----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:08:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.682562255000000 5.682562255000000 b 5.682562255000000 0.000000000000000 5.682562255000000 c 5.682562255000000 5.682562255000000 0.000000000000000 Atomic positions (fractional): *1 Se 0.88411409953175 0.88411409953175 0.34765770140476 78.960 2 Se 0.90234229859524 0.36588590046825 0.36588590046825 78.960 3 Se 0.36588590046825 0.36588590046825 0.36588590046825 78.960 4 Se 0.36588590046825 0.90234229859524 0.36588590046825 78.960 5 Se 0.88411409953175 0.88411409953175 0.88411409953175 78.960 6 Se 0.88411409953175 0.34765770140476 0.88411409953175 78.960 7 Se 0.36588590046825 0.36588590046825 0.90234229859524 78.960 8 Se 0.34765770140476 0.88411409953175 0.88411409953175 78.960 *9 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 10 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 *11 In 0.62500000000000 0.12500000000000 0.12500000000000 114.818 12 In 0.12500000000000 0.12500000000000 0.62500000000000 114.818 13 In 0.12500000000000 0.62500000000000 0.12500000000000 114.818 14 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.365124509999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.365124509999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.365124509999999 Atomic positions (fractional): *1 Se 0.11588590046825 0.11588590046825 0.88411409953175 78.960 > 1 2 Se 0.86588590046825 0.13411409953175 0.63411409953175 78.960 > 2 3 Se 0.36588590046825 0.86588590046825 0.86588590046825 78.960 > 3 4 Se 0.13411409953175 0.86588590046825 0.63411409953175 78.960 > 4 5 Se 0.38411409953175 0.38411409953175 0.88411409953175 78.960 > 5 6 Se 0.11588590046825 0.38411409953175 0.61588590046825 78.960 > 6 7 Se 0.63411409953175 0.13411409953175 0.86588590046825 78.960 > 7 8 Se 0.38411409953175 0.11588590046825 0.61588590046825 78.960 > 8 9 Se 0.11588590046825 0.61588590046825 0.38411409953175 78.960 > 1 10 Se 0.86588590046825 0.63411409953175 0.13411409953175 78.960 > 2 11 Se 0.36588590046825 0.36588590046825 0.36588590046825 78.960 > 3 12 Se 0.13411409953175 0.36588590046825 0.13411409953175 78.960 > 4 13 Se 0.38411409953175 0.88411409953175 0.38411409953175 78.960 > 5 14 Se 0.11588590046825 0.88411409953175 0.11588590046825 78.960 > 6 15 Se 0.63411409953175 0.63411409953175 0.36588590046825 78.960 > 7 16 Se 0.38411409953175 0.61588590046825 0.11588590046825 78.960 > 8 17 Se 0.61588590046825 0.11588590046825 0.38411409953175 78.960 > 1 18 Se 0.36588590046825 0.13411409953175 0.13411409953175 78.960 > 2 19 Se 0.86588590046825 0.86588590046825 0.36588590046825 78.960 > 3 20 Se 0.63411409953175 0.86588590046825 0.13411409953175 78.960 > 4 21 Se 0.88411409953175 0.38411409953175 0.38411409953175 78.960 > 5 22 Se 0.61588590046825 0.38411409953175 0.11588590046825 78.960 > 6 23 Se 0.13411409953175 0.13411409953175 0.36588590046825 78.960 > 7 24 Se 0.88411409953175 0.11588590046825 0.11588590046825 78.960 > 8 25 Se 0.61588590046825 0.61588590046825 0.88411409953175 78.960 > 1 26 Se 0.36588590046825 0.63411409953175 0.63411409953175 78.960 > 2 27 Se 0.86588590046825 0.36588590046825 0.86588590046825 78.960 > 3 28 Se 0.63411409953175 0.36588590046825 0.63411409953175 78.960 > 4 29 Se 0.88411409953175 0.88411409953175 0.88411409953175 78.960 > 5 30 Se 0.61588590046825 0.88411409953175 0.61588590046825 78.960 > 6 31 Se 0.13411409953175 0.63411409953175 0.86588590046825 78.960 > 7 32 Se 0.88411409953175 0.61588590046825 0.61588590046825 78.960 > 8 *33 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 9 34 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 10 35 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 9 36 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 10 37 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 9 38 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 10 39 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 9 40 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 10 *41 In 0.12500000000000 0.87500000000000 0.87500000000000 114.818 > 11 42 In 0.37500000000000 0.87500000000000 0.62500000000000 114.818 > 12 43 In 0.37500000000000 0.62500000000000 0.87500000000000 114.818 > 13 44 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 > 14 45 In 0.12500000000000 0.37500000000000 0.37500000000000 114.818 > 11 46 In 0.37500000000000 0.37500000000000 0.12500000000000 114.818 > 12 47 In 0.37500000000000 0.12500000000000 0.37500000000000 114.818 > 13 48 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 > 14 49 In 0.62500000000000 0.87500000000000 0.37500000000000 114.818 > 11 50 In 0.87500000000000 0.87500000000000 0.12500000000000 114.818 > 12 51 In 0.87500000000000 0.62500000000000 0.37500000000000 114.818 > 13 52 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 > 14 53 In 0.62500000000000 0.37500000000000 0.87500000000000 114.818 > 11 54 In 0.87500000000000 0.37500000000000 0.62500000000000 114.818 > 12 55 In 0.87500000000000 0.12500000000000 0.87500000000000 114.818 > 13 56 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.365124509999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.365124509999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.365124509999999 Atomic positions (fractional): *1 Se 0.11588590046825 0.11588590046825 0.88411409953175 78.960 > 1 2 Se 0.86588590046825 0.13411409953175 0.63411409953175 78.960 > 2 3 Se 0.36588590046825 0.86588590046825 0.86588590046825 78.960 > 3 4 Se 0.13411409953175 0.86588590046825 0.63411409953175 78.960 > 4 5 Se 0.38411409953175 0.38411409953175 0.88411409953175 78.960 > 5 6 Se 0.11588590046825 0.38411409953175 0.61588590046825 78.960 > 6 7 Se 0.63411409953175 0.13411409953175 0.86588590046825 78.960 > 7 8 Se 0.38411409953175 0.11588590046825 0.61588590046825 78.960 > 8 9 Se 0.11588590046825 0.61588590046825 0.38411409953175 78.960 > 1 10 Se 0.86588590046825 0.63411409953175 0.13411409953175 78.960 > 2 11 Se 0.36588590046825 0.36588590046825 0.36588590046825 78.960 > 3 12 Se 0.13411409953175 0.36588590046825 0.13411409953175 78.960 > 4 13 Se 0.38411409953175 0.88411409953175 0.38411409953175 78.960 > 5 14 Se 0.11588590046825 0.88411409953175 0.11588590046825 78.960 > 6 15 Se 0.63411409953175 0.63411409953175 0.36588590046825 78.960 > 7 16 Se 0.38411409953175 0.61588590046825 0.11588590046825 78.960 > 8 17 Se 0.61588590046825 0.11588590046825 0.38411409953175 78.960 > 1 18 Se 0.36588590046825 0.13411409953175 0.13411409953175 78.960 > 2 19 Se 0.86588590046825 0.86588590046825 0.36588590046825 78.960 > 3 20 Se 0.63411409953175 0.86588590046825 0.13411409953175 78.960 > 4 21 Se 0.88411409953175 0.38411409953175 0.38411409953175 78.960 > 5 22 Se 0.61588590046825 0.38411409953175 0.11588590046825 78.960 > 6 23 Se 0.13411409953175 0.13411409953175 0.36588590046825 78.960 > 7 24 Se 0.88411409953175 0.11588590046825 0.11588590046825 78.960 > 8 25 Se 0.61588590046825 0.61588590046825 0.88411409953175 78.960 > 1 26 Se 0.36588590046825 0.63411409953175 0.63411409953175 78.960 > 2 27 Se 0.86588590046825 0.36588590046825 0.86588590046825 78.960 > 3 28 Se 0.63411409953175 0.36588590046825 0.63411409953175 78.960 > 4 29 Se 0.88411409953175 0.88411409953175 0.88411409953175 78.960 > 5 30 Se 0.61588590046825 0.88411409953175 0.61588590046825 78.960 > 6 31 Se 0.13411409953175 0.63411409953175 0.86588590046825 78.960 > 7 32 Se 0.88411409953175 0.61588590046825 0.61588590046825 78.960 > 8 *33 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 9 34 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 10 35 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 9 36 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 10 37 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 9 38 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 10 39 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 9 40 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 10 *41 In 0.12500000000000 0.87500000000000 0.87500000000000 114.818 > 11 42 In 0.37500000000000 0.87500000000000 0.62500000000000 114.818 > 12 43 In 0.37500000000000 0.62500000000000 0.87500000000000 114.818 > 13 44 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 > 14 45 In 0.12500000000000 0.37500000000000 0.37500000000000 114.818 > 11 46 In 0.37500000000000 0.37500000000000 0.12500000000000 114.818 > 12 47 In 0.37500000000000 0.12500000000000 0.37500000000000 114.818 > 13 48 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 > 14 49 In 0.62500000000000 0.87500000000000 0.37500000000000 114.818 > 11 50 In 0.87500000000000 0.87500000000000 0.12500000000000 114.818 > 12 51 In 0.87500000000000 0.62500000000000 0.37500000000000 114.818 > 13 52 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 > 14 53 In 0.62500000000000 0.37500000000000 0.87500000000000 114.818 > 11 54 In 0.87500000000000 0.37500000000000 0.62500000000000 114.818 > 12 55 In 0.87500000000000 0.12500000000000 0.87500000000000 114.818 > 13 56 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 16.0897312 0.0000000 0.0000000 0.0000000 16.0897312 0.0000000 0.0000000 0.0000000 16.0897312 -------------------------- Born effective charges -------------------------- 1 Se -2.4829155 -0.3660451 0.3660451 -0.3660451 -2.4829155 0.3660451 0.3660451 0.3660451 -2.4829155 2 Se -2.4829155 0.3660451 