----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:47:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.336446145000001 5.336446145000001 b 5.336446145000001 0.000000000000000 5.336446145000001 c 5.336446145000001 5.336446145000001 0.000000000000000 Atomic positions (fractional): *1 S 0.88519845908506 0.88519845908506 0.34440462274481 32.065 2 S 0.36480154091494 0.36480154091494 0.36480154091494 32.065 3 S 0.36480154091494 0.90559537725519 0.36480154091494 32.065 4 S 0.90559537725519 0.36480154091494 0.36480154091494 32.065 5 S 0.88519845908506 0.34440462274481 0.88519845908506 32.065 6 S 0.34440462274481 0.88519845908506 0.88519845908506 32.065 7 S 0.36480154091494 0.36480154091494 0.90559537725519 32.065 8 S 0.88519845908506 0.88519845908506 0.88519845908506 32.065 *9 Sc 0.12500000000000 0.62500000000000 0.12500000000000 44.956 10 Sc 0.62500000000000 0.12500000000000 0.12500000000000 44.956 11 Sc 0.12500000000000 0.12500000000000 0.12500000000000 44.956 12 Sc 0.12500000000000 0.12500000000000 0.62500000000000 44.956 *13 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 14 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.672892290000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.672892290000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.672892290000002 Atomic positions (fractional): *1 S 0.11480154091494 0.11480154091494 0.88519845908506 32.065 > 1 2 S 0.36480154091494 0.86480154091494 0.86480154091494 32.065 > 2 3 S 0.13519845908506 0.86480154091494 0.63519845908506 32.065 > 3 4 S 0.86480154091494 0.13519845908506 0.63519845908506 32.065 > 4 5 S 0.11480154091494 0.38519845908506 0.61480154091494 32.065 > 5 6 S 0.38519845908506 0.11480154091494 0.61480154091494 32.065 > 6 7 S 0.63519845908506 0.13519845908506 0.86480154091494 32.065 > 7 8 S 0.38519845908506 0.38519845908506 0.88519845908506 32.065 > 8 9 S 0.11480154091494 0.61480154091494 0.38519845908506 32.065 > 1 10 S 0.36480154091494 0.36480154091494 0.36480154091494 32.065 > 2 11 S 0.13519845908506 0.36480154091494 0.13519845908506 32.065 > 3 12 S 0.86480154091494 0.63519845908506 0.13519845908506 32.065 > 4 13 S 0.11480154091494 0.88519845908506 0.11480154091494 32.065 > 5 14 S 0.38519845908506 0.61480154091494 0.11480154091494 32.065 > 6 15 S 0.63519845908506 0.63519845908506 0.36480154091494 32.065 > 7 16 S 0.38519845908506 0.88519845908506 0.38519845908506 32.065 > 8 17 S 0.61480154091494 0.11480154091494 0.38519845908506 32.065 > 1 18 S 0.86480154091494 0.86480154091494 0.36480154091494 32.065 > 2 19 S 0.63519845908506 0.86480154091494 0.13519845908506 32.065 > 3 20 S 0.36480154091494 0.13519845908506 0.13519845908506 32.065 > 4 21 S 0.61480154091494 0.38519845908506 0.11480154091494 32.065 > 5 22 S 0.88519845908506 0.11480154091494 0.11480154091494 32.065 > 6 23 S 0.13519845908506 0.13519845908506 0.36480154091494 32.065 > 7 24 S 0.88519845908506 0.38519845908506 0.38519845908506 32.065 > 8 25 S 0.61480154091494 0.61480154091494 0.88519845908506 32.065 > 1 26 S 0.86480154091494 0.36480154091494 0.86480154091494 32.065 > 2 27 S 0.63519845908506 0.36480154091494 0.63519845908506 32.065 > 3 28 S 0.36480154091494 0.63519845908506 0.63519845908506 32.065 > 4 29 S 0.61480154091494 0.88519845908506 0.61480154091494 32.065 > 5 30 S 0.88519845908506 0.61480154091494 0.61480154091494 32.065 > 6 31 S 0.13519845908506 0.63519845908506 0.86480154091494 32.065 > 7 