -2.3274786 0.2377462 -0.2377462 0.2377462 -2.3274786 9 S -2.3274786 -0.2377462 0.2377462 -0.2377462 -2.3274786 0.2377462 0.2377462 0.2377462 -2.3274786 10 S -2.3274786 0.2377462 0.2377462 0.2377462 -2.3274786 -0.2377462 0.2377462 -0.2377462 -2.3274786 11 S -2.3274786 0.2377462 0.2377462 0.2377462 -2.3274786 -0.2377462 0.2377462 -0.2377462 -2.3274786 12 S -2.3274786 0.2377462 -0.2377462 0.2377462 -2.3274786 0.2377462 -0.2377462 0.2377462 -2.3274786 13 S -2.3274786 -0.2377462 0.2377462 -0.2377462 -2.3274786 0.2377462 0.2377462 0.2377462 -2.3274786 14 S -2.3274786 -0.2377462 -0.2377462 -0.2377462 -2.3274786 -0.2377462 -0.2377462 -0.2377462 -2.3274786 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (xzy) -0.00000003 (xzy) -0.00000003 (xyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.61, Number of G-points: 307, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/29) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 29 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.459 ( 0.000 -0.000 -0.000) 0.000 1.459 ( -0.000 0.000 -0.000) 0.000 1.459 ( -0.000 0.000 0.000) 0.000 2.012 ( -0.000 0.000 0.000) 0.000 2.012 ( -0.000 -0.000 0.000) 0.000 2.012 ( -0.000 0.000 -0.000) 0.000 2.304 ( 0.000 -0.000 -0.000) 0.000 2.304 ( 0.000 0.000 0.000) 0.000 2.731 ( -0.000 0.000 -0.000) 0.000 2.731 ( -0.000 0.000 -0.000) 0.000 2.731 ( -0.000 0.000 -0.000) 0.000 5.073 ( 0.000 0.000 0.000) 0.000 5.073 ( -0.000 0.000 0.000) 0.000 5.073 ( 0.000 0.000 0.000) 0.000 5.250 ( -0.000 0.000 -0.000) 0.000 5.250 ( -0.000 0.000 -0.000) 0.000 5.250 ( -0.000 -0.000 -0.000) 0.000 5.523 ( 0.000 0.000 -0.000) 0.000 5.620 ( 0.000 0.000 -0.000) 0.000 5.620 ( 0.000 0.000 0.000) 0.000 6.420 ( -0.000 0.000 0.000) 0.000 6.420 ( 0.000 -0.000 0.000) 0.000 6.420 ( 0.000 0.000 -0.000) 0.000 6.764 ( 0.000 -0.000 0.000) 0.000 6.764 ( 0.000 -0.000 0.000) 0.000 6.764 ( -0.000 0.000 -0.000) 0.000 7.134 ( 0.000 0.000 -0.000) 0.000 7.134 ( 0.000 0.000 -0.000) 0.000 7.134 ( 0.000 -0.000 -0.000) 0.000 8.120 ( 0.000 0.000 0.000) 0.000 8.120 ( 0.000 -0.000 -0.000) 0.000 8.928 ( 0.000 0.000 -0.000) 0.000 8.928 ( -0.000 0.000 -0.000) 0.000 8.928 ( -0.000 0.000 0.000) 0.000 8.945 ( 0.000 0.000 0.000) 0.000 8.945 ( -0.000 -0.000 -0.000) 0.000 8.945 ( -0.000 0.000 -0.000) 0.000 10.527 ( 0.000 0.000 0.000) 0.000 10.582 ( -0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/29) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( -10.542 10.542 10.542) 18.259 0.384 ( -10.542 10.542 10.542) 18.259 0.978 ( -27.476 27.476 27.476) 47.590 1.431 ( 1.492 -1.492 -1.492) 2.585 1.500 ( -1.900 1.900 1.900) 3.290 1.500 ( -1.900 1.900 1.900) 3.290 2.047 ( -2.007 2.007 2.007) 3.476 2.047 ( -2.007 2.007 2.007) 3.476 2.079 ( -3.289 3.289 3.289) 5.696 2.224 ( 3.481 -3.481 -3.481) 6.029 2.224 ( 3.481 -3.481 -3.481) 6.029 2.724 ( 0.452 -0.452 -0.452) 0.783 2.856 ( -6.222 6.222 6.222) 10.777 2.856 ( -6.222 6.222 6.222) 10.777 4.986 ( 4.426 -4.426 -4.426) 7.667 4.986 ( 4.426 -4.426 -4.426) 7.667 5.009 ( 5.493 -5.493 -5.493) 9.514 5.327 ( -4.266 4.266 4.266) 7.388 5.331 ( -3.452 3.452 3.452) 5.979 5.331 ( -3.452 3.452 3.452) 5.979 5.449 ( 3.950 -3.950 -3.950) 6.842 5.667 ( -3.142 3.142 3.142) 5.442 5.667 ( -3.142 3.142 3.142) 5.442 6.438 ( -0.962 0.962 0.962) 1.667 6.438 ( -0.962 0.962 0.962) 1.667 6.743 ( 1.211 -1.211 -1.211) 2.097 6.787 ( -1.209 1.209 1.209) 2.094 6.787 ( -1.209 1.209 1.209) 2.094 7.174 ( -2.281 2.281 2.281) 3.950 7.174 ( -2.281 2.281 2.281) 3.950 7.187 ( -2.888 2.888 2.888) 5.001 7.834 ( -0.888 0.888 0.888) 1.539 8.092 ( 1.537 -1.537 -1.537) 2.663 8.092 ( 1.537 -1.537 -1.537) 2.663 8.894 ( 1.222 -1.222 -1.222) 2.117 8.894 ( 1.222 -1.222 -1.222) 2.117 8.969 ( -0.594 0.594 0.594) 1.029 8.969 ( -0.594 0.594 0.594) 1.029 8.976 ( -2.610 2.610 2.610) 4.520 9.792 ( -0.808 0.808 0.808) 1.400 10.521 ( 0.355 -0.355 -0.355) 0.615 10.589 ( -0.357 0.357 0.357) 0.618 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( -8.373 8.373 8.373) 14.502 0.714 ( -8.373 8.373 8.373) 14.502 1.367 ( 1.972 -1.972 -1.972) 3.415 1.545 ( -0.289 0.289 0.289) 0.500 1.545 ( -0.289 0.289 0.289) 0.500 1.845 ( -20.575 20.575 20.575) 35.636 2.103 ( 1.663 -1.663 -1.663) 2.881 2.103 ( 1.663 -1.663 -1.663) 2.881 2.160 ( -2.748 2.748 2.748) 4.759 2.160 ( -2.748 2.748 2.748) 4.759 2.275 ( -9.705 9.705 9.705) 16.809 2.692 ( 1.475 -1.475 -1.475) 2.554 3.115 ( -8.427 8.427 8.427) 14.596 3.115 ( -8.427 8.427 8.427) 14.596 4.719 ( 11.259 -11.259 -11.259) 19.501 4.783 ( 7.162 -7.162 -7.162) 12.406 4.783 ( 7.162 -7.162 -7.162) 12.406 5.286 ( 4.934 -4.934 -4.934) 8.545 5.424 ( -1.689 1.689 1.689) 2.926 5.424 ( -1.689 1.689 1.689) 2.926 5.521 ( -6.491 6.491 6.491) 11.243 5.862 ( -7.877 7.877 7.877) 13.643 5.862 ( -7.877 7.877 7.877) 13.643 6.480 ( -1.374 1.374 1.374) 2.379 6.480 ( -1.374 1.374 1.374) 2.379 6.681 ( 2.331 -2.331 -2.331) 4.038 6.828 ( -0.802 0.802 0.802) 1.388 6.828 ( -0.802 0.802 0.802) 1.388 7.282 ( -3.731 3.731 3.731) 6.462 7.282 ( -3.731 3.731 3.731) 6.462 7.311 ( -3.898 3.898 3.898) 6.751 7.879 ( -1.639 1.639 1.639) 2.839 8.020 ( 2.525 -2.525 -2.525) 4.373 8.020 ( 2.525 -2.525 -2.525) 4.373 8.854 ( 1.023 -1.023 -1.023) 1.773 8.854 ( 1.023 -1.023 -1.023) 1.773 8.978 ( 0.068 -0.068 -0.068) 0.118 8.978 ( 0.068 -0.068 -0.068) 0.118 9.093 ( -3.862 3.862 3.862) 6.689 9.822 ( -0.724 0.724 0.724) 1.254 10.509 ( 0.190 -0.190 -0.190) 0.330 10.600 ( -0.158 0.158 0.158) 0.274 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( -5.140 5.140 5.140) 8.902 0.951 ( -5.140 5.140 5.140) 8.902 1.308 ( 1.312 -1.312 -1.312) 2.273 1.521 ( 1.327 -1.327 -1.327) 2.298 1.521 ( 1.327 -1.327 -1.327) 2.298 2.052 ( 0.903 -0.903 -0.903) 1.564 2.052 ( 0.903 -0.903 -0.903) 1.564 2.255 ( -6.239 6.239 6.239) 10.806 2.267 ( -2.525 2.525 2.525) 4.374 2.267 ( -2.525 2.525 2.525) 4.374 2.617 ( 2.651 -2.651 -2.651) 4.592 2.872 ( -21.108 21.108 21.108) 36.559 3.416 ( -8.386 8.386 8.386) 14.524 3.416 ( -8.386 8.386 8.386) 14.524 4.243 ( 15.971 -15.971 -15.971) 27.663 4.513 ( 7.807 -7.807 -7.807) 13.522 4.513 ( 7.807 -7.807 -7.807) 13.522 5.140 ( 3.166 -3.166 -3.166) 5.483 5.459 ( -0.545 0.545 0.545) 0.943 5.459 ( -0.545 0.545 0.545) 0.943 5.738 ( -5.396 5.396 5.396) 9.347 6.154 ( -7.914 7.914 7.914) 13.707 6.154 ( -7.914 7.914 7.914) 13.707 6.523 ( -1.000 1.000 1.000) 1.731 6.523 ( -1.000 1.000 1.000) 1.731 6.591 ( 2.553 -2.553 -2.553) 4.421 6.823 ( 1.183 -1.183 -1.183) 2.049 6.823 ( 1.183 -1.183 -1.183) 2.049 7.409 ( -3.149 3.149 3.149) 5.455 7.409 ( -3.149 3.149 3.149) 5.455 7.429 ( -2.573 2.573 2.573) 4.457 7.933 ( 2.175 -2.175 -2.175) 3.767 7.933 ( 2.175 -2.175 -2.175) 3.767 7.936 ( -1.455 1.455 1.455) 2.520 8.826 ( 0.572 -0.572 -0.572) 0.991 8.826 ( 0.572 -0.572 -0.572) 0.991 8.969 ( 0.376 -0.376 -0.376) 0.651 8.969 ( 0.376 -0.376 -0.376) 0.651 9.220 ( -3.134 3.134 3.134) 5.429 9.832 ( 0.143 -0.143 -0.143) 0.249 10.514 ( -0.509 0.509 0.509) 0.881 10.595 ( 0.440 -0.440 -0.440) 0.762 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -0.000 0.000 0.000) 0.000 1.046 ( -0.000 0.000 0.000) 0.000 1.284 ( -0.000 0.000 0.000) 0.000 1.490 ( -0.000 0.000 0.000) 0.000 1.490 ( -0.000 0.000 0.000) 0.000 2.037 ( -0.000 0.000 0.000) 0.000 2.037 ( -0.000 0.000 0.000) 0.000 2.313 ( -0.000 0.000 0.000) 0.000 2.313 ( -0.000 0.000 0.000) 0.000 2.386 ( 0.000 -0.000 -0.000) 0.000 2.540 ( -0.000 0.000 0.000) 0.000 3.487 ( 0.000 -0.000 -0.000) 0.000 3.597 ( -0.000 0.000 0.000) 0.000 3.597 ( -0.000 0.000 0.000) 0.000 3.724 ( -0.000 0.000 0.000) 0.000 4.342 ( -0.000 0.000 0.000) 0.000 4.342 ( -0.000 0.000 0.000) 0.000 5.083 ( -0.000 0.000 0.000) 0.000 5.468 ( -0.000 0.000 0.000) 0.000 5.468 ( -0.000 0.000 0.000) 0.000 5.843 ( -0.000 0.000 0.000) 0.000 6.317 ( -0.000 0.000 0.000) 0.000 6.317 ( -0.000 0.000 0.000) 0.000 6.538 ( -0.000 0.000 0.000) 0.000 6.542 ( -0.000 0.000 0.000) 0.000 6.542 ( -0.000 0.000 0.000) 0.000 6.783 ( -0.000 0.000 0.000) 0.000 6.783 ( -0.000 0.000 0.000) 0.000 7.469 ( -0.000 0.000 0.000) 0.000 7.469 ( -0.000 0.000 0.000) 0.000 7.475 ( -0.000 0.000 0.000) 0.000 7.891 ( -0.000 0.000 0.000) 0.000 7.891 ( -0.000 0.000 0.000) 0.000 7.964 ( -0.000 0.000 0.000) 0.000 8.816 ( -0.000 0.000 0.000) 0.000 8.816 ( -0.000 0.000 0.000) 0.000 8.960 ( -0.000 0.000 0.000) 0.000 8.960 ( -0.000 0.000 0.000) 0.000 9.280 ( -0.000 0.000 0.000) 0.000 9.825 ( -0.000 0.000 0.000) 0.000 10.531 ( -0.000 0.000 0.000) 0.000 10.581 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/29) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( -0.000 0.000 23.744) 23.744 0.577 ( -0.000 0.000 23.744) 23.744 0.995 ( -0.000 0.000 41.710) 41.710 1.471 ( -0.000 0.000 0.869) 0.869 1.471 ( -0.000 0.000 0.869) 0.869 1.523 ( -0.000 0.000 5.314) 5.314 2.060 ( -0.000 0.000 3.341) 3.341 2.076 ( -0.000 0.000 5.373) 5.373 2.076 ( -0.000 0.000 5.373) 5.373 2.149 ( 0.000 -0.000 -7.605) 7.605 2.291 ( 0.000 -0.000 -1.156) 1.156 2.767 ( -0.000 0.000 3.200) 3.200 2.767 ( -0.000 0.000 3.200) 3.200 2.919 ( -0.000 0.000 10.686) 10.686 4.953 ( 0.000 -0.000 -9.124) 9.124 4.953 ( 0.000 -0.000 -9.124) 9.124 4.996 ( 0.000 -0.000 -8.914) 8.914 5.266 ( -0.000 0.000 1.365) 1.365 5.402 ( -0.000 0.000 11.390) 11.390 5.402 ( -0.000 0.000 11.390) 11.390 5.419 ( 0.000 -0.000 -8.765) 8.765 5.601 ( 0.000 -0.000 -1.526) 1.526 5.792 ( -0.000 0.000 14.267) 14.267 6.454 ( -0.000 0.000 2.894) 2.894 6.454 ( -0.000 0.000 2.894) 2.894 6.744 ( 0.000 -0.000 -1.758) 1.758 6.744 ( 0.000 -0.000 -1.758) 1.758 6.842 ( -0.000 0.000 6.494) 6.494 7.195 ( -0.000 0.000 5.307) 5.307 7.195 ( -0.000 0.000 5.307) 5.307 7.218 ( -0.000 0.000 7.077) 7.077 7.835 ( -0.000 0.000 1.308) 1.308 8.079 ( 0.000 -0.000 -3.501) 3.501 8.085 ( 0.000 -0.000 -2.985) 2.985 8.857 ( 0.000 -0.000 -3.254) 3.254 8.857 ( 0.000 -0.000 -3.254) 3.254 8.983 ( -0.000 0.000 4.636) 4.636 8.999 ( -0.000 0.000 1.579) 1.579 8.999 ( -0.000 0.000 1.579) 1.579 9.764 ( 0.000 -0.000 -1.047) 1.047 10.517 ( 0.000 -0.000 -0.874) 0.874 10.590 ( -0.000 0.000 0.452) 0.452 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 2.074 -2.074 22.848) 23.035 0.852 ( -1.228 1.228 19.762) 19.838 1.440 ( 3.116 -3.116 1.894) 4.797 1.503 ( -2.870 2.870 2.157) 4.597 1.590 ( 0.710 -0.710 4.504) 4.615 1.695 ( -15.348 15.348 28.574) 35.883 2.069 ( 0.538 -0.538 -3.549) 3.630 2.116 ( -1.149 1.149 4.994) 5.251 2.160 ( -0.284 0.284 5.270) 5.285 2.215 ( 3.162 -3.162 0.106) 4.473 2.216 ( -5.223 5.223 8.599) 11.335 2.764 ( 3.292 -3.292 3.411) 5.772 2.934 ( -8.922 8.922 5.463) 13.749 3.110 ( -5.663 5.663 9.364) 12.322 4.764 ( 5.684 -5.684 -13.661) 15.851 4.785 ( 3.568 -3.568 -12.053) 13.066 4.825 ( 4.106 -4.106 -11.042) 12.476 5.273 ( 1.952 -1.952 -10.967) 11.309 5.351 ( -4.719 4.719 1.415) 6.823 5.523 ( -0.266 0.266 7.354) 7.363 5.529 ( 1.865 -1.865 11.963) 12.250 5.685 ( -6.817 6.817 4.293) 10.554 5.989 ( -0.994 0.994 19.455) 19.505 6.496 ( -0.185 0.185 3.606) 3.615 6.500 ( -0.298 0.298 4.380) 4.401 6.696 ( 1.725 -1.725 -2.957) 3.834 6.734 ( -1.406 1.406 -3.380) 3.922 6.931 ( 0.238 -0.238 8.656) 8.662 7.265 ( -0.667 0.667 6.713) 6.779 7.291 ( -1.652 1.652 7.520) 7.875 7.347 ( -1.732 1.732 9.433) 9.746 7.861 ( -0.944 0.944 1.362) 1.907 8.018 ( 0.932 -0.932 -4.970) 5.142 8.024 ( 1.486 -1.486 -4.418) 4.893 8.823 ( -0.123 0.123 -2.635) 2.641 8.869 ( -3.271 3.271 -3.553) 5.833 8.938 ( 3.428 -3.428 1.466) 5.065 9.002 ( 0.481 -0.481 -0.110) 0.690 9.098 ( -2.219 2.219 5.570) 6.393 9.783 ( -2.193 2.193 -1.370) 3.390 10.502 ( 0.129 -0.129 -1.180) 1.194 10.595 ( -0.193 0.193 -0.176) 0.325 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 0.428 -0.428 19.527) 19.536 1.061 ( 0.248 -0.248 13.418) 13.423 1.391 ( 3.666 -3.666 3.721) 6.381 1.565 ( 0.110 -0.110 3.101) 3.105 1.576 ( 3.322 -3.322 2.078) 5.137 2.018 ( -0.439 0.439 -1.186) 1.339 2.098 ( 2.860 -2.860 -0.953) 4.155 2.156 ( -5.396 5.396 3.936) 8.586 2.247 ( -3.330 3.330 7.621) 8.959 2.279 ( -1.249 1.249 4.391) 4.733 2.646 ( -12.250 12.250 15.392) 23.174 2.719 ( -0.955 0.955 8.597) 8.702 3.255 ( -11.112 11.112 8.308) 17.775 3.363 ( -7.012 7.012 7.582) 12.483 4.374 ( 12.080 -12.080 -17.516) 24.468 4.531 ( 5.125 -5.125 -13.436) 15.267 4.576 ( 5.997 -5.997 -10.768) 13.707 5.111 ( 0.991 -0.991 -10.078) 10.175 5.443 ( -1.651 1.651 0.959) 2.525 5.582 ( 4.399 -4.399 10.476) 12.184 5.664 ( -6.176 6.176 4.304) 9.737 5.941 ( -8.828 8.828 6.003) 13.852 6.260 ( -2.088 2.088 17.549) 17.796 6.537 ( 0.186 -0.186 2.878) 2.890 6.551 ( 0.521 -0.521 3.617) 3.691 6.603 ( 2.434 -2.434 -4.104) 5.356 6.729 ( -1.846 1.846 -2.455) 3.584 7.003 ( 3.217 -3.217 9.301) 10.354 7.376 ( -2.044 2.044 6.362) 6.988 7.422 ( -1.561 1.561 7.425) 7.747 7.479 ( -0.125 0.125 8.369) 8.371 7.905 ( -1.678 1.678 0.154) 2.378 7.929 ( 1.578 -1.578 -4.892) 5.377 7.934 ( 0.859 -0.859 -5.022) 5.167 8.804 ( -0.395 0.395 -1.595) 1.690 8.869 ( 1.952 -1.952 -0.162) 2.766 