----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:02:49]------------------------- 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 5.288017910000000 5.288017910000000 b 5.288017910000000 0.000000000000000 5.288017910000000 c 5.288017910000000 5.288017910000000 0.000000000000000 Atomic positions (fractional): *1 S 0.37116112333105 0.88651663000684 0.37116112333105 32.065 2 S 0.87883887666895 0.87883887666895 0.36348336999316 32.065 3 S 0.36348336999316 0.87883887666895 0.87883887666895 32.065 4 S 0.87883887666895 0.87883887666895 0.87883887666895 32.065 5 S 0.88651663000684 0.37116112333105 0.37116112333105 32.065 6 S 0.37116112333105 0.37116112333105 0.37116112333105 32.065 7 S 0.87883887666895 0.36348336999316 0.87883887666895 32.065 8 S 0.37116112333105 0.37116112333105 0.88651663000684 32.065 *9 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 10 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 *11 In 0.12500000000000 0.12500000000000 0.62500000000000 114.818 12 In 0.12500000000000 0.62500000000000 0.12500000000000 114.818 13 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 14 In 0.62500000000000 0.12500000000000 0.12500000000000 114.818 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.576035820000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.576035820000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.576035820000000 Atomic positions (fractional): *1 S 0.12883887666895 0.87116112333105 0.62883887666895 32.065 > 1 2 S 0.12116112333105 0.12116112333105 0.87883887666895 32.065 > 2 3 S 0.37883887666895 0.12116112333105 0.62116112333105 32.065 > 3 4 S 0.37883887666895 0.37883887666895 0.87883887666895 32.065 > 4 5 S 0.87116112333105 0.12883887666895 0.62883887666895 32.065 > 5 6 S 0.37116112333105 0.87116112333105 0.87116112333105 32.065 > 6 7 S 0.12116112333105 0.37883887666895 0.62116112333105 32.065 > 7 8 S 0.62883887666895 0.12883887666895 0.87116112333105 32.065 > 8 9 S 0.12883887666895 0.37116112333105 0.12883887666895 32.065 > 1 10 S 0.12116112333105 0.62116112333105 0.37883887666895 32.065 > 2 11 S 0.37883887666895 0.62116112333105 0.12116112333105 32.065 > 3 12 S 0.37883887666895 0.87883887666895 0.37883887666895 32.065 > 4 13 S 0.87116112333105 0.62883887666895 0.12883887666895 32.065 > 5 14 S 0.37116112333105 0.37116112333105 0.37116112333105 32.065 > 6 15 S 0.12116112333105 0.87883887666895 0.12116112333105 32.065 > 7 16 S 0.62883887666895 0.62883887666895 0.37116112333105 32.065 > 8 17 S 0.62883887666895 0.87116112333105 0.12883887666895 32.065 > 1 18 S 0.62116112333105 0.12116112333105 0.37883887666895 32.065 > 2 19 S 0.87883887666895 0.12116112333105 0.12116112333105 32.065 > 3 20 S 0.87883887666895 0.37883887666895 0.37883887666895 32.065 > 4 21 S 0.37116112333105 0.12883887666895 0.12883887666895 32.065 > 5 22 S 0.87116112333105 0.87116112333105 0.37116112333105 32.065 > 6 23 S 0.62116112333105 0.37883887666895 0.12116112333105 32.065 > 7 24 S 0.12883887666895 0.12883887666895 0.37116112333105 32.065 > 8 25 S 0.62883887666895 0.37116112333105 0.62883887666895 32.065 > 1 26 S 0.62116112333105 0.62116112333105 0.87883887666895 32.065 > 2 27 S 0.87883887666895 0.62116112333105 0.62116112333105 32.065 > 3 28 S 0.87883887666895 0.87883887666895 0.87883887666895 32.065 > 4 29 S 0.37116112333105 0.62883887666895 0.62883887666895 32.065 > 5 30 S 0.87116112333105 0.37116112333105 0.87116112333105 32.065 > 6 31 S 0.62116112333105 0.87883887666895 0.62116112333105 32.065 > 7 32 S 0.12883887666895 0.62883887666895 0.87116112333105 32.065 > 8 *33 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 9 34 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 10 35 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 9 36 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 10 37 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 9 38 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 10 39 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 9 40 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 10 *41 In 0.37500000000000 0.87500000000000 0.62500000000000 114.818 > 11 42 In 0.37500000000000 0.62500000000000 0.87500000000000 114.818 > 12 43 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 > 13 44 In 0.12500000000000 0.87500000000000 0.87500000000000 114.818 > 14 45 In 0.37500000000000 0.37500000000000 0.12500000000000 114.818 > 11 46 In 0.37500000000000 0.12500000000000 0.37500000000000 114.818 > 12 47 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 > 13 48 In 0.12500000000000 0.37500000000000 0.37500000000000 114.818 > 14 49 In 0.87500000000000 0.87500000000000 0.12500000000000 114.818 > 11 50 In 0.87500000000000 0.62500000000000 0.37500000000000 114.818 > 12 51 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 > 13 52 In 0.62500000000000 0.87500000000000 0.37500000000000 114.818 > 14 53 In 0.87500000000000 0.37500000000000 0.62500000000000 114.818 > 11 54 In 0.87500000000000 0.12500000000000 0.87500000000000 114.818 > 12 55 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 > 13 56 In 0.62500000000000 0.37500000000000 0.87500000000000 114.818 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.576035820000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.576035820000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.576035820000000 Atomic positions (fractional): *1 S 0.12883887666895 0.87116112333105 0.62883887666895 32.065 > 1 2 S 0.12116112333105 0.12116112333105 0.87883887666895 32.065 > 2 3 S 0.37883887666895 0.12116112333105 0.62116112333105 32.065 > 3 4 S 0.37883887666895 0.37883887666895 0.87883887666895 32.065 > 4 5 S 0.87116112333105 0.12883887666895 0.62883887666895 32.065 > 5 6 S 0.37116112333105 0.87116112333105 0.87116112333105 32.065 > 6 7 S 0.12116112333105 0.37883887666895 0.62116112333105 32.065 > 7 8 S 0.62883887666895 0.12883887666895 0.87116112333105 32.065 > 8 9 S 0.12883887666895 0.37116112333105 0.12883887666895 32.065 > 1 10 S 0.12116112333105 0.62116112333105 0.37883887666895 32.065 > 2 11 S 0.37883887666895 0.62116112333105 0.12116112333105 32.065 > 3 12 S 0.37883887666895 0.87883887666895 0.37883887666895 32.065 > 4 13 S 0.87116112333105 0.62883887666895 0.12883887666895 32.065 > 5 14 S 0.37116112333105 0.37116112333105 0.37116112333105 32.065 > 6 15 S 0.12116112333105 0.87883887666895 0.12116112333105 32.065 > 7 16 S 0.62883887666895 0.62883887666895 0.37116112333105 32.065 > 8 17 S 0.62883887666895 0.87116112333105 0.12883887666895 32.065 > 1 18 S 0.62116112333105 0.12116112333105 0.37883887666895 32.065 > 2 19 S 0.87883887666895 0.12116112333105 0.12116112333105 32.065 > 3 20 S 0.87883887666895 0.37883887666895 0.37883887666895 32.065 > 4 21 S 0.37116112333105 0.12883887666895 0.12883887666895 32.065 > 5 22 S 0.87116112333105 0.87116112333105 0.37116112333105 32.065 > 6 23 S 0.62116112333105 0.37883887666895 0.12116112333105 32.065 > 7 24 S 0.12883887666895 0.12883887666895 0.37116112333105 32.065 > 8 25 S 0.62883887666895 0.37116112333105 0.62883887666895 32.065 > 1 26 S 0.62116112333105 0.62116112333105 0.87883887666895 32.065 > 2 27 S 0.87883887666895 0.62116112333105 0.62116112333105 32.065 > 3 28 S 0.87883887666895 0.87883887666895 0.87883887666895 32.065 > 4 29 S 0.37116112333105 0.62883887666895 0.62883887666895 32.065 > 5 30 S 0.87116112333105 0.37116112333105 0.87116112333105 32.065 > 6 31 S 0.62116112333105 0.87883887666895 0.62116112333105 32.065 > 7 32 S 0.12883887666895 0.62883887666895 0.87116112333105 32.065 > 8 *33 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 9 34 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 10 35 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 9 36 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 10 37 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 9 38 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 10 39 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 9 40 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 10 *41 In 0.37500000000000 0.87500000000000 0.62500000000000 114.818 > 11 42 In 0.37500000000000 0.62500000000000 0.87500000000000 114.818 > 12 43 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 > 13 44 In 0.12500000000000 0.87500000000000 0.87500000000000 114.818 > 14 45 In 0.37500000000000 0.37500000000000 0.12500000000000 114.818 > 11 46 In 0.37500000000000 0.12500000000000 0.37500000000000 114.818 > 12 47 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 > 13 48 In 0.12500000000000 0.37500000000000 0.37500000000000 114.818 > 14 49 In 0.87500000000000 0.87500000000000 0.12500000000000 114.818 > 11 50 In 0.87500000000000 0.62500000000000 0.37500000000000 114.818 > 12 51 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 > 13 52 In 0.62500000000000 0.87500000000000 0.37500000000000 114.818 > 14 53 In 0.87500000000000 0.37500000000000 0.62500000000000 114.818 > 11 54 In 0.87500000000000 0.12500000000000 0.87500000000000 114.818 > 12 55 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 > 13 56 In 0.62500000000000 0.37500000000000 0.87500000000000 114.818 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.5169323 0.0000000 0.0000000 0.0000000 7.5169323 0.0000000 0.0000000 0.0000000 7.5169323 -------------------------- Born effective charges -------------------------- 1 S -2.3188016 0.3353458 -0.3353458 0.3353458 -2.3188016 0.3353458 -0.3353458 0.3353458 -2.3188016 2 S -2.3188016 -0.3353458 0.3353458 -0.3353458 -2.3188016 0.3353458 0.3353458 0.3353458 -2.3188016 3 S -2.3188016 0.3353458 0.3353458 0.3353458 -2.3188016 -0.3353458 0.3353458 -0.3353458 -2.3188016 4 S -2.3188016 -0.3353458 -0.3353458 -0.3353458 -2.3188016 -0.3353458 -0.3353458 -0.3353458 -2.3188016 5 S -2.3188016 0.3353458 0.3353458 0.3353458 -2.3188016 -0.3353458 0.3353458 -0.3353458 -2.3188016 6 S -2.3188016 -0.3353458 -0.3353458 -0.3353458 -2.3188016 -0.3353458 -0.3353458 -0.3353458 -2.3188016 7 S -2.3188016 0.3353458 -0.3353458 0.3353458 -2.3188016 0.3353458 -0.3353458 0.3353458 -2.3188016 8 S -2.3188016 -0.3353458 0.3353458 -0.3353458 -2.3188016 0.3353458 0.3353458 0.3353458 -2.3188016 9 Zn 2.4391383 0.0000000 0.0000000 0.0000000 2.4391383 0.0000000 0.0000000 0.0000000 2.4391383 10 Zn 2.4391383 0.0000000 0.0000000 0.0000000 2.4391383 0.0000000 0.0000000 0.0000000 2.4391383 11 In 3.4180341 0.3244764 -0.3244764 0.3244764 3.4180341 -0.3244764 -0.3244764 -0.3244764 3.4180341 12 In 3.4180341 -0.3244764 0.3244764 -0.3244764 3.4180341 -0.3244764 0.3244764 -0.3244764 3.4180341 13 In 3.4180341 0.3244764 0.3244764 0.3244764 3.4180341 0.3244764 0.3244764 0.3244764 3.4180341 14 In 3.4180341 -0.3244764 -0.3244764 -0.3244764 3.4180341 0.3244764 -0.3244764 0.3244764 3.4180341 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.016 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.017 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:02:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:02:51]------------------------- 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 5.288017910000000 5.288017910000000 b 5.288017910000000 0.000000000000000 5.288017910000000 c 5.288017910000000 5.288017910000000 0.000000000000000 Atomic positions (fractional): 1 S 0.37116112333105 0.88651663000684 0.37116112333105 32.065 2 S 0.87883887666895 0.87883887666895 0.36348336999316 32.065 3 S 0.36348336999316 0.87883887666895 0.87883887666895 32.065 4 S 0.87883887666895 0.87883887666895 0.87883887666895 32.065 5 S 0.88651663000684 0.37116112333105 0.37116112333105 32.065 6 S 0.37116112333105 0.37116112333105 0.37116112333105 32.065 7 S 0.87883887666895 0.36348336999316 0.87883887666895 32.065 8 S 0.37116112333105 0.37116112333105 0.88651663000684 32.065 9 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 10 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 11 In 0.12500000000000 0.12500000000000 0.62500000000000 114.818 12 In 0.12500000000000 0.62500000000000 0.12500000000000 114.818 13 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 14 In 0.62500000000000 0.12500000000000 0.12500000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.576035820000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.576035820000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.576035820000000 Atomic positions (fractional): 1 S 0.12883887666895 0.87116112333105 0.62883887666895 32.065 > 1 2 S 0.12116112333105 0.12116112333105 0.87883887666895 32.065 > 2 3 S 0.37883887666895 0.12116112333105 0.62116112333105 32.065 > 3 4 S 0.37883887666895 0.37883887666895 0.87883887666895 32.065 > 4 5 S 0.87116112333105 0.12883887666895 0.62883887666895 32.065 > 5 6 S 0.37116112333105 0.87116112333105 0.87116112333105 32.065 > 6 7 S 0.12116112333105 0.37883887666895 0.62116112333105 32.065 > 7 8 S 0.62883887666895 0.12883887666895 0.87116112333105 32.065 > 8 9 S 0.12883887666895 0.37116112333105 0.12883887666895 32.065 > 1 10 S 0.12116112333105 0.62116112333105 0.37883887666895 32.065 > 2 11 S 0.37883887666895 0.62116112333105 0.12116112333105 32.065 > 3 12 S 0.37883887666895 0.87883887666895 0.37883887666895 32.065 > 4 13 S 0.87116112333105 0.62883887666895 0.12883887666895 32.065 > 5 14 S 0.37116112333105 0.37116112333105 0.37116112333105 32.065 > 6 15 S 0.12116112333105 0.87883887666895 0.12116112333105 32.065 > 7 16 S 0.62883887666895 0.62883887666895 0.37116112333105 32.065 > 8 17 S 0.62883887666895 0.87116112333105 0.12883887666895 32.065 > 1 18 S 0.62116112333105 0.12116112333105 0.37883887666895 32.065 > 2 19 S 0.87883887666895 0.12116112333105 0.12116112333105 32.065 > 3 20 S 0.87883887666895 0.37883887666895 0.37883887666895 32.065 > 4 21 S 0.37116112333105 0.12883887666895 0.12883887666895 32.065 > 5 22 S 0.87116112333105 0.87116112333105 0.37116112333105 32.065 > 6 23 S 0.62116112333105 0.37883887666895 0.12116112333105 32.065 > 7 24 S 0.12883887666895 0.12883887666895 0.37116112333105 32.065 > 8 25 S 0.62883887666895 0.37116112333105 0.62883887666895 32.065 > 1 26 S 0.62116112333105 0.62116112333105 0.87883887666895 32.065 > 2 27 S 0.87883887666895 0.62116112333105 0.62116112333105 32.065 > 3 28 S 0.87883887666895 0.87883887666895 0.87883887666895 32.065 > 4 29 S 0.37116112333105 0.62883887666895 0.62883887666895 32.065 > 5 30 S 0.87116112333105 0.37116112333105 0.87116112333105 32.065 > 6 31 S 0.62116112333105 0.87883887666895 0.62116112333105 32.065 > 7 32 S 0.12883887666895 0.62883887666895 0.87116112333105 32.065 > 8 33 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 33 34 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 34 35 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 33 36 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 34 37 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 33 38 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 34 39 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 33 40 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 34 41 In 0.37500000000000 0.87500000000000 0.62500000000000 114.818 > 41 42 In 0.37500000000000 0.62500000000000 0.87500000000000 114.818 > 42 43 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 > 43 44 In 0.12500000000000 0.87500000000000 0.87500000000000 114.818 > 44 45 In 0.37500000000000 0.37500000000000 0.12500000000000 114.818 > 41 46 In 0.37500000000000 0.12500000000000 0.37500000000000 114.818 > 42 47 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 > 43 48 In 0.12500000000000 0.37500000000000 0.37500000000000 114.818 > 44 49 In 0.87500000000000 0.87500000000000 0.12500000000000 114.818 > 41 50 In 0.87500000000000 0.62500000000000 0.37500000000000 114.818 > 42 51 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 > 43 52 In 0.62500000000000 0.87500000000000 0.37500000000000 114.818 > 44 53 In 0.87500000000000 0.37500000000000 0.62500000000000 114.818 > 41 54 In 0.87500000000000 0.12500000000000 0.87500000000000 114.818 > 42 55 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 > 43 56 In 0.62500000000000 0.37500000000000 0.87500000000000 114.818 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.5169323 0.0000000 0.0000000 0.0000000 7.5169323 0.0000000 0.0000000 0.0000000 7.5169323 -------------------------- Born effective charges -------------------------- 1 S -2.3188016 0.3353458 -0.3353458 0.3353458 -2.3188016 0.3353458 -0.3353458 0.3353458 -2.3188016 2 S -2.3188016 -0.3353458 0.3353458 -0.3353458 -2.3188016 0.3353458 0.3353458 0.3353458 -2.3188016 3 S -2.3188016 0.3353458 0.3353458 0.3353458 -2.3188016 -0.3353458 0.3353458 -0.3353458 -2.3188016 4 S -2.3188016 -0.3353458 -0.3353458 -0.3353458 -2.3188016 -0.3353458 -0.3353458 -0.3353458 -2.3188016 5 S -2.3188016 0.3353458 0.3353458 0.3353458 -2.3188016 -0.3353458 0.3353458 -0.3353458 -2.3188016 6 S -2.3188016 -0.3353458 -0.3353458 -0.3353458 -2.3188016 -0.3353458 -0.3353458 -0.3353458 -2.3188016 7 S -2.3188016 0.3353458 -0.3353458 0.3353458 -2.3188016 0.3353458 -0.3353458 0.3353458 -2.3188016 8 S -2.3188016 -0.3353458 0.3353458 -0.3353458 -2.3188016 0.3353458 0.3353458 0.3353458 -2.3188016 9 Zn 2.4391383 0.0000000 0.0000000 0.0000000 2.4391383 0.0000000 0.0000000 0.0000000 2.4391383 10 Zn 2.4391383 0.0000000 0.0000000 0.0000000 2.4391383 0.0000000 0.0000000 0.0000000 2.4391383 11 In 3.4180341 0.3244764 -0.3244764 0.3244764 3.4180341 -0.3244764 -0.3244764 -0.3244764 3.4180341 12 In 3.4180341 -0.3244764 0.3244764 -0.3244764 3.4180341 -0.3244764 0.3244764 -0.3244764 3.4180341 13 In 3.4180341 0.3244764 0.3244764 0.3244764 3.4180341 0.3244764 0.3244764 0.3244764 3.4180341 14 In 3.4180341 -0.3244764 -0.3244764 -0.3244764 3.4180341 0.3244764 -0.3244764 0.3244764 3.4180341 ---------------------------------------------------------------------------- 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: -0.00000004 (xyz) -0.00000004 (xyz) -0.00000004 (xzy) 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 05:02:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:02:54]------------------------- 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 5.288017910000000 5.288017910000000 b 5.288017910000000 0.000000000000000 5.288017910000000 c 5.288017910000000 5.288017910000000 0.000000000000000 Atomic positions (fractional): 1 S 0.37116112333105 0.88651663000684 0.37116112333105 32.065 2 S 0.87883887666895 0.87883887666895 0.36348336999316 32.065 3 S 0.36348336999316 0.87883887666895 0.87883887666895 32.065 4 S 0.87883887666895 0.87883887666895 0.87883887666895 32.065 5 S 0.88651663000684 0.37116112333105 0.37116112333105 32.065 6 S 0.37116112333105 0.37116112333105 0.37116112333105 32.065 7 S 0.87883887666895 0.36348336999316 0.87883887666895 32.065 8 S 0.37116112333105 0.37116112333105 0.88651663000684 32.065 9 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 10 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 11 In 0.12500000000000 0.12500000000000 0.62500000000000 114.818 12 In 0.12500000000000 0.62500000000000 0.12500000000000 114.818 13 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 14 In 0.62500000000000 0.12500000000000 0.12500000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.576035820000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.576035820000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.576035820000000 