32 S 0.88519845908506 0.88519845908506 0.88519845908506 32.065 > 8 *33 Sc 0.37500000000000 0.62500000000000 0.87500000000000 44.956 > 9 34 Sc 0.12500000000000 0.87500000000000 0.87500000000000 44.956 > 10 35 Sc 0.12500000000000 0.62500000000000 0.62500000000000 44.956 > 11 36 Sc 0.37500000000000 0.87500000000000 0.62500000000000 44.956 > 12 37 Sc 0.37500000000000 0.12500000000000 0.37500000000000 44.956 > 9 38 Sc 0.12500000000000 0.37500000000000 0.37500000000000 44.956 > 10 39 Sc 0.12500000000000 0.12500000000000 0.12500000000000 44.956 > 11 40 Sc 0.37500000000000 0.37500000000000 0.12500000000000 44.956 > 12 41 Sc 0.87500000000000 0.62500000000000 0.37500000000000 44.956 > 9 42 Sc 0.62500000000000 0.87500000000000 0.37500000000000 44.956 > 10 43 Sc 0.62500000000000 0.62500000000000 0.12500000000000 44.956 > 11 44 Sc 0.87500000000000 0.87500000000000 0.12500000000000 44.956 > 12 45 Sc 0.87500000000000 0.12500000000000 0.87500000000000 44.956 > 9 46 Sc 0.62500000000000 0.37500000000000 0.87500000000000 44.956 > 10 47 Sc 0.62500000000000 0.12500000000000 0.62500000000000 44.956 > 11 48 Sc 0.87500000000000 0.37500000000000 0.62500000000000 44.956 > 12 *49 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 13 50 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 14 51 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 13 52 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 14 53 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 13 54 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 14 55 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 13 56 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.672892290000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.672892290000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.672892290000002 Atomic positions (fractional): *1 S 0.11480154091494 0.11480154091494 0.88519845908506 32.065 > 1 2 S 0.36480154091494 0.86480154091494 0.86480154091494 32.065 > 2 3 S 0.13519845908506 0.86480154091494 0.63519845908506 32.065 > 3 4 S 0.86480154091494 0.13519845908506 0.63519845908506 32.065 > 4 5 S 0.11480154091494 0.38519845908506 0.61480154091494 32.065 > 5 6 S 0.38519845908506 0.11480154091494 0.61480154091494 32.065 > 6 7 S 0.63519845908506 0.13519845908506 0.86480154091494 32.065 > 7 8 S 0.38519845908506 0.38519845908506 0.88519845908506 32.065 > 8 9 S 0.11480154091494 0.61480154091494 0.38519845908506 32.065 > 1 10 S 0.36480154091494 0.36480154091494 0.36480154091494 32.065 > 2 11 S 0.13519845908506 0.36480154091494 0.13519845908506 32.065 > 3 12 S 0.86480154091494 0.63519845908506 0.13519845908506 32.065 > 4 13 S 0.11480154091494 0.88519845908506 0.11480154091494 32.065 > 5 14 S 0.38519845908506 0.61480154091494 0.11480154091494 32.065 > 6 15 S 0.63519845908506 0.63519845908506 0.36480154091494 32.065 > 7 16 S 0.38519845908506 0.88519845908506 0.38519845908506 32.065 > 8 17 S 0.61480154091494 0.11480154091494 0.38519845908506 32.065 > 1 18 S 0.86480154091494 0.86480154091494 0.36480154091494 32.065 > 2 19 S 0.63519845908506 0.86480154091494 0.13519845908506 32.065 > 3 20 S 0.36480154091494 0.13519845908506 0.13519845908506 32.065 > 4 21 S 0.61480154091494 0.38519845908506 0.11480154091494 32.065 > 5 22 S 0.88519845908506 0.11480154091494 0.11480154091494 32.065 > 6 23 S 0.13519845908506 0.13519845908506 0.36480154091494 32.065 > 7 24 S 0.88519845908506 0.38519845908506 0.38519845908506 