0.3660451 0.3660451 -2.4829155 -0.3660451 0.3660451 -0.3660451 -2.4829155 3 Se -2.4829155 -0.3660451 -0.3660451 -0.3660451 -2.4829155 -0.3660451 -0.3660451 -0.3660451 -2.4829155 4 Se -2.4829155 0.3660451 -0.3660451 0.3660451 -2.4829155 0.3660451 -0.3660451 0.3660451 -2.4829155 5 Se -2.4829155 -0.3660451 -0.3660451 -0.3660451 -2.4829155 -0.3660451 -0.3660451 -0.3660451 -2.4829155 6 Se -2.4829155 0.3660451 -0.3660451 0.3660451 -2.4829155 0.3660451 -0.3660451 0.3660451 -2.4829155 7 Se -2.4829155 -0.3660451 0.3660451 -0.3660451 -2.4829155 0.3660451 0.3660451 0.3660451 -2.4829155 8 Se -2.4829155 0.3660451 0.3660451 0.3660451 -2.4829155 -0.3660451 0.3660451 -0.3660451 -2.4829155 9 Cd 2.8143135 0.0000000 0.0000000 0.0000000 2.8143135 0.0000000 0.0000000 0.0000000 2.8143135 10 Cd 2.8143135 0.0000000 0.0000000 0.0000000 2.8143135 0.0000000 0.0000000 0.0000000 2.8143135 11 In 3.5586743 -0.5108930 -0.5108930 -0.5108930 3.5586743 0.5108930 -0.5108930 0.5108930 3.5586743 12 In 3.5586743 0.5108930 -0.5108930 0.5108930 3.5586743 -0.5108930 -0.5108930 -0.5108930 3.5586743 13 In 3.5586743 -0.5108930 0.5108930 -0.5108930 3.5586743 -0.5108930 0.5108930 -0.5108930 3.5586743 14 In 3.5586743 0.5108930 0.5108930 0.5108930 3.5586743 0.5108930 0.5108930 0.5108930 3.5586743 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.018 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.019 --------------------------------- 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 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:08:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:08:51]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.682562255000000 5.682562255000000 b 5.682562255000000 0.000000000000000 5.682562255000000 c 5.682562255000000 5.682562255000000 0.000000000000000 Atomic positions (fractional): 1 Se 0.88411409953175 0.88411409953175 0.34765770140476 78.960 2 Se 0.90234229859524 0.36588590046825 0.36588590046825 78.960 3 Se 0.36588590046825 0.36588590046825 0.36588590046825 78.960 4 Se 0.36588590046825 0.90234229859524 0.36588590046825 78.960 5 Se 0.88411409953175 0.88411409953175 0.88411409953175 78.960 6 Se 0.88411409953175 0.34765770140476 0.88411409953175 78.960 7 Se 0.36588590046825 0.36588590046825 0.90234229859524 78.960 8 Se 0.34765770140476 0.88411409953175 0.88411409953175 78.960 9 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 10 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 11 In 0.62500000000000 0.12500000000000 0.12500000000000 114.818 12 In 0.12500000000000 0.12500000000000 0.62500000000000 114.818 13 In 0.12500000000000 0.62500000000000 0.12500000000000 114.818 14 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.365124509999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.365124509999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.365124509999999 Atomic positions (fractional): 1 Se 0.11588590046825 0.11588590046825 0.88411409953175 78.960 > 1 2 Se 0.86588590046825 0.13411409953175 0.63411409953175 78.960 > 2 3 Se 0.36588590046825 0.86588590046825 0.86588590046825 78.960 > 3 4 Se 0.13411409953175 0.86588590046825 0.63411409953175 78.960 > 4 5 Se 0.38411409953175 0.38411409953175 0.88411409953175 78.960 > 5 6 Se 0.11588590046825 0.38411409953175 0.61588590046825 78.960 > 6 7 Se 0.63411409953175 0.13411409953175 0.86588590046825 78.960 > 7 8 Se 0.38411409953175 0.11588590046825 0.61588590046825 78.960 > 8 9 Se 0.11588590046825 0.61588590046825 0.38411409953175 78.960 > 1 10 Se 0.86588590046825 0.63411409953175 0.13411409953175 78.960 > 2 11 Se 0.36588590046825 0.36588590046825 0.36588590046825 78.960 > 3 12 Se 0.13411409953175 0.36588590046825 0.13411409953175 78.960 > 4 13 Se 0.38411409953175 0.88411409953175 0.38411409953175 78.960 > 5 14 Se 0.11588590046825 0.88411409953175 0.11588590046825 78.960 > 6 15 Se 0.63411409953175 0.63411409953175 0.36588590046825 78.960 > 7 16 Se 0.38411409953175 0.61588590046825 0.11588590046825 78.960 > 8 17 Se 0.61588590046825 0.11588590046825 0.38411409953175 78.960 > 1 18 Se 0.36588590046825 0.13411409953175 0.13411409953175 78.960 > 2 19 Se 0.86588590046825 0.86588590046825 0.36588590046825 78.960 > 3 20 Se 0.63411409953175 0.86588590046825 0.13411409953175 78.960 > 4 21 Se 0.88411409953175 0.38411409953175 0.38411409953175 78.960 > 5 22 Se 0.61588590046825 0.38411409953175 0.11588590046825 78.960 > 6 23 Se 0.13411409953175 0.13411409953175 0.36588590046825 78.960 > 7 24 Se 0.88411409953175 0.11588590046825 0.11588590046825 78.960 > 8 25 Se 0.61588590046825 0.61588590046825 0.88411409953175 78.960 > 1 26 Se 0.36588590046825 0.63411409953175 0.63411409953175 78.960 > 2 27 Se 0.86588590046825 0.36588590046825 0.86588590046825 78.960 > 3 28 Se 0.63411409953175 0.36588590046825 0.63411409953175 78.960 > 4 29 Se 0.88411409953175 0.88411409953175 0.88411409953175 78.960 > 5 30 Se 0.61588590046825 0.88411409953175 0.61588590046825 78.960 > 6 31 Se 0.13411409953175 0.63411409953175 0.86588590046825 78.960 > 7 32 Se 0.88411409953175 0.61588590046825 0.61588590046825 78.960 > 8 33 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 33 34 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 34 35 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 33 36 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 34 37 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 33 38 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 34 39 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 33 40 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 34 41 In 0.12500000000000 0.87500000000000 0.87500000000000 114.818 > 41 42 In 0.37500000000000 0.87500000000000 0.62500000000000 114.818 > 42 43 In 0.37500000000000 0.62500000000000 0.87500000000000 114.818 > 43 44 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 > 44 45 In 0.12500000000000 0.37500000000000 0.37500000000000 114.818 > 41 46 In 0.37500000000000 0.37500000000000 0.12500000000000 114.818 > 42 47 In 0.37500000000000 0.12500000000000 0.37500000000000 114.818 > 43 48 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 > 44 49 In 0.62500000000000 0.87500000000000 0.37500000000000 114.818 > 41 50 In 0.87500000000000 0.87500000000000 0.12500000000000 114.818 > 42 51 In 0.87500000000000 0.62500000000000 0.37500000000000 114.818 > 43 52 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 > 44 53 In 0.62500000000000 0.37500000000000 0.87500000000000 114.818 > 41 54 In 0.87500000000000 0.37500000000000 0.62500000000000 114.818 > 42 55 In 0.87500000000000 0.12500000000000 0.87500000000000 114.818 > 43 56 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 16.0897312 0.0000000 0.0000000 0.0000000 16.0897312 0.0000000 0.0000000 0.0000000 16.0897312 -------------------------- Born effective charges -------------------------- 1 Se -2.4829155 -0.3660451 0.3660451 -0.3660451 -2.4829155 0.3660451 0.3660451 0.3660451 -2.4829155 2 Se -2.4829155 0.3660451 0.3660451 0.3660451 -2.4829155 -0.3660451 0.3660451 -0.3660451 -2.4829155 3 Se -2.4829155 -0.3660451 -0.3660451 -0.3660451 -2.4829155 -0.3660451 -0.3660451 -0.3660451 -2.4829155 4 Se -2.4829155 0.3660451 -0.3660451 0.3660451 -2.4829155 0.3660451 -0.3660451 0.3660451 -2.4829155 5 Se -2.4829155 -0.3660451 -0.3660451 -0.3660451 -2.4829155 -0.3660451 -0.3660451 -0.3660451 -2.4829155 6 Se -2.4829155 0.3660451 -0.3660451 0.3660451 -2.4829155 0.3660451 -0.3660451 0.3660451 -2.4829155 7 Se -2.4829155 -0.3660451 0.3660451 -0.3660451 -2.4829155 0.3660451 0.3660451 0.3660451 -2.4829155 8 Se -2.4829155 0.3660451 0.3660451 0.3660451 -2.4829155 -0.3660451 0.3660451 -0.3660451 -2.4829155 9 Cd 2.8143135 0.0000000 0.0000000 0.0000000 2.8143135 0.0000000 0.0000000 0.0000000 2.8143135 10 Cd 2.8143135 0.0000000 0.0000000 0.0000000 2.8143135 0.0000000 0.0000000 0.0000000 2.8143135 11 In 3.5586743 -0.5108930 -0.5108930 -0.5108930 3.5586743 0.5108930 -0.5108930 0.5108930 3.5586743 12 In 3.5586743 0.5108930 -0.5108930 0.5108930 3.5586743 -0.5108930 -0.5108930 -0.5108930 3.5586743 13 In 3.5586743 -0.5108930 0.5108930 -0.5108930 3.5586743 -0.5108930 0.5108930 -0.5108930 3.5586743 14 In 3.5586743 0.5108930 0.5108930 0.5108930 3.5586743 0.5108930 0.5108930 0.5108930 3.5586743 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000005 (xzy) -0.00000005 (xzy) -0.00000005 (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 05:08:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:08:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.682562255000000 5.682562255000000 b 5.682562255000000 0.000000000000000 5.682562255000000 c 5.682562255000000 5.682562255000000 0.000000000000000 Atomic positions (fractional): 1 Se 0.88411409953175 0.88411409953175 0.34765770140476 78.960 2 Se 0.90234229859524 0.36588590046825 0.36588590046825 78.960 3 Se 0.36588590046825 0.36588590046825 0.36588590046825 78.960 4 Se 0.36588590046825 0.90234229859524 0.36588590046825 78.960 5 Se 0.88411409953175 0.88411409953175 0.88411409953175 78.960 6 Se 0.88411409953175 0.34765770140476 0.88411409953175 78.960 7 Se 0.36588590046825 0.36588590046825 0.90234229859524 78.960 8 Se 0.34765770140476 0.88411409953175 0.88411409953175 78.960 9 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 10 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 11 In 0.62500000000000 0.12500000000000 0.12500000000000 