Atomic positions (fractional): 1 S 0.12883887666895 0.87116112333105 0.62883887666895 32.065 > 1 2 S 0.12116112333105 0.12116112333105 0.87883887666895 32.065 > 2 3 S 0.37883887666895 0.12116112333105 0.62116112333105 32.065 > 3 4 S 0.37883887666895 0.37883887666895 0.87883887666895 32.065 > 4 5 S 0.87116112333105 0.12883887666895 0.62883887666895 32.065 > 5 6 S 0.37116112333105 0.87116112333105 0.87116112333105 32.065 > 6 7 S 0.12116112333105 0.37883887666895 0.62116112333105 32.065 > 7 8 S 0.62883887666895 0.12883887666895 0.87116112333105 32.065 > 8 9 S 0.12883887666895 0.37116112333105 0.12883887666895 32.065 > 1 10 S 0.12116112333105 0.62116112333105 0.37883887666895 32.065 > 2 11 S 0.37883887666895 0.62116112333105 0.12116112333105 32.065 > 3 12 S 0.37883887666895 0.87883887666895 0.37883887666895 32.065 > 4 13 S 0.87116112333105 0.62883887666895 0.12883887666895 32.065 > 5 14 S 0.37116112333105 0.37116112333105 0.37116112333105 32.065 > 6 15 S 0.12116112333105 0.87883887666895 0.12116112333105 32.065 > 7 16 S 0.62883887666895 0.62883887666895 0.37116112333105 32.065 > 8 17 S 0.62883887666895 0.87116112333105 0.12883887666895 32.065 > 1 18 S 0.62116112333105 0.12116112333105 0.37883887666895 32.065 > 2 19 S 0.87883887666895 0.12116112333105 0.12116112333105 32.065 > 3 20 S 0.87883887666895 0.37883887666895 0.37883887666895 32.065 > 4 21 S 0.37116112333105 0.12883887666895 0.12883887666895 32.065 > 5 22 S 0.87116112333105 0.87116112333105 0.37116112333105 32.065 > 6 23 S 0.62116112333105 0.37883887666895 0.12116112333105 32.065 > 7 24 S 0.12883887666895 0.12883887666895 0.37116112333105 32.065 > 8 25 S 0.62883887666895 0.37116112333105 0.62883887666895 32.065 > 1 26 S 0.62116112333105 0.62116112333105 0.87883887666895 32.065 > 2 27 S 0.87883887666895 0.62116112333105 0.62116112333105 32.065 > 3 28 S 0.87883887666895 0.87883887666895 0.87883887666895 32.065 > 4 29 S 0.37116112333105 0.62883887666895 0.62883887666895 32.065 > 5 30 S 0.87116112333105 0.37116112333105 0.87116112333105 32.065 > 6 31 S 0.62116112333105 0.87883887666895 0.62116112333105 32.065 > 7 32 S 0.12883887666895 0.62883887666895 0.87116112333105 32.065 > 8 33 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 33 34 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 34 35 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 33 36 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 34 37 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 33 38 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 34 39 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 33 40 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 34 41 In 0.37500000000000 0.87500000000000 0.62500000000000 114.818 > 41 42 In 0.37500000000000 0.62500000000000 0.87500000000000 114.818 > 42 43 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 > 43 44 In 0.12500000000000 0.87500000000000 0.87500000000000 114.818 > 44 45 In 0.37500000000000 0.37500000000000 0.12500000000000 114.818 > 41 46 In 0.37500000000000 0.12500000000000 0.37500000000000 114.818 > 42 47 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 > 43 48 In 0.12500000000000 0.37500000000000 0.37500000000000 114.818 > 44 49 In 0.87500000000000 0.87500000000000 0.12500000000000 114.818 > 41 50 In 0.87500000000000 0.62500000000000 0.37500000000000 114.818 > 42 51 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 > 43 52 In 0.62500000000000 0.87500000000000 0.37500000000000 114.818 > 44 53 In 0.87500000000000 0.37500000000000 0.62500000000000 114.818 > 41 54 In 0.87500000000000 0.12500000000000 0.87500000000000 114.818 > 42 55 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 > 43 56 In 0.62500000000000 0.37500000000000 0.87500000000000 114.818 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.5169323 0.0000000 0.0000000 0.0000000 7.5169323 0.0000000 0.0000000 0.0000000 7.5169323 -------------------------- Born effective charges -------------------------- 1 S -2.3188016 0.3353458 -0.3353458 0.3353458 -2.3188016 0.3353458 -0.3353458 0.3353458 -2.3188016 2 S -2.3188016 -0.3353458 0.3353458 -0.3353458 -2.3188016 0.3353458 0.3353458 0.3353458 -2.3188016 3 S -2.3188016 0.3353458 0.3353458 0.3353458 -2.3188016 -0.3353458 0.3353458 -0.3353458 -2.3188016 4 S -2.3188016 -0.3353458 -0.3353458 -0.3353458 -2.3188016 -0.3353458 -0.3353458 -0.3353458 -2.3188016 5 S -2.3188016 0.3353458 0.3353458 0.3353458 -2.3188016 -0.3353458 0.3353458 -0.3353458 -2.3188016 6 S -2.3188016 -0.3353458 -0.3353458 -0.3353458 -2.3188016 -0.3353458 -0.3353458 -0.3353458 -2.3188016 7 S -2.3188016 0.3353458 -0.3353458 0.3353458 -2.3188016 0.3353458 -0.3353458 0.3353458 -2.3188016 8 S -2.3188016 -0.3353458 0.3353458 -0.3353458 -2.3188016 0.3353458 0.3353458 0.3353458 -2.3188016 9 Zn 2.4391383 0.0000000 0.0000000 0.0000000 2.4391383 0.0000000 0.0000000 0.0000000 2.4391383 10 Zn 2.4391383 0.0000000 0.0000000 0.0000000 2.4391383 0.0000000 0.0000000 0.0000000 2.4391383 11 In 3.4180341 0.3244764 -0.3244764 0.3244764 3.4180341 -0.3244764 -0.3244764 -0.3244764 3.4180341 12 In 3.4180341 -0.3244764 0.3244764 -0.3244764 3.4180341 -0.3244764 0.3244764 -0.3244764 3.4180341 13 In 3.4180341 0.3244764 0.3244764 0.3244764 3.4180341 0.3244764 0.3244764 0.3244764 3.4180341 14 In 3.4180341 -0.3244764 -0.3244764 -0.3244764 3.4180341 0.3244764 -0.3244764 0.3244764 3.4180341 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (xyz) -0.00000004 (xyz) -0.00000004 (xzy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.62, Number of G-points: 307, Lambda: 0.18 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: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-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 1.400 ( 0.000 -0.000 0.000) 0.000 1.400 ( 0.000 0.000 0.000) 0.000 1.400 ( 0.000 0.000 0.000) 0.000 2.355 ( 0.000 -0.000 -0.000) 0.000 2.355 ( -0.000 0.000 0.000) 0.000 2.436 ( -0.000 0.000 0.000) 0.000 2.436 ( -0.000 -0.000 -0.000) 0.000 2.436 ( 0.000 0.000 -0.000) 0.000 3.675 ( 0.000 0.000 -0.000) 0.000 3.675 ( -0.000 -0.000 -0.000) 0.000 3.675 ( 0.000 0.000 -0.000) 0.000 5.600 ( -0.000 0.000 0.000) 0.000 5.600 ( 0.000 -0.000 -0.000) 0.000 5.600 ( 0.000 0.000 0.000) 0.000 5.651 ( 0.000 0.000 -0.000) 0.000 5.651 ( 0.000 0.000 -0.000) 0.000 5.651 ( -0.000 0.000 0.000) 0.000 5.679 ( 0.000 0.000 -0.000) 0.000 5.679 ( 0.000 -0.000 0.000) 0.000 5.687 ( 0.000 0.000 0.000) 0.000 6.525 ( 0.000 0.000 -0.000) 0.000 6.525 ( 0.000 0.000 0.000) 0.000 6.525 ( -0.000 0.000 -0.000) 0.000 7.187 ( 0.000 -0.000 -0.000) 0.000 7.187 ( -0.000 -0.000 0.000) 0.000 7.187 ( 0.000 -0.000 0.000) 0.000 7.216 ( -0.000 0.000 0.000) 0.000 7.216 ( 0.000 0.000 0.000) 0.000 7.216 ( -0.000 0.000 -0.000) 0.000 8.449 ( 0.000 0.000 -0.000) 0.000 8.449 ( 0.000 0.000 0.000) 0.000 8.746 ( 0.000 0.000 0.000) 0.000 8.746 ( 0.000 -0.000 0.000) 0.000 8.746 ( -0.000 0.000 -0.000) 0.000 8.881 ( -0.000 0.000 0.000) 0.000 8.881 ( -0.000 0.000 0.000) 0.000 8.881 ( 0.000 0.000 0.000) 0.000 10.431 ( 0.000 0.000 -0.000) 0.000 10.533 ( -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: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-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| 0.452 ( -12.160 12.160 12.160) 21.062 0.452 ( -12.160 12.160 12.160) 21.062 1.081 ( -29.844 29.844 29.844) 51.692 1.370 ( 1.597 -1.597 -1.597) 2.767 1.471 ( -3.503 3.503 3.503) 6.068 1.471 ( -3.503 3.503 3.503) 6.068 2.319 ( 1.844 -1.844 -1.844) 3.195 2.319 ( 1.844 -1.844 -1.844) 3.195 2.456 ( -1.131 1.131 1.131) 1.959 2.456 ( -1.131 1.131 1.131) 1.959 2.485 ( -2.589 2.589 2.589) 4.485 3.644 ( 1.887 -1.887 -1.887) 3.268 3.743 ( -3.606 3.606 3.606) 6.246 3.743 ( -3.606 3.606 3.606) 6.246 5.485 ( 6.924 -6.924 -6.924) 11.993 5.502 ( 4.559 -4.559 -4.559) 7.897 5.502 ( 4.559 -4.559 -4.559) 7.897 5.647 ( 1.964 -1.964 -1.964) 3.402 5.681 ( -0.988 0.988 0.988) 1.711 5.681 ( -0.988 0.988 0.988) 1.711 5.732 ( -4.403 4.403 4.403) 7.626 5.803 ( -6.564 6.564 6.564) 11.370 5.803 ( -6.564 6.564 6.564) 11.370 6.547 ( -1.160 1.160 1.160) 2.008 6.547 ( -1.160 1.160 1.160) 2.008 7.166 ( 1.191 -1.191 -1.191) 2.062 7.202 ( -0.685 0.685 0.685) 1.186 7.202 ( -0.685 0.685 0.685) 1.186 7.261 ( -2.552 2.552 2.552) 4.419 7.261 ( -2.552 2.552 2.552) 4.419 7.276 ( -3.269 3.269 3.269) 5.662 7.787 ( -1.315 1.315 1.315) 2.278 8.419 ( 1.664 -1.664 -1.664) 2.882 8.419 ( 1.664 -1.664 -1.664) 2.882 8.725 ( 0.972 -0.972 -0.972) 1.684 8.725 ( 0.972 -0.972 -0.972) 1.684 8.891 ( -0.387 0.387 0.387) 0.671 8.891 ( -0.387 0.387 0.387) 0.671 8.930 ( -2.660 2.660 2.660) 4.608 9.931 ( -0.554 0.554 0.554) 0.960 10.422 ( 0.396 -0.396 -0.396) 0.685 10.548 ( -0.730 0.730 0.730) 1.264 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-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| 0.843 ( -9.660 9.660 9.660) 16.731 0.843 ( -9.660 9.660 9.660) 16.731 1.300 ( 2.116 -2.116 -2.116) 3.665 1.603 ( -3.344 3.344 3.344) 5.792 1.603 ( -3.344 3.344 3.344) 5.792 2.096 ( -27.140 27.140 27.140) 47.009 2.244 ( 2.108 -2.108 -2.108) 3.650 2.244 ( 2.108 -2.108 -2.108) 3.650 2.517 ( -2.281 2.281 2.281) 3.951 2.517 ( -2.281 2.281 2.281) 3.951 2.618 ( -4.895 4.895 4.895) 8.479 3.533 ( 4.394 -4.394 -4.394) 7.611 3.913 ( -5.765 5.765 5.765) 9.985 3.913 ( -5.765 5.765 5.765) 9.985 5.129 ( 12.831 -12.831 -12.831) 22.223 5.285 ( 7.500 -7.500 -7.500) 12.990 5.285 ( 7.500 -7.500 -7.500) 12.990 5.562 ( 2.601 -2.601 -2.601) 4.505 5.723 ( -1.299 1.299 1.299) 2.250 5.723 ( -1.299 1.299 1.299) 2.250 5.938 ( -6.729 6.729 6.729) 11.656 6.107 ( -10.035 10.035 10.035) 17.382 6.107 ( -10.035 10.035 10.035) 17.382 6.600 ( -1.688 1.688 1.688) 2.924 