8.910 ( -2.102 2.102 -2.820) 4.097 8.978 ( 0.590 -0.590 -1.696) 1.890 9.218 ( -2.023 2.023 6.172) 6.803 9.811 ( -1.440 1.440 -1.608) 2.595 10.493 ( -0.650 0.650 -1.104) 1.436 10.590 ( 0.001 -0.001 -1.284) 1.284 ======================= Grid point 13 (9/29) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 3.657 -3.657 3.765) 6.398 1.194 ( 2.413 -2.413 17.465) 17.796 1.366 ( 3.493 -3.493 6.171) 7.905 1.527 ( 2.167 -2.167 2.340) 3.856 1.569 ( 3.256 -3.256 5.158) 6.914 2.020 ( -0.736 0.736 -0.699) 1.254 2.044 ( 1.030 -1.030 -0.942) 1.734 2.277 ( -3.220 3.220 0.702) 4.607 2.320 ( 0.381 -0.381 0.605) 0.810 2.353 ( -1.367 1.367 -0.469) 1.990 2.633 ( 4.019 -4.019 6.116) 8.349 3.323 ( -16.452 16.452 13.594) 26.947 3.564 ( -5.170 5.170 3.236) 7.995 3.568 ( -5.832 5.832 6.738) 10.650 3.833 ( 15.461 -15.461 -18.432) 28.597 4.298 ( 1.120 -1.120 -9.580) 9.710 4.360 ( 3.183 -3.183 -4.085) 6.079 5.018 ( -1.935 1.935 -7.174) 7.678 5.474 ( -0.370 0.370 1.135) 1.250 5.583 ( 5.003 -5.003 8.991) 11.441 5.830 ( -2.912 2.912 2.451) 4.793 6.194 ( -8.640 8.640 1.889) 12.363 6.349 ( 3.748 -3.748 -2.436) 5.834 6.496 ( 0.997 -0.997 -4.261) 4.488 6.562 ( 0.992 -0.992 1.664) 2.176 6.565 ( 0.322 -0.322 2.815) 2.852 6.823 ( -1.836 1.836 10.380) 10.700 6.974 ( 7.792 -7.792 7.527) 13.345 7.485 ( -1.088 1.088 5.227) 5.449 7.499 ( 0.907 -0.907 3.383) 3.618 7.526 ( 2.348 -2.348 3.993) 5.193 7.859 ( -0.399 0.399 -4.943) 4.975 7.872 ( -0.661 0.661 -1.995) 2.203 7.945 ( -1.098 1.098 -0.829) 1.761 8.806 ( -0.679 0.679 -0.282) 1.001 8.829 ( 1.063 -1.063 -0.234) 1.522 8.926 ( -1.762 1.762 -2.189) 3.316 8.946 ( -0.067 0.067 -2.315) 2.317 9.307 ( 0.170 -0.170 4.100) 4.107 9.814 ( -0.628 0.628 -1.292) 1.568 10.504 ( -1.173 1.173 -1.439) 2.196 10.571 ( -0.152 0.152 -1.421) 1.437 ======================= Grid point 14 (10/29) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 6.653 -6.653 -3.388) 10.000 1.258 ( 9.328 -9.328 15.207) 20.132 1.370 ( 2.374 -2.374 6.444) 7.266 1.533 ( 0.453 -0.453 2.348) 2.434 1.569 ( 1.614 -1.614 5.804) 6.236 2.024 ( -0.278 0.278 -0.943) 1.022 2.036 ( -1.469 1.469 -0.741) 2.205 2.256 ( 2.036 -2.036 -6.642) 7.239 2.275 ( 2.266 -2.266 -2.761) 4.229 2.346 ( 1.349 -1.349 0.137) 1.913 2.662 ( 1.680 -1.680 8.978) 9.287 3.131 ( 19.960 -19.960 -17.157) 33.033 3.429 ( 5.079 -5.079 -12.440) 14.365 3.562 ( 7.099 -7.099 -2.282) 10.296 4.023 ( -17.231 17.231 13.304) 27.763 4.371 ( -9.811 9.811 1.931) 14.008 4.402 ( -6.122 6.122 3.459) 9.323 5.043 ( -5.157 5.157 -2.893) 7.845 5.489 ( 0.483 -0.483 1.584) 1.725 5.563 ( 5.028 -5.028 7.575) 10.390 5.802 ( 4.642 -4.642 -2.944) 7.194 6.125 ( 6.223 -6.223 -12.405) 15.209 6.335 ( 1.776 -1.776 1.469) 2.909 6.472 ( -4.855 4.855 -3.930) 7.911 6.545 ( 1.174 -1.174 0.220) 1.674 6.575 ( 1.984 -1.984 2.770) 3.943 6.855 ( 6.751 -6.751 4.080) 10.382 6.958 ( 1.706 -1.706 9.889) 10.179 7.457 ( 3.541 -3.541 -0.809) 5.073 7.461 ( 4.298 -4.298 -0.738) 6.123 7.531 ( 2.754 -2.754 4.670) 6.081 7.857 ( -3.439 3.439 -2.543) 5.488 7.908 ( -2.292 2.292 1.145) 3.438 7.932 ( 0.280 -0.280 -2.782) 2.810 8.817 ( -0.001 0.001 0.300) 0.300 8.829 ( -0.882 0.882 1.209) 1.737 8.932 ( -0.942 0.942 -2.219) 2.588 8.941 ( -1.553 1.553 -1.877) 2.889 9.289 ( 3.614 -3.614 0.923) 5.193 9.821 ( -0.668 0.668 -0.369) 1.014 10.498 ( -0.430 0.430 -2.228) 2.310 10.579 ( -1.031 1.031 -0.180) 1.469 ======================= Grid point 15 (11/29) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 8.640 -8.640 -5.223) 13.288 1.120 ( 14.844 -14.844 10.392) 23.424 1.404 ( 0.758 -0.758 5.433) 5.538 1.530 ( 0.653 -0.653 -1.319) 1.609 1.598 ( 1.514 -1.514 3.139) 3.800 2.035 ( 6.911 -6.911 -5.999) 11.468 2.040 ( -1.961 1.961 -0.440) 2.807 2.109 ( -0.672 0.672 -2.972) 3.120 2.170 ( 3.221 -3.221 -3.224) 5.581 2.264 ( 6.024 -6.024 1.540) 8.657 2.471 ( 18.563 -18.563 -10.797) 28.386 2.743 ( 0.758 -0.758 7.305) 7.384 3.126 ( 7.807 -7.807 -11.810) 16.167 3.321 ( 10.115 -10.115 -2.175) 14.470 4.514 ( -14.720 14.720 6.326) 21.757 4.636 ( -9.691 9.691 3.043) 14.039 4.653 ( -10.228 10.228 3.353) 14.848 5.173 ( -6.915 6.915 0.223) 9.782 5.485 ( 1.878 -1.878 2.016) 3.334 5.521 ( 5.355 -5.355 5.125) 9.144 5.608 ( 6.982 -6.982 -4.889) 11.018 5.841 ( 5.576 -5.576 -10.558) 13.178 6.137 ( 12.521 -12.521 -0.265) 17.709 6.510 ( 1.869 -1.869 -0.178) 2.649 6.542 ( 2.879 -2.879 1.538) 4.353 6.600 ( -6.130 6.130 -0.808) 8.707 6.789 ( 1.706 -1.706 0.335) 2.436 6.960 ( 4.364 -4.364 3.635) 7.162 7.333 ( 4.732 -4.732 -2.151) 7.030 7.343 ( 4.594 -4.594 -1.585) 6.687 7.460 ( 6.795 -6.795 2.681) 9.977 7.885 ( 0.822 -0.822 -2.356) 2.626 7.946 ( -4.781 4.781 -0.041) 6.761 7.983 ( -2.721 2.721 1.209) 4.034 8.834 ( -0.644 0.644 1.247) 1.544 8.872 ( -0.859 0.859 2.465) 2.748 8.931 ( -1.133 1.133 -2.438) 2.917 8.945 ( -0.992 0.992 -2.946) 3.263 9.191 ( 4.879 -4.879 0.436) 6.914 9.821 ( 0.269 -0.269 -0.771) 0.860 10.492 ( -0.786 0.786 -0.909) 1.436 10.596 ( -0.416 0.416 -0.122) 0.601 ======================= Grid point 16 (12/29) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 10.312 -10.312 0.000) 14.583 0.818 ( 16.924 -16.924 0.000) 23.935 1.442 ( -0.329 0.329 0.000) 0.465 1.469 ( 22.516 -22.516 0.000) 31.842 1.485 ( 1.066 -1.066 0.000) 1.507 1.596 ( 8.554 -8.554 0.000) 12.098 2.079 ( 2.710 -2.710 0.000) 3.833 2.110 ( -4.200 4.200 0.000) 5.940 2.136 ( 4.253 -4.253 0.000) 6.014 2.153 ( 5.823 -5.823 0.000) 8.235 2.194 ( -2.722 2.722 0.000) 3.850 2.788 ( 0.971 -0.971 0.000) 1.373 2.860 ( 6.454 -6.454 0.000) 9.127 3.071 ( 10.305 -10.305 0.000) 14.573 4.829 ( -9.884 9.884 0.000) 13.979 4.880 ( -8.870 8.870 0.000) 12.544 4.881 ( -7.419 7.419 0.000) 10.492 5.339 ( -6.576 6.576 0.000) 9.300 5.407 ( 6.319 -6.319 0.000) 8.936 5.416 ( 5.492 -5.492 0.000) 7.767 5.443 ( 3.886 -3.886 0.000) 5.496 5.683 ( 2.879 -2.879 0.000) 4.072 5.849 ( 10.949 -10.949 0.000) 15.484 6.462 ( 1.855 -1.855 0.000) 2.624 6.485 ( 2.596 -2.596 0.000) 3.672 6.706 ( -3.221 3.221 0.000) 4.555 6.766 ( 0.325 -0.325 0.000) 0.460 6.874 ( 4.245 -4.245 0.000) 6.003 7.219 ( 3.615 -3.615 0.000) 5.112 7.231 ( 3.909 -3.909 0.000) 5.528 7.309 ( 6.868 -6.868 0.000) 9.713 7.850 ( 1.022 -1.022 0.000) 1.445 8.045 ( -3.389 3.389 0.000) 4.792 8.052 ( -2.539 2.539 0.000) 3.591 8.866 ( -1.005 1.005 0.000) 1.421 8.917 ( -0.512 0.512 0.000) 0.724 8.926 ( -0.855 0.855 0.000) 1.210 8.930 ( -0.099 0.099 0.000) 0.141 9.090 ( 4.237 -4.237 0.000) 5.991 9.800 ( 0.796 -0.796 0.000) 