114.818 12 In 0.12500000000000 0.12500000000000 0.62500000000000 114.818 13 In 0.12500000000000 0.62500000000000 0.12500000000000 114.818 14 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.365124509999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.365124509999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.365124509999999 Atomic positions (fractional): 1 Se 0.11588590046825 0.11588590046825 0.88411409953175 78.960 > 1 2 Se 0.86588590046825 0.13411409953175 0.63411409953175 78.960 > 2 3 Se 0.36588590046825 0.86588590046825 0.86588590046825 78.960 > 3 4 Se 0.13411409953175 0.86588590046825 0.63411409953175 78.960 > 4 5 Se 0.38411409953175 0.38411409953175 0.88411409953175 78.960 > 5 6 Se 0.11588590046825 0.38411409953175 0.61588590046825 78.960 > 6 7 Se 0.63411409953175 0.13411409953175 0.86588590046825 78.960 > 7 8 Se 0.38411409953175 0.11588590046825 0.61588590046825 78.960 > 8 9 Se 0.11588590046825 0.61588590046825 0.38411409953175 78.960 > 1 10 Se 0.86588590046825 0.63411409953175 0.13411409953175 78.960 > 2 11 Se 0.36588590046825 0.36588590046825 0.36588590046825 78.960 > 3 12 Se 0.13411409953175 0.36588590046825 0.13411409953175 78.960 > 4 13 Se 0.38411409953175 0.88411409953175 0.38411409953175 78.960 > 5 14 Se 0.11588590046825 0.88411409953175 0.11588590046825 78.960 > 6 15 Se 0.63411409953175 0.63411409953175 0.36588590046825 78.960 > 7 16 Se 0.38411409953175 0.61588590046825 0.11588590046825 78.960 > 8 17 Se 0.61588590046825 0.11588590046825 0.38411409953175 78.960 > 1 18 Se 0.36588590046825 0.13411409953175 0.13411409953175 78.960 > 2 19 Se 0.86588590046825 0.86588590046825 0.36588590046825 78.960 > 3 20 Se 0.63411409953175 0.86588590046825 0.13411409953175 78.960 > 4 21 Se 0.88411409953175 0.38411409953175 0.38411409953175 78.960 > 5 22 Se 0.61588590046825 0.38411409953175 0.11588590046825 78.960 > 6 23 Se 0.13411409953175 0.13411409953175 0.36588590046825 78.960 > 7 24 Se 0.88411409953175 0.11588590046825 0.11588590046825 78.960 > 8 25 Se 0.61588590046825 0.61588590046825 0.88411409953175 78.960 > 1 26 Se 0.36588590046825 0.63411409953175 0.63411409953175 78.960 > 2 27 Se 0.86588590046825 0.36588590046825 0.86588590046825 78.960 > 3 28 Se 0.63411409953175 0.36588590046825 0.63411409953175 78.960 > 4 29 Se 0.88411409953175 0.88411409953175 0.88411409953175 78.960 > 5 30 Se 0.61588590046825 0.88411409953175 0.61588590046825 78.960 > 6 31 Se 0.13411409953175 0.63411409953175 0.86588590046825 78.960 > 7 32 Se 0.88411409953175 0.61588590046825 0.61588590046825 78.960 > 8 33 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 33 34 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 34 35 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 33 36 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 34 37 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 33 38 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 34 39 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 33 40 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 34 41 In 0.12500000000000 0.87500000000000 0.87500000000000 114.818 > 41 42 In 0.37500000000000 0.87500000000000 0.62500000000000 114.818 > 42 43 In 0.37500000000000 0.62500000000000 0.87500000000000 114.818 > 43 44 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 > 44 45 In 0.12500000000000 0.37500000000000 0.37500000000000 114.818 > 41 46 In 0.37500000000000 0.37500000000000 0.12500000000000 114.818 > 42 47 In 0.37500000000000 0.12500000000000 0.37500000000000 114.818 > 43 48 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 > 44 49 In 0.62500000000000 0.87500000000000 0.37500000000000 114.818 > 41 50 In 0.87500000000000 0.87500000000000 0.12500000000000 114.818 > 42 51 In 0.87500000000000 0.62500000000000 0.37500000000000 114.818 > 43 52 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 > 44 53 In 0.62500000000000 0.37500000000000 0.87500000000000 114.818 > 41 54 In 0.87500000000000 0.37500000000000 0.62500000000000 114.818 > 42 55 In 0.87500000000000 0.12500000000000 0.87500000000000 114.818 > 43 56 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 16.0897312 0.0000000 0.0000000 0.0000000 16.0897312 0.0000000 0.0000000 0.0000000 16.0897312 -------------------------- Born effective charges -------------------------- 1 Se -2.4829155 -0.3660451 0.3660451 -0.3660451 -2.4829155 0.3660451 0.3660451 0.3660451 -2.4829155 2 Se -2.4829155 0.3660451 0.3660451 0.3660451 -2.4829155 -0.3660451 0.3660451 -0.3660451 -2.4829155 3 Se -2.4829155 -0.3660451 -0.3660451 -0.3660451 -2.4829155 -0.3660451 -0.3660451 -0.3660451 -2.4829155 4 Se -2.4829155 0.3660451 -0.3660451 0.3660451 -2.4829155 0.3660451 -0.3660451 0.3660451 -2.4829155 5 Se -2.4829155 -0.3660451 -0.3660451 -0.3660451 -2.4829155 -0.3660451 -0.3660451 -0.3660451 -2.4829155 6 Se -2.4829155 0.3660451 -0.3660451 0.3660451 -2.4829155 0.3660451 -0.3660451 0.3660451 -2.4829155 7 Se -2.4829155 -0.3660451 0.3660451 -0.3660451 -2.4829155 0.3660451 0.3660451 0.3660451 -2.4829155 8 Se -2.4829155 0.3660451 0.3660451 0.3660451 -2.4829155 -0.3660451 0.3660451 -0.3660451 -2.4829155 9 Cd 2.8143135 0.0000000 0.0000000 0.0000000 2.8143135 0.0000000 0.0000000 0.0000000 2.8143135 10 Cd 2.8143135 0.0000000 0.0000000 0.0000000 2.8143135 0.0000000 0.0000000 0.0000000 2.8143135 11 In 3.5586743 -0.5108930 -0.5108930 -0.5108930 3.5586743 0.5108930 -0.5108930 0.5108930 3.5586743 12 In 3.5586743 0.5108930 -0.5108930 0.5108930 3.5586743 -0.5108930 -0.5108930 -0.5108930 3.5586743 13 In 3.5586743 -0.5108930 0.5108930 -0.5108930 3.5586743 -0.5108930 0.5108930 -0.5108930 3.5586743 14 In 3.5586743 0.5108930 0.5108930 0.5108930 3.5586743 0.5108930 0.5108930 0.5108930 3.5586743 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000005 (xzy) -0.00000005 (xzy) -0.00000005 (xyz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.58, Number of G-points: 307, Lambda: 0.24 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: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 29 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.034 ( -0.000 0.000 0.000) 0.000 1.034 ( -0.000 0.000 -0.000) 0.000 1.034 ( 0.000 -0.000 0.000) 0.000 1.538 ( 0.000 -0.000 -0.000) 0.000 1.538 ( 0.000 -0.000 0.000) 0.000 1.538 ( 0.000 0.000 0.000) 0.000 1.671 ( -0.000 0.000 0.000) 0.000 1.671 ( 0.000 0.000 0.000) 0.000 2.338 ( 0.000 0.000 -0.000) 0.000 2.338 ( -0.000 -0.000 -0.000) 0.000 2.338 ( -0.000 0.000 0.000) 0.000 3.166 ( -0.000 0.000 0.000) 0.000 3.166 ( 0.000 0.000 0.000) 0.000 3.166 ( 0.000 0.000 0.000) 0.000 3.408 ( 0.000 -0.000 -0.000) 0.000 3.408 ( -0.000 0.000 -0.000) 0.000 4.379 ( 0.000 -0.000 0.000) 0.000 4.379 ( 0.000 -0.000 -0.000) 0.000 4.379 ( 0.000 -0.000 0.000) 0.000 4.542 ( 0.000 0.000 0.000) 0.000 4.542 ( -0.000 -0.000 -0.000) 0.000 4.542 ( 0.000 0.000 0.000) 0.000 4.559 ( -0.000 0.000 0.000) 0.000 4.559 ( -0.000 0.000 0.000) 0.000 4.559 ( 0.000 -0.000 -0.000) 0.000 4.688 ( 0.000 0.000 0.000) 0.000 4.688 ( 0.000 0.000 -0.000) 0.000 4.688 ( 0.000 0.000 0.000) 0.000 4.743 ( 0.000 0.000 0.000) 0.000 5.148 ( 0.000 0.000 0.000) 0.000 5.148 ( 0.000 -0.000 -0.000) 0.000 5.504 ( 0.000 0.000 -0.000) 0.000 5.504 ( -0.000 -0.000 0.000) 0.000 5.504 ( -0.000 0.000 -0.000) 0.000 5.928 ( -0.000 0.000 0.000) 0.000 5.928 ( 0.000 0.000 0.000) 0.000 5.928 ( -0.000 0.000 0.000) 0.000 6.315 ( -0.000 0.000 0.000) 0.000 6.558 ( 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: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.287 ( -8.297 8.297 8.297) 14.371 0.287 ( -8.297 8.297 8.297) 14.371 0.768 ( -22.946 22.946 22.946) 39.744 0.983 ( 2.942 -2.942 -2.942) 5.095 1.074 ( -1.941 1.941 1.941) 3.362 1.074 ( -1.941 1.941 1.941) 3.362 1.565 ( -0.711 0.711 0.711) 1.231 1.565 ( -0.711 0.711 0.711) 1.231 1.593 ( -3.026 3.026 3.026) 5.240 1.601 ( 2.237 -2.237 -2.237) 3.874 1.601 ( 2.237 -2.237 -2.237) 3.874 2.322 ( 1.004 -1.004 -1.004) 1.739 2.456 ( -6.208 6.208 6.208) 10.753 2.456 ( -6.208 6.208 6.208) 10.753 3.207 ( -2.289 2.289 2.289) 3.964 3.207 ( -2.289 2.289 2.289) 3.964 3.222 ( -3.234 3.234 3.234) 5.602 3.440 ( -1.979 1.979 1.979) 3.427 3.440 ( -1.979 1.979 1.979) 3.427 4.261 ( 7.188 -7.188 -7.188) 12.450 4.367 ( 0.897 -0.897 -0.897) 1.554 4.367 ( 0.897 -0.897 -0.897) 1.554 4.525 ( 0.964 -0.964 -0.964) 1.670 4.532 ( 2.163 -2.163 -2.163) 3.747 4.534 ( 1.220 -1.220 -1.220) 2.112 4.534 ( 1.220 -1.220 -1.220) 2.112 4.547 ( -0.181 0.181 0.181) 0.314 4.547 ( -0.181 0.181 0.181) 0.314 4.686 ( 0.030 -0.030 -0.030) 0.052 4.686 ( 0.030 -0.030 -0.030) 0.052 4.736 ( 0.126 -0.126 -0.126) 0.218 5.130 ( 1.007 -1.007 -1.007) 1.744 5.130 ( 1.007 -1.007 -1.007) 1.744 5.232 ( 0.443 -0.443 -0.443) 0.767 5.508 ( -0.256 0.256 0.256) 0.443 5.508 ( -0.256 0.256 0.256) 0.443 5.593 ( -4.237 4.237 4.237) 7.338 5.908 ( 1.197 -1.197 -1.197) 2.073 5.908 ( 1.197 -1.197 -1.197) 2.073 6.227 ( -0.050 0.050 0.050) 0.086 6.350 ( -1.893 1.893 1.893) 3.279 6.551 ( 0.368 -0.368 -0.368) 0.637 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( -6.571 6.571 6.571) 11.381 0.535 ( -6.571 6.571 6.571) 11.381 0.858 ( 4.225 -4.225 -4.225) 7.318 1.120 ( -0.432 0.432 0.432) 0.748 1.120 ( -0.432 0.432 0.432) 0.748 1.485 ( 2.256 -2.256 -2.256) 3.908 1.485 ( 2.256 -2.256 -2.256) 3.908 1.499 ( -20.616 20.616 20.616) 35.707 1.678 ( -3.778 3.778 3.778) 6.544 1.678 ( -3.778 