6.600 ( -1.688 1.688 1.688) 2.924 7.103 ( 2.348 -2.348 -2.348) 4.067 7.215 ( 0.282 -0.282 -0.282) 0.489 7.215 ( 0.282 -0.282 -0.282) 0.489 7.390 ( -4.478 4.478 4.478) 7.756 7.390 ( -4.478 4.478 4.478) 7.756 7.426 ( -4.700 4.700 4.700) 8.140 7.855 ( -2.391 2.391 2.391) 4.142 8.334 ( 3.021 -3.021 -3.021) 5.233 8.334 ( 3.021 -3.021 -3.021) 5.233 8.691 ( 0.766 -0.766 -0.766) 1.327 8.691 ( 0.766 -0.766 -0.766) 1.327 8.897 ( 0.134 -0.134 -0.134) 0.232 8.897 ( 0.134 -0.134 -0.134) 0.232 9.055 ( -4.178 4.178 4.178) 7.236 9.938 ( 0.524 -0.524 -0.524) 0.908 10.418 ( -0.439 0.439 0.439) 0.761 10.573 ( -0.510 0.510 0.510) 0.884 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-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| 1.119 ( -5.651 5.651 5.651) 9.787 1.119 ( -5.651 5.651 5.651) 9.787 1.235 ( 1.411 -1.411 -1.411) 2.444 1.685 ( -1.261 1.261 1.261) 2.185 1.685 ( -1.261 1.261 1.261) 2.185 2.181 ( 1.326 -1.326 -1.326) 2.296 2.181 ( 1.326 -1.326 -1.326) 2.296 2.601 ( -2.055 2.055 2.055) 3.559 2.601 ( -2.055 2.055 2.055) 3.559 2.797 ( -7.209 7.209 7.209) 12.486 3.018 ( -22.168 22.168 22.168) 38.396 3.338 ( 6.158 -6.158 -6.158) 10.667 4.138 ( -6.553 6.553 6.553) 11.351 4.138 ( -6.553 6.553 6.553) 11.351 4.600 ( 16.556 -16.556 -16.556) 28.675 4.996 ( 8.125 -8.125 -8.125) 14.073 4.996 ( 8.125 -8.125 -8.125) 14.073 5.481 ( 1.764 -1.764 -1.764) 3.056 5.765 ( -0.931 0.931 0.931) 1.612 5.765 ( -0.931 0.931 0.931) 1.612 6.170 ( -5.673 5.673 5.673) 9.826 6.461 ( -8.704 8.704 8.704) 15.075 6.461 ( -8.704 8.704 8.704) 15.075 6.663 ( -2.142 2.142 2.142) 3.711 6.663 ( -2.142 2.142 2.142) 3.711 7.008 ( 2.674 -2.674 -2.674) 4.632 7.161 ( 2.879 -2.879 -2.879) 4.987 7.161 ( 2.879 -2.879 -2.879) 4.987 7.553 ( -4.230 4.230 4.230) 7.327 7.553 ( -4.230 4.230 4.230) 7.327 7.574 ( -3.187 3.187 3.187) 5.520 7.941 ( -2.123 2.123 2.123) 3.677 8.220 ( 3.076 -3.076 -3.076) 5.327 8.220 ( 3.076 -3.076 -3.076) 5.327 8.675 ( 0.148 -0.148 -0.148) 0.257 8.675 ( 0.148 -0.148 -0.148) 0.257 8.883 ( 0.542 -0.542 -0.542) 0.939 8.883 ( 0.542 -0.542 -0.542) 0.939 9.206 ( -3.923 3.923 3.923) 6.796 9.886 ( 2.105 -2.105 -2.105) 3.646 10.461 ( -1.826 1.826 1.826) 3.163 10.573 ( 0.609 -0.609 -0.609) 1.055 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-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| 1.209 ( -0.000 0.000 0.000) 0.000 1.224 ( -0.000 0.000 0.000) 0.000 1.224 ( -0.000 0.000 0.000) 0.000 1.704 ( -0.000 0.000 0.000) 0.000 1.704 ( -0.000 0.000 0.000) 0.000 2.157 ( -0.000 0.000 0.000) 0.000 2.157 ( -0.000 0.000 0.000) 0.000 2.640 ( -0.000 0.000 0.000) 0.000 2.640 ( -0.000 0.000 0.000) 0.000 2.996 ( 0.000 -0.000 -0.000) 0.000 3.133 ( -0.000 0.000 0.000) 0.000 3.619 ( 0.000 -0.000 -0.000) 0.000 4.119 ( -0.000 0.000 0.000) 0.000 4.294 ( 0.000 -0.000 -0.000) 0.000 4.294 ( 0.000 -0.000 -0.000) 0.000 4.809 ( -0.000 0.000 0.000) 0.000 4.809 ( -0.000 0.000 0.000) 0.000 5.448 ( -0.000 0.000 0.000) 0.000 5.783 ( -0.000 0.000 0.000) 0.000 5.783 ( -0.000 0.000 0.000) 0.000 6.283 ( -0.000 0.000 0.000) 0.000 6.609 ( -0.000 0.000 0.000) 0.000 6.609 ( -0.000 0.000 0.000) 0.000 6.757 ( -0.000 0.000 0.000) 0.000 6.757 ( -0.000 0.000 0.000) 0.000 6.950 ( -0.000 0.000 0.000) 0.000 7.068 ( -0.000 0.000 0.000) 0.000 7.068 ( -0.000 0.000 0.000) 0.000 7.632 ( -0.000 0.000 0.000) 0.000 7.641 ( -0.000 0.000 0.000) 0.000 7.641 ( -0.000 0.000 0.000) 0.000 7.982 ( -0.000 0.000 0.000) 0.000 8.155 ( -0.000 0.000 0.000) 0.000 8.155 ( -0.000 0.000 0.000) 0.000 8.675 ( -0.000 0.000 0.000) 0.000 8.675 ( -0.000 0.000 0.000) 0.000 8.870 ( -0.000 0.000 0.000) 0.000 8.870 ( -0.000 0.000 0.000) 0.000 9.288 ( -0.000 0.000 0.000) 0.000 9.835 ( -0.000 0.000 0.000) 0.000 10.526 ( 0.000 -0.000 -0.000) 0.000 10.533 ( -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: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-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| 0.651 ( 0.000 -0.000 26.309) 26.309 0.651 ( 0.000 -0.000 26.309) 26.309 1.111 ( 0.000 -0.000 45.533) 45.533 1.443 ( 0.000 -0.000 3.729) 3.729 1.443 ( 0.000 -0.000 3.729) 3.729 1.482 ( 0.000 -0.000 6.489) 6.489 2.289 ( -0.000 0.000 -3.510) 3.510 2.342 ( -0.000 0.000 -1.137) 1.137 2.472 ( 0.000 -0.000 2.936) 2.936 2.475 ( 0.000 -0.000 3.186) 3.186 2.475 ( 0.000 -0.000 3.186) 3.186 3.695 ( 0.000 -0.000 1.467) 1.467 3.695 ( 0.000 -0.000 1.467) 1.467 3.744 ( 0.000 -0.000 3.747) 3.747 5.440 ( -0.000 0.000 -11.433) 11.433 5.481 ( -0.000 0.000 -9.070) 9.070 5.481 ( -0.000 0.000 -9.070) 9.070 5.622 ( -0.000 0.000 -5.449) 5.449 5.660 ( 0.000 -0.000 0.770) 0.770 5.686 ( 0.000 -0.000 0.560) 0.560 5.808 ( 0.000 -0.000 11.807) 11.807 5.808 ( 0.000 -0.000 11.807) 11.807 5.897 ( 0.000 -0.000 15.775) 15.775 6.564 ( 0.000 -0.000 3.141) 3.141 6.564 ( 0.000 -0.000 3.141) 3.141 7.165 ( -0.000 0.000 -1.791) 1.791 7.165 ( -0.000 0.000 -1.791) 1.791 7.252 ( 0.000 -0.000 5.338) 5.338 7.272 ( 0.000 -0.000 4.940) 4.940 7.272 ( 0.000 -0.000 4.940) 4.940 7.318 ( 0.000 -0.000 8.459) 8.459 7.805 ( 0.000 -0.000 3.308) 3.308 8.404 ( -0.000 0.000 -3.688) 3.688 8.416 ( -0.000 0.000 -2.832) 2.832 8.690 ( -0.000 0.000 -3.320) 3.320 8.690 ( -0.000 0.000 -3.320) 3.320 8.919 ( 0.000 -0.000 1.654) 1.654 8.919 ( 0.000 -0.000 1.654) 1.654 8.933 ( 0.000 -0.000 4.334) 4.334 9.901 ( -0.000 0.000 -1.423) 1.423 10.416 ( -0.000 0.000 -1.224) 1.224 10.550 ( 0.000 -0.000 1.015) 1.015 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-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| 0.912 ( 0.901 -0.901 24.875) 24.907 0.973 ( -1.962 1.962 21.739) 21.915 1.411 ( 4.967 -4.967 5.241) 8.764 1.532 ( -3.411 3.411 4.996) 6.945 1.630 ( -2.560 2.560 7.371) 8.213 1.904 ( -18.989 18.989 35.432) 44.459 2.247 ( 1.256 -1.256 -0.818) 1.955 2.293 ( 2.377 -2.377 -1.728) 3.779 2.507 ( -0.257 0.257 3.817) 3.834 2.531 ( -0.943 0.943 4.324) 4.525 2.573 ( -3.491 3.491 4.711) 6.825 3.602 ( 5.394 -5.394 -2.295) 7.966 3.781 ( -5.306 5.306 2.200) 7.820 3.893 ( -5.750 5.750 5.008) 9.550 5.206 ( 7.114 -7.114 -14.990) 18.053 5.293 ( 3.986 -3.986 -12.701) 13.895 5.302 ( 3.965 -3.965 -12.110) 13.345 5.543 ( 0.351 -0.351 -7.002) 7.020 5.696 ( -0.989 0.989 0.999) 1.718 5.781 ( -7.825 7.825 0.829) 11.097 5.888 ( 4.863 -4.863 13.507) 15.157 6.020 ( -4.345 4.345 13.769) 15.078 6.184 ( -4.709 4.709 20.402) 21.461 6.612 ( -0.335 0.335 3.822) 3.851 6.619 ( -0.741 0.741 4.933) 5.043 7.117 ( 1.714 -1.714 -2.988) 3.847 7.142 ( -0.257 0.257 -3.743) 3.760 7.321 ( 0.743 -0.743 7.306) 7.381 7.361 ( -1.609 1.609 6.838) 7.207 7.379 ( -2.396 2.396 7.595) 8.317 7.466 ( -1.921 1.921 11.264) 11.587 7.853 ( -0.581 0.581 3.892) 3.978 8.335 ( 1.215 -1.215 -5.265) 5.538 8.349 ( 1.964 -1.964 -4.372) 5.180 8.657 ( -0.373 0.373 -2.684) 2.735 8.693 ( -2.057 2.057 -2.517) 3.847 8.872 ( 2.152 -2.152 0.042) 3.044 8.923 ( 0.510 -0.510 -0.184) 0.745 9.047 ( -2.622 2.622 5.878) 6.949 9.913 ( -1.752 1.752 -1.779) 3.050 10.397 ( -0.149 0.149 -1.642) 1.655 10.564 ( -0.432 0.432 0.028) 0.611 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-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| 1.186 ( -0.235 0.235 21.288) 21.290 1.217 ( -0.302 0.302 13.469) 13.476 1.359 ( 5.485 -5.485 7.801) 11.001 1.671 ( -2.467 2.467 5.489) 6.504 1.735 ( 0.323 -0.323 5.438) 5.457 2.209 ( 2.023 -2.023 1.158) 3.086 2.209 ( 2.294 -2.294 -2.126) 3.879 2.568 ( -1.330 1.330 3.109) 3.634 2.608 ( -1.083 1.083 3.607) 3.918 2.690 ( -11.881 11.881 12.935) 21.204 2.810 ( -14.777 14.777 18.944) 28.206 3.408 ( 6.358 -6.358 -6.187) 10.915 3.986 ( -8.569 8.569 3.997) 12.761 4.095 ( -5.704 5.704 4.715) 9.344 4.769 ( 13.410 -13.410 -16.199) 24.941 5.028 ( 5.007 -5.007 -12.670) 14.514 5.033 ( 5.563 -5.563 -13.144) 15.319 5.449 ( 0.081 -0.081 -7.341) 7.342 5.740 ( -1.440 1.440 1.347) 2.442 5.917 ( 5.484 -5.484 12.185) 14.444 6.022 ( -10.490 10.490 1.144) 14.879 6.306 ( -6.679 6.679 11.223) 14.668 6.526 ( -3.673 3.673 15.698) 16.535 6.660 ( -0.052 0.052 3.214) 3.215 6.724 ( -1.178 1.178 10.264) 10.398 7.019 ( 2.611 -2.611 -4.510) 5.829 7.072 ( 0.610 -0.610 -6.876) 6.930 7.362 ( 4.122 -4.122 8.057) 9.945 7.500 ( -2.972 2.972 6.674) 7.887 7.544 ( -2.920 2.920 8.483) 9.435 7.632 ( -0.494 0.494 9.908) 9.933 7.923 ( -1.627 1.627 2.992) 3.774 8.232 ( 2.105 -2.105 -5.525) 6.275 8.232 ( 2.223 -2.223 -5.433) 6.276 8.647 ( -0.884 0.884 -1.491) 1.945 8.698 ( 0.244 -0.244 -0.266) 0.436 8.838 ( -0.669 0.669 -2.796) 2.951 8.892 ( 0.683 -0.683 -2.341) 2.533 9.191 ( -2.851 2.851 6.937) 8.023 9.906 ( 0.777 -0.777 -1.954) 2.242 10.406 ( -2.362 2.362 -1.371) 3.610 10.561 ( -0.124 0.124 -2.066) 2.073 ======================= Grid point 13 (9/29) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-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| 1.276 ( 2.769 -2.769 3.761) 5.430 1.348 ( 5.471 -5.471 9.554) 12.294 1.396 ( 3.247 -3.247 18.771) 19.325 1.749 ( 2.262 -2.262 2.789) 4.244 1.759 ( 0.865 -0.865 6.115) 6.236 2.155 ( 0.433 -0.433 -1.092) 1.251 2.180 ( 1.528 -1.528 1.281) 2.512 2.631 ( -1.159 1.159 1.633) 2.314 2.646 ( 0.235 -0.235 0.531) 0.626 2.929 ( -5.405 5.405 2.341) 7.994 3.178 ( 4.537 -4.537 -3.684) 7.398 3.480 ( -14.497 14.497 10.695) 23.124 4.166 ( 4.994 -4.994 -8.220) 10.838 4.240 ( -6.610 6.610 4.439) 10.349 4.315 ( 4.924 -4.924 -3.891) 7.977 4.778 ( 2.354 -2.354 -9.716) 10.271 4.819 ( 2.332 -2.332 -3.967) 5.159 5.386 ( -2.007 2.007 -6.255) 6.869 5.786 ( -0.775 0.775 1.625) 1.960 5.916 ( 5.712 -5.712 9.887) 12.767 6.239 ( -5.199 5.199 0.673) 7.384 6.571 ( -6.883 6.883 4.984) 10.936 6.656 ( 1.633 -1.633 3.662) 4.329 6.685 ( -0.034 0.034 1.357) 1.358 6.783 ( 3.825 -3.825 -3.839) 6.633 6.912 ( 1.286 -1.286 -4.282) 4.653 7.096 ( -3.190 3.190 11.206) 12.081 7.295 ( 8.913 -8.913 6.789) 14.317 7.635 ( -1.943 1.943 5.158) 5.844 7.669 ( 0.208 -0.208 4.627) 4.637 7.690 ( 2.598 -2.598 3.614) 5.153 7.979 ( -0.711 0.711 0.818) 1.296 8.137 ( 0.524 -0.524 -4.514) 4.575 8.147 ( 0.111 -0.111 -1.652) 1.659 8.659 ( -0.968 0.968 -0.655) 1.517 8.686 ( 0.622 -0.622 0.160) 0.894 8.835 ( -1.729 1.729 -2.453) 3.463 8.848 ( -0.197 0.197 -3.274) 3.286 9.311 ( -0.289 0.289 4.750) 4.768 9.855 ( 1.258 -1.258 -0.169) 1.787 10.464 ( -3.318 3.318 -1.953) 5.083 10.522 ( 0.255 -0.255 -3.212) 3.232 ======================= Grid point 14 (10/29) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-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| 1.185 ( 6.598 -6.598 -2.386) 9.631 1.324 ( 3.890 -3.890 8.062) 9.760 1.440 ( 10.461 -10.461 15.283) 21.270 1.703 ( 2.747 -2.747 -0.697) 3.947 1.783 ( 3.017 -3.017 5.541) 6.993 2.159 ( -0.902 0.902 0.195) 1.290 2.179 ( -0.679 0.679 0.940) 1.343 2.609 ( 1.785 -1.785 -2.224) 3.364 2.636 ( 1.418 -1.418 -0.501) 2.068 2.864 ( 4.949 -4.949 -6.763) 9.733 3.226 ( 1.293 -1.293 -1.019) 2.093 3.312 ( 11.874 -11.874 -10.974) 20.061 4.099 ( 0.066 -0.066 -9.716) 9.716 4.256 ( 5.333 -5.333 -2.413) 7.918 4.443 ( -11.587 11.587 15.532) 22.577 4.835 ( -10.026 10.026 1.566) 14.264 4.871 ( -6.474 6.474 1.824) 9.335 5.405 ( -4.070 4.070 -2.975) 6.478 5.808 ( 0.719 -0.719 1.887) 2.144 5.883 ( 5.874 -5.874 8.060) 11.574 6.225 ( 4.271 -4.271 -3.894) 7.187 6.454 ( 7.467 -7.467 -13.493) 17.135 6.632 ( 3.893 -3.893 1.373) 5.675 6.710 ( 2.485 -2.485 2.578) 4.358 6.766 ( 0.185 -0.185 0.824) 0.865 6.868 ( -3.905 3.905 -3.857) 6.736 7.167 ( 5.242 -5.242 4.757) 8.808 7.288 ( 0.364 -0.364 11.221) 11.233 7.601 ( 4.986 -4.986 -2.202) 7.388 7.624 ( 4.553 -4.553 -1.075) 6.528 7.682 ( 2.870 -2.870 3.567) 5.403 7.963 ( 1.517 -1.517 -1.762) 2.777 8.135 ( -3.778 3.778 -1.744) 5.621 8.196 ( -2.608 2.608 2.830) 4.649 8.673 ( -0.755 0.755 -0.083) 1.071 8.674 ( 0.382 -0.382 0.045) 0.542 8.835 ( -1.492 1.492 -2.482) 3.258 8.860 ( -1.891 1.891 -1.171) 2.920 9.282 ( 4.468 -4.468 -0.069) 6.319 9.880 ( -1.184 1.184 3.440) 3.826 10.437 ( 0.003 -0.003 -5.634) 5.634 10.543 ( -2.039 2.039 -0.184) 2.890 ======================= Grid point 15 (11/29) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-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| 0.934 ( 10.233 -10.233 -4.959) 15.298 1.270 ( 16.117 -16.117 9.918) 24.858 1.353 ( 1.323 -1.323 6.444) 6.710 1.599 ( 3.332 -3.332 -4.334) 6.403 1.728 ( 5.287 -5.287 1.464) 7.619 2.195 ( -1.877 1.877 0.275) 2.668 2.235 ( -2.251 2.251 1.709) 3.613 2.472 ( 21.143 -21.143 -13.536) 32.822 2.531 ( 2.186 -2.186 -2.067) 3.719 2.607 ( 7.455 -7.455 -0.059) 10.543 2.691 ( 7.033 -7.033 -5.368) 11.302 3.460 ( -6.262 6.262 3.484) 9.516 3.916 ( 4.891 -4.891 -6.902) 9.772 4.069 ( 7.363 -7.363 -1.630) 10.540 4.940 ( -14.150 14.150 11.198) 22.932 5.095 ( -11.121 11.121 -1.186) 15.772 5.129 ( -10.860 10.860 2.914) 15.633 5.492 ( -4.381 4.381 -0.163) 6.198 5.796 ( 2.204 -2.204 2.008) 3.708 5.838 ( 5.671 -5.671 7.772) 11.168 6.018 ( 7.221 -7.221 -5.245) 11.480 6.102 ( 7.571 -7.571 -13.840) 17.498 6.429 ( 13.743 -13.743 -0.301) 19.438 6.654 ( 4.102 -4.102 -0.178) 5.804 6.667 ( 3.285 -3.285 1.645) 4.928 7.008 ( -6.666 6.666 -1.045) 9.485 7.164 ( -0.250 0.250 1.347) 1.393 7.330 ( 3.211 -3.211 4.228) 6.205 7.441 ( 5.206 -5.206 -2.969) 7.938 7.475 ( 5.782 -5.782 -1.835) 8.381 7.582 ( 7.552 -7.552 1.338) 10.764 7.890 ( 2.368 -2.368 -1.753) 3.780 8.248 ( -5.573 5.573 0.263) 7.885 8.294 ( -2.950 2.950 1.955) 4.607 8.673 ( -0.070 0.070 0.434) 0.446 8.699 ( -0.935 0.935 0.937) 1.621 8.848 ( -1.464 1.464 -1.621) 2.630 8.882 ( -1.118 1.118 -1.529) 2.199 9.152 ( 5.426 -5.426 -0.425) 7.685 9.937 ( -0.307 0.307 1.706) 1.760 10.391 ( -0.817 0.817 -2.919) 3.140 10.570 ( -0.488 0.488 -0.342) 0.770 ======================= Grid point 16 (12/29) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-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| 0.622 ( 12.426 -12.426 0.000) 17.573 0.920 ( 18.564 -18.564 0.000) 26.254 1.389 ( -0.079 0.079 -0.000) 0.111 1.477 ( 3.123 -3.123 0.000) 4.416 1.570 ( 11.197 -11.197 0.000) 15.835 1.703 ( 27.701 -27.701 0.000) 39.175 2.253 ( -2.853 2.853 -0.000) 4.035 2.301 ( -1.977 1.977 -0.000) 2.796 2.473 ( 1.570 -1.570 0.000) 2.220 2.528 ( 3.004 -3.004 0.000) 4.248 2.529 ( 4.243 -4.243 0.000) 6.000 3.609 ( -3.944 3.944 -0.000) 5.577 3.756 ( 4.053 -4.053 0.000) 5.731 3.886 ( 7.154 -7.154 0.000) 10.117 5.315 ( -10.690 10.690 -0.000) 15.117 5.341 ( -10.425 10.425 -0.000) 14.742 5.376 ( -8.159 8.159 -0.000) 11.539 5.587 ( -3.516 3.516 -0.000) 4.973 5.752 ( 2.809 -2.809 0.000) 3.973 5.801 ( 4.698 -4.698 0.000) 6.644 5.813 ( 6.359 -6.359 0.000) 8.993 5.815 ( 5.729 -5.729 0.000) 8.101 6.077 ( 14.348 -14.348 0.000) 20.291 6.579 ( 2.347 -2.347 0.000) 3.319 6.600 ( 2.931 -2.931 0.000) 4.144 7.123 ( -3.468 3.468 -0.000) 4.905 7.178 ( -0.377 0.377 -0.000) 0.533 7.271 ( 3.196 -3.196 0.000) 4.520 7.312 ( 3.936 -3.936 0.000) 5.566 7.335 ( 4.754 -4.754 0.000) 6.723 7.401 ( 7.353 -7.353 0.000) 10.399 7.824 ( 2.215 -2.215 0.000) 3.132 8.367 ( -3.824 3.824 -0.000) 5.409 8.374 ( -2.730 2.730 -0.000) 3.860 8.685 ( -0.813 0.813 -0.000) 1.150 8.729 ( -0.762 0.762 -0.000) 1.078 8.864 ( -0.800 0.800 -0.000) 1.132 8.883 ( -0.177 0.177 -0.000) 0.250 9.032 ( 4.655 -4.655 0.000) 6.583 9.936 ( 0.596 -0.596 0.000) 0.843 10.403 ( -1.129 1.129 -0.000) 1.597 10.563 ( 0.699 -0.699 0.000) 0.989 ======================= Grid point 19 (13/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-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| 1.205 ( 0.000 -0.000 19.325) 19.325 1.205 ( 0.000 -0.000 19.325) 19.325 1.584 ( 0.000 -0.000 8.482) 8.482 1.584 ( 0.000 -0.000 8.482) 8.482 1.677 ( 0.000 -0.000 9.367) 9.367 2.113 ( 0.000 -0.000 38.197) 38.197 2.290 ( 0.000 -0.000 4.772) 4.772 2.299 ( -0.000 0.000 -2.538) 2.538 2.576 ( 0.000 -0.000 4.900) 4.900 2.576 ( 0.000 -0.000 4.900) 4.900 2.580 ( 0.000 -0.000 6.258) 6.258 3.740 ( 0.000 -0.000 2.535) 2.535 3.740 ( 0.000 -0.000 2.535) 2.535 3.758 ( -0.000 0.000 -3.569) 3.569 5.098 ( -0.000 0.000 -16.242) 16.242 5.186 ( -0.000 0.000 -15.310) 15.310 5.186 ( -0.000 0.000 -15.310) 15.310 5.428 ( -0.000 0.000 -10.964) 10.964 5.683 ( 0.000 -0.000 1.097) 1.097 5.702 ( 0.000 -0.000 0.752) 0.752 6.151 ( 0.000 -0.000 15.603) 15.603 6.151 ( 0.000 -0.000 15.603) 15.603 6.387 ( 0.000 -0.000 24.539) 24.539 6.661 ( 0.000 -0.000 4.671) 4.671 6.661 ( 0.000 -0.000 4.671) 4.671 7.102 ( -0.000 0.000 -3.611) 3.611 7.102 ( -0.000 0.000 -3.611) 3.611 7.428 ( 0.000 -0.000 9.223) 9.223 7.462 ( 0.000 -0.000 11.240) 11.240 7.462 ( 0.000 -0.000 11.240) 11.240 7.584 ( 0.000 -0.000 12.790) 12.790 7.906 ( 0.000 -0.000 4.742) 4.742 8.273 ( -0.000 0.000 -7.673) 7.673 8.315 ( -0.000 0.000 -5.689) 5.689 8.620 ( -0.000 0.000 -2.417) 2.417 8.620 ( -0.000 0.000 -2.417) 2.417 8.912 ( -0.000 0.000 -2.786) 2.786 8.912 ( -0.000 0.000 -2.786) 2.786 9.087 ( 0.000 -0.000 8.919) 8.919 9.857 ( -0.000 0.000 -2.247) 2.247 10.376 ( -0.000 0.000 -2.023) 2.023 10.552 ( -0.000 0.000 -1.399) 1.399 ======================= Grid point 20 (14/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-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| 1.382 ( 1.199 -1.199 11.167) 11.295 1.433 ( -2.010 2.010 16.575) 16.817 1.623 ( 5.220 -5.220 12.548) 14.558 1.706 ( -0.879 0.879 10.242) 10.317 1.813 ( -0.636 0.636 8.051) 8.101 2.233 ( 2.251 -2.251 -3.410) 4.665 2.325 ( 3.614 -3.614 7.311) 8.920 2.600 ( -4.509 4.509 11.743) 13.362 2.636 ( -0.330 0.330 3.925) 3.953 2.653 ( -0.545 0.545 9.404) 9.436 2.748 ( -9.215 9.215 18.355) 22.510 3.512 ( 8.301 -8.301 -5.433) 12.935 3.853 ( -6.094 6.094 4.175) 9.576 3.961 ( -8.492 8.492 1.276) 12.078 4.833 ( 7.483 -7.483 -15.297) 18.601 4.947 ( 2.469 -2.469 -14.777) 15.184 4.959 ( 2.953 -2.953 -15.949) 16.487 5.311 ( -1.619 1.619 -12.506) 12.714 5.721 ( -1.312 1.312 1.005) 2.111 5.799 ( -7.695 7.695 0.666) 10.903 6.245 ( 6.405 -6.405 15.250) 17.737 6.358 ( -2.372 2.372 13.593) 14.001 6.649 ( -0.003 0.003 12.306) 12.306 6.711 ( 0.331 -0.331 4.146) 4.172 6.818 ( -4.410 4.410 16.686) 17.813 7.024 ( 2.274 -2.274 -4.856) 5.825 7.028 ( 1.783 -1.783 -5.710) 6.242 7.532 ( 1.275 -1.275 10.010) 10.171 7.593 ( 0.900 -0.900 12.339) 12.405 7.625 ( -1.024 1.024 13.008) 13.089 7.750 ( -0.812 0.812 11.282) 11.341 7.948 ( 0.509 -0.509 3.545) 3.618 8.164 ( 0.259 -0.259 -9.390) 9.397 8.216 ( 1.765 -1.765 -6.772) 7.218 8.606 ( -0.859 0.859 -1.611) 2.018 8.640 ( -3.069 3.069 -1.729) 4.672 8.825 ( 2.305 -2.305 -4.728) 5.743 8.858 ( 0.311 -0.311 -5.402) 5.420 9.236 ( -1.945 1.945 10.523) 10.876 9.857 ( -1.911 1.911 -2.977) 4.020 10.353 ( -0.324 0.324 -1.782) 1.840 10.525 ( -0.055 0.055 -3.592) 3.593 ======================= Grid point 21 (15/29) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-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| 1.408 ( 3.708 -3.708 4.489) 6.903 1.637 ( 6.793 -6.793 12.052) 15.413 1.679 ( -1.569 1.569 16.606) 16.754 1.844 ( -0.383 0.383 8.996) 9.012 1.861 ( 3.171 -3.171 4.475) 6.335 2.150 ( 0.846 -0.846 -2.428) 2.707 2.287 ( 5.383 -5.383 4.409) 8.797 2.662 ( 1.152 -1.152 4.701) 4.975 2.666 ( 0.606 -0.606 1.093) 1.389 2.827 ( -4.909 4.909 1.825) 7.178 3.222 ( -3.856 3.856 4.801) 7.266 3.313 ( -3.056 3.056 3.627) 5.642 4.108 ( -9.394 9.394 6.424) 14.757 4.121 ( -3.799 3.799 -0.375) 5.386 4.417 ( 11.069 -11.069 -13.164) 20.454 4.701 ( 3.194 -3.194 -13.912) 14.627 4.804 ( 0.077 -0.077 -3.644) 3.646 5.215 ( -3.109 3.109 -11.884) 12.671 5.773 ( -1.791 1.791 1.181) 2.794 6.035 ( -10.810 10.810 0.237) 15.289 6.239 ( 8.374 -8.374 13.930) 18.284 6.554 ( -1.939 1.939 9.133) 9.536 6.737 ( 1.047 -1.047 2.865) 3.225 6.740 ( 0.957 -0.957 3.994) 4.218 6.824 ( 5.095 -5.095 -7.556) 10.442 6.897 ( 2.379 -2.379 -5.690) 6.610 7.185 ( -4.319 4.319 18.963) 19.922 7.566 ( 6.001 -6.001 8.368) 11.918 7.701 ( 0.738 -0.738 8.574) 8.637 7.766 ( 1.424 -1.424 8.505) 8.740 7.829 ( 3.572 -3.572 6.489) 8.223 7.965 ( -0.472 0.472 -1.541) 1.679 8.067 ( -0.615 0.615 -6.245) 6.305 8.117 ( -0.185 0.185 -3.537) 3.547 8.619 ( -1.381 1.381 -1.010) 2.198 8.689 ( -0.914 0.914 -0.354) 1.340 8.740 ( -1.673 1.673 -5.473) 5.962 8.785 ( -0.407 0.407 -6.024) 6.052 9.392 ( -0.106 0.106 9.581) 9.582 9.854 ( -0.880 0.880 -2.302) 2.617 10.363 ( -2.131 2.131 -2.125) 3.688 10.475 ( -0.270 0.270 -4.438) 4.454 ======================= Grid point 22 (16/29) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-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| 1.330 ( 5.774 -5.774 0.879) 8.212 1.568 ( 8.045 -8.045 7.086) 13.404 1.788 ( 4.423 -4.423 -0.060) 6.255 1.853 ( 5.711 -5.711 16.104) 18.016 1.910 ( 1.078 -1.078 4.772) 5.009 2.142 ( -0.676 0.676 0.013) 0.955 2.184 ( 3.403 -3.403 -2.330) 5.347 2.634 ( 1.903 -1.903 -0.901) 2.838 2.679 ( 1.813 -1.813 2.037) 3.274 2.843 ( -0.108 0.108 -5.698) 5.700 3.234 ( -0.710 0.710 5.277) 5.372 3.433 ( 3.873 -3.873 -7.989) 9.686 4.010 ( 4.315 -4.315 -6.232) 8.722 4.337 ( 0.983 -0.983 3.379) 3.654 4.353 ( -8.924 8.924 6.516) 14.203 4.580 ( -8.558 8.558 -5.940) 13.482 4.799 ( 0.082 -0.082 0.074) 0.138 5.223 ( -6.742 6.742 -5.623) 11.069 5.823 ( -1.114 1.114 1.064) 1.901 6.190 ( 8.764 -8.764 12.623) 17.691 6.237 ( -3.592 3.592 -0.348) 5.092 6.493 ( 8.701 -8.701 -12.425) 17.487 6.641 ( -2.551 2.551 1.064) 3.761 6.725 ( 2.359 -2.359 1.299) 3.580 6.796 ( 1.288 -1.288 2.593) 3.169 6.840 ( -1.011 1.011 -1.481) 2.058 7.429 ( 10.745 -10.745 3.522) 15.599 7.436 ( 0.292 -0.292 12.269) 12.276 7.730 ( 5.088 -5.088 0.937) 7.256 7.736 ( 4.657 -4.657 0.870) 6.643 7.767 ( 1.367 -1.367 2.257) 2.972 7.954 ( -0.550 0.550 -1.749) 1.914 8.034 ( -1.190 1.190 -3.212) 3.627 8.162 ( -2.739 2.739 2.046) 4.381 8.640 ( -1.417 1.417 -0.860) 2.180 8.675 ( -0.170 0.170 -0.990) 1.019 8.759 ( -1.996 1.996 -2.930) 4.069 8.778 ( -3.251 3.251 -1.552) 4.853 9.411 ( 4.773 -4.773 2.795) 7.305 9.888 ( -1.946 1.946 2.391) 3.645 10.353 ( -0.771 0.771 -5.060) 5.176 10.481 ( -2.639 2.639 -0.631) 3.785 ======================= Grid point 23 (17/29) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-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| 1.150 ( 9.360 -9.360 0.000) 13.237 1.463 ( 4.300 -4.300 0.000) 6.081 1.673 ( 4.760 -4.760 0.000) 6.732 1.707 ( 13.941 -13.941 0.000) 19.715 1.865 ( 5.046 -5.046 0.000) 7.136 2.163 ( -1.040 1.040 -0.000) 1.471 2.174 ( -3.067 3.067 -0.000) 4.337 2.573 ( 2.405 -2.405 0.000) 3.402 2.615 ( 3.410 -3.410 0.000) 4.822 2.776 ( 3.724 -3.724 0.000) 5.266 3.034 ( 20.625 -20.625 0.000) 29.169 3.338 ( -4.924 4.924 -0.000) 6.964 3.949 ( 0.725 -0.725 0.000) 1.025 4.221 ( 6.430 -6.430 0.000) 9.094 4.709 ( -14.366 14.366 -0.000) 20.316 4.833 ( -5.373 5.373 -0.000) 7.598 4.857 ( -13.062 13.062 -0.000) 18.473 5.359 ( -6.416 6.416 -0.000) 9.074 5.841 ( 0.382 -0.382 0.000) 0.540 6.126 ( 8.903 -8.903 0.000) 12.590 6.142 ( 7.789 -7.789 0.000) 11.015 6.164 ( 6.817 -6.817 0.000) 9.641 6.651 ( 4.953 -4.953 0.000) 7.005 6.758 ( 3.082 -3.082 0.000) 4.358 6.794 ( 5.667 -5.667 0.000) 8.014 6.804 ( -9.117 9.117 -0.000) 12.893 7.229 ( 5.880 -5.880 0.000) 8.316 7.445 ( 3.589 -3.589 0.000) 5.076 7.570 ( 6.824 -6.824 0.000) 9.650 7.608 ( 6.004 -6.004 0.000) 8.491 7.747 ( 4.344 -4.344 0.000) 6.143 7.923 ( 1.513 -1.513 0.000) 2.140 8.102 ( -5.865 5.865 -0.000) 8.295 8.241 ( -2.690 2.690 -0.000) 3.805 8.672 ( -1.553 1.553 -0.000) 2.197 8.677 ( -0.097 0.097 -0.000) 0.138 8.795 ( -2.112 2.112 -0.000) 2.987 8.833 ( -2.147 2.147 -0.000) 3.036 9.286 ( 6.033 -6.033 0.000) 8.532 9.945 ( -0.736 0.736 -0.000) 1.041 10.339 ( -1.240 1.240 -0.000) 1.754 10.538 ( -2.040 2.040 -0.000) 2.884 ======================= Grid point 28 (18/29) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-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| 1.508 ( 0.000 -0.000 6.733) 6.733 1.508 ( 0.000 -0.000 6.733) 6.733 1.842 ( 0.000 -0.000 11.432) 11.432 1.842 ( 0.000 -0.000 11.432) 11.432 1.898 ( 0.000 -0.000 8.896) 8.896 2.218 ( -0.000 0.000 -4.451) 4.451 2.507 ( 0.000 -0.000 12.147) 12.147 2.677 ( 0.000 -0.000 3.040) 3.040 2.677 ( 0.000 -0.000 3.040) 3.040 2.710 ( 0.000 -0.000 7.602) 7.602 2.901 ( 0.000 -0.000 23.159) 23.159 3.581 ( -0.000 0.000 -10.525) 10.525 3.829 ( 0.000 -0.000 5.108) 5.108 3.829 ( 0.000 -0.000 5.108) 5.108 4.767 ( -0.000 0.000 -8.969) 8.969 4.804 ( -0.000 0.000 -15.458) 15.458 4.804 ( -0.000 0.000 -15.458) 15.458 5.113 ( -0.000 0.000 -15.115) 15.115 5.707 ( 0.000 -0.000 0.845) 0.845 5.717 ( 0.000 -0.000 0.440) 0.440 6.486 ( 0.000 -0.000 11.907) 11.907 6.486 ( 0.000 -0.000 11.907) 11.907 6.762 ( 0.000 -0.000 3.437) 3.437 6.762 ( 0.000 -0.000 3.437) 3.437 6.994 ( -0.000 0.000 -5.381) 5.381 6.994 ( -0.000 0.000 -5.381) 5.381 6.999 ( 0.000 -0.000 26.004) 26.004 7.670 ( 0.000 -0.000 10.868) 10.868 7.784 ( 0.000 -0.000 14.652) 14.652 7.784 ( 0.000 -0.000 14.652) 14.652 7.839 ( 0.000 -0.000 5.464) 5.464 8.003 ( 0.000 -0.000 2.960) 2.960 8.039 ( -0.000 0.000 -10.469) 10.469 8.148 ( -0.000 0.000 -8.377) 8.377 8.578 ( -0.000 0.000 -1.130) 1.130 8.578 ( -0.000 0.000 -1.130) 1.130 8.782 ( -0.000 0.000 -7.713) 7.713 8.782 ( -0.000 0.000 -7.713) 7.713 9.352 ( 0.000 -0.000 12.813) 12.813 9.788 ( -0.000 0.000 -4.011) 4.011 10.336 ( -0.000 0.000 -0.909) 0.909 10.473 ( -0.000 0.000 -4.998) 4.998 ======================= Grid point 29 (19/29) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-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| 1.531 ( 2.617 -2.617 2.741) 4.606 1.649 ( -6.487 6.487 3.573) 9.845 1.901 ( 4.064 -4.064 8.772) 10.487 1.967 ( -0.605 0.605 7.973) 8.018 1.983 ( 2.277 -2.277 4.820) 5.797 2.135 ( 1.119 -1.119 -4.447) 4.720 2.520 ( 7.467 -7.467 6.524) 12.413 2.695 ( 0.642 -0.642 1.006) 1.355 2.742 ( -1.076 1.076 2.877) 3.255 2.784 ( -0.464 0.464 3.803) 3.859 3.181 ( -4.014 4.014 11.004) 12.382 3.364 ( 4.779 -4.779 -6.392) 9.303 3.977 ( -6.902 6.902 5.131) 11.027 3.999 ( -6.761 6.761 2.463) 9.874 4.514 ( 8.973 -8.973 -10.176) 16.266 4.617 ( 2.312 -2.312 -10.486) 10.984 4.757 ( -2.279 2.279 1.682) 3.636 4.980 ( -3.081 3.081 -14.113) 14.771 5.738 ( -1.590 1.590 0.407) 2.285 5.811 ( -7.436 7.436 0.271) 10.519 6.560 ( 4.522 -4.522 10.491) 12.287 6.628 ( -1.657 1.657 8.473) 8.791 6.781 ( 0.151 -0.151 2.226) 2.236 6.788 ( 0.727 -0.727 2.139) 2.374 6.860 ( 5.441 -5.441 -7.163) 10.512 6.891 ( 2.923 -2.923 -5.973) 7.264 7.341 ( -3.010 3.010 22.161) 22.566 7.772 ( 2.554 -2.554 9.822) 10.465 7.778 ( 0.683 -0.683 -10.011) 10.057 7.913 ( 2.555 -2.555 6.245) 7.215 7.916 ( 0.664 -0.664 4.541) 4.637 7.989 ( 2.719 -2.719 3.531) 5.221 8.020 ( -0.778 0.778 1.286) 1.692 8.051 ( -1.185 1.185 -4.682) 4.972 8.580 ( -0.892 0.892 -0.694) 1.440 8.608 ( -2.970 2.970 -1.550) 4.477 8.677 ( 0.709 -0.709 -5.335) 5.428 8.697 ( -0.535 0.535 -6.257) 6.302 9.515 ( -0.454 0.454 11.554) 11.571 9.756 ( -2.408 2.408 -6.030) 6.925 10.334 ( 0.040 -0.040 0.695) 0.698 10.412 ( -0.195 0.195 -4.845) 4.853 ======================= Grid point 30 (20/29) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-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| 1.460 ( 4.517 -4.517 0.000) 6.389 1.826 ( 9.000 -9.000 0.000) 12.728 1.848 ( -7.080 7.080 -0.000) 10.013 1.886 ( 3.854 -3.854 0.000) 5.450 2.022 ( 0.937 -0.937 0.000) 1.325 2.124 ( -0.883 0.883 -0.000) 1.248 2.354 ( 9.323 -9.323 0.000) 13.185 2.672 ( 1.568 -1.568 0.000) 2.217 2.754 ( 1.439 -1.439 0.000) 2.035 2.792 ( 0.616 -0.616 0.000) 0.872 3.262 ( -0.728 0.728 -0.000) 1.029 3.352 ( -3.554 3.554 -0.000) 5.027 4.181 ( -7.485 7.485 -0.000) 10.586 4.191 ( 11.769 -11.769 0.000) 16.644 4.241 ( -11.647 11.647 -0.000) 16.471 4.472 ( 4.062 -4.062 0.000) 5.744 4.836 ( 1.028 -1.028 0.000) 1.454 4.990 ( -8.018 8.018 -0.000) 11.339 5.788 ( -2.096 2.096 -0.000) 2.965 6.038 ( -10.672 10.672 -0.000) 15.092 6.514 ( 7.054 -7.054 0.000) 9.976 6.595 ( 9.936 -9.936 0.000) 14.051 6.722 ( 5.443 -5.443 0.000) 7.698 6.758 ( -2.807 2.807 -0.000) 3.969 6.784 ( 0.820 -0.820 0.000) 1.160 6.812 ( -0.996 0.996 -0.000) 1.409 7.567 ( 1.148 -1.148 0.000) 1.624 7.681 ( -3.704 3.704 -0.000) 5.238 7.698 ( 9.129 -9.129 0.000) 12.911 7.840 ( 3.401 -3.401 0.000) 4.810 7.879 ( 4.305 -4.305 0.000) 6.088 7.990 ( 2.531 -2.531 0.000) 3.579 7.993 ( -0.039 0.039 -0.000) 0.055 8.109 ( -2.952 2.952 -0.000) 4.175 8.599 ( -1.300 1.300 -0.000) 1.839 8.639 ( -1.735 1.735 -0.000) 2.454 8.689 ( -1.890 1.890 -0.000) 2.673 8.692 ( -2.970 2.970 -0.000) 4.200 9.544 ( 3.967 -3.967 0.000) 5.611 9.813 ( -4.903 4.903 -0.000) 6.934 10.324 ( 0.753 -0.753 0.000) 1.065 10.413 ( -2.308 2.308 -0.000) 3.264 ======================= Grid point 40 (21/29) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-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| 1.581 ( 0.000 -0.000 0.000) 0.000 1.581 ( 0.000 -0.000 0.000) 0.000 1.997 ( 0.000 -0.000 0.000) 0.000 1.997 ( 0.000 -0.000 0.000) 0.000 2.085 ( -0.000 0.000 -6.802) 6.802 2.085 ( 0.000 -0.000 6.802) 6.802 2.710 ( 0.000 -0.000 0.000) 0.000 2.710 ( 0.000 -0.000 0.000) 0.000 2.750 ( -0.000 0.000 -5.426) 5.426 2.750 ( 0.000 -0.000 5.426) 5.426 3.304 ( -0.000 0.000 -12.690) 12.690 3.304 ( 0.000 -0.000 12.690) 12.690 3.923 ( 0.000 -0.000 0.000) 0.000 3.923 ( 0.000 -0.000 0.000) 0.000 4.580 ( 0.000 -0.000 0.000) 0.000 4.580 ( 0.000 -0.000 0.000) 0.000 