1.126 10.508 ( -0.806 0.806 0.000) 1.140 10.596 ( 0.280 -0.280 0.000) 0.397 ======================= Grid point 19 (13/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( -0.000 0.000 17.694) 17.694 1.064 ( -0.000 0.000 17.694) 17.694 1.496 ( -0.000 0.000 1.602) 1.602 1.496 ( -0.000 0.000 1.602) 1.602 1.683 ( -0.000 0.000 8.049) 8.049 1.874 ( -0.000 0.000 32.037) 32.037 2.081 ( -0.000 0.000 2.303) 2.303 2.192 ( -0.000 0.000 9.700) 9.700 2.229 ( -0.000 0.000 6.742) 6.742 2.229 ( -0.000 0.000 6.742) 6.742 2.248 ( 0.000 -0.000 -2.584) 2.584 2.893 ( -0.000 0.000 8.284) 8.284 2.893 ( -0.000 0.000 8.284) 8.284 3.099 ( -0.000 0.000 4.109) 4.109 4.668 ( 0.000 -0.000 -15.317) 15.317 4.668 ( 0.000 -0.000 -15.317) 15.317 4.723 ( 0.000 -0.000 -13.729) 13.729 5.137 ( 0.000 -0.000 -15.171) 15.171 5.310 ( -0.000 0.000 2.359) 2.359 5.556 ( 0.000 -0.000 -2.271) 2.271 5.721 ( -0.000 0.000 15.132) 15.132 5.721 ( -0.000 0.000 15.132) 15.132 6.233 ( -0.000 0.000 22.822) 22.822 6.543 ( -0.000 0.000 4.335) 4.335 6.543 ( -0.000 0.000 4.335) 4.335 6.681 ( 0.000 -0.000 -3.780) 3.780 6.681 ( 0.000 -0.000 -3.780) 3.780 7.044 ( -0.000 0.000 10.610) 10.610 7.377 ( -0.000 0.000 10.305) 10.305 7.377 ( -0.000 0.000 10.305) 10.305 7.433 ( -0.000 0.000 10.599) 10.599 7.871 ( -0.000 0.000 1.588) 1.588 7.955 ( 0.000 -0.000 -7.443) 7.443 7.982 ( 0.000 -0.000 -5.995) 5.995 8.793 ( 0.000 -0.000 -2.225) 2.225 8.793 ( 0.000 -0.000 -2.225) 2.225 8.995 ( 0.000 -0.000 -2.158) 2.158 8.995 ( 0.000 -0.000 -2.158) 2.158 9.133 ( -0.000 0.000 8.185) 8.185 9.731 ( 0.000 -0.000 -1.801) 1.801 10.489 ( 0.000 -0.000 -1.430) 1.430 10.587 ( 0.000 -0.000 -1.065) 1.065 ======================= Grid point 20 (14/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 1.016 -1.016 11.526) 11.615 1.257 ( -0.450 0.450 16.395) 16.407 1.502 ( 1.678 -1.678 3.866) 4.537 1.552 ( -2.776 2.776 2.719) 4.775 1.728 ( 4.164 -4.164 7.272) 9.358 2.074 ( 3.638 -3.638 5.665) 7.653 2.153 ( -0.938 0.938 8.102) 8.210 2.155 ( 3.680 -3.680 -2.812) 5.915 2.288 ( -0.591 0.591 6.874) 6.925 2.310 ( -0.634 0.634 4.375) 4.466 2.556 ( -11.998 11.998 21.357) 27.277 2.890 ( 5.941 -5.941 7.888) 11.525 3.124 ( -8.943 8.943 11.195) 16.891 3.261 ( -7.544 7.544 3.971) 11.384 4.394 ( 7.120 -7.120 -17.803) 20.453 4.446 ( 2.722 -2.722 -16.801) 17.237 4.538 ( 2.423 -2.423 -12.056) 12.534 4.961 ( -0.756 0.756 -15.564) 15.600 5.392 ( -3.618 3.618 2.054) 5.513 5.562 ( -3.404 3.404 -1.175) 4.956 5.843 ( 4.291 -4.291 14.237) 15.477 5.927 ( -2.828 2.828 13.051) 13.650 6.462 ( 1.945 -1.945 17.121) 17.340 6.581 ( 0.940 -0.940 1.055) 1.697 6.591 ( 1.054 -1.054 -1.352) 2.012 6.610 ( 1.529 -1.529 -2.349) 3.193 6.685 ( -3.792 3.792 6.544) 8.460 7.167 ( 0.813 -0.813 11.304) 11.362 7.471 ( 1.431 -1.431 10.391) 10.586 7.508 ( -0.192 0.192 10.569) 10.572 7.580 ( -0.898 0.898 9.642) 9.725 7.857 ( 0.122 -0.122 -8.564) 8.566 7.887 ( -0.441 0.441 0.223) 0.662 7.891 ( 1.003 -1.003 -7.049) 7.191 8.776 ( -0.442 0.442 -1.431) 1.562 8.805 ( -2.612 2.612 -2.065) 4.232 8.924 ( 2.471 -2.471 -2.851) 4.510 8.956 ( 0.264 -0.264 -3.839) 3.857 9.260 ( -1.654 1.654 8.526) 8.841 9.736 ( -2.189 2.189 -2.711) 4.115 10.472 ( 0.009 -0.009 -1.218) 1.218 10.568 ( -0.048 0.048 -2.242) 2.243 ======================= Grid point 21 (15/29) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 3.977 -3.977 3.468) 6.608 1.452 ( 0.387 -0.387 16.621) 16.630 1.524 ( 2.033 -2.033 6.819) 7.401 1.661 ( -2.227 2.227 4.040) 5.123 1.667 ( 6.604 -6.604 5.159) 10.670 2.038 ( 3.288 -3.288 2.675) 5.365 2.060 ( 1.798 -1.798 -2.212) 3.371 2.233 ( -1.342 1.342 3.501) 3.982 2.333 ( 0.568 -0.568 -1.353) 1.574 2.345 ( 0.681 -0.681 1.426) 1.721 2.836 ( 3.961 -3.961 11.638) 12.916 3.125 ( -13.234 13.234 13.291) 22.955 3.450 ( -6.509 6.509 1.060) 9.266 3.493 ( -9.761 9.761 12.118) 18.368 3.952 ( 12.725 -12.725 -17.869) 25.361 4.187 ( 2.355 -2.355 -15.857) 16.203 4.377 ( 2.406 -2.406 -4.293) 5.477 4.838 ( -3.355 3.355 -12.803) 13.654 5.465 ( -1.448 1.448 0.821) 2.206 5.712 ( -8.589 8.589 0.665) 12.166 5.864 ( 7.061 -7.061 12.965) 16.365 6.119 ( -2.341 2.341 8.407) 9.035 6.411 ( 5.682 -5.682 -6.781) 10.514 6.476 ( 2.032 -2.032 -5.971) 6.627 6.607 ( -0.512 0.512 4.715) 4.771 6.615 ( 1.119 -1.119 2.572) 3.020 6.932 ( -2.728 2.728 17.289) 17.714 7.229 ( 5.313 -5.313 9.454) 12.076 7.548 ( 0.531 -0.531 5.799) 5.847 7.585 ( 2.139 -2.139 4.916) 5.771 7.653 ( 2.661 -2.661 6.365) 7.395 7.766 ( -0.744 0.744 -7.164) 7.241 7.816 ( -1.217 1.217 -3.648) 4.034 7.902 ( -1.214 1.214 -1.603) 2.349 8.782 ( -0.982 0.982 -0.295) 1.420 8.842 ( -1.466 1.466 -3.308) 3.904 8.849 ( 0.161 -0.161 -0.985) 1.011 8.906 ( -0.166 0.166 -4.015) 4.022 9.377 ( 0.073 -0.073 7.278) 7.279 9.754 ( -2.346 2.346 -3.183) 4.598 10.466 ( -0.519 0.519 -1.008) 1.247 10.542 ( -0.354 0.354 -2.445) 2.496 ======================= Grid point 22 (16/29) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 7.142 -7.142 -0.356) 10.107 1.532 ( 4.319 -4.319 6.158) 8.674 1.589 ( 2.713 -2.713 1.311) 4.055 1.603 ( 2.904 -2.904 14.270) 14.849 1.701 ( 3.526 -3.526 4.404) 6.652 1.991 ( 0.576 -0.576 -2.239) 2.383 2.016 ( 0.523 -0.523 -1.055) 1.288 2.237 ( 2.813 -2.813 -5.225) 6.567 2.310 ( 2.484 -2.484 -0.787) 3.600 2.318 ( -3.059 3.059 0.984) 4.437 2.888 ( 5.444 -5.444 13.243) 15.318 3.299 ( -0.258 0.258 -7.927) 7.936 3.427 ( 15.630 -15.630 -13.867) 26.094 3.698 ( 4.151 -4.151 3.729) 6.955 3.769 ( -15.470 15.470 7.836) 23.239 4.114 ( -10.590 10.590 -5.162) 15.840 4.344 ( -0.871 0.871 1.316) 1.803 4.849 ( -6.959 6.959 -5.748) 11.397 5.499 ( -0.856 0.856 0.706) 1.401 5.831 ( 7.791 -7.791 11.183) 15.699 5.860 ( -0.695 0.695 0.500) 1.102 6.149 ( 7.345 -7.345 -10.836) 15.011 6.227 ( -4.657 4.657 0.817) 6.636 6.418 ( -0.845 0.845 -1.967) 2.301 6.596 ( 2.309 -2.309 0.932) 3.396 6.646 ( 0.981 -0.981 2.411) 2.781 7.117 ( 10.300 -10.300 3.829) 15.061 7.122 ( 1.870 -1.870 10.914) 11.230 7.541 ( 3.515 -3.515 0.404) 4.987 7.576 ( 2.437 -2.437 1.483) 3.752 7.607 ( 1.174 -1.174 0.117) 1.664 7.761 ( -1.269 1.269 0.773) 1.954 7.856 ( -2.784 2.784 0.279) 3.946 7.888 ( -0.553 0.553 -4.179) 4.251 8.815 ( -1.456 1.456 1.076) 2.323 8.816 ( -0.238 0.238 -0.677) 0.756 8.877 ( -1.853 1.853 -1.392) 2.968 8.879 ( -0.938 0.938 -2.839) 3.133 9.395 ( 3.459 -3.459 2.759) 5.616 9.783 ( -2.230 2.230 -1.028) 3.317 10.461 ( -0.393 0.393 -1.558) 1.654 10.545 ( -1.425 1.425 -0.623) 2.109 ======================= Grid