32.065 > 8 25 S 0.61480154091494 0.61480154091494 0.88519845908506 32.065 > 1 26 S 0.86480154091494 0.36480154091494 0.86480154091494 32.065 > 2 27 S 0.63519845908506 0.36480154091494 0.63519845908506 32.065 > 3 28 S 0.36480154091494 0.63519845908506 0.63519845908506 32.065 > 4 29 S 0.61480154091494 0.88519845908506 0.61480154091494 32.065 > 5 30 S 0.88519845908506 0.61480154091494 0.61480154091494 32.065 > 6 31 S 0.13519845908506 0.63519845908506 0.86480154091494 32.065 > 7 32 S 0.88519845908506 0.88519845908506 0.88519845908506 32.065 > 8 *33 Sc 0.37500000000000 0.62500000000000 0.87500000000000 44.956 > 9 34 Sc 0.12500000000000 0.87500000000000 0.87500000000000 44.956 > 10 35 Sc 0.12500000000000 0.62500000000000 0.62500000000000 44.956 > 11 36 Sc 0.37500000000000 0.87500000000000 0.62500000000000 44.956 > 12 37 Sc 0.37500000000000 0.12500000000000 0.37500000000000 44.956 > 9 38 Sc 0.12500000000000 0.37500000000000 0.37500000000000 44.956 > 10 39 Sc 0.12500000000000 0.12500000000000 0.12500000000000 44.956 > 11 40 Sc 0.37500000000000 0.37500000000000 0.12500000000000 44.956 > 12 41 Sc 0.87500000000000 0.62500000000000 0.37500000000000 44.956 > 9 42 Sc 0.62500000000000 0.87500000000000 0.37500000000000 44.956 > 10 43 Sc 0.62500000000000 0.62500000000000 0.12500000000000 44.956 > 11 44 Sc 0.87500000000000 0.87500000000000 0.12500000000000 44.956 > 12 45 Sc 0.87500000000000 0.12500000000000 0.87500000000000 44.956 > 9 46 Sc 0.62500000000000 0.37500000000000 0.87500000000000 44.956 > 10 47 Sc 0.62500000000000 0.12500000000000 0.62500000000000 44.956 > 11 48 Sc 0.87500000000000 0.37500000000000 0.62500000000000 44.956 > 12 *49 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 13 50 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 14 51 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 13 52 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 14 53 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 13 54 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 14 55 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 13 56 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.7389385 0.0000000 0.0000000 0.0000000 7.7389385 0.0000000 0.0000000 0.0000000 7.7389385 -------------------------- Born effective charges -------------------------- 1 S -2.5539889 -0.1210385 0.1210385 -0.1210385 -2.5539889 0.1210385 0.1210385 0.1210385 -2.5539889 2 S -2.5539889 -0.1210385 -0.1210385 -0.1210385 -2.5539889 -0.1210385 -0.1210385 -0.1210385 -2.5539889 3 S -2.5539889 0.1210385 -0.1210385 0.1210385 -2.5539889 0.1210385 -0.1210385 0.1210385 -2.5539889 4 S -2.5539889 0.1210385 0.1210385 0.1210385 -2.5539889 -0.1210385 0.1210385 -0.1210385 -2.5539889 5 S -2.5539889 0.1210385 -0.1210385 0.1210385 -2.5539889 0.1210385 -0.1210385 0.1210385 -2.5539889 6 S -2.5539889 0.1210385 0.1210385 0.1210385 -2.5539889 -0.1210385 0.1210385 -0.1210385 -2.5539889 7 S -2.5539889 -0.1210385 0.1210385 -0.1210385 -2.5539889 0.1210385 0.1210385 0.1210385 -2.5539889 8 S -2.5539889 -0.1210385 -0.1210385 -0.1210385 -2.5539889 -0.1210385 -0.1210385 -0.1210385 -2.5539889 9 Sc 3.8168132 -0.6750627 0.6750627 -0.6750627 3.8168132 -0.6750627 0.6750627 -0.6750627 3.8168132 10 Sc 3.8168132 -0.6750627 -0.6750627 -0.6750627 3.8168132 0.6750627 -0.6750627 0.6750627 3.8168132 11 Sc 3.8168132 0.6750627 0.6750627 0.6750627 3.8168132 0.6750627 0.6750627 0.6750627 3.8168132 12 Sc 3.8168132 