4.784 ( -0.000 0.000 -10.043) 10.043 4.784 ( 0.000 -0.000 10.043) 10.043 5.720 ( -0.000 0.000 -0.211) 0.211 5.720 ( 0.000 -0.000 0.211) 0.211 6.657 ( -0.000 0.000 -0.000) 0.000 6.657 ( -0.000 0.000 -0.000) 0.000 6.814 ( -0.000 0.000 -0.000) 0.000 6.814 ( -0.000 0.000 -0.000) 0.000 6.890 ( 0.000 -0.000 0.000) 0.000 6.890 ( 0.000 -0.000 0.000) 0.000 7.566 ( -0.000 0.000 -21.003) 21.003 7.566 ( 0.000 -0.000 21.003) 21.003 7.924 ( -0.000 0.000 -10.362) 10.362 7.924 ( 0.000 -0.000 10.362) 10.362 8.011 ( 0.000 -0.000 0.000) 0.000 8.011 ( 0.000 -0.000 0.000) 0.000 8.022 ( -0.000 0.000 -1.691) 1.691 8.022 ( 0.000 -0.000 1.691) 1.691 8.566 ( -0.000 0.000 -0.000) 0.000 8.566 ( -0.000 0.000 -0.000) 0.000 8.644 ( 0.000 -0.000 0.000) 0.000 8.644 ( 0.000 -0.000 0.000) 0.000 9.633 ( -0.000 0.000 -9.646) 9.646 9.633 ( 0.000 -0.000 9.646) 9.646 10.360 ( -0.000 0.000 -3.368) 3.368 10.360 ( 0.000 -0.000 3.368) 3.368 ======================= Grid point 90 (22/29) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-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| 1.098 ( 0.000 -4.567 22.478) 22.937 1.361 ( 0.000 11.962 15.637) 19.688 1.470 ( 0.000 -4.270 6.675) 7.923 1.612 ( 0.000 2.206 9.397) 9.652 1.749 ( 0.000 4.174 6.898) 8.063 2.226 ( -0.000 -4.176 0.229) 4.182 2.257 ( -0.000 -2.938 -0.448) 2.972 2.423 ( 0.000 17.840 24.885) 30.619 2.554 ( 0.000 -0.319 5.803) 5.812 2.630 ( 0.000 5.778 8.265) 10.084 2.654 ( 0.000 5.436 5.661) 7.848 3.505 ( -0.000 -8.881 -4.975) 10.179 3.848 ( 0.000 6.829 3.250) 7.563 4.019 ( 0.000 10.566 3.775) 11.220 4.996 ( -0.000 -7.098 -14.555) 16.193 5.024 ( -0.000 -11.416 -15.786) 19.481 5.110 ( -0.000 -7.275 -13.936) 15.721 5.440 ( -0.000 -0.714 -9.118) 9.146 5.779 ( 0.000 5.268 1.189) 5.401 5.825 ( 0.000 11.019 0.477) 11.030 6.056 ( 0.000 -4.108 13.487) 14.099 6.157 ( 0.000 0.338 16.021) 16.025 6.490 ( 0.000 7.482 17.569) 19.096 6.690 ( 0.000 2.306 4.269) 4.852 6.694 ( 0.000 2.453 8.514) 8.860 7.009 ( -0.000 -7.194 -5.985) 9.359 7.127 ( -0.000 2.457 -3.405) 4.200 7.420 ( 0.000 -0.303 8.692) 8.698 7.473 ( 0.000 1.665 9.916) 10.054 7.495 ( 0.000 3.143 8.904) 9.442 7.640 ( 0.000 4.064 11.550) 12.244 7.899 ( 0.000 0.211 3.633) 3.639 8.232 ( -0.000 -4.235 -7.391) 8.518 8.284 ( -0.000 -1.392 -4.993) 5.184 8.651 ( 0.000 1.931 -1.752) 2.607 8.673 ( -0.000 2.231 -2.431) 3.300 8.853 ( -0.000 -3.158 -1.540) 3.514 8.872 ( -0.000 -2.114 -2.313) 3.134 9.163 ( 0.000 4.729 7.236) 8.644 9.914 ( 0.000 3.087 -2.146) 3.760 10.366 ( -0.000 -0.843 -1.831) 2.016 10.556 ( -0.000 0.099 -1.779) 1.782 ======================= Grid point 91 (23/29) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-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| 1.313 ( -1.158 -3.180 18.333) 18.643 1.456 ( 7.902 0.119 6.650) 10.329 1.614 ( 3.755 7.380 10.023) 13.001 1.765 ( 3.443 2.635 11.849) 12.617 1.850 ( 3.313 3.036 4.735) 6.528 2.158 ( -0.572 -2.673 -2.762) 3.885 2.226 ( 1.639 -4.039 3.135) 5.369 2.605 ( -0.851 0.237 3.946) 4.044 2.638 ( -1.266 1.100 2.970) 3.411 2.792 ( -3.666 4.814 3.801) 7.146 3.107 ( -9.931 17.677 18.616) 27.525 3.324 ( 3.757 -5.625 -4.285) 8.007 3.986 ( -7.724 2.409 1.311) 8.196 4.195 ( -1.535 9.419 3.423) 10.138 4.596 ( 12.172 -11.167 -14.150) 21.750 4.823 ( -0.601 -6.382 -12.564) 14.105 4.839 ( -0.916 -6.780 -9.651) 11.830 5.322 ( -2.284 -1.533 -10.026) 10.396 5.821 ( 3.385 4.418 1.566) 5.781 6.009 ( -3.445 5.481 2.964) 7.120 6.140 ( 2.997 4.461 9.044) 10.520 6.396 ( -6.591 0.914 12.858) 14.478 6.675 ( 0.393 1.891 6.293) 6.582 6.742 ( 2.658 1.607 2.455) 3.959 6.818 ( 0.293 -8.371 -5.316) 9.921 6.880 ( -2.152 -1.634 7.971) 8.416 7.145 ( 3.290 9.635 2.232) 10.423 7.484 ( 5.385 -2.372 8.420) 10.272 7.617 ( 0.617 3.140 9.199) 9.740 7.651 ( -1.561 2.014 9.251) 9.595 7.770 ( 3.179 0.285 7.022) 7.713 7.948 ( -1.661 0.558 2.061) 2.705 8.095 ( -1.949 -4.054 -7.235) 8.519 8.202 ( 2.193 -0.402 -4.577) 5.091 8.646 ( 0.397 1.542 -1.449) 2.153 8.682 ( -1.470 -0.296 -0.689) 1.651 8.790 ( -0.709 -0.744 -3.756) 3.894 8.825 ( -1.666 -1.541 -4.450) 4.995 9.311 ( 0.348 3.883 8.527) 9.377 9.901 ( 1.969 0.929 -2.527) 3.336 10.361 ( -3.813 0.124 -1.513) 4.104 10.520 ( -0.186 -0.686 -3.791) 3.857 ======================= Grid point 92 (24/29) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-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| 1.427 ( 7.744 0.000 7.744) 10.952 1.444 ( 7.668 -0.000 7.668) 10.844 1.701 ( 10.318 -0.000 10.318) 14.591 1.845 ( 7.865 -0.000 7.865) 11.122 1.845 ( 2.695 0.000 2.695) 3.811 2.141 ( -0.554 0.000 -0.554) 0.783 2.203 ( 1.841 0.000 1.841) 2.604 2.653 ( 0.654 0.000 0.654) 0.924 2.655 ( 1.341 -0.000 1.341) 1.896 2.890 ( -3.760 -0.000 -3.760) 5.318 3.193 ( 2.687 0.000 2.687) 3.800 3.490 ( -4.481 -0.000 -4.481) 6.337 4.069 ( -1.644 0.000 -1.644) 2.325 4.281 ( -0.913 0.000 -0.913) 1.292 4.319 ( 2.071 0.000 2.071) 2.929 4.636 ( -6.155 0.000 -6.155) 8.704 4.784 ( -1.051 -0.000 -1.051) 1.486 5.258 ( -7.594 -0.000 -7.594) 10.739 5.838 ( 2.323 0.000 2.323) 3.285 6.059 ( 5.805 -0.000 5.805) 8.209 6.262 ( 1.291 -0.000 1.291) 1.826 6.571 ( -3.662 0.000 -3.662) 5.178 6.631 ( -0.255 0.000 -0.255) 0.360 6.722 ( 2.775 0.000 2.775) 3.924 6.774 ( 2.778 0.000 2.778) 3.928 6.897 ( 0.284 0.000 0.284) 0.401 7.279 ( 6.161 -0.000 6.161) 8.713 7.443 ( 9.357 0.000 9.357) 13.233 7.719 ( 2.785 0.000 2.785) 3.939 7.732 ( 3.501 -0.000 3.501) 4.951 7.763 ( 5.746 -0.000 5.746) 8.126 7.976 ( -0.790 0.000 -0.790) 1.117 8.046 ( -4.613 -0.000 -4.613) 6.524 8.146 ( -0.059 0.000 -0.059) 0.083 8.646 ( -0.996 0.000 -0.996) 1.408 8.682 ( -0.352 0.000 -0.352) 0.498 8.779 ( -3.570 0.000 -3.570) 5.048 8.784 ( -3.458 0.000 -3.458) 4.891 9.398 ( 4.981 0.000 4.981) 7.044 9.865 ( 0.209 0.000 0.209) 0.296 10.395 ( -3.895 0.000 -3.895) 5.508 10.479 ( -2.180 0.000 -2.180) 3.083 ======================= Grid point 100 (25/29) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-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| 1.529 ( 0.000 1.303 10.814) 10.893 1.586 ( 0.000 6.118 5.059) 7.939 1.691 ( 0.000 -8.955 12.607) 15.464 1.903 ( 0.000 4.301 10.982) 11.794 1.911 ( 0.000 0.557 6.908) 6.930 2.155 ( -0.000 -4.392 -4.406) 6.221 2.386 ( 0.000 -6.994 8.704) 11.166 2.633 ( 0.000 -0.269 2.382) 2.397 2.695 ( 0.000 -2.526 5.561) 6.108 2.765 ( 0.000 4.054 3.342) 5.254 3.078 ( 0.000 12.797 16.981) 21.263 3.382 ( -0.000 -8.292 -5.042) 9.705 3.920 ( 0.000 4.525 3.914) 5.983 4.083 ( 0.000 12.809 2.105) 12.981 4.642 ( -0.000 -10.561 -14.851) 18.223 4.697 ( -0.000 -2.381 -11.260) 11.509 4.791 ( -0.000 -3.558 -8.739) 9.436 5.161 ( -0.000 1.586 -13.924) 14.014 5.808 ( 0.000 6.552 1.163) 6.654 5.833 ( 0.000 9.827 0.127) 9.828 6.367 ( 0.000 -8.393 12.110) 14.734 6.514 ( 0.000 1.783 13.264) 13.383 6.728 ( 0.000 0.543 4.747) 4.778 6.776 ( 0.000 0.064 1.959) 1.960 6.850 ( -0.000 -9.537 -6.691) 11.650 6.974 ( -0.000 -2.075 -0.967) 2.289 7.133 ( 0.000 8.458 16.486) 18.529 7.643 ( 0.000 -2.019 9.705) 9.912 7.731 ( 0.000 -1.670 8.997) 9.151 7.779 ( 0.000 0.069 14.745) 14.745 7.877 ( 0.000 0.200 6.578) 6.581 7.969 ( 0.000 -1.613 1.817) 2.429 8.016 ( -0.000 -3.126 -10.402) 10.862 8.147 ( -0.000 1.463 -5.652) 5.838 8.610 ( 0.000 2.147 -1.786) 2.792 8.636 ( 0.000 2.755 -0.705) 2.843 8.754 ( -0.000 -1.467 -7.289) 7.435 8.758 ( -0.000 -1.576 -5.959) 6.164 9.395 ( 0.000 3.087 11.969) 12.361 9.838 ( -0.000 3.088 -4.580) 5.524 10.331 ( -0.000 -0.388 -0.684) 0.787 10.471 ( -0.000 -0.249 -5.102) 5.108 ======================= Grid point 101 (26/29) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-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| 1.552 ( 11.268 4.456 2.756) 12.427 1.722 ( 3.032 -8.950 12.192) 15.425 1.795 ( -7.708 5.210 5.560) 10.839 1.904 ( 6.352 -4.188 -1.278) 7.715 1.994 ( 1.831 0.523 3.948) 4.383 2.111 ( -2.486 0.471 -0.864) 2.674 2.353 ( 8.695 -5.362 6.942) 12.351 2.652 ( -2.374 -0.730 -1.422) 2.862 2.717 ( 1.844 -1.607 4.194) 4.855 2.811 ( -1.654 0.053 -2.025) 2.615 3.262 ( 2.881 0.000 1.625) 3.308 3.353 ( -5.378 4.927 0.200) 7.297 4.056 ( -5.376 0.091 5.510) 7.699 4.227 ( -2.764 4.008 -4.762) 6.810 4.352 ( 7.584 0.863 -0.457) 7.647 4.531 ( 0.734 -3.519 -10.053) 10.677 4.778 ( -2.047 -0.550 3.538) 4.124 5.046 ( -6.093 1.593 -11.669) 13.260 5.857 ( 4.196 6.525 1.020) 7.824 6.029 ( -8.863 7.771 0.077) 11.787 6.376 ( 3.519 -6.135 9.583) 11.911 6.586 ( 0.679 -12.654 -6.791) 14.377 6.679 ( 1.940 1.723 7.243) 7.694 6.779 ( 1.380 0.939 2.243) 2.796 6.817 ( 1.189 0.926 1.308) 1.995 6.886 ( 3.081 0.521 -5.113) 5.993 7.415 ( 0.086 2.496 15.235) 15.438 7.668 ( 6.739 -4.526 5.703) 9.921 7.750 ( -0.441 -0.721 -2.476) 2.616 7.831 ( 2.988 -3.763 1.025) 4.913 7.925 ( 2.191 0.929 -2.834) 3.700 7.938 ( 3.671 -0.467 7.863) 8.690 7.967 ( -4.392 -2.183 -0.039) 4.905 8.130 ( 0.236 2.257 -1.100) 2.521 8.612 ( -0.831 1.412 -1.367) 2.133 8.659 ( -1.513 -0.910 -3.081) 3.551 8.685 ( -2.807 2.276 -2.401) 4.339 8.703 ( -1.973 0.072 -3.605) 4.110 9.536 ( 4.773 0.832 8.627) 9.894 9.820 ( -3.138 1.876 -4.100) 5.493 10.334 ( -0.586 0.024 -0.547) 0.802 10.418 ( -1.901 0.173 -3.567) 4.045 ======================= Grid point 102 (27/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-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| 1.467 ( 15.271 4.908 0.000) 16.041 1.638 ( 8.919 -5.415 0.000) 10.434 1.755 ( 2.993 -7.129 0.000) 7.731 1.956 ( -0.043 1.819 -0.000) 1.819 1.963 ( 3.153 -3.403 0.000) 4.639 2.114 ( 0.607 -2.319 0.000) 2.397 2.247 ( 8.893 2.919 0.000) 9.360 2.640 ( 1.810 -0.419 0.000) 1.858 2.690 ( 2.731 -2.595 0.000) 3.767 2.804 ( -0.691 0.616 -0.000) 0.926 3.280 ( -0.227 1.134 -0.000) 1.157 3.353 ( 3.651 -6.944 0.000) 7.846 3.977 ( 