point 23 (17/29) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 8.937 -8.937 0.000) 12.638 1.483 ( 2.776 -2.776 0.000) 3.926 1.513 ( 12.426 -12.426 0.000) 17.573 1.550 ( 1.617 -1.617 0.000) 2.287 1.664 ( 1.836 -1.836 0.000) 2.596 2.006 ( -3.263 3.263 0.000) 4.615 2.009 ( -0.489 0.489 0.000) 0.692 2.127 ( 3.568 -3.568 0.000) 5.046 2.231 ( 3.462 -3.462 0.000) 4.896 2.363 ( 0.760 -0.760 0.000) 1.075 2.848 ( 4.251 -4.251 0.000) 6.012 2.887 ( 21.319 -21.319 0.000) 30.150 3.208 ( 4.785 -4.785 0.000) 6.767 3.530 ( 9.033 -9.033 0.000) 12.774 4.193 ( -16.388 16.388 0.000) 23.177 4.399 ( -13.035 13.035 0.000) 18.435 4.446 ( -7.114 7.114 0.000) 10.060 4.997 ( -7.836 7.836 0.000) 11.082 5.516 ( -0.065 0.065 0.000) 0.091 5.733 ( 7.937 -7.937 0.000) 11.225 5.755 ( 7.416 -7.416 0.000) 10.488 5.897 ( 6.380 -6.380 0.000) 9.022 6.368 ( 6.085 -6.085 0.000) 8.605 6.409 ( -9.115 9.115 0.000) 12.891 6.548 ( 1.692 -1.692 0.000) 2.393 6.618 ( 2.518 -2.518 0.000) 3.561 6.909 ( 8.124 -8.124 0.000) 11.489 7.093 ( 4.697 -4.697 0.000) 6.643 7.445 ( 4.714 -4.714 0.000) 6.666 7.450 ( 6.086 -6.086 0.000) 8.607 7.616 ( 3.582 -3.582 0.000) 5.066 7.821 ( -4.751 4.751 0.000) 6.719 7.871 ( -0.476 0.476 0.000) 0.673 7.925 ( -2.839 2.839 0.000) 4.015 8.828 ( -0.696 0.696 0.000) 0.984 8.866 ( -1.698 1.698 0.000) 2.401 8.881 ( -0.993 0.993 0.000) 1.404 8.902 ( -1.195 1.195 0.000) 1.690 9.307 ( 4.835 -4.835 0.000) 6.837 9.814 ( -0.715 0.715 0.000) 1.011 10.465 ( -0.837 0.837 0.000) 1.183 10.576 ( -1.238 1.238 0.000) 1.751 ======================= Grid point 28 (18/29) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( -0.000 0.000 6.295) 6.295 1.347 ( -0.000 0.000 6.295) 6.295 1.568 ( -0.000 0.000 4.703) 4.703 1.568 ( -0.000 0.000 4.703) 4.703 1.873 ( -0.000 0.000 8.060) 8.060 2.168 ( 0.000 -0.000 -4.428) 4.428 2.222 ( -0.000 0.000 8.075) 8.075 2.259 ( -0.000 0.000 7.372) 7.372 2.342 ( -0.000 0.000 2.719) 2.719 2.342 ( -0.000 0.000 2.719) 2.719 2.658 ( -0.000 0.000 22.660) 22.660 3.111 ( 0.000 -0.000 -2.404) 2.404 3.158 ( -0.000 0.000 13.971) 13.971 3.158 ( -0.000 0.000 13.971) 13.971 4.277 ( 0.000 -0.000 -17.482) 17.482 4.277 ( 0.000 -0.000 -17.482) 17.482 4.436 ( 0.000 -0.000 -8.878) 8.878 4.753 ( 0.000 -0.000 -17.159) 17.159 5.371 ( -0.000 0.000 2.818) 2.818 5.499 ( 0.000 -0.000 -2.604) 2.604 6.055 ( -0.000 0.000 13.129) 13.129 6.055 ( -0.000 0.000 13.129) 13.129 6.560 ( 0.000 -0.000 -5.995) 5.995 6.560 ( 0.000 -0.000 -5.995) 5.995 6.639 ( -0.000 0.000 2.931) 2.931 6.639 ( -0.000 0.000 2.931) 2.931 6.788 ( -0.000 0.000 24.232) 24.232 7.309 ( -0.000 0.000 11.947) 11.947 7.625 ( 0.000 -0.000 -0.552) 0.552 7.636 ( -0.000 0.000 10.759) 10.759 7.636 ( -0.000 0.000 10.759) 10.759 7.761 ( 0.000 -0.000 -3.901) 3.901 7.810 ( 0.000 -0.000 -8.856) 8.856 7.892 ( 0.000 -0.000 -0.158) 0.158 8.756 ( 0.000 -0.000 -0.873) 0.873 8.756 ( 0.000 -0.000 -0.873) 0.873 8.906 ( 0.000 -0.000 -4.963) 4.963 8.906 ( 0.000 -0.000 -4.963) 4.963 9.346 ( -0.000 0.000 9.732) 9.732 9.674 ( 0.000 -0.000 -3.540) 3.540 10.462 ( 0.000 -0.000 -0.630) 0.630 10.537 ( 0.000 -0.000 -2.949) 2.949 ======================= Grid point 29 (19/29) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 2.442 -2.442 1.859) 3.922 1.482 ( -6.645 6.645 3.381) 9.986 1.612 ( 0.609 -0.609 3.750) 3.848 1.640 ( -1.608 1.608 3.839) 4.462 1.895 ( 6.007 -6.007 6.287) 10.568 2.070 ( 2.131 -2.131 -4.196) 5.166 2.226 ( 6.422 -6.422 6.011) 10.891 2.293 ( 1.568 -1.568 4.054) 4.621 2.345 ( 1.413 -1.413 -1.200) 2.330 2.370 ( -0.107 0.107 1.059) 1.070 2.971 ( -5.354 5.354 11.003) 13.356 3.079 ( -1.786 1.786 5.498) 6.051 3.341 ( -2.577 2.577 3.970) 5.390 3.419 ( -8.313 8.313 12.045) 16.831 4.004 ( 7.295 -7.295 -13.170) 16.730 4.062 ( 2.374 -2.374 -14.026) 14.422 4.380 ( 0.113 -0.113 0.559) 0.582 4.598 ( -2.909 2.909 -14.289) 14.869 5.438 ( -1.769 1.769 1.566) 2.951 5.527 ( -5.860 5.860 -1.355) 8.397 6.145 ( 4.121 -4.121 10.928) 12.385 6.206 ( -1.008 1.008 10.347) 10.444 6.439 ( 3.961 -3.961 -7.595) 9.438 6.451 ( 2.582 -2.582 -7.303) 8.165 6.652 ( 0.630 -0.630 2.426) 2.584 6.660 ( 0.555 -0.555 1.648) 1.825 7.093 ( -2.259 2.259 20.800) 21.044 7.429 ( 2.021 -2.021 10.856) 11.226 7.517 ( -0.562 0.562 -13.650) 13.673 7.665 ( 2.332 -2.332 -4.873) 5.884 7.734 ( 0.194 -0.194 7.043) 7.048 7.758 ( -1.161 1.161 1.915) 2.522 7.788 ( 1.241 -1.241 4.144) 4.501 7.867 ( 0.569 -0.569 -2.485) 2.612 8.759 ( -0.732 0.732 -0.013) 1.035 8.770 ( -1.535 1.535 -1.003) 2.391 8.842 ( 0.613 -0.613 -2.775) 2.907 8.854 ( -0.184 0.184 -3.693) 3.702 9.467 ( -0.433 0.433 8.482) 8.504 9.648 ( -2.189 2.189 -5.150) 6.009 10.460 ( 0.099 -0.099 0.440) 0.462 10.504 ( -0.213 0.213 -2.720) 2.736 ======================= Grid point 30 (20/29) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 5.140 -5.140 0.000) 7.269 1.616 ( 1.060 -1.060 0.000) 1.499 1.679 ( -6.668 6.668 0.000) 9.430 1.698 ( -0.878 0.878 0.000) 1.242 1.746 ( 8.382 -8.382 0.000) 11.854 2.023 ( 0.673 -0.673 0.000) 0.952 2.098 ( 7.375 -7.375 0.000) 10.430 2.273 ( 2.853 -2.853 0.000) 4.035 2.287 ( 0.231 -0.231 0.000) 0.327 2.358 ( 1.625 -1.625 0.000) 2.299 3.131 ( -5.031 5.031 0.000) 7.115 3.142 ( 4.651 -4.651 0.000) 6.578 3.490 ( -11.603 11.603 0.000) 16.410 3.690 ( 12.712 -12.712 0.000) 17.977 3.763 ( -13.153 13.153 0.000) 18.601 3.870 ( 5.427 -5.427 0.000) 7.675 4.376 ( 1.898 -1.898 0.000) 2.684 4.630 ( -7.496 7.496 0.000) 10.600 5.475 ( -1.321 1.321 0.000) 1.868 5.717 ( -9.510 9.510 0.000) 13.449 6.102 ( 6.977 -6.977 0.000) 9.867 6.234 ( 7.289 -7.289 0.000) 10.308 6.276 ( 5.065 -5.065 0.000) 7.163 6.349 ( -2.976 2.976 0.000) 4.209 6.647 ( 1.437 -1.437 0.000) 2.032 6.666 ( -0.252 0.252 0.000) 0.356 7.263 ( 2.291 -2.291 0.000) 3.239 7.370 ( 8.643 -8.643 0.000) 12.223 7.457 ( -5.294 5.294 0.000) 7.487 7.599 ( 1.099 -1.099 0.000) 1.554 7.727 ( 5.064 -5.064 0.000) 7.162 7.801 ( -1.841 1.841 0.000) 2.604 7.814 ( -1.423 1.423 0.000) 2.012 7.818 ( 1.011 -1.011 0.000) 1.429 8.787 ( -1.462 1.462 0.000) 2.068 8.790 ( -1.112 1.112 0.000) 1.573 8.838 ( -1.047 1.047 0.000) 1.481 8.840 ( -0.605 0.605 0.000) 0.856 9.491 ( 2.710 -2.710 0.000) 3.832 9.695 ( -4.251 4.251 0.000) 6.011 10.454 ( 0.448 -0.448 0.000) 0.633 10.507 ( -1.335 1.335 0.000) 1.888 ======================= Grid point 40 (21/29) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( -0.000 0.000 0.000) 0.000 1.405 ( -0.000 0.000 0.000) 0.000 1.641 ( -0.000 0.000 0.000) 0.000 