3.778 3.778) 6.544 1.732 ( -5.740 5.740 5.740) 9.943 2.270 ( 2.130 -2.130 -2.130) 3.689 2.694 ( -7.723 7.723 7.723) 13.376 2.694 ( -7.723 7.723 7.723) 13.376 3.293 ( -2.579 2.579 2.579) 4.467 3.293 ( -2.579 2.579 2.579) 4.467 3.358 ( -4.584 4.584 4.584) 7.940 3.529 ( -2.993 2.993 2.993) 5.184 3.529 ( -2.993 2.993 2.993) 5.184 3.924 ( 12.790 -12.790 -12.790) 22.153 4.303 ( 2.851 -2.851 -2.851) 4.938 4.303 ( 2.851 -2.851 -2.851) 4.938 4.434 ( 3.520 -3.520 -3.520) 6.097 4.481 ( 1.626 -1.626 -1.626) 2.817 4.499 ( 1.043 -1.043 -1.043) 1.807 4.499 ( 1.043 -1.043 -1.043) 1.807 4.550 ( -0.235 0.235 0.235) 0.407 4.550 ( -0.235 0.235 0.235) 0.407 4.687 ( -0.068 0.068 0.068) 0.118 4.687 ( -0.068 0.068 0.068) 0.118 4.752 ( -1.073 1.073 1.073) 1.858 5.090 ( 1.240 -1.240 -1.240) 2.148 5.090 ( 1.240 -1.240 -1.240) 2.148 5.247 ( -1.201 1.201 1.201) 2.080 5.521 ( -0.500 0.500 0.500) 0.866 5.521 ( -0.500 0.500 0.500) 0.866 5.729 ( -3.581 3.581 3.581) 6.202 5.855 ( 1.884 -1.884 -1.884) 3.263 5.855 ( 1.884 -1.884 -1.884) 3.263 6.230 ( -0.093 0.093 0.093) 0.160 6.423 ( -2.254 2.254 2.254) 3.903 6.538 ( 0.378 -0.378 -0.378) 0.655 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( -3.873 3.873 3.873) 6.709 0.710 ( -3.873 3.873 3.873) 6.709 0.730 ( 3.177 -3.177 -3.177) 5.502 1.108 ( 0.814 -0.814 -0.814) 1.411 1.108 ( 0.814 -0.814 -0.814) 1.411 1.441 ( 0.614 -0.614 -0.614) 1.064 1.441 ( 0.614 -0.614 -0.614) 1.064 1.796 ( -2.895 2.895 2.895) 5.015 1.796 ( -2.895 2.895 2.895) 5.015 1.851 ( -4.519 4.519 4.519) 7.827 2.188 ( 2.517 -2.517 -2.517) 4.360 2.223 ( -19.712 19.712 19.712) 34.142 2.941 ( -6.676 6.676 6.676) 11.563 2.941 ( -6.676 6.676 6.676) 11.563 3.370 ( -2.201 2.201 2.201) 3.812 3.370 ( -2.201 2.201 2.201) 3.812 3.441 ( 16.153 -16.153 -16.153) 27.977 3.497 ( -3.397 3.397 3.397) 5.884 3.583 ( 0.619 -0.619 -0.619) 1.072 3.583 ( 0.619 -0.619 -0.619) 1.072 4.236 ( 0.130 -0.130 -0.130) 0.225 4.236 ( 0.130 -0.130 -0.130) 0.225 4.325 ( 2.683 -2.683 -2.683) 4.647 4.427 ( 1.444 -1.444 -1.444) 2.501 4.433 ( 3.056 -3.056 -3.056) 5.293 4.433 ( 3.056 -3.056 -3.056) 5.293 4.574 ( -0.966 0.966 0.966) 1.674 4.574 ( -0.966 0.966 0.966) 1.674 4.689 ( 0.006 -0.006 -0.006) 0.011 4.689 ( 0.006 -0.006 -0.006) 0.011 4.793 ( -1.150 1.150 1.150) 1.991 5.058 ( 0.666 -0.666 -0.666) 1.153 5.058 ( 0.666 -0.666 -0.666) 1.153 5.295 ( -1.407 1.407 1.407) 2.438 5.539 ( -0.570 0.570 0.570) 0.987 5.539 ( -0.570 0.570 0.570) 0.987 5.794 ( 1.601 -1.601 -1.601) 2.774 5.794 ( 1.601 -1.601 -1.601) 2.774 5.816 ( -1.650 1.650 1.650) 2.858 6.232 ( 0.021 -0.021 -0.021) 0.036 6.486 ( -1.452 1.452 1.452) 2.515 6.529 ( 0.145 -0.145 -0.145) 0.251 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( -0.000 0.000 0.000) 0.000 0.777 ( -0.000 0.000 0.000) 0.000 0.777 ( -0.000 0.000 0.000) 0.000 1.090 ( -0.000 0.000 0.000) 0.000 1.090 ( -0.000 0.000 0.000) 0.000 1.433 ( -0.000 0.000 0.000) 0.000 1.433 ( -0.000 0.000 0.000) 0.000 1.846 ( -0.000 0.000 0.000) 0.000 1.846 ( -0.000 0.000 0.000) 0.000 1.940 ( 0.000 -0.000 -0.000) 0.000 2.128 ( -0.000 0.000 0.000) 0.000 2.806 ( 0.000 -0.000 -0.000) 0.000 2.921 ( -0.000 0.000 0.000) 0.000 3.070 ( -0.000 0.000 0.000) 0.000 3.070 ( -0.000 0.000 0.000) 0.000 3.433 ( -0.000 0.000 0.000) 0.000 3.433 ( -0.000 0.000 0.000) 0.000 3.523 ( 0.000 -0.000 -0.000) 0.000 3.523 ( 0.000 -0.000 -0.000) 0.000 3.557 ( -0.000 0.000 0.000) 0.000 4.278 ( -0.000 0.000 0.000) 0.000 4.289 ( 0.000 -0.000 -0.000) 0.000 4.289 ( 0.000 -0.000 -0.000) 0.000 4.331 ( -0.000 0.000 0.000) 0.000 4.331 ( -0.000 0.000 0.000) 0.000 4.401 ( -0.000 0.000 0.000) 0.000 4.593 ( -0.000 0.000 0.000) 0.000 4.593 ( -0.000 0.000 0.000) 0.000 4.688 ( -0.000 0.000 0.000) 0.000 4.688 ( -0.000 0.000 0.000) 0.000 4.814 ( -0.000 0.000 0.000) 0.000 5.047 ( -0.000 0.000 0.000) 0.000 5.047 ( -0.000 0.000 0.000) 0.000 5.321 ( -0.000 0.000 0.000) 0.000 5.551 ( -0.000 0.000 0.000) 0.000 5.551 ( -0.000 0.000 0.000) 0.000 5.765 ( -0.000 0.000 0.000) 0.000 5.765 ( -0.000 0.000 0.000) 0.000 5.842 ( -0.000 0.000 0.000) 0.000 6.231 ( -0.000 0.000 0.000) 0.000 6.512 ( -0.000 0.000 0.000) 0.000 6.526 ( -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: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 0.000 -0.000 19.087) 19.087 0.441 ( 0.000 -0.000 19.087) 19.087 0.778 ( 0.000 -0.000 34.472) 34.472 1.039 ( 0.000 -0.000 0.747) 0.747 1.039 ( 0.000 -0.000 0.747) 0.747 1.088 ( 0.000 -0.000 4.668) 4.668 1.515 ( -0.000 0.000 -8.294) 8.294 1.584 ( 0.000 -0.000 3.893) 3.893 1.593 ( 0.000 -0.000 4.806) 4.806 1.593 ( 0.000 -0.000 4.806) 4.806 1.665 ( -0.000 0.000 -0.528) 0.528 2.370 ( 0.000 -0.000 2.691) 2.691 2.370 ( 0.000 -0.000 2.691) 2.691 2.513 ( 0.000 -0.000 10.566) 10.566 3.177 ( 0.000 -0.000 1.027) 1.027 3.255 ( 0.000 -0.000 7.568) 7.568 3.255 ( 0.000 -0.000 7.568) 7.568 3.402 ( -0.000 0.000 -0.484) 0.484 3.505 ( 0.000 -0.000 8.338) 8.338 4.303 ( -0.000 0.000 -7.335) 7.335 4.317 ( -0.000 0.000 -5.788) 5.788 4.317 ( -0.000 0.000 -5.788) 5.788 4.454 ( -0.000 0.000 -9.931) 9.931 4.524 ( -0.000 0.000 -1.658) 1.658 4.524 ( -0.000 0.000 -1.658) 1.658 4.561 ( 0.000 -0.000 0.751) 0.751 4.561 ( 0.000 -0.000 0.751) 0.751 4.568 ( 0.000 -0.000 2.378) 2.378 4.697 ( 0.000 -0.000 0.837) 0.837 4.697 ( 0.000 -0.000 0.837) 0.837 4.747 ( 0.000 -0.000 1.901) 1.901 5.116 ( -0.000 0.000 -2.859) 2.859 5.129 ( -0.000 0.000 -1.704) 1.704 5.271 ( 0.000 -0.000 1.498) 1.498 5.500 ( -0.000 0.000 -0.246) 0.246 5.500 ( -0.000 0.000 -0.246) 0.246 5.579 ( 0.000 -0.000 5.901) 5.901 5.914 ( -0.000 0.000 -1.364) 1.364 5.914 ( -0.000 0.000 -1.364) 1.364 6.201 ( -0.000 0.000 -2.317) 2.317 6.361 ( 0.000 -0.000 3.660) 3.660 6.549 ( -0.000 0.000 -0.728) 0.728 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 1.977 -1.977 18.680) 18.888 0.649 ( -0.793 0.793 15.746) 15.786 0.971 ( 5.831 -5.831 2.402) 8.589 1.075 ( -2.221 2.221 1.866) 3.653 1.166 ( -0.238 0.238 4.147) 4.161 1.351 ( -14.964 14.964 26.543) 33.946 1.449 ( 0.231 -0.231 -2.388) 2.410 1.584 ( 4.687 -4.687 -0.033) 6.629 1.640 ( -1.120 1.120 4.867) 5.118 1.687 ( -1.979 1.979 5.830) 6.467 1.699 ( -3.457 3.457 6.552) 8.175 2.346 ( 4.025 -4.025 2.181) 6.096 2.515 ( -8.726 8.726 3.872) 12.933 2.692 ( -5.558 5.558 8.150) 11.323 3.228 ( -3.020 3.020 1.215) 4.441 3.348 ( 0.047 -0.047 8.131) 8.132 3.358 ( -1.271 1.271 7.166) 7.388 3.437 ( -3.264 3.264 0.315) 4.627 3.609 ( 0.028 -0.028 9.792) 9.792 4.041 ( 10.130 -10.130 -11.892) 18.619 4.235 ( 0.363 -0.363 -8.097) 8.113 4.267 ( -0.042 0.042 -10.174) 10.174 4.388 ( -3.420 3.420 -8.886) 10.117 4.486 ( 1.184 -1.184 -2.661) 3.143 4.496 ( 0.604 -0.604 -3.092) 3.208 4.547 ( 2.331 -2.331 2.794) 4.322 4.564 ( 1.020 -1.020 2.329) 2.740 4.598 ( 0.355 -0.355 3.283) 3.322 4.675 ( 1.388 -1.388 0.615) 2.057 4.703 ( 0.380 -0.380 1.021) 1.154 4.812 ( -0.584 0.584 6.118) 6.174 5.076 ( 0.142 -0.142 -3.606) 3.612 5.095 ( 0.865 -0.865 -2.370) 2.667 5.235 ( 1.818 -1.818 0.886) 2.719 5.504 ( -0.534 0.534 0.047) 0.757 5.565 ( -1.757 1.757 2.055) 3.225 5.662 ( -2.743 2.743 3.872) 5.481 5.873 ( 1.649 -1.649 -1.760) 2.921 5.879 ( 1.325 -1.325 -2.181) 2.876 6.192 ( -1.588 1.588 -3.082) 3.814 6.418 ( -1.124 1.124 3.720) 4.046 6.537 ( 0.230 -0.230 -0.765) 0.831 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 0.721 -0.721 16.436) 16.467 0.790 ( 1.118 -1.118 7.697) 7.858 0.876 ( 6.483 -6.483 7.702) 11.973 1.139 ( 0.002 -0.002 4.455) 4.455 1.167 ( 2.779 -2.779 1.984) 4.403 1.442 ( 0.274 -0.274 1.881) 1.920 1.494 ( 3.037 -3.037 0.039) 4.296 1.723 ( -3.219 3.219 2.751) 5.318 1.796 ( -1.982 1.982 4.409) 5.224 1.804 ( -4.899 4.899 6.195) 9.295 2.041 ( -16.499 16.499 21.084) 31.448 2.260 ( 4.709 -4.709 0.527) 6.680 2.791 ( -10.579 10.579 5.869) 16.071 2.900 ( -5.967 5.967 5.365) 10.000 3.310 ( -3.020 3.020 0.727) 4.332 3.393 ( 2.425 -2.425 0.017) 3.429 3.464 ( -3.309 3.309 2.828) 5.467 3.515 ( -2.289 2.289 -0.017) 3.238 3.650 ( 12.741 -12.741 -7.112) 19.371 3.668 ( 2.832 -2.832 2.933) 4.964 4.149 ( -0.772 0.772 -6.221) 6.316 4.178 ( -2.079 2.079 -7.204) 7.781 4.337 ( 0.118 -0.118 -6.977) 6.979 4.421 ( 1.444 -1.444 -3.566) 4.109 4.427 ( 1.883 -1.883 -3.481) 4.383 4.560 ( 2.824 -2.824 3.510) 5.317 4.560 ( 0.014 -0.014 4.142) 4.142 4.620 ( 1.065 -1.065 3.498) 3.808 4.661 ( 0.209 -0.209 -0.226) 0.372 4.702 ( 0.609 -0.609 0.664) 1.087 4.878 ( 1.754 -1.754 7.661) 8.053 5.040 ( -0.259 0.259 -3.041) 3.062 5.051 ( 0.457 -0.457 -2.402) 2.487 5.242 ( -1.888 1.888 -0.354) 2.694 5.524 ( -0.856 0.856 0.672) 1.385 5.602 ( 1.276 -1.276 4.396) 4.752 5.748 ( -2.526 2.526 -0.660) 3.632 5.816 ( 1.736 -1.736 -2.698) 3.648 5.826 ( 0.892 -0.892 -0.502) 1.358 6.195 ( -1.728 1.728 -3.306) 4.111 6.478 ( -1.082 1.082 2.432) 2.873 6.527 ( 0.067 -0.067 -0.498) 0.507 ======================= Grid point 13 (9/29) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 3.886 -3.886 4.921) 7.377 0.855 ( 5.040 -5.040 5.521) 9.016 0.910 ( 2.416 -2.416 15.441) 15.815 1.128 ( 2.171 -2.171 2.277) 3.822 1.166 ( 2.960 -2.960 6.567) 7.788 1.447 ( 1.370 -1.370 -0.209) 1.948 1.461 ( 0.724 -0.724 3.092) 3.257 1.810 ( -2.707 2.707 0.316) 3.842 1.846 ( -0.006 0.006 0.250) 0.251 1.916 ( -1.722 1.722 0.309) 2.455 2.182 ( 3.071 -3.071 2.822) 5.180 2.634 ( -17.150 17.150 15.276) 28.664 3.008 ( 4.398 -4.398 -9.003) 10.943 3.048 ( -4.916 4.916 4.976) 8.549 3.077 ( 7.180 -7.180 -8.131) 13.008 3.387 ( -4.053 4.053 0.858) 5.796 3.495 ( -0.385 0.385 -4.269) 4.303 3.521 ( 4.205 -4.205 6.495) 8.805 3.559 ( -0.898 0.898 1.866) 2.257 3.571 ( 4.131 -4.131 -1.415) 6.011 4.161 ( -2.096 2.096 -9.680) 10.123 4.164 ( -4.649 4.649 -2.319) 6.972 4.263 ( 0.044 -0.044 -3.553) 3.554 4.355 ( 1.084 -1.084 -3.221) 3.567 4.404 ( -0.339 0.339 5.263) 5.285 4.509 ( 5.049 -5.049 4.112) 8.240 4.608 ( -0.109 0.109 3.151) 3.155 4.623 ( 1.588 -1.588 1.841) 2.904 4.657 ( -0.341 0.341 -0.919) 1.038 4.694 ( 0.430 -0.430 0.294) 0.675 4.902 ( 2.652 -2.652 5.827) 6.930 5.021 ( -0.670 0.670 -2.233) 2.426 5.031 ( -0.634 0.634 -1.544) 1.785 5.279 ( -1.615 1.615 -1.712) 2.854 5.551 ( -0.473 0.473 1.144) 1.325 5.611 ( 2.052 -2.052 3.903) 4.864 5.758 ( 0.579 -0.579 -2.388) 2.524 5.760 ( -0.409 0.409 -0.340) 0.671 5.828 ( -0.685 0.685 -0.421) 1.056 6.196 ( -1.648 1.648 -3.163) 3.929 6.513 ( -0.424 0.424 0.778) 0.982 6.522 ( 0.066 -0.066 -0.338) 0.351 ======================= Grid point 14 (10/29) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 4.452 -4.452 -2.279) 6.696 0.796 ( 2.826 -2.826 8.312) 9.223 0.969 ( 8.060 -8.060 14.433) 18.391 1.115 ( 1.329 -1.329 1.395) 2.340 1.176 ( 2.086 -2.086 6.632) 7.259 1.423 ( 0.335 -0.335 -0.810) 0.938 1.476 ( 0.454 -0.454 2.117) 2.213 1.801 ( 2.249 -2.249 -3.418) 4.669 1.813 ( 1.282 -1.282 -3.386) 3.841 1.889 ( 1.996 -1.996 -3.060) 4.163 2.206 ( -0.168 0.168 6.417) 6.421 2.450 ( 18.542 -18.542 -16.547) 31.006 2.939 ( 2.846 -2.846 -9.911) 10.697 3.050 ( 5.002 -5.002 -1.411) 7.213 3.207 ( -12.596 12.596 8.851) 19.891 3.427 ( 1.599 -1.599 0.051) 2.262 3.474 ( 1.664 -1.664 7.437) 7.801 3.538 ( 2.584 -2.584 -1.251) 3.863 3.558 ( 0.405 -0.405 1.241) 1.367 3.566 ( -5.333 5.333 2.419) 7.920 4.063 ( -2.494 2.494 -12.374) 12.867 4.271 ( -6.465 6.465 -1.918) 9.342 4.299 ( -3.629 3.629 1.406) 5.322 4.300 ( 1.590 -1.590 -0.299) 2.269 4.469 ( 2.014 -2.014 3.825) 4.769 4.504 ( -0.545 0.545 7.660) 7.698 4.584 ( 2.315 -2.315 -0.839) 3.379 4.620 ( 1.369 -1.369 1.552) 2.481 4.654 ( -0.607 0.607 -1.531) 1.755 4.690 ( 0.274 -0.274 0.172) 0.424 4.900 ( 3.199 -3.199 5.783) 7.343 5.022 ( -1.379 1.379 -1.447) 2.428 5.041 ( -1.126 1.126 -0.459) 1.657 5.256 ( -0.042 0.042 -5.394) 5.394 5.559 ( 0.707 -0.707 0.644) 1.190 5.603 ( 2.429 -2.429 4.004) 5.276 5.753 ( -1.765 1.765 -0.892) 2.650 5.775 ( -0.612 0.612 -0.904) 1.252 5.833 ( -0.077 0.077 0.831) 0.838 6.199 ( -1.548 1.548 -2.635) 3.425 6.506 ( 1.162 -1.162 -0.411) 1.694 6.522 ( -0.331 0.331 -0.337) 0.577 ======================= Grid point 15 (11/29) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 6.723 -6.723 -4.332) 10.448 0.869 ( 12.678 -12.678 9.720) 20.394 0.877 ( -1.036 1.036 7.453) 7.596 1.087 ( 0.932 -0.932 -2.215) 2.577 1.200 ( 2.322 -2.322 4.301) 5.411 1.422 ( -1.384 1.384 -0.749) 2.096 1.504 ( -1.456 1.456 1.891) 2.796 1.688 ( 7.237 -7.237 -7.925) 12.944 1.694 ( 3.324 -3.324 -3.520) 5.872 1.772 ( 5.901 -5.901 -1.548) 8.488 1.871 ( 17.111 -17.111 -8.867) 25.772 2.299 ( -1.055 1.055 6.769) 6.931 2.691 ( 7.201 -7.201 -10.929) 14.938 2.876 ( 8.449 -8.449 -1.510) 12.044 3.312 ( 1.790 -1.790 -0.838) 2.666 3.377 ( 3.651 -3.651 1.123) 5.284 3.423 ( 4.708 -4.708 -2.894) 7.260 3.519 ( 2.158 -2.158 -2.416) 3.892 3.628 ( 2.336 -2.336 1.003) 3.453 3.781 ( -12.201 12.201 13.359) 21.822 4.064 ( -8.728 8.728 -9.915) 15.833 4.323 ( -2.545 2.545 3.313) 4.891 4.385 ( -5.049 5.049 -1.674) 7.334 4.418 ( -4.019 4.019 3.379) 6.613 4.485 ( 0.354 -0.354 1.642) 1.717 4.523 ( 0.921 -0.921 -1.844) 2.258 4.553 ( 1.571 -1.571 2.647) 3.455 4.600 ( 1.395 -1.395 1.340) 2.385 4.652 ( -0.882 0.882 -1.547) 1.987 4.684 ( 0.234 -0.234 -0.104) 0.347 4.878 ( 4.927 -4.927 5.685) 8.993 5.054 ( -2.277 2.277 -0.285) 3.233 5.068 ( -1.405 1.405 0.170) 1.995 5.195 ( -1.075 1.075 -5.910) 6.102 5.543 ( 1.002 -1.002 0.182) 1.429 5.596 ( 2.817 -2.817 5.349) 6.669 5.726 ( 1.650 -1.650 -5.504) 5.978 5.803 ( -2.805 2.805 0.064) 3.967 5.869 ( -0.803 0.803 2.766) 2.990 6.205 ( -1.154 1.154 -1.694) 2.352 6.460 ( 2.356 -2.356 -0.712) 3.408 6.528 ( -0.546 0.546 -0.140) 0.786 ======================= Grid point 16 (12/29) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 7.985 -7.985 0.000) 11.293 0.632 ( 14.033 -14.033 0.000) 19.846 0.969 ( -2.284 2.284 0.000) 3.230 1.042 ( 0.619 -0.619 0.000) 0.875 1.130 ( 10.021 -10.021 0.000) 14.172 1.215 ( 18.481 -18.481 0.000) 26.136 1.480 ( -4.233 4.233 0.000) 5.987 1.575 ( -2.812 2.812 0.000) 3.976 1.604 ( 2.809 -2.809 0.000) 3.972 1.651 ( 4.574 -4.574 0.000) 6.468 1.655 ( 4.429 -4.429 0.000) 6.264 2.371 ( -0.111 0.111 0.000) 0.157 2.453 ( 6.033 -6.033 0.000) 8.532 2.662 ( 9.979 -9.979 0.000) 14.112 3.244 ( 3.082 -3.082 0.000) 4.358 3.281 ( 4.809 -4.809 0.000) 6.800 3.307 ( 4.527 -4.527 0.000) 6.402 3.452 ( 2.017 -2.017 0.000) 2.852 3.535 ( 5.162 -5.162 0.000) 7.300 4.128 ( -10.222 10.222 0.000) 14.456 4.202 ( -9.165 9.165 0.000) 12.962 4.404 ( 0.836 -0.836 0.000) 1.182 4.450 ( -4.690 4.690 0.000) 6.632 4.500 ( -1.920 1.920 0.000) 2.715 4.518 ( -2.632 2.632 0.000) 3.722 4.524 ( -0.710 0.710 0.000) 1.004 4.530 ( 0.729 -0.729 0.000) 1.031 4.578 ( 1.373 -1.373 0.000) 1.942 4.664 ( -1.071 1.071 0.000) 1.514 4.680 ( -0.003 0.003 0.000) 0.004 4.805 ( 4.196 -4.196 0.000) 5.934 5.103 ( -1.593 1.593 0.000) 2.252 5.104 ( -2.004 2.004 0.000) 2.835 5.197 ( -1.923 1.923 0.000) 2.720 5.523 ( 0.803 -0.803 0.000) 1.136 5.594 ( 3.128 -3.128 0.000) 4.424 5.603 ( 3.048 -3.048 0.000) 4.310 5.865 ( -2.569 2.569 0.000) 3.633 5.906 ( -0.866 0.866 0.000) 1.225 6.214 ( -0.617 0.617 0.000) 0.872 6.395 ( 2.836 -2.836 0.000) 4.011 6.542 ( -0.640 0.640 0.000) 0.906 ======================= Grid point 19 (13/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 0.000 -0.000 13.144) 13.144 0.808 ( 0.000 -0.000 13.144) 13.144 1.088 ( 0.000 -0.000 4.366) 4.366 1.088 ( 0.000 -0.000 4.366) 4.366 1.221 ( 0.000 -0.000 6.900) 6.900 1.476 ( 0.000 -0.000 5.908) 5.908 1.494 ( 0.000 -0.000 29.813) 29.813 1.644 ( -0.000 0.000 -1.505) 1.505 1.710 ( 0.000 -0.000 7.564) 7.564 1.729 ( 0.000 -0.000 6.780) 6.780 1.729 ( 0.000 -0.000 6.780) 6.780 2.453 ( 0.000 -0.000 5.063) 5.063 2.453 ( 0.000 -0.000 5.063) 5.063 2.660 ( 0.000 -0.000 1.767) 1.767 3.209 ( 0.000 -0.000 1.842) 1.842 3.385 ( -0.000 0.000 -1.128) 1.128 3.446 ( 0.000 -0.000 7.804) 7.804 3.446 ( 0.000 -0.000 7.804) 7.804 3.716 ( 0.000 -0.000 7.628) 7.628 4.063 ( -0.000 0.000 -13.717) 13.717 4.146 ( -0.000 0.000 -8.171) 8.171 4.146 ( -0.000 0.000 -8.171) 8.171 4.198 ( -0.000 0.000 -9.811) 9.811 4.467 ( -0.000 0.000 -3.643) 3.643 4.467 ( -0.000 0.000 -3.643) 3.643 4.602 ( 0.000 -0.000 2.880) 2.880 4.602 ( 0.000 -0.000 2.880) 2.880 4.643 ( 0.000 -0.000 4.311) 4.311 4.721 ( 0.000 -0.000 1.228) 1.228 4.721 ( 0.000 -0.000 1.228) 1.228 4.860 ( 0.000 -0.000 6.904) 6.904 5.031 ( -0.000 0.000 -3.746) 3.746 5.074 ( -0.000 0.000 -3.314) 3.314 5.316 ( 0.000 -0.000 2.445) 2.445 5.501 ( 0.000 -0.000 0.626) 0.626 5.501 ( 0.000 -0.000 0.626) 0.626 5.716 ( 0.000 -0.000 5.696) 5.696 5.863 ( -0.000 0.000 -3.402) 3.402 5.863 ( -0.000 0.000 -3.402) 3.402 6.127 ( -0.000 0.000 -4.442) 4.442 6.450 ( 0.000 -0.000 3.877) 3.877 6.532 ( -0.000 0.000 -0.623) 0.623 ======================= Grid point 20 (14/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 1.611 -1.611 6.537) 6.923 0.952 ( -1.421 1.421 11.601) 11.774 1.105 ( 4.131 -4.131 9.398) 11.066 1.165 ( -1.619 1.619 6.473) 6.867 1.266 ( 2.770 -2.770 5.004) 6.355 1.539 ( 3.005 -3.005 10.142) 10.996 1.567 ( 3.946 -3.946 -1.641) 5.817 1.755 ( 0.260 -0.260 7.328) 7.337 1.801 ( -1.565 1.565 7.722) 8.033 1.813 ( -1.029 1.029 4.942) 5.152 1.978 ( -10.338 10.338 21.387) 25.906 2.402 ( 6.527 -6.527 2.897) 9.675 2.632 ( -9.167 9.167 6.880) 14.676 2.783 ( -7.610 7.610 0.732) 10.788 3.259 ( -2.277 2.277 1.519) 3.560 3.398 ( -2.361 2.361 -1.367) 3.608 3.459 ( 4.068 -4.068 -2.210) 6.162 3.510 ( -0.518 0.518 1.624) 1.782 3.721 ( 1.480 -1.480 -4.430) 4.899 3.818 ( 7.102 -7.102 -5.924) 11.661 4.056 ( -0.613 0.613 -6.128) 6.189 4.078 ( -0.301 0.301 -3.697) 3.721 4.236 ( -4.020 4.020 0.239) 5.690 4.404 ( 1.188 -1.188 -5.023) 5.297 4.407 ( 1.148 -1.148 -4.600) 4.878 4.624 ( 0.952 -0.952 3.431) 3.685 4.632 ( 0.543 -0.543 3.465) 3.549 4.688 ( 0.744 -0.744 4.762) 4.877 4.705 ( 2.044 -2.044 1.753) 3.381 4.727 ( 0.673 -0.673 1.004) 1.383 4.915 ( -1.761 1.761 -3.519) 4.312 5.027 ( 0.452 -0.452 -3.838) 3.891 5.046 ( -0.075 0.075 6.879) 6.880 5.270 ( 3.662 -3.662 2.069) 5.577 5.520 ( -0.567 0.567 1.592) 1.783 5.593 ( -4.531 4.531 1.165) 6.513 5.748 ( 1.442 -1.442 2.361) 3.120 5.808 ( 0.991 -0.991 -4.266) 4.491 5.824 ( -0.027 0.027 -1.921) 1.921 6.098 ( -2.075 2.075 -5.408) 6.153 6.492 ( -0.340 0.340 2.674) 2.717 6.525 ( 0.160 -0.160 -0.176) 0.287 ======================= Grid point 21 (15/29) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 3.515 -3.515 2.956) 5.784 1.093 ( 7.482 -7.482 8.792) 13.757 1.114 ( -0.696 0.696 12.846) 12.884 1.224 ( 3.616 -3.616 3.044) 5.951 1.280 ( -1.429 1.429 6.500) 6.807 1.483 ( 2.226 -2.226 -0.960) 3.291 1.554 ( 4.417 -4.417 7.320) 9.623 1.796 ( 0.405 -0.405 3.627) 3.672 1.858 ( 0.370 -0.370 1.353) 1.451 1.894 ( -0.805 0.805 1.418) 1.818 2.313 ( 4.451 -4.451 5.409) 8.299 2.456 ( -13.273 13.273 14.336) 23.619 2.923 ( -4.878 4.878 -2.596) 7.371 2.948 ( -10.547 10.547 8.164) 17.004 3.173 ( 11.188 -11.188 -13.171) 20.587 3.311 ( -1.856 1.856 -1.581) 3.064 3.422 ( -1.785 1.785 -4.008) 4.737 3.539 ( -2.503 2.503 0.264) 3.550 3.618 ( 2.146 -2.146 -4.294) 5.258 3.704 ( 4.260 -4.260 4.115) 7.295 4.009 ( -1.301 1.301 -7.337) 7.564 4.082 ( -1.266 1.266 0.446) 1.844 4.241 ( 2.378 -2.378 -4.435) 5.566 4.333 ( 0.654 -0.654 -4.164) 4.266 4.419 ( -3.166 3.166 6.207) 7.654 4.637 ( 0.444 -0.444 1.332) 1.472 4.643 ( 2.391 -2.391 3.482) 4.854 4.689 ( 1.526 -1.526 2.666) 3.431 4.697 ( 2.712 -2.712 2.995) 4.866 4.715 ( 1.045 -1.045 0.907) 1.733 4.900 ( -2.202 2.202 -5.810) 6.592 4.988 ( -0.859 0.859 -3.121) 3.349 5.091 ( 3.620 -3.620 6.939) 8.623 5.254 ( 0.049 -0.049 1.218) 1.220 5.558 ( -0.666 0.666 2.554) 2.722 5.669 ( -0.675 0.675 1.140) 1.487 5.737 ( 0.838 -0.838 -4.364) 4.522 5.738 ( -0.652 0.652 -0.170) 0.937 5.823 ( 0.120 -0.120 0.985) 1.000 6.093 ( -2.989 2.989 -5.520) 6.953 6.514 ( 0.059 -0.059 0.563) 0.569 6.526 ( -0.004 0.004 0.600) 0.600 ======================= Grid point 22 (16/29) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 4.432 -4.432 0.591) 6.295 0.987 ( 7.119 -7.119 4.878) 11.187 1.187 ( 3.037 -3.037 2.025) 4.749 1.252 ( 1.279 -1.279 12.463) 12.594 1.329 ( 3.596 -3.596 5.582) 7.551 1.436 ( 1.433 -1.433 -0.550) 2.101 1.505 ( 3.461 -3.461 -0.286) 4.903 1.820 ( 1.293 -1.293 0.149) 1.834 1.826 ( 2.352 -2.352 -1.216) 3.542 1.866 ( -0.226 0.226 -2.837) 2.855 2.320 ( 2.907 -2.907 7.510) 8.562 2.652 ( 9.994 -9.994 -8.438) 16.461 2.831 ( -0.941 0.941 -5.750) 5.902 3.068 ( -8.510 8.510 4.536) 12.861 3.134 ( 2.289 -2.289 2.334) 3.991 3.390 ( -10.091 10.091 -0.874) 14.298 3.429 ( -1.265 1.265 -0.891) 1.999 3.556 ( 1.907 -1.907 1.275) 2.983 3.581 ( 0.451 -0.451 0.338) 0.722 3.666 ( 3.591 -3.591 5.316) 7.352 3.913 ( 1.575 -1.575 -10.367) 10.603 4.134 ( -3.856 3.856 -0.543) 5.481 4.205 ( -3.716 3.716 -1.613) 5.497 4.301 ( -0.326 0.326 -1.413) 1.486 4.557 ( -1.706 1.706 6.614) 7.041 4.591 ( 4.879 -4.879 2.676) 7.401 4.635 ( 0.028 -0.028 -0.482) 0.484 4.645 ( 3.240 -3.240 0.014) 4.582 4.682 ( 1.835 -1.835 1.587) 3.042 4.704 ( 0.723 -0.723 0.500) 1.139 4.899 ( -2.880 2.880 -3.691) 5.496 4.999 ( -1.891 1.891 -1.061) 2.877 5.081 ( 2.780 -2.780 5.817) 7.021 5.225 ( 2.180 -2.180 -3.464) 4.637 5.588 ( 0.752 -0.752 1.778) 2.072 5.679 ( 0.605 -0.605 2.144) 2.309 5.699 ( -1.435 1.435 -2.426) 3.162 5.752 ( -0.279 0.279 -1.086) 1.156 5.840 ( -0.336 0.336 1.777) 1.840 6.111 ( -3.174 3.174 -3.463) 5.669 6.514 ( 0.018 -0.018 -0.090) 0.094 6.525 ( 0.594 -0.594 0.125) 0.849 ======================= Grid point 23 (17/29) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 6.922 -6.922 0.000) 9.789 0.926 ( 1.629 -1.629 0.000) 2.304 1.126 ( 3.147 -3.147 0.000) 4.450 1.202 ( 11.060 -11.060 0.000) 15.641 1.292 ( 2.738 -2.738 0.000) 3.872 1.409 ( 0.507 -0.507 0.000) 0.718 1.463 ( -1.658 1.658 0.000) 2.345 1.745 ( 3.288 -3.288 0.000) 4.649 1.750 ( 3.382 -3.382 0.000) 4.783 1.855 ( 2.035 -2.035 0.000) 2.878 2.238 ( 18.989 -18.989 0.000) 26.855 2.324 ( 0.187 -0.187 0.000) 0.265 2.774 ( 4.394 -4.394 0.000) 6.215 3.030 ( 6.330 -6.330 0.000) 8.952 3.285 ( -5.379 5.379 0.000) 7.607 3.433 ( 0.752 -0.752 0.000) 1.063 3.518 ( 4.700 -4.700 0.000) 6.646 3.550 ( 0.824 -0.824 0.000) 1.166 3.597 ( -6.300 6.300 0.000) 8.909 3.718 ( -3.453 3.453 0.000) 4.883 3.806 ( -3.249 3.249 0.000) 4.595 4.246 ( -6.211 6.211 0.000) 8.784 4.300 ( -0.442 0.442 0.000) 0.626 4.320 ( -5.923 5.923 0.000) 8.376 4.525 ( 2.099 -2.099 0.000) 2.969 4.565 ( 3.622 -3.622 0.000) 5.122 4.615 ( 1.510 -1.510 0.000) 2.136 4.624 ( -0.896 0.896 0.000) 1.267 4.641 ( 1.960 -1.960 0.000) 2.772 4.693 ( 0.504 -0.504 0.000) 0.713 4.949 ( -2.668 2.668 0.000) 3.773 5.034 ( -1.670 1.670 0.000) 2.361 5.085 ( 5.162 -5.162 0.000) 7.301 5.122 ( -0.932 0.932 0.000) 1.318 5.569 ( 1.264 -1.264 0.000) 1.788 5.688 ( 0.741 -0.741 0.000) 1.048 5.716 ( 1.931 -1.931 0.000) 2.730 5.740 ( -2.771 2.771 0.000) 3.919 5.866 ( -0.857 0.857 0.000) 1.212 6.155 ( -2.354 2.354 0.000) 3.329 6.501 ( 1.585 -1.585 0.000) 2.241 6.516 ( -0.336 0.336 0.000) 0.476 ======================= Grid point 28 (18/29) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 0.000 -0.000 3.602) 3.602 0.982 ( 0.000 -0.000 3.602) 3.602 1.237 ( 0.000 -0.000 7.395) 7.395 1.237 ( 0.000 -0.000 7.395) 7.395 1.374 ( 0.000 -0.000 6.680) 6.680 1.594 ( -0.000 0.000 -3.115) 3.115 1.727 ( 0.000 -0.000 14.141) 14.141 1.854 ( 0.000 -0.000 3.972) 3.972 1.854 ( 0.000 -0.000 3.972) 3.972 1.866 ( 0.000 -0.000 7.646) 7.646 2.093 ( 0.000 -0.000 21.746) 21.746 2.601 ( 0.000 -0.000 7.969) 7.969 2.601 ( 0.000 -0.000 7.969) 7.969 2.602 ( -0.000 0.000 -6.017) 6.017 3.256 ( 0.000 -0.000 2.290) 2.290 3.352 ( -0.000 0.000 -1.820) 1.820 3.485 ( -0.000 0.000 -5.152) 5.152 3.485 ( -0.000 0.000 -5.152) 5.152 3.633 ( -0.000 0.000 -11.283) 11.283 3.739 ( -0.000 0.000 -14.587) 14.587 4.071 ( 0.000 -0.000 2.909) 2.909 4.071 ( 0.000 -0.000 2.909) 2.909 4.256 ( 0.000 -0.000 12.485) 12.485 4.363 ( -0.000 0.000 -5.769) 5.769 4.363 ( -0.000 0.000 -5.769) 5.769 4.672 ( 0.000 -0.000 2.900) 2.900 4.672 ( 0.000 -0.000 2.900) 2.900 4.746 ( 0.000 -0.000 0.972) 0.972 4.746 ( 0.000 -0.000 0.972) 0.972 4.752 ( 0.000 -0.000 5.394) 5.394 4.811 ( -0.000 0.000 -9.268) 9.268 4.985 ( -0.000 0.000 -4.660) 4.660 5.145 ( 0.000 -0.000 10.493) 10.493 5.362 ( 0.000 -0.000 1.141) 1.141 5.537 ( 0.000 -0.000 2.792) 2.792 5.537 ( 0.000 -0.000 2.792) 2.792 5.766 ( -0.000 0.000 -5.175) 5.175 5.766 ( -0.000 0.000 -5.175) 5.175 5.814 ( 0.000 -0.000 3.364) 3.364 6.010 ( -0.000 0.000 -5.864) 5.864 6.515 ( 0.000 -0.000 1.897) 1.897 6.528 ( 0.000 -0.000 0.230) 0.230 ======================= Grid point 29 (19/29) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 2.274 -2.274 1.477) 3.538 1.088 ( -6.302 6.302 2.263) 9.196 1.285 ( 1.834 -1.834 4.913) 5.555 1.317 ( -0.957 0.957 4.846) 5.031 1.375 ( 6.382 -6.382 4.259) 9.980 1.514 ( 2.266 -2.266 -2.780) 4.242 1.779 ( 6.121 -6.121 7.496) 11.451 1.880 ( 1.907 -1.907 4.354) 5.122 1.885 ( 0.283 -0.283 1.559) 1.609 1.919 ( 0.784 -0.784 2.840) 3.049 2.379 ( -6.505 6.505 11.800) 14.962 2.463 ( 3.618 -3.618 1.817) 5.430 2.771 ( -5.687 5.687 -0.800) 8.083 2.797 ( -9.381 9.381 6.442) 14.748 3.281 ( 9.399 -9.399 -8.243) 15.641 3.282 ( 0.205 -0.205 -0.099) 0.306 3.345 ( -1.401 1.401 -2.825) 3.451 3.453 ( -3.276 3.276 -3.202) 5.632 3.564 ( -2.197 2.197 -3.777) 4.891 3.655 ( -3.488 3.488 -9.314) 10.540 4.068 ( 4.471 -4.471 5.890) 8.641 4.116 ( 0.860 -0.860 4.984) 5.130 4.255 ( 3.195 -3.195 -5.933) 7.458 4.290 ( 0.274 -0.274 -5.445) 5.458 4.444 ( -2.824 2.824 11.718) 12.380 4.655 ( 1.259 -1.259 -3.243) 3.699 4.694 ( 0.341 -0.341 1.702) 1.769 4.739 ( 0.527 -0.527 0.792) 1.087 4.744 ( 1.054 -1.054 0.445) 1.555 4.766 ( -2.767 2.767 -5.494) 6.745 4.800 ( 1.502 -1.502 5.079) 5.505 4.931 ( -0.351 0.351 -4.617) 4.644 5.234 ( 2.108 -2.108 6.700) 7.334 5.310 ( 3.073 -3.073 0.858) 4.429 5.580 ( -0.537 0.537 3.716) 3.793 5.620 ( -2.997 2.997 0.964) 4.346 5.701 ( 0.689 -0.689 -5.004) 5.098 5.718 ( -0.740 0.740 -2.496) 2.707 5.851 ( 0.107 -0.107 3.148) 3.152 5.968 ( -2.100 2.100 -5.735) 6.458 6.526 ( 0.347 -0.347 0.501) 0.701 6.532 ( -0.050 0.050 0.530) 0.534 ======================= Grid point 30 (20/29) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 3.671 -3.671 0.000) 5.192 1.201 ( 9.491 -9.491 0.000) 13.423 1.260 ( -6.615 6.615 0.000) 9.356 1.266 ( 2.649 -2.649 0.000) 3.746 1.361 ( -0.061 0.061 0.000) 0.086 1.466 ( 1.505 -1.505 0.000) 2.128 1.669 ( 7.477 -7.477 0.000) 10.573 1.848 ( 1.852 -1.852 0.000) 2.619 1.869 ( 1.759 -1.759 0.000) 2.488 1.887 ( 2.792 -2.792 0.000) 3.948 2.438 ( 2.147 -2.147 0.000) 3.036 2.581 ( -6.211 6.211 0.000) 8.784 2.896 ( -7.787 7.787 0.000) 11.013 2.983 ( 12.321 -12.321 0.000) 17.425 3.097 ( -13.183 13.183 0.000) 18.644 3.225 ( 2.841 -2.841 0.000) 4.017 3.381 ( -2.467 2.467 0.000) 3.489 3.537 ( -4.217 4.217 0.000) 5.964 3.605 ( 0.923 -0.923 0.000) 1.305 3.666 ( -4.172 4.172 0.000) 5.901 3.979 ( 6.752 -6.752 0.000) 9.549 4.111 ( 1.242 -1.242 0.000) 1.757 4.155 ( 0.986 -0.986 0.000) 1.394 4.271 ( -1.100 1.100 0.000) 1.556 4.584 ( -0.893 0.893 0.000) 1.263 4.608 ( -1.188 1.188 0.000) 1.680 4.688 ( 1.537 -1.537 0.000) 2.173 4.708 ( 2.359 -2.359 0.000) 3.336 4.726 ( 1.218 -1.218 0.000) 1.723 4.757 ( 4.025 -4.025 0.000) 5.692 4.798 ( -3.300 3.300 0.000) 4.667 4.942 ( -2.400 2.400 0.000) 3.394 5.185 ( 3.833 -3.833 0.000) 5.420 5.269 ( 2.492 -2.492 0.000) 3.525 5.633 ( 1.504 -1.504 0.000) 2.127 5.640 ( -1.648 1.648 0.000) 2.330 5.669 ( -1.725 1.725 0.000) 2.439 5.738 ( -1.006 1.006 0.000) 1.423 5.859 ( 0.833 -0.833 0.000) 1.178 6.004 ( -4.080 4.080 0.000) 5.770 6.519 ( 0.418 -0.418 0.000) 0.591 6.534 ( 0.143 -0.143 0.000) 0.202 ======================= Grid point 40 (21/29) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 0.000 -0.000 0.000) 0.000 1.017 ( 0.000 -0.000 0.000) 0.000 1.328 ( 0.000 -0.000 0.000) 0.000 1.328 ( 0.000 -0.000 0.000) 0.000 1.504 ( -0.000 0.000 -5.078) 5.078 1.504 ( 0.000 -0.000 5.078) 5.078 1.896 ( 0.000 -0.000 0.000) 0.000 1.896 ( 0.000 -0.000 0.000) 0.000 1.945 ( -0.000 0.000 -2.813) 2.813 1.945 ( 0.000 -0.000 2.813) 2.813 2.434 ( -0.000 0.000 -9.736) 9.736 2.434 ( 0.000 -0.000 9.736) 9.736 2.722 ( 0.000 -0.000 0.000) 0.000 2.722 ( 0.000 -0.000 0.000) 0.000 3.307 ( -0.000 0.000 -2.276) 2.276 3.307 ( 0.000 -0.000 2.276) 2.276 3.376 ( 0.000 -0.000 0.000) 