4.939 -3.185 0.000) 5.876 4.314 ( -2.462 -4.323 0.000) 4.975 4.406 ( -6.144 6.424 -0.000) 8.889 4.561 ( -9.942 11.907 -0.000) 15.512 4.767 ( -0.270 -3.670 0.000) 3.680 5.138 ( -11.857 3.802 -0.000) 12.452 5.880 ( 3.374 3.126 -0.000) 4.600 6.102 ( -3.602 -9.906 0.000) 10.541 6.321 ( 6.066 -8.066 0.000) 10.092 6.464 ( 5.860 7.447 -0.000) 9.476 6.653 ( 0.926 0.282 0.000) 0.968 6.758 ( 4.201 -0.976 0.000) 4.312 6.820 ( 1.615 -0.663 0.000) 1.746 6.885 ( 1.132 5.183 -0.000) 5.305 7.376 ( 7.462 -11.824 0.000) 13.981 7.608 ( 8.418 0.267 0.000) 8.422 7.739 ( 2.533 -1.659 0.000) 3.028 7.800 ( 0.249 4.246 -0.000) 4.253 7.802 ( 12.053 -1.958 0.000) 12.211 7.956 ( 1.289 -0.489 0.000) 1.378 7.982 ( -4.205 -0.294 -0.000) 4.215 8.166 ( -2.748 0.880 -0.000) 2.886 8.638 ( -1.065 1.692 -0.000) 1.999 8.651 ( -2.094 -0.842 -0.000) 2.257 8.724 ( -3.738 1.260 -0.000) 3.944 8.742 ( -5.174 0.642 -0.000) 5.214 9.469 ( 9.539 -2.927 0.000) 9.978 9.878 ( -4.966 0.351 -0.000) 4.978 10.321 ( 0.017 0.328 -0.000) 0.328 10.456 ( -4.565 1.166 -0.000) 4.711 ======================= Grid point 109 (28/29) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-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| 1.641 ( 0.000 4.736 -0.090) 4.737 1.641 ( -0.000 4.736 0.090) 4.737 1.953 ( -0.000 -5.135 -6.943) 8.636 1.953 ( 0.000 -5.135 6.943) 8.636 2.057 ( -0.000 -0.738 -4.139) 4.205 2.057 ( 0.000 -0.738 4.139) 4.205 2.587 ( 0.000 -4.827 -5.821) 7.562 2.587 ( -0.000 -4.827 5.821) 7.562 2.794 ( 0.000 -0.789 -1.461) 1.661 2.794 ( -0.000 -0.789 1.461) 1.661 3.285 ( -0.000 0.911 -3.467) 3.585 3.285 ( 0.000 0.911 3.467) 3.585 4.061 ( 0.000 6.981 -5.880) 9.128 4.061 ( 0.000 6.981 5.880) 9.128 4.470 ( 0.000 -4.719 -2.953) 5.566 4.470 ( -0.000 -4.719 2.953) 5.566 4.843 ( -0.000 2.129 -10.694) 10.904 4.843 ( 0.000 2.129 10.694) 10.904 5.829 ( 0.000 8.275 -0.142) 8.276 5.829 ( -0.000 8.275 0.142) 8.276 6.619 ( -0.000 -8.505 -8.855) 12.277 6.619 ( -0.000 -8.505 8.855) 12.277 6.762 ( -0.000 -0.003 -3.637) 3.637 6.762 ( 0.000 -0.003 3.637) 3.637 6.849 ( -0.000 -0.410 -4.211) 4.231 6.849 ( 0.000 -0.410 4.211) 4.231 7.595 ( -0.000 1.107 -17.850) 17.885 7.595 ( 0.000 1.107 17.850) 17.885 7.859 ( -0.000 -4.617 -7.625) 8.914 7.859 ( 0.000 -4.617 7.625) 8.914 7.951 ( -0.000 -2.312 -2.568) 3.455 7.951 ( -0.000 -2.312 2.568) 3.455 8.066 ( -0.000 1.720 -5.501) 5.763 8.066 ( 0.000 1.720 5.501) 5.763 8.592 ( -0.000 1.327 -2.679) 2.989 8.592 ( 0.000 1.327 2.679) 2.989 8.653 ( -0.000 0.913 -1.727) 1.954 8.653 ( 0.000 0.913 1.727) 1.954 9.671 ( -0.000 2.412 -9.705) 10.000 9.671 ( 0.000 2.412 9.705) 10.000 10.358 ( -0.000 -0.140 -3.277) 3.280 10.358 ( 0.000 -0.140 3.277) 3.280 ======================= Grid point 180 (29/29) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-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| 1.761 ( 0.000 0.000 -5.461) 5.461 1.761 ( 0.000 0.000 5.461) 5.461 1.817 ( 0.000 -0.000 -6.863) 6.863 1.817 ( -0.000 -0.000 6.863) 6.863 2.050 ( 0.000 -0.000 -4.672) 4.672 2.050 ( 0.000 -0.000 4.672) 4.672 2.530 ( 0.000 -0.000 -10.303) 10.303 2.530 ( 0.000 0.000 10.303) 10.303 2.767 ( 0.000 0.000 -2.658) 2.658 2.767 ( 0.000 -0.000 2.658) 2.658 3.318 ( 0.000 -0.000 -2.890) 2.890 3.318 ( 0.000 0.000 2.890) 2.890 4.125 ( 0.000 0.000 -6.445) 6.445 4.125 ( -0.000 -0.000 6.445) 6.445 4.440 ( 0.000 -0.000 -2.251) 2.251 4.440 ( 0.000 -0.000 2.251) 2.251 4.861 ( -0.000 0.000 -8.781) 8.781 4.861 ( 0.000 0.000 8.781) 8.781 5.990 ( 0.000 -0.000 -5.080) 5.080 5.990 ( 0.000 -0.000 5.080) 5.080 6.424 ( 0.000 0.000 -3.381) 3.381 6.424 ( -0.000 -0.000 3.381) 3.381 6.820 ( 0.000 -0.000 -6.248) 6.248 6.820 ( -0.000 -0.000 6.248) 6.248 6.825 ( 0.000 0.000 -1.168) 1.168 6.825 ( 0.000 0.000 1.168) 1.168 7.604 ( 0.000 0.000 -9.759) 9.759 7.604 ( 0.000 -0.000 9.759) 9.759 7.780 ( 0.000 -0.000 -5.015) 5.015 7.780 ( 0.000 0.000 5.015) 5.015 7.929 ( 0.000 -0.000 -0.221) 0.221 7.929 ( -0.000 -0.000 0.221) 0.221 8.088 ( 0.000 -0.000 -6.295) 6.295 8.088 ( -0.000 -0.000 6.295) 6.295 8.606 ( -0.000 -0.000 -0.541) 0.541 8.606 ( 0.000 -0.000 0.541) 0.541 8.672 ( 0.000 -0.000 -0.287) 0.287 8.672 ( 0.000 0.000 0.287) 0.287 9.706 ( -0.000 -0.000 -8.919) 8.919 9.706 ( 0.000 -0.000 8.919) 8.919 10.356 ( 0.000 -0.000 -2.982) 2.982 10.356 ( 0.000 -0.000 2.982) 2.982 =================== 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 10.0 845.228 845.228 845.228 -0.000 0.000 0.000 3/21504 20.0 304.023 304.023 304.023 -0.000 0.000 0.000 3/21504 30.0 160.316 160.316 160.316 -0.000 0.000 0.000 3/21504 40.0 98.588 98.588 98.588 -0.000 0.000 0.000 3/21504 50.0 66.332 66.332 66.332 -0.000 0.000 0.000 3/21504 60.0 47.643 47.643 47.643 -0.000 0.000 0.000 3/21504 70.0 36.068 36.068 36.068 -0.000 0.000 0.000 3/21504 80.0 28.505 28.505 28.505 -0.000 0.000 0.000 3/21504 90.0 23.328 23.328 23.328 -0.000 0.000 0.000 3/21504 100.0 19.636 19.636 19.636 -0.000 0.000 0.000 3/21504 110.0 16.907 16.907 16.907 -0.000 0.000 0.000 3/21504 120.0 14.825 14.825 14.825 -0.000 0.000 0.000 3/21504 130.0 13.194 13.194 13.194 -0.000 0.000 0.000 3/21504 140.0 11.887 11.887 11.887 -0.000 0.000 0.000 3/21504 150.0 10.817 10.817 10.817 -0.000 0.000 0.000 3/21504 160.0 9.928 9.928 9.928 -0.000 0.000 0.000 3/21504 170.0 9.177 9.177 9.177 -0.000 0.000 0.000 3/21504 180.0 8.534 8.534 8.534 -0.000 0.000 0.000 3/21504 190.0 7.979 7.979 7.979 -0.000 0.000 0.000 3/21504 200.0 7.493 7.493 7.493 -0.000 0.000 0.000 3/21504 210.0 7.066 7.066 7.066 -0.000 0.000 0.000 3/21504 220.0 6.686 6.686 6.686 -0.000 0.000 0.000 3/21504 230.0 6.346 6.346 6.346 -0.000 0.000 0.000 3/21504 240.0 6.041 6.041 6.041 -0.000 0.000 0.000 3/21504 250.0 5.764 5.764 5.764 -0.000 0.000 0.000 3/21504 260.0 5.513 5.513 5.513 -0.000 0.000 0.000 3/21504 270.0 5.283 5.283 5.283 -0.000 0.000 0.000 3/21504 280.0 5.073 5.073 5.073 -0.000 0.000 0.000 3/21504 290.0 4.879 4.879 4.879 -0.000 0.000 0.000 3/21504 300.0 4.700 4.700 4.700 -0.000 0.000 0.000 3/21504 310.0 4.534 4.534 4.534 -0.000 0.000 0.000 3/21504 320.0 4.379 4.379 4.379 -0.000 0.000 0.000 3/21504 330.0 4.235 4.235 4.235 -0.000 0.000 0.000 3/21504 340.0 4.101 4.101 4.101 -0.000 0.000 0.000 3/21504 350.0 3.975 3.975 3.975 -0.000 0.000 0.000 3/21504 360.0 3.857 3.857 3.857 -0.000 0.000 0.000 3/21504 370.0 3.746 3.746 3.746 -0.000 0.000 0.000 3/21504 380.0 3.641 3.641 3.641 -0.000 0.000 0.000 3/21504 390.0 3.542 3.542 3.542 -0.000 0.000 0.000 3/21504 400.0 3.448 3.448 3.448 -0.000 0.000 0.000 3/21504 410.0 3.359 3.359 3.359 -0.000 0.000 0.000 3/21504 420.0 3.275 3.275 3.275 -0.000 0.000 0.000 3/21504 430.0 3.195 3.195 3.195 -0.000 0.000 0.000 3/21504 440.0 3.119 3.119 3.119 -0.000 0.000 0.000 3/21504 450.0 3.047 3.047 3.047 -0.000 0.000 0.000 3/21504 460.0 2.978 2.978 2.978 -0.000 0.000 0.000 3/21504 470.0 2.912 2.912 2.912 -0.000 0.000 0.000 3/21504 480.0 2.849 2.849 2.849 -0.000 0.000 0.000 3/21504 490.0 2.788 2.788 2.788 -0.000 0.000 0.000 3/21504 500.0 2.730 2.730 2.730 -0.000 0.000 0.000 3/21504 510.0 2.675 2.675 2.675 -0.000 0.000 0.000 3/21504 520.0 2.622 2.622 2.622 -0.000 0.000 0.000 3/21504 530.0 2.571 2.571 2.571 -0.000 0.000 0.000 3/21504 540.0 2.522 2.522 2.522 -0.000 0.000 0.000 3/21504 550.0 2.474 2.474 2.474 -0.000 0.000 0.000 3/21504 560.0 2.429 2.429 2.429 -0.000 0.000 0.000 3/21504 570.0 2.385 2.385 2.385 -0.000 0.000 0.000 3/21504 580.0 2.343 2.343 2.343 -0.000 0.000 0.000 3/21504 590.0 2.302 2.302 2.302 -0.000 0.000 0.000 3/21504 600.0 2.263 2.263 2.263 -0.000 0.000 0.000 3/21504 610.0 2.225 2.225 2.225 -0.000 0.000 0.000 3/21504 620.0 2.188 2.188 2.188 -0.000 0.000 0.000 3/21504 630.0 2.153 2.153 2.153 -0.000 0.000 0.000 3/21504 640.0 2.118 2.118 2.118 -0.000 0.000 0.000 3/21504 650.0 2.085 2.085 2.085 -0.000 0.000 0.000 3/21504 660.0 2.053 2.053 2.053 -0.000 0.000 0.000 3/21504 670.0 2.022 2.022 2.022 -0.000 0.000 0.000 3/21504 680.0 1.991 1.991 1.991 -0.000 0.000 0.000 3/21504 690.0 1.962 1.962 1.962 -0.000 0.000 0.000 3/21504 700.0 1.933 1.933 1.933 -0.000 0.000 0.000 3/21504 710.0 1.906 1.906 1.906 -0.000 0.000 0.000 3/21504 720.0 1.879 1.879 1.879 -0.000 0.000 0.000 3/21504 730.0 1.852 1.852 1.852 -0.000 0.000 0.000 3/21504 740.0 1.827 1.827 1.827 -0.000 0.000 0.000 3/21504 750.0 1.802 1.802 1.802 -0.000 0.000 0.000 3/21504 760.0 1.778 1.778 1.778 -0.000 0.000 0.000 3/21504 770.0 1.755 1.755 1.755 -0.000 0.000 0.000 3/21504 780.0 1.732 1.732 1.732 -0.000 0.000 0.000 3/21504 790.0 1.710 1.710 1.710 -0.000 0.000 0.000 3/21504 800.0 1.688 1.688 1.688 -0.000 0.000 0.000 3/21504 810.0 1.667 1.667 1.667 -0.000 0.000 0.000 3/21504 820.0 1.646 1.646 1.646 -0.000 0.000 0.000 3/21504 830.0 1.626 1.626 1.626 -0.000 0.000 0.000 3/21504 840.0 1.607 1.607 1.607 -0.000 0.000 0.000 3/21504 850.0 1.588 1.588 1.588 -0.000 0.000 0.000 3/21504 860.0 1.569 1.569 1.569 -0.000 0.000 0.000 3/21504 870.0 1.551 1.551 1.551 -0.000 0.000 0.000 3/21504 880.0 1.533 1.533 1.533 -0.000 0.000 0.000 3/21504 890.0 1.515 1.515 1.515 -0.000 0.000 0.000 3/21504 900.0 1.498 1.498 1.498 -0.000 0.000 0.000 3/21504 910.0 1.482 1.482 1.482 -0.000 0.000 0.000 3/21504 920.0 1.465 1.465 1.465 -0.000 0.000 0.000 3/21504 930.0 1.450 1.450 1.450 -0.000 0.000 0.000 3/21504 940.0 1.434 1.434 1.434 -0.000 0.000 0.000 3/21504 950.0 1.419 1.419 1.419 -0.000 0.000 0.000 3/21504 960.0 1.404 1.404 1.404 -0.000 0.000 0.000 3/21504 970.0 1.389 1.389 1.389 -0.000 0.000 0.000 3/21504 980.0 1.375 1.375 1.375 -0.000 0.000 0.000 3/21504 990.0 1.361 1.361 1.361 -0.000 0.000 0.000 3/21504 1000.0 1.347 1.347 1.347 -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 05:03:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|