1.641 ( -0.000 0.000 0.000) 0.000 2.042 ( 0.000 -0.000 -6.484) 6.484 2.042 ( -0.000 0.000 6.484) 6.484 2.346 ( 0.000 -0.000 -0.825) 0.825 2.346 ( -0.000 0.000 0.825) 0.825 2.369 ( -0.000 0.000 0.000) 0.000 2.369 ( -0.000 0.000 0.000) 0.000 3.005 ( 0.000 -0.000 -7.839) 7.839 3.005 ( -0.000 0.000 7.839) 7.839 3.394 ( -0.000 0.000 0.000) 0.000 3.394 ( -0.000 0.000 0.000) 0.000 4.003 ( -0.000 0.000 0.000) 0.000 4.003 ( -0.000 0.000 0.000) 0.000 4.425 ( 0.000 -0.000 -8.708) 8.708 4.425 ( -0.000 0.000 8.708) 8.708 5.436 ( 0.000 -0.000 -2.825) 2.825 5.436 ( -0.000 0.000 2.825) 2.825 6.262 ( 0.000 -0.000 -0.000) 0.000 6.262 ( 0.000 -0.000 -0.000) 0.000 6.436 ( -0.000 0.000 0.000) 0.000 6.436 ( -0.000 0.000 0.000) 0.000 6.676 ( -0.000 0.000 0.000) 0.000 6.676 ( -0.000 0.000 0.000) 0.000 7.305 ( 0.000 -0.000 -19.761) 19.761 7.305 ( -0.000 0.000 19.761) 19.761 7.578 ( 0.000 -0.000 -11.089) 11.089 7.578 ( -0.000 0.000 11.089) 11.089 7.782 ( -0.000 0.000 0.000) 0.000 7.782 ( -0.000 0.000 0.000) 0.000 7.848 ( 0.000 -0.000 -3.913) 3.913 7.848 ( -0.000 0.000 3.913) 3.913 8.751 ( 0.000 -0.000 -0.000) 0.000 8.751 ( 0.000 -0.000 -0.000) 0.000 8.828 ( -0.000 0.000 0.000) 0.000 8.828 ( -0.000 0.000 0.000) 0.000 9.551 ( 0.000 -0.000 -7.355) 7.355 9.551 ( -0.000 0.000 7.355) 7.355 10.475 ( 0.000 -0.000 -1.895) 1.895 10.475 ( -0.000 0.000 1.895) 1.895 ======================= Grid point 90 (22/29) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( -0.000 -6.593 20.928) 21.942 1.210 ( -0.000 11.433 14.897) 18.779 1.478 ( -0.000 -0.818 2.948) 3.059 1.525 ( -0.000 1.648 2.875) 3.314 1.641 ( -0.000 -1.273 4.524) 4.700 2.023 ( -0.000 6.413 12.555) 14.098 2.034 ( 0.000 -2.216 0.188) 2.224 2.138 ( 0.000 -7.043 -2.153) 7.365 2.184 ( -0.000 0.738 6.366) 6.409 2.299 ( -0.000 3.890 6.423) 7.509 2.420 ( -0.000 16.472 19.523) 25.543 2.833 ( -0.000 -2.076 3.934) 4.448 3.031 ( -0.000 9.278 8.198) 12.381 3.285 ( -0.000 11.462 7.397) 13.641 4.523 ( 0.000 -11.400 -16.144) 19.763 4.597 ( 0.000 -5.891 -14.739) 15.872 4.645 ( 0.000 -6.831 -12.330) 14.096 5.115 ( 0.000 -2.568 -12.536) 12.796 5.439 ( -0.000 10.368 1.580) 10.488 5.547 ( -0.000 -1.405 2.945) 3.263 5.730 ( -0.000 0.701 15.419) 15.435 5.763 ( -0.000 4.035 6.658) 7.785 6.242 ( -0.000 3.008 19.527) 19.758 6.544 ( -0.000 -0.547 4.432) 4.466 6.564 ( -0.000 1.799 3.895) 4.291 6.600 ( 0.000 -6.570 -5.904) 8.834 6.741 ( -0.000 5.515 -1.161) 5.636 7.048 ( -0.000 0.471 9.935) 9.946 7.371 ( -0.000 0.809 9.257) 9.292 7.374 ( -0.000 1.187 8.158) 8.244 7.507 ( -0.000 4.808 9.552) 10.694 7.873 ( -0.000 0.099 0.805) 0.811 7.926 ( 0.000 -3.381 -6.901) 7.685 7.963 ( 0.000 -0.844 -5.290) 5.357 8.812 ( 0.000 1.389 -2.345) 2.725 8.847 ( -0.000 3.071 -2.712) 4.097 8.935 ( 0.000 -3.387 -0.180) 3.392 8.952 ( 0.000 -2.949 -1.309) 3.227 9.204 ( -0.000 4.335 6.208) 7.572 9.784 ( -0.000 2.991 -1.869) 3.527 10.482 ( 0.000 -0.591 -1.283) 1.413 10.588 ( 0.000 -0.006 -1.227) 1.227 ======================= Grid point 91 (23/29) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( -1.720 -4.054 17.556) 18.100 1.389 ( 9.612 7.506 5.444) 13.355 1.506 ( 4.885 1.795 8.321) 9.814 1.598 ( 1.060 0.316 5.929) 6.032 1.646 ( 3.780 -0.319 2.779) 4.703 2.015 ( 0.542 -1.120 0.783) 1.470 2.042 ( -0.991 -4.628 -1.797) 5.062 2.174 ( -4.945 2.007 3.371) 6.312 2.276 ( -2.414 0.352 4.732) 5.324 2.360 ( 1.366 0.400 0.769) 1.618 2.805 ( 9.337 1.982 7.572) 12.184 2.970 ( -10.512 18.251 19.603) 28.773 3.292 ( -12.006 4.924 6.325) 14.436 3.510 ( -1.698 11.108 6.103) 12.787 4.127 ( 7.863 -14.630 -17.898) 24.418 4.335 ( 1.281 -6.929 -15.461) 16.990 4.429 ( 1.816 -6.027 -7.642) 9.900 4.955 ( -2.462 -2.120 -11.750) 12.191 5.516 ( 3.987 3.814 1.418) 5.697 5.639 ( -4.154 2.904 3.966) 6.436 5.814 ( 5.701 4.326 9.050) 11.538 5.997 ( -8.221 3.978 8.934) 12.775 6.402 ( 1.781 -6.663 -1.959) 7.170 6.465 ( -2.764 -3.858 3.144) 5.693 6.564 ( 0.687 -0.074 1.730) 1.863 6.617 ( 1.463 1.297 3.066) 3.636 6.854 ( 2.299 9.875 7.573) 12.655 7.139 ( 4.886 -1.297 9.930) 11.143 7.475 ( 0.310 1.881 7.154) 7.404 7.502 ( -0.571 0.982 8.427) 8.503 7.614 ( 3.966 0.977 5.499) 6.850 7.811 ( -1.978 -3.021 -6.507) 7.441 7.879 ( -0.288 -0.121 -3.769) 3.782 7.902 ( -1.583 0.116 -1.767) 2.375 8.800 ( 0.305 1.236 -1.419) 1.907 8.855 ( -0.152 -0.707 -1.295) 1.483 8.878 ( -0.262 0.224 -2.358) 2.383 8.921 ( -2.063 -2.051 -2.572) 3.883 9.321 ( 0.834 3.141 6.633) 7.387 9.791 ( -0.913 1.504 -2.659) 3.189 10.470 ( -1.178 -0.249 -0.978) 1.552 10.566 ( -0.190 -0.375 -2.180) 2.220 ======================= Grid point 92 (24/29) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 7.274 0.000 7.274) 10.287 1.377 ( 6.100 -0.000 6.100) 8.627 1.536 ( 8.565 0.000 8.565) 12.113 1.628 ( 6.982 -0.000 6.982) 9.874 1.640 ( 3.385 0.000 3.385) 4.788 2.006 ( -2.127 -0.000 -2.127) 3.008 2.019 ( 0.334 0.000 0.334) 0.473 2.272 ( -0.976 0.000 -0.976) 1.381 2.313 ( -2.025 -0.000 -2.025) 2.864 2.327 ( 0.823 -0.000 0.823) 1.163 2.801 ( 10.396 0.000 10.396) 14.701 3.361 ( -3.723 -0.000 -3.723) 5.265 3.583 ( -3.248 -0.000 -3.248) 4.594 3.618 ( 0.056 0.000 0.056) 0.079 3.694 ( 1.724 0.000 1.724) 2.438 4.150 ( -7.755 0.000 -7.755) 10.967 4.334 ( 0.168 0.000 0.168) 0.238 4.883 ( -7.960 0.000 -7.960) 11.258 5.521 ( 2.342 0.000 2.342) 3.312 5.698 ( 4.277 -0.000 4.277) 6.049 5.894 ( 4.532 0.000 4.532) 6.409 6.207 ( -4.206 -0.000 -4.206) 5.949 6.218 ( -1.907 0.000 -1.907) 2.696 6.471 ( -0.063 0.000 -0.063) 0.089 6.586 ( 2.070 -0.000 2.070) 2.928 6.632 ( 2.423 0.000 2.423) 3.426 6.995 ( 6.902 -0.000 6.902) 9.761 7.129 ( 9.845 0.000 9.845) 13.924 7.539 ( 1.897 0.000 1.897) 2.683 7.569 ( 3.330 0.000 3.330) 4.709 7.601 ( 4.817 -0.000 4.817) 6.812 7.775 ( -3.971 0.000 -3.971) 5.616 7.837 ( -2.318 0.000 -2.318) 3.278 7.919 ( -1.733 0.000 -1.733) 2.451 8.802 ( -0.568 0.000 -0.568) 0.803 8.825 ( -0.058 0.000 -0.058) 0.082 8.883 ( -2.569 0.000 -2.569) 3.633 8.900 ( -2.332 0.000 -2.332) 3.298 9.380 ( 4.110 0.000 4.110) 5.812 9.786 ( -2.114 0.000 -2.114) 2.989 10.474 ( -1.407 0.000 -1.407) 1.989 10.547 ( -1.379 0.000 -1.379) 1.951 ======================= Grid point 100 (25/29) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( -0.000 -2.071 13.373) 13.533 1.428 ( -0.000 6.208 4.307) 7.556 1.542 ( -0.000 0.168 2.937) 2.942 1.632 ( -0.000 4.800 4.974) 6.913 1.778 ( -0.000 -6.372 7.081) 9.526 2.057 ( 0.000 -7.103 -3.804) 8.058 2.143 ( -0.000 -5.039 7.203) 8.791 2.192 ( -0.000 -2.059 5.188) 5.582 2.318 ( -0.000 -0.976 3.769) 3.893 2.368 ( 0.000 0.120 -0.725) 0.735 2.905 ( -0.000 16.523 18.192) 24.576 2.997 ( -0.000 -1.435 9.165) 9.277 3.238 ( -0.000 4.453 9.734) 10.704 3.419 ( -0.000 12.853 4.879) 13.748 4.123 ( 0.000 -11.527 -17.098) 20.621 4.217 ( 0.000 -4.701 -17.265) 17.894 4.407 ( 0.000 -2.468 -5.882) 6.379 4.782 ( 0.000 1.130 -15.570) 15.611 5.481 ( -0.000 8.989 1.971) 9.203 5.560 ( -0.000 3.987 -0.910) 4.090 5.980 ( -0.000 -4.841 10.683) 11.728 6.077 ( -0.000 1.535 13.901) 13.985 6.438 ( 0.000 -9.780 -7.919) 12.584 6.544 ( 0.000 -2.110 -3.263) 3.886 6.588 ( -0.000 -0.704 5.615) 5.659 6.644 ( -0.000 0.817 2.576) 2.702 6.903 ( -0.000 7.106 17.252) 18.659 7.300 ( -0.000 -0.651 11.392) 11.411 7.561 ( -0.000 -2.242 4.496) 5.024 7.617 ( -0.000 -0.831 10.949) 10.981 7.687 ( -0.000 0.700 2.866) 2.951 7.737 ( 0.000 -2.241 -7.109) 7.454 7.827 ( 0.000 2.015 -4.220) 4.677 7.873 ( 0.000 -1.282 -1.196) 1.753 8.770 ( 0.000 1.063 -1.246) 1.638 8.802 ( -0.000 2.887 -1.257) 3.149 8.879 ( 0.000 -1.962 -4.280) 4.708 8.886 ( 0.000 -1.330 -3.364) 3.618 9.383 ( -0.000 2.636 8.901) 9.283 9.716 ( 0.000 2.730 -4.184) 4.996 10.459 ( 0.000 -0.239 -0.446) 0.506 10.537 ( 0.000 -0.079 -2.949) 2.950 ======================= Grid point 101 (26/29) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( 11.708 3.221 2.724) 12.445 1.533 ( -0.845 -3.665 10.614) 11.261 1.640 ( -4.562 4.185 2.427) 6.650 1.702 ( 0.643 0.951 -0.287) 1.183 1.737 ( 5.939 -3.759 4.276) 8.227 1.962 ( -4.073 -4.608 -3.393) 7.024 2.114 ( 7.716 -3.008 5.737) 10.074 2.259 ( -2.280 -0.171 3.771) 4.410 2.298 ( 2.129 -2.265 -3.791) 4.903 2.341 ( -1.005 -1.202 -0.657) 1.699 3.057 ( 8.779 1.754 12.776) 15.600 3.242 ( -2.193 8.085 0.317) 8.383 3.442 ( -11.495 5.772 7.671) 14.976 3.611 ( -3.958 3.364 -0.758) 5.249 3.783 ( 7.060 -7.734 -4.943) 11.580 3.977 ( -1.262 -3.491 -14.368) 14.840 4.369 ( 2.325 -0.623 2.702) 3.618 4.668 ( -6.911 2.009 -11.230) 13.339 5.541 ( 4.585 6.019 0.617) 7.591 5.696 ( -8.141 5.108 1.095) 9.673 6.010 ( 3.385 -3.171 8.304) 9.512 6.207 ( 0.822 -10.343 -2.523) 10.678 6.239 ( 1.553 -0.221 3.328) 3.679 6.452 ( 2.175 0.672 -5.669) 6.109 6.635 ( 0.531 -0.461 2.834) 2.920 6.665 ( 0.730 0.514 0.861) 1.240 7.152 ( 2.012 1.932 14.395) 14.662 7.363 ( 7.975 -2.627 8.140) 11.694 7.517 ( -3.164 -0.450 -7.530) 8.180 7.620 ( 1.396 -1.233 -2.513) 3.128 7.714 ( 1.397 -1.850 4.079) 4.691 7.741 ( 0.079 0.588 5.305) 5.338 7.793 ( 0.951 -0.226 -1.812) 2.058 7.867 ( -2.044 0.543 -2.688) 3.420 8.779 ( -1.282 0.852 -0.223) 1.556 8.810 ( -0.323 0.472 -2.883) 2.939 8.833 ( -1.238 0.372 -0.342) 1.337 8.853 ( -1.002 -0.208 -2.313) 2.529 9.484 ( 3.668 0.742 6.409) 7.421 9.706 ( -3.520 1.806 -4.239) 5.798 10.458 ( 0.120 -0.058 0.057) 0.145 10.510 ( -1.241 0.178 -2.067) 2.418 ======================= Grid point 102 (27/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 16.152 2.734 0.000) 16.382 1.567 ( 1.455 -4.245 -0.000) 4.488 1.598 ( 4.895 -3.807 0.000) 6.201 1.696 ( 2.071 -0.072 0.000) 2.073 1.732 ( 2.090 -2.324 -0.000) 3.126 1.958 ( -3.490 -0.064 -0.000) 3.491 2.048 ( 6.857 1.821 0.000) 7.095 2.202 ( 3.165 -2.434 0.000) 3.993 2.316 ( 2.236 -0.976 0.000) 2.439 2.329 ( -2.680 2.843 0.000) 3.907 3.035 ( 11.034 -3.857 0.000) 11.689 3.251 ( 1.291 1.624 0.000) 2.074 3.319 ( 13.472 -16.065 -0.000) 20.966 3.683 ( 2.785 -9.140 -0.000) 9.555 3.815 ( -13.779 13.770 -0.000) 19.480 4.055 ( -14.989 10.047 -0.000) 18.045 4.358 ( 0.309 0.699 0.000) 0.765 4.761 ( -12.140 3.365 -0.000) 12.598 5.560 ( 3.640 4.424 0.000) 5.729 5.733 ( -1.625 -10.568 -0.000) 10.692 6.006 ( 2.884 -8.471 -0.000) 8.949 6.066 ( 9.575 4.888 0.000) 10.751 6.233 ( -3.047 3.297 0.000) 4.489 6.457 ( 0.711 4.872 0.000) 4.923 6.613 ( 3.029 -1.639 0.000) 3.444 6.664 ( 1.194 -0.585 0.000) 1.329 7.097 ( 9.303 -9.681 -0.000) 13.426 7.291 ( 10.887 -0.101 0.000) 10.887 7.539 ( -1.616 0.408 -0.000) 1.667 7.604 ( -1.020 4.160 0.000) 4.283 7.633 ( 8.962 -2.522 0.000) 9.310 7.763 ( -1.952 -2.285 -0.000) 3.005 7.844 ( -2.014 1.225 -0.000) 2.358 7.850 ( -1.773 0.569 -0.000) 1.863 8.795 ( -1.637 -0.748 -0.000) 1.800 8.825 ( -1.721 1.677 -0.000) 2.403 8.852 ( -2.611 -0.231 -0.000) 2.621 8.858 ( -1.393 1.033 -0.000) 1.734 9.441 ( 6.876 -2.147 0.000) 7.204 9.751 ( -4.624 0.325 -0.000) 4.635 10.453 ( 0.048 0.210 0.000) 0.215 10.530 ( -2.560 0.625 -0.000) 2.635 ======================= Grid point 109 (28/29) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( 0.000 5.358 -0.001) 5.358 1.473 ( 0.000 5.358 0.001) 5.358 1.652 ( 0.000 0.285 -3.805) 3.815 1.652 ( -0.000 0.285 3.805) 3.815 1.937 ( 0.000 -7.345 -5.890) 9.414 1.937 ( 0.000 -7.345 5.890) 9.414 2.299 ( 0.000 -3.514 -2.263) 4.180 2.299 ( 0.000 -3.514 2.263) 4.180 2.310 ( 0.000 -2.704 -3.458) 4.390 2.310 ( 0.000 -2.704 3.458) 4.390 3.130 ( 0.000 8.286 -0.104) 8.287 3.130 ( 0.000 8.286 0.104) 8.287 3.456 ( 0.000 3.855 -5.410) 6.643 3.456 ( 0.000 3.855 5.410) 6.643 3.907 ( 0.000 -6.440 -4.357) 7.775 3.907 ( 0.000 -6.440 4.357) 7.775 4.459 ( 0.000 1.969 -10.040) 10.231 4.459 ( 0.000 1.969 10.040) 10.231 5.526 ( 0.000 7.076 -1.268) 7.189 5.526 ( 0.000 7.076 1.268) 7.189 6.215 ( 0.000 -6.835 -8.662) 11.034 6.215 ( -0.000 -6.835 8.662) 11.034 6.374 ( 0.000 -1.536 -9.024) 9.154 6.374 ( -0.000 -1.536 9.024) 9.154 6.666 ( 0.000 -0.308 -0.959) 1.007 6.666 ( -0.000 -0.308 0.959) 1.007 7.333 ( 0.000 1.359 -17.310) 17.363 7.333 ( -0.000 1.359 17.310) 17.363 7.552 ( 0.000 -1.775 -9.863) 10.021 7.552 ( 0.000 -1.775 9.863) 10.021 7.780 ( 0.000 -0.378 -1.148) 1.209 7.780 ( 0.000 -0.378 1.148) 1.209 7.821 ( 0.000 -1.323 -0.339) 1.366 7.821 ( 0.000 -1.323 0.339) 1.366 8.768 ( 0.000 0.977 -1.468) 1.764 8.768 ( -0.000 0.977 1.468) 1.764 8.828 ( 0.000 0.136 -0.842) 0.852 8.828 ( -0.000 0.136 0.842) 0.852 9.581 ( 0.000 2.042 -7.402) 7.679 9.581 ( 0.000 2.042 7.402) 7.679 10.475 ( 0.000 -0.008 -1.883) 1.883 10.475 ( 0.000 -0.008 1.883) 1.883 ======================= Grid point 180 (29/29) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 0.000 -0.000 -6.855) 6.855 1.597 ( 0.000 0.000 6.855) 6.855 1.616 ( 0.000 0.000 -2.492) 2.492 1.616 ( 0.000 -0.000 2.492) 2.492 1.826 ( 0.000 -0.000 -6.678) 6.678 1.826 ( 0.000 -0.000 6.678) 6.678 2.254 ( 0.000 0.000 -6.503) 6.503 2.254 ( 0.000 -0.000 6.503) 6.503 2.272 ( 0.000 0.000 -1.670) 1.670 2.272 ( 0.000 -0.000 1.670) 1.670 3.260 ( 0.000 0.000 -4.110) 4.110 3.260 ( 0.000 