0.000 3.376 ( 0.000 -0.000 0.000) 0.000 3.509 ( -0.000 0.000 -3.334) 3.334 3.509 ( 0.000 -0.000 3.334) 3.334 4.179 ( 0.000 -0.000 0.000) 0.000 4.179 ( 0.000 -0.000 0.000) 0.000 4.242 ( 0.000 -0.000 0.000) 0.000 4.242 ( 0.000 -0.000 0.000) 0.000 4.557 ( -0.000 0.000 -13.301) 13.301 4.557 ( 0.000 -0.000 13.301) 13.301 4.707 ( 0.000 -0.000 0.000) 0.000 4.707 ( 0.000 -0.000 0.000) 0.000 4.759 ( 0.000 -0.000 0.000) 0.000 4.759 ( 0.000 -0.000 0.000) 0.000 4.873 ( -0.000 0.000 -5.459) 5.459 4.873 ( 0.000 -0.000 5.459) 5.459 5.329 ( -0.000 0.000 -5.007) 5.007 5.329 ( 0.000 -0.000 5.007) 5.007 5.602 ( -0.000 0.000 -0.000) 0.000 5.602 ( -0.000 0.000 -0.000) 0.000 5.673 ( 0.000 -0.000 0.000) 0.000 5.673 ( 0.000 -0.000 0.000) 0.000 5.891 ( -0.000 0.000 -4.398) 4.398 5.891 ( 0.000 -0.000 4.398) 4.398 6.534 ( -0.000 0.000 -0.001) 0.001 6.534 ( 0.000 -0.000 0.001) 0.001 ======================= Grid point 90 (22/29) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 0.000 -5.987 16.971) 17.997 0.928 ( 0.000 9.817 10.128) 14.105 0.990 ( -0.000 -5.879 4.311) 7.290 1.110 ( 0.000 1.502 7.015) 7.174 1.230 ( 0.000 1.778 3.430) 3.863 1.439 ( 0.000 -2.613 2.968) 3.954 1.545 ( -0.000 -5.629 -0.933) 5.706 1.660 ( 0.000 6.166 11.221) 12.803 1.706 ( 0.000 1.010 6.580) 6.657 1.785 ( 0.000 3.570 6.544) 7.454 1.844 ( 0.000 13.522 17.565) 22.166 2.372 ( -0.000 -3.967 0.698) 4.027 2.594 ( 0.000 10.053 6.351) 11.891 2.834 ( 0.000 10.744 4.750) 11.747 3.273 ( 0.000 4.669 0.834) 4.743 3.411 ( 0.000 1.353 2.685) 3.007 3.446 ( 0.000 0.427 6.275) 6.289 3.471 ( 0.000 3.072 1.015) 3.235 3.695 ( 0.000 -2.171 5.249) 5.680 3.888 ( -0.000 -9.688 -9.844) 13.811 3.978 ( -0.000 -9.639 -8.775) 13.035 4.279 ( -0.000 5.270 -9.767) 11.098 4.288 ( -0.000 2.656 -6.150) 6.699 4.407 ( -0.000 -4.369 -5.085) 6.704 4.481 ( -0.000 1.306 -3.073) 3.339 4.564 ( 0.000 -2.902 3.570) 4.601 4.596 ( 0.000 -0.155 4.014) 4.017 4.639 ( 0.000 -0.435 3.888) 3.913 4.674 ( -0.000 -2.930 1.788) 3.432 4.697 ( -0.000 -1.123 1.081) 1.558 4.924 ( 0.000 4.126 5.226) 6.658 5.036 ( -0.000 0.216 -2.277) 2.287 5.058 ( -0.000 -1.088 -2.905) 3.102 5.196 ( -0.000 -5.752 1.342) 5.906 5.529 ( 0.000 2.072 0.330) 2.098 5.627 ( 0.000 6.218 0.743) 6.262 5.696 ( 0.000 -1.223 4.226) 4.400 5.811 ( -0.000 -3.530 -2.793) 4.501 5.872 ( -0.000 0.374 -2.241) 2.272 6.161 ( -0.000 1.580 -4.058) 4.355 6.466 ( 0.000 1.357 3.097) 3.382 6.527 ( -0.000 -0.461 -0.537) 0.708 ======================= Grid point 91 (23/29) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( -1.239 -3.470 14.196) 14.667 0.937 ( 7.588 -2.823 6.013) 10.084 1.083 ( 3.592 4.566 5.177) 7.781 1.220 ( 5.087 2.832 10.741) 12.218 1.251 ( 4.573 1.610 2.256) 5.347 1.434 ( -1.014 -3.406 0.705) 3.623 1.504 ( 0.587 -1.824 2.964) 3.529 1.759 ( -1.233 1.723 3.288) 3.911 1.808 ( -3.332 0.586 4.758) 5.838 1.872 ( -0.780 1.197 2.482) 2.864 2.305 ( 4.121 0.909 4.911) 6.475 2.306 ( -7.288 14.429 16.333) 22.979 2.818 ( -9.944 5.560 3.715) 11.983 3.000 ( -1.405 9.407 2.891) 9.941 3.265 ( 2.790 -6.709 -7.313) 10.309 3.399 ( 5.027 2.394 -3.342) 6.494 3.475 ( -0.850 2.970 -3.310) 4.528 3.511 ( -2.743 1.196 -0.423) 3.022 3.638 ( 1.751 -6.274 -2.580) 7.006 3.676 ( 8.840 -4.279 4.653) 10.867 3.936 ( -11.325 -4.285 -1.720) 12.230 4.190 ( 1.050 1.089 -9.518) 9.637 4.276 ( 1.217 -0.896 -2.794) 3.176 4.319 ( -2.246 -2.261 -1.852) 3.686 4.464 ( 2.488 4.395 -1.712) 5.333 4.578 ( 0.092 -1.364 2.187) 2.579 4.631 ( 2.511 -0.374 4.816) 5.445 4.663 ( 1.649 -1.271 3.473) 4.050 4.666 ( 0.593 -1.278 2.414) 2.795 4.700 ( -0.037 -0.612 0.894) 1.084 4.940 ( -0.930 -0.466 -3.087) 3.257 5.017 ( -0.447 -0.204 -3.219) 3.256 5.052 ( 5.213 0.468 5.247) 7.411 5.202 ( -5.158 -1.064 1.741) 5.547 5.554 ( 0.535 1.992 0.846) 2.229 5.669 ( 2.887 1.092 2.715) 4.111 5.732 ( -1.735 0.129 -0.689) 1.871 5.752 ( -1.593 -1.997 -2.095) 3.304 5.843 ( 1.936 0.437 -1.167) 2.303 6.139 ( -2.533 0.685 -4.654) 5.343 6.506 ( -0.115 0.856 1.550) 1.774 6.519 ( -0.196 -0.319 -0.053) 0.378 ======================= Grid point 92 (24/29) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 7.749 -0.000 7.749) 10.958 0.915 ( 6.008 0.000 6.008) 8.497 1.092 ( 5.516 -0.000 5.516) 7.801 1.248 ( 3.887 -0.000 3.887) 5.496 1.269 ( 9.574 0.000 9.574) 13.540 1.424 ( -1.102 0.000 -1.102) 1.558 1.515 ( 2.588 0.000 2.588) 3.660 1.809 ( 0.053 0.000 0.053) 0.075 1.849 ( 0.708 -0.000 0.708) 1.001 1.893 ( -1.460 -0.000 -1.460) 2.065 2.271 ( 6.287 0.000 6.287) 8.892 2.716 ( -3.260 -0.000 -3.260) 4.610 2.875 ( -1.394 0.000 -1.394) 1.972 3.031 ( -1.521 0.000 -1.521) 2.152 3.106 ( 1.224 0.000 1.224) 1.731 3.397 ( -5.276 0.000 -5.276) 7.462 3.421 ( -0.251 -0.000 -0.251) 0.354 3.540 ( -0.684 -0.000 -0.684) 0.968 3.576 ( 1.662 -0.000 1.662) 2.351 3.653 ( 6.386 0.000 6.386) 9.031 4.003 ( -6.553 0.000 -6.553) 9.267 4.104 ( -4.343 0.000 -4.343) 6.142 4.229 ( -1.725 0.000 -1.725) 2.440 4.322 ( -0.767 0.000 -0.767) 1.085 4.489 ( 2.412 -0.000 2.412) 3.411 4.562 ( 2.419 0.000 2.419) 3.422 4.646 ( 2.767 0.000 2.767) 3.913 4.662 ( 2.355 -0.000 2.355) 3.330 4.671 ( 1.935 0.000 1.935) 2.737 4.703 ( 0.839 0.000 0.839) 1.186 4.924 ( -2.916 0.000 -2.916) 4.123 4.999 ( -2.225 0.000 -2.225) 3.147 5.048 ( 4.980 0.000 4.980) 7.042 5.249 ( -1.036 0.000 -1.036) 1.465 5.570 ( 0.865 0.000 0.865) 1.223 5.669 ( 2.604 0.000 2.604) 3.683 5.719 ( -1.791 0.000 -1.791) 2.533 5.755 ( -0.871 0.000 -0.871) 1.231 5.827 ( 0.456 0.000 0.456) 0.645 6.131 ( -4.248 0.000 -4.248) 6.008 6.515 ( -0.062 -0.000 -0.062) 0.087 6.524 ( 0.348 0.000 0.348) 0.493 ======================= Grid point 100 (25/29) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 0.000 0.086 8.113) 8.113 1.051 ( 0.000 5.738 2.780) 6.376 1.148 ( 0.000 -7.058 9.668) 11.970 1.294 ( 0.000 4.489 6.382) 7.803 1.306 ( 0.000 -3.126 3.783) 4.907 1.482 ( -0.000 -7.877 -2.564) 8.284 1.650 ( 0.000 -4.843 11.809) 12.763 1.795 ( 0.000 -1.529 4.191) 4.461 1.852 ( 0.000 -0.997 5.617) 5.705 1.889 ( 0.000 0.818 2.225) 2.371 2.284 ( 0.000 13.452 17.488) 22.063 2.423 ( -0.000 -4.167 3.901) 5.709 2.721 ( 0.000 7.392 5.169) 9.020 2.884 ( 0.000 12.591 0.583) 12.604 3.268 ( -0.000 -2.417 -2.579) 3.534 3.391 ( -0.000 0.906 -5.895) 5.964 3.425 ( -0.000 -0.537 -5.347) 5.374 3.428 ( -0.000 -1.219 -3.775) 3.967 3.636 ( -0.000 -1.180 -6.266) 6.376 3.773 ( -0.000 1.500 -4.458) 4.704 3.948 ( -0.000 -7.687 4.609) 8.963 4.101 ( -0.000 1.224 -2.782) 3.039 4.285 ( -0.000 -4.956 -5.673) 7.533 4.306 ( 0.000 1.231 4.278) 4.452 4.409 ( 0.000 4.750 -0.610) 4.789 4.624 ( -0.000 -3.242 1.471) 3.560 4.686 ( 0.000 1.055 3.524) 3.678 4.718 ( -0.000 -1.826 0.852) 2.015 4.722 ( 0.000 -1.578 1.937) 2.498 4.741 ( 0.000 -0.975 5.280) 5.369 4.861 ( -0.000 2.203 -7.153) 7.485 4.975 ( -0.000 -0.654 -4.524) 4.571 5.156 ( 0.000 1.206 8.276) 8.363 5.243 ( -0.000 -6.420 2.568) 6.914 5.553 ( 0.000 1.317 2.033) 2.423 5.647 ( 0.000 5.668 0.969) 5.750 5.733 ( -0.000 -2.388 -4.086) 4.733 5.745 ( -0.000 -1.331 -0.826) 1.567 5.837 ( 0.000 1.310 0.692) 1.482 6.044 ( -0.000 2.079 -6.244) 6.581 6.517 ( 0.000 0.235 1.452) 1.471 6.523 ( -0.000 -0.366 0.241) 0.438 ======================= Grid point 101 (26/29) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 10.036 4.326 2.468) 11.203 1.153 ( 4.121 -8.079 9.539) 13.162 1.194 ( -2.330 0.681 5.720) 6.214 1.275 ( 1.369 0.028 -0.569) 1.483 1.355 ( 0.391 1.339 -0.327) 1.433 1.410 ( -4.275 -4.328 -1.429) 6.249 1.665 ( 8.625 -3.510 8.284) 12.464 1.832 ( 0.161 -0.353 2.984) 3.009 1.871 ( 1.139 -0.834 -0.018) 1.412 1.882 ( -0.103 -2.098 -0.662) 2.202 2.425 ( 5.989 0.044 7.110) 9.296 2.581 ( -6.139 8.744 3.152) 11.139 2.866 ( -5.941 1.388 3.615) 7.091 3.003 ( 0.071 1.298 -6.370) 6.501 3.110 ( 2.730 0.160 1.506) 3.122 3.266 ( -0.841 -1.131 -8.613) 8.728 3.404 ( 0.496 2.658 -1.111) 2.924 3.493 ( -6.106 1.202 -0.865) 6.283 3.613 ( 1.555 1.430 1.948) 2.873 3.741 ( 1.316 2.604 -3.161) 4.302 3.934 ( -0.113 -4.721 2.005) 5.130 4.049 ( -1.817 -4.672 -2.726) 5.706 4.209 ( 2.026 0.408 -0.758) 2.201 4.298 ( -0.205 0.444 -2.794) 2.836 4.514 ( -1.019 2.650 5.952) 6.595 4.597 ( -0.749 -2.903 -0.705) 3.080 4.705 ( 0.972 -0.806 0.931) 1.569 4.715 ( 2.170 0.168 1.348) 2.560 4.725 ( 1.729 0.136 2.126) 2.744 4.756 ( 4.383 -1.864 3.795) 6.090 4.828 ( -2.920 1.807 -5.215) 6.244 4.937 ( -3.112 0.088 -3.415) 4.621 5.173 ( 4.818 -2.238 4.061) 6.687 5.249 ( -1.017 -1.612 1.297) 2.305 5.590 ( -0.145 0.319 2.403) 2.429 5.667 ( -0.991 -0.218 -3.487) 3.632 5.705 ( 0.859 1.854 0.059) 2.044 5.734 ( -0.821 0.248 -0.186) 0.878 5.856 ( 1.915 0.343 2.539) 3.199 6.018 ( -4.181 1.606 -5.326) 6.959 6.520 ( 0.442 -0.176 0.276) 0.550 6.530 ( -0.151 -0.128 0.329) 0.384 ======================= Grid point 102 (27/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 13.313 4.560 -0.000) 14.072 1.051 ( 8.241 -2.235 -0.000) 8.539 1.187 ( 2.683 -5.215 0.000) 5.865 1.321 ( -0.107 -2.964 0.000) 2.966 1.340 ( -2.365 1.778 0.000) 2.959 1.409 ( -0.775 -2.529 0.000) 2.645 1.573 ( 11.679 0.236 -0.000) 11.681 1.809 ( 2.999 -2.454 -0.000) 3.875 1.847 ( 3.351 -0.636 -0.000) 3.411 1.866 ( -0.222 2.254 -0.000) 2.265 2.400 ( 6.338 -1.102 -0.000) 6.434 2.585 ( 8.498 -11.241 0.000) 14.092 2.797 ( 1.839 -0.448 -0.000) 1.893 3.093 ( -7.489 4.318 0.000) 8.645 3.120 ( -0.155 -2.210 0.000) 2.216 3.343 ( -12.001 5.233 0.000) 13.092 3.429 ( -1.394 2.347 -0.000) 2.730 3.518 ( -2.985 -5.120 0.000) 5.927 3.597 ( 3.149 0.728 -0.000) 3.232 3.760 ( 2.112 3.065 -0.000) 3.722 3.854 ( 4.695 -1.569 -0.000) 4.951 4.076 ( -8.066 1.222 0.000) 8.158 4.216 ( -1.464 2.886 -0.000) 3.236 4.301 ( -0.104 1.183 -0.000) 1.187 4.536 ( 0.060 -5.904 0.000) 5.904 4.582 ( -0.629 -0.198 0.000) 0.659 4.688 ( 3.815 0.998 -0.000) 3.944 4.693 ( 1.702 -0.515 -0.000) 1.779 4.706 ( 6.080 1.345 -0.000) 6.227 4.719 ( 2.184 -0.470 -0.000) 2.234 4.861 ( -4.783 1.965 0.000) 5.171 4.969 ( -4.323 0.267 0.000) 4.331 5.151 ( 3.246 1.373 -0.000) 3.525 5.202 ( 4.237 -2.905 -0.000) 5.137 5.589 ( 0.800 -1.868 0.000) 2.032 5.681 ( -2.715 2.127 0.000) 3.449 5.714 ( 1.148 1.613 -0.000) 1.980 5.731 ( -0.113 -1.928 0.000) 1.931 5.854 ( 0.691 -0.187 -0.000) 0.716 6.062 ( -5.717 0.905 0.000) 5.788 6.516 ( 0.334 0.160 -0.000) 0.371 6.526 ( 0.569 -0.482 -0.000) 0.746 ======================= Grid point 109 (28/29) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 0.000 4.972 -0.143) 4.974 1.077 ( 0.000 4.972 0.143) 4.974 1.323 ( -0.000 -1.316 -3.996) 4.207 1.323 ( 0.000 -1.316 3.996) 4.207 1.400 ( 0.000 -7.439 -3.984) 8.439 1.400 ( 0.000 -7.439 3.984) 8.439 1.840 ( 0.000 -2.971 -1.456) 3.309 1.840 ( 0.000 -2.971 1.456) 3.309 1.906 ( 0.000 -2.952 -0.352) 2.973 1.906 ( 0.000 -2.952 0.352) 2.973 2.489 ( 0.000 4.270 -0.261) 4.278 2.489 ( 0.000 4.270 0.261) 4.278 2.842 ( 0.000 7.536 -5.198) 9.155 2.842 ( 0.000 7.536 5.198) 9.155 3.226 ( 0.000 -6.195 -3.595) 7.163 3.226 ( 0.000 -6.195 3.595) 7.163 3.385 ( 0.000 3.560 -0.216) 3.566 3.385 ( 0.000 3.560 0.216) 3.566 3.618 ( 0.000 5.830 -5.503) 8.017 3.618 ( 0.000 5.830 5.503) 8.017 4.077 ( -0.000 -8.020 -4.913) 9.405 4.077 ( -0.000 -8.020 4.913) 9.405 4.243 ( -0.000 0.775 -4.065) 4.138 4.243 ( 0.000 0.775 4.065) 4.138 4.570 ( -0.000 0.049 -8.015) 8.015 4.570 ( 0.000 0.049 8.015) 8.015 4.727 ( 0.000 0.724 -1.358) 1.539 4.727 ( 0.000 0.724 1.358) 1.539 4.746 ( -0.000 0.204 -1.366) 1.381 4.746 ( 0.000 0.204 1.366) 1.381 4.863 ( 0.000 -0.804 -5.320) 5.381 4.863 ( 0.000 -0.804 5.320) 5.381 5.272 ( 0.000 -3.565 -1.109) 3.733 5.272 ( 0.000 -3.565 1.109) 3.733 5.617 ( -0.000 0.434 -3.625) 3.651 5.617 ( 0.000 0.434 3.625) 3.651 5.700 ( 0.000 2.072 -1.604) 2.620 5.700 ( 0.000 2.072 1.604) 2.620 5.909 ( -0.000 1.304 -5.154) 5.316 5.909 ( 0.000 1.304 5.154) 5.316 6.530 ( 0.000 -0.271 -0.074) 0.280 6.530 ( 0.000 -0.271 0.074) 0.280 ======================= Grid point 180 (29/29) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 0.000 0.000 -5.919) 5.919 1.205 ( 0.000 0.000 5.919) 5.919 1.213 ( 0.000 -0.000 -5.910) 5.910 1.213 ( 0.000 -0.000 5.910) 5.910 1.326 ( 0.000 -0.000 -3.044) 3.044 1.326 ( 0.000 -0.000 3.044) 3.044 1.812 ( 0.000 0.000 -6.894) 6.894 1.812 ( 0.000 0.000 6.894) 6.894 1.860 ( 0.000 -0.000 -0.891) 0.891 1.860 ( 0.000 -0.000 0.891) 0.891 2.553 ( 0.000 0.000 -5.841) 5.841 2.553 ( 0.000 0.000 5.841) 5.841 2.933 ( 0.000 0.000 -5.662) 5.662 2.933 ( 0.000 -0.000 5.662) 5.662 3.150 ( 0.000 -0.000 -3.263) 3.263 3.150 ( 0.000 -0.000 3.263) 3.263 3.444 ( 0.000 -0.000 -2.668) 2.668 3.444 ( 0.000 -0.000 2.668) 2.668 3.699 ( 0.000 0.000 -5.218) 5.218 3.699 ( 0.000 0.000 5.218) 5.218 3.951 ( 0.000 -0.000 -3.917) 3.917 3.951 ( 0.000 -0.000 3.917) 3.917 4.256 ( 0.000 -0.000 -3.381) 3.381 4.256 ( 0.000 -0.000 3.381) 3.381 4.561 ( 0.000 0.000 -1.420) 1.420 4.561 ( 0.000 -0.000 1.420) 1.420 4.725 ( 0.000 -0.000 -0.782) 0.782 4.725 ( 0.000 -0.000 0.782) 0.782 4.767 ( 0.000 0.000 -2.634) 2.634 4.767 ( 0.000 -0.000 2.634) 2.634 4.849 ( 0.000 -0.000 -5.980) 5.980 4.849 ( 0.000 -0.000 5.980) 5.980 5.226 ( 0.000 -0.000 -2.092) 2.092 5.226 ( 0.000 -0.000 2.092) 2.092 5.620 ( 0.000 -0.000 -2.257) 2.257 5.620 ( 0.000 -0.000 2.257) 2.257 5.728 ( 0.000 -0.000 -0.186) 0.186 5.728 ( 0.000 -0.000 0.186) 0.186 5.928 ( 0.000 -0.000 -5.367) 5.367 5.928 ( 0.000 -0.000 5.367) 5.367 6.526 ( 0.000 -0.000 -0.379) 0.379 6.526 ( 0.000 -0.000 0.379) 0.379 =================== 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 10.0 153.718 153.718 153.718 -0.000 -0.000 0.000 3/21504 20.0 72.189 72.189 72.189 -0.000 -0.000 0.000 3/21504 30.0 40.330 40.330 40.330 -0.000 -0.000 0.000 3/21504 40.0 25.359 25.359 25.359 -0.000 -0.000 0.000 3/21504 50.0 17.655 17.655 17.655 -0.000 -0.000 0.000 3/21504 60.0 13.282 13.282 13.282 -0.000 -0.000 0.000 3/21504 70.0 10.568 10.568 10.568 -0.000 -0.000 0.000 3/21504 80.0 8.757 8.757 8.757 -0.000 -0.000 0.000 3/21504 90.0 7.475 7.475 7.475 -0.000 -0.000 0.000 3/21504 100.0 6.524 6.524 6.524 -0.000 -0.000 0.000 3/21504 110.0 5.793 5.793 5.793 -0.000 -0.000 0.000 3/21504 120.0 5.213 5.213 5.213 -0.000 -0.000 0.000 3/21504 130.0 4.742 4.742 4.742 -0.000 -0.000 0.000 3/21504 140.0 4.351 4.351 4.351 -0.000 -0.000 0.000 3/21504 150.0 4.022 4.022 4.022 -0.000 -0.000 0.000 3/21504 160.0 3.741 3.741 3.741 -0.000 -0.000 0.000 3/21504 170.0 3.497 3.497 3.497 -0.000 -0.000 0.000 3/21504 180.0 3.285 3.285 3.285 -0.000 -0.000 0.000 3/21504 190.0 3.097 3.097 3.097 -0.000 -0.000 0.000 3/21504 200.0 2.930 2.930 2.930 -0.000 -0.000 0.000 3/21504 210.0 2.781 2.781 2.781 -0.000 -0.000 0.000 3/21504 220.0 2.647 2.647 2.647 -0.000 -0.000 0.000 3/21504 230.0 2.525 2.525 2.525 -0.000 -0.000 0.000 3/21504 240.0 2.414 2.414 2.414 -0.000 -0.000 0.000 3/21504 250.0 2.313 2.313 2.313 -0.000 -0.000 0.000 3/21504 260.0 2.220 2.220 2.220 -0.000 -0.000 0.000 3/21504 270.0 2.134 2.134 2.134 -0.000 -0.000 0.000 3/21504 280.0 2.055 2.055 2.055 -0.000 -0.000 0.000 3/21504 290.0 1.982 1.982 1.982 -0.000 -0.000 0.000 3/21504 300.0 1.913 1.913 1.913 -0.000 -0.000 0.000 3/21504 310.0 1.850 1.850 1.850 -0.000 -0.000 0.000 3/21504 320.0 1.790 1.790 1.790 -0.000 -0.000 0.000 3/21504 330.0 1.735 1.735 1.735 -0.000 -0.000 0.000 3/21504 340.0 1.682 1.682 1.682 -0.000 -0.000 0.000 3/21504 350.0 1.633 1.633 1.633 -0.000 -0.000 0.000 3/21504 360.0 1.587 1.587 1.587 -0.000 -0.000 0.000 3/21504 370.0 1.543 1.543 1.543 -0.000 -0.000 0.000 3/21504 380.0 1.501 1.501 1.501 -0.000 -0.000 0.000 3/21504 390.0 1.462 1.462 1.462 -0.000 -0.000 0.000 3/21504 400.0 1.425 1.425 1.425 -0.000 -0.000 0.000 3/21504 410.0 1.390 1.390 1.390 -0.000 -0.000 0.000 3/21504 420.0 1.356 1.356 1.356 -0.000 -0.000 0.000 3/21504 430.0 1.324 1.324 1.324 -0.000 -0.000 0.000 3/21504 440.0 1.294 1.294 1.294 -0.000 -0.000 0.000 3/21504 450.0 1.264 1.264 1.264 -0.000 -0.000 0.000 3/21504 460.0 1.237 1.237 1.237 -0.000 -0.000 0.000 3/21504 470.0 1.210 1.210 1.210 -0.000 -0.000 0.000 3/21504 480.0 1.184 1.184 1.184 -0.000 -0.000 0.000 3/21504 490.0 1.160 1.160 1.160 -0.000 -0.000 0.000 3/21504 500.0 1.137 1.137 1.137 -0.000 -0.000 0.000 3/21504 510.0 1.114 1.114 1.114 -0.000 -0.000 0.000 3/21504 520.0 1.092 1.092 1.092 -0.000 -0.000 0.000 3/21504 530.0 1.072 1.072 1.072 -0.000 -0.000 0.000 3/21504 540.0 1.052 1.052 1.052 -0.000 -0.000 0.000 3/21504 550.0 1.032 1.032 1.032 -0.000 -0.000 0.000 3/21504 560.0 1.014 1.014 1.014 -0.000 -0.000 0.000 3/21504 570.0 0.996 0.996 0.996 -0.000 -0.000 0.000 3/21504 580.0 0.978 0.978 0.978 -0.000 -0.000 0.000 3/21504 590.0 0.962 0.962 0.962 -0.000 -0.000 0.000 3/21504 600.0 0.946 0.946 0.946 -0.000 -0.000 0.000 3/21504 610.0 0.930 0.930 0.930 -0.000 -0.000 0.000 3/21504 620.0 0.915 0.915 0.915 -0.000 -0.000 0.000 3/21504 630.0 0.900 0.900 0.900 -0.000 -0.000 0.000 3/21504 640.0 0.886 0.886 0.886 -0.000 -0.000 0.000 3/21504 650.0 0.872 0.872 0.872 -0.000 -0.000 0.000 3/21504 660.0 0.859 0.859 0.859 -0.000 -0.000 0.000 3/21504 670.0 0.846 0.846 0.846 -0.000 -0.000 0.000 3/21504 680.0 0.834 0.834 0.834 -0.000 -0.000 0.000 3/21504 690.0 0.822 0.822 0.822 -0.000 -0.000 0.000 3/21504 700.0 0.810 0.810 0.810 -0.000 -0.000 0.000 3/21504 710.0 0.798 0.798 0.798 -0.000 -0.000 0.000 3/21504 720.0 0.787 0.787 0.787 -0.000 -0.000 0.000 3/21504 730.0 0.776 0.776 0.776 -0.000 -0.000 0.000 3/21504 740.0 0.766 0.766 0.766 -0.000 -0.000 0.000 3/21504 750.0 0.756 0.756 0.756 -0.000 -0.000 0.000 3/21504 760.0 0.746 0.746 0.746 -0.000 -0.000 0.000 3/21504 770.0 0.736 0.736 0.736 -0.000 -0.000 0.000 3/21504 780.0 0.726 0.726 0.726 -0.000 -0.000 0.000 3/21504 790.0 0.717 0.717 0.717 -0.000 -0.000 0.000 3/21504 800.0 0.708 0.708 0.708 -0.000 -0.000 0.000 3/21504 810.0 0.699 0.699 0.699 -0.000 -0.000 0.000 3/21504 820.0 0.691 0.691 0.691 -0.000 -0.000 0.000 3/21504 830.0 0.683 0.683 0.683 -0.000 -0.000 0.000 3/21504 840.0 0.674 0.674 0.674 -0.000 -0.000 0.000 3/21504 850.0 0.666 0.666 0.666 -0.000 -0.000 0.000 3/21504 860.0 0.659 0.659 0.659 -0.000 -0.000 0.000 3/21504 870.0 0.651 0.651 0.651 -0.000 -0.000 0.000 3/21504 880.0 0.644 0.644 0.644 -0.000 -0.000 0.000 3/21504 890.0 0.636 0.636 0.636 -0.000 -0.000 0.000 3/21504 900.0 0.629 0.629 0.629 -0.000 -0.000 0.000 3/21504 910.0 0.622 0.622 0.622 -0.000 -0.000 0.000 3/21504 920.0 0.616 0.616 0.616 -0.000 -0.000 0.000 3/21504 930.0 0.609 0.609 0.609 -0.000 -0.000 0.000 3/21504 940.0 0.602 0.602 0.602 -0.000 -0.000 0.000 3/21504 950.0 0.596 0.596 0.596 -0.000 -0.000 0.000 3/21504 960.0 0.590 0.590 0.590 -0.000 -0.000 0.000 3/21504 970.0 0.584 0.584 0.584 -0.000 -0.000 0.000 3/21504 980.0 0.578 0.578 0.578 -0.000 -0.000 0.000 3/21504 990.0 0.572 0.572 0.572 -0.000 -0.000 0.000 3/21504 1000.0 0.566 0.566 0.566 -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 05:09:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|