0.000 4.110) 4.110 3.500 ( 0.000 0.000 -6.288) 6.288 3.500 ( 0.000 -0.000 6.288) 6.288 3.812 ( 0.000 -0.000 -4.924) 4.924 3.812 ( 0.000 -0.000 4.924) 4.924 4.485 ( 0.000 -0.000 -9.700) 9.700 4.485 ( 0.000 0.000 9.700) 9.700 5.661 ( 0.000 -0.000 -4.161) 4.161 5.661 ( 0.000 -0.000 4.161) 4.161 6.060 ( 0.000 0.000 -2.535) 2.535 6.060 ( 0.000 -0.000 2.535) 2.535 6.377 ( 0.000 -0.000 -7.022) 7.022 6.377 ( 0.000 -0.000 7.022) 7.022 6.664 ( 0.000 0.000 -1.173) 1.173 6.664 ( 0.000 -0.000 1.173) 1.173 7.346 ( 0.000 0.000 -10.525) 10.525 7.346 ( 0.000 -0.000 10.525) 10.525 7.526 ( 0.000 -0.000 -8.125) 8.125 7.526 ( 0.000 -0.000 8.125) 8.125 7.771 ( 0.000 -0.000 -2.460) 2.460 7.771 ( 0.000 -0.000 2.460) 2.460 7.809 ( 0.000 -0.000 -3.492) 3.492 7.809 ( 0.000 -0.000 3.492) 3.492 8.779 ( 0.000 -0.000 -0.919) 0.919 8.779 ( 0.000 -0.000 0.919) 0.919 8.832 ( 0.000 -0.000 -0.448) 0.448 8.832 ( 0.000 0.000 0.448) 0.448 9.610 ( 0.000 -0.000 -6.878) 6.878 9.610 ( 0.000 -0.000 6.878) 6.878 10.475 ( 0.000 -0.000 -1.774) 1.774 10.475 ( 0.000 -0.000 1.774) 1.774 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/21504 10.0 487.041 487.041 487.041 0.000 -0.000 -0.000 3/21504 20.0 178.545 178.545 178.545 0.000 0.000 -0.000 3/21504 30.0 93.060 93.060 93.060 0.000 0.000 -0.000 3/21504 40.0 58.766 58.766 58.766 0.000 0.000 -0.000 3/21504 50.0 41.251 41.251 41.251 0.000 0.000 -0.000 3/21504 60.0 30.971 30.971 30.971 0.000 0.000 -0.000 3/21504 70.0 24.403 24.403 24.403 0.000 0.000 -0.000 3/21504 80.0 19.950 19.950 19.950 0.000 0.000 -0.000 3/21504 90.0 16.786 16.786 16.786 0.000 0.000 -0.000 3/21504 100.0 14.452 14.452 14.452 0.000 0.000 -0.000 3/21504 110.0 12.673 12.673 12.673 0.000 0.000 -0.000 3/21504 120.0 11.279 11.279 11.279 0.000 0.000 -0.000 3/21504 130.0 10.162 10.162 10.162 0.000 0.000 -0.000 3/21504 140.0 9.248 9.248 9.248 0.000 0.000 -0.000 3/21504 150.0 8.487 8.487 8.487 0.000 0.000 -0.000 3/21504 160.0 7.844 7.844 7.844 0.000 0.000 -0.000 3/21504 170.0 7.294 7.294 7.294 0.000 0.000 -0.000 3/21504 180.0 6.818 6.818 6.818 0.000 0.000 -0.000 3/21504 190.0 6.402 6.402 6.402 0.000 0.000 -0.000 3/21504 200.0 6.036 6.036 6.036 0.000 0.000 -0.000 3/21504 210.0 5.710 5.710 5.710 0.000 0.000 -0.000 3/21504 220.0 5.419 5.419 5.419 0.000 0.000 -0.000 3/21504 230.0 5.156 5.156 5.156 0.000 0.000 -0.000 3/21504 240.0 4.919 4.919 4.919 0.000 0.000 -0.000 3/21504 250.0 4.703 4.703 4.703 0.000 0.000 -0.000 3/21504 260.0 4.506 4.506 4.506 0.000 0.000 -0.000 3/21504 270.0 4.325 4.325 4.325 0.000 0.000 -0.000 3/21504 280.0 4.159 4.159 4.159 0.000 0.000 -0.000 3/21504 290.0 4.005 4.005 4.005 0.000 0.000 -0.000 3/21504 300.0 3.862 3.862 3.862 0.000 0.000 -0.000 3/21504 310.0 3.730 3.730 3.730 0.000 0.000 -0.000 3/21504 320.0 3.606 3.606 3.606 0.000 0.000 -0.000 3/21504 330.0 3.491 3.491 3.491 0.000 0.000 -0.000 3/21504 340.0 3.383 3.383 3.383 0.000 0.000 -0.000 3/21504 350.0 3.281 3.281 3.281 0.000 0.000 -0.000 3/21504 360.0 3.186 3.186 3.186 0.000 0.000 -0.000 3/21504 370.0 3.096 3.096 3.096 0.000 0.000 -0.000 3/21504 380.0 3.011 3.011 3.011 0.000 0.000 -0.000 3/21504 390.0 2.931 2.931 2.931 0.000 0.000 -0.000 3/21504 400.0 2.855 2.855 2.855 0.000 0.000 -0.000 3/21504 410.0 2.782 2.782 2.782 0.000 0.000 -0.000 3/21504 420.0 2.714 2.714 2.714 0.000 0.000 -0.000 3/21504 430.0 2.649 2.649 2.649 0.000 0.000 -0.000 3/21504 440.0 2.586 2.586 2.586 0.000 0.000 -0.000 3/21504 450.0 2.527 2.527 2.527 0.000 0.000 -0.000 3/21504 460.0 2.471 2.471 2.471 0.000 0.000 -0.000 3/21504 470.0 2.417 2.417 2.417 0.000 0.000 -0.000 3/21504 480.0 2.365 2.365 2.365 0.000 0.000 -0.000 3/21504 490.0 2.316 2.316 2.316 0.000 0.000 -0.000 3/21504 500.0 2.268 2.268 2.268 0.000 0.000 -0.000 3/21504 510.0 2.223 2.223 2.223 0.000 0.000 -0.000 3/21504 520.0 2.179 2.179 2.179 0.000 0.000 -0.000 3/21504 530.0 2.137 2.137 2.137 0.000 0.000 -0.000 3/21504 540.0 2.097 2.097 2.097 0.000 0.000 -0.000 3/21504 550.0 2.058 2.058 2.058 0.000 0.000 -0.000 3/21504 560.0 2.020 2.020 2.020 0.000 0.000 -0.000 3/21504 570.0 1.984 1.984 1.984 0.000 0.000 -0.000 3/21504 580.0 1.949 1.949 1.949 0.000 0.000 -0.000 3/21504 590.0 1.916 1.916 1.916 0.000 0.000 -0.000 3/21504 600.0 1.883 1.883 1.883 0.000 0.000 -0.000 3/21504 610.0 1.852 1.852 1.852 0.000 0.000 -0.000 3/21504 620.0 1.822 1.822 1.822 0.000 0.000 -0.000 3/21504 630.0 1.792 1.792 1.792 0.000 0.000 -0.000 3/21504 640.0 1.764 1.764 1.764 0.000 0.000 -0.000 3/21504 650.0 1.736 1.736 1.736 0.000 0.000 -0.000 3/21504 660.0 1.710 1.710 1.710 0.000 0.000 -0.000 3/21504 670.0 1.684 1.684 1.684 0.000 0.000 -0.000 3/21504 680.0 1.659 1.659 1.659 0.000 0.000 -0.000 3/21504 690.0 1.634 1.634 1.634 0.000 0.000 -0.000 3/21504 700.0 1.611 1.611 1.611 0.000 0.000 -0.000 3/21504 710.0 1.588 1.588 1.588 0.000 0.000 -0.000 3/21504 720.0 1.566 1.566 1.566 0.000 0.000 -0.000 3/21504 730.0 1.544 1.544 1.544 0.000 0.000 -0.000 3/21504 740.0 1.523 1.523 1.523 0.000 0.000 -0.000 3/21504 750.0 1.502 1.502 1.502 0.000 0.000 -0.000 3/21504 760.0 1.482 1.482 1.482 0.000 0.000 -0.000 3/21504 770.0 1.463 1.463 1.463 0.000 0.000 -0.000 3/21504 780.0 1.444 1.444 1.444 0.000 0.000 -0.000 3/21504 790.0 1.425 1.425 1.425 0.000 0.000 -0.000 3/21504 800.0 1.407 1.407 1.407 0.000 0.000 -0.000 3/21504 810.0 1.390 1.390 1.390 0.000 0.000 -0.000 3/21504 820.0 1.373 1.373 1.373 0.000 0.000 -0.000 3/21504 830.0 1.356 1.356 1.356 0.000 0.000 -0.000 3/21504 840.0 1.340 1.340 1.340 0.000 0.000 -0.000 3/21504 850.0 1.324 1.324 1.324 0.000 0.000 -0.000 3/21504 860.0 1.309 1.309 1.309 0.000 0.000 -0.000 3/21504 870.0 1.293 1.293 1.293 0.000 0.000 -0.000 3/21504 880.0 1.279 1.279 1.279 0.000 0.000 -0.000 3/21504 890.0 1.264 1.264 1.264 0.000 0.000 -0.000 3/21504 900.0 1.250 1.250 1.250 0.000 0.000 -0.000 3/21504 910.0 1.236 1.236 1.236 0.000 0.000 -0.000 3/21504 920.0 1.223 1.223 1.223 0.000 0.000 -0.000 3/21504 930.0 1.209 1.209 1.209 0.000 0.000 -0.000 3/21504 940.0 1.196 1.196 1.196 0.000 0.000 -0.000 3/21504 950.0 1.184 1.184 1.184 0.000 0.000 -0.000 3/21504 960.0 1.171 1.171 1.171 0.000 0.000 -0.000 3/21504 970.0 1.159 1.159 1.159 0.000 0.000 -0.000 3/21504 980.0 1.147 1.147 1.147 0.000 0.000 -0.000 3/21504 990.0 1.136 1.136 1.136 0.000 0.000 -0.000 3/21504 1000.0 1.124 1.124 1.124 0.000 0.000 -0.000 3/21504 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 14:37:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|