0.6750627 -0.6750627 0.6750627 3.8168132 -0.6750627 -0.6750627 -0.6750627 3.8168132 13 Cd 2.5823290 0.0000000 0.0000000 0.0000000 2.5823290 0.0000000 0.0000000 0.0000000 2.5823290 14 Cd 2.5823290 0.0000000 0.0000000 0.0000000 2.5823290 0.0000000 0.0000000 0.0000000 2.5823290 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.017 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.019 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:47:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:47:22]------------------------- 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 5.336446145000001 5.336446145000001 b 5.336446145000001 0.000000000000000 5.336446145000001 c 5.336446145000001 5.336446145000001 0.000000000000000 Atomic positions (fractional): 1 S 0.88519845908506 0.88519845908506 0.34440462274481 32.065 2 S 0.36480154091494 0.36480154091494 0.36480154091494 32.065 3 S 0.36480154091494 0.90559537725519 0.36480154091494 32.065 4 S 0.90559537725519 0.36480154091494 0.36480154091494 32.065 5 S 0.88519845908506 0.34440462274481 0.88519845908506 32.065 6 S 0.34440462274481 0.88519845908506 0.88519845908506 32.065 7 S 0.36480154091494 0.36480154091494 0.90559537725519 32.065 8 S 0.88519845908506 0.88519845908506 0.88519845908506 32.065 9 Sc 0.12500000000000 0.62500000000000 0.12500000000000 44.956 10 Sc 0.62500000000000 0.12500000000000 0.12500000000000 44.956 11 Sc 0.12500000000000 0.12500000000000 0.12500000000000 44.956 12 Sc 0.12500000000000 0.12500000000000 0.62500000000000 44.956 13 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 14 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.672892290000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.672892290000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.672892290000002 Atomic positions (fractional): 1 S 0.11480154091494 0.11480154091494 0.88519845908506 32.065 > 1 2 S 0.36480154091494 0.86480154091494 0.86480154091494 32.065 > 2 3 S 0.13519845908506 0.86480154091494 0.63519845908506 32.065 > 3 4 S 0.86480154091494 0.13519845908506 0.63519845908506 32.065 > 4 5 S 0.11480154091494 0.38519845908506 0.61480154091494 32.065 > 5 6 S 0.38519845908506 0.11480154091494 0.61480154091494 32.065 > 6 7 S 0.63519845908506 0.13519845908506 0.86480154091494 32.065 > 7 8 S 0.38519845908506 0.38519845908506 0.88519845908506 32.065 > 8 9 S 0.11480154091494 0.61480154091494 0.38519845908506 32.065 > 1 10 S 0.36480154091494 0.36480154091494 0.36480154091494 32.065 > 2 11 S 0.13519845908506 0.36480154091494 0.13519845908506 32.065 > 3 12 S 0.86480154091494 0.63519845908506 0.13519845908506 32.065 > 4 13 S 0.11480154091494 0.88519845908506 0.11480154091494 32.065 > 5 14 S 0.38519845908506 0.61480154091494 0.11480154091494 32.065 > 6 15 S 0.63519845908506 0.63519845908506 0.36480154091494 32.065 > 7 16 S 0.38519845908506 0.88519845908506 0.38519845908506 32.065 > 8 17 S 0.61480154091494 0.11480154091494 0.38519845908506 32.065 > 1 18 S 0.86480154091494 0.86480154091494 0.36480154091494 32.065 > 2 19 S 0.63519845908506 0.86480154091494 0.13519845908506 32.065 > 3 20 S 0.36480154091494 0.13519845908506 0.13519845908506 32.065 > 4 21 S 0.61480154091494 0.38519845908506 0.11480154091494 32.065 > 5 22 S 0.88519845908506 0.11480154091494 0.11480154091494 32.065 > 6 23 S 0.13519845908506 0.13519845908506 0.36480154091494 32.065 > 7 24 S 0.88519845908506 0.38519845908506 0.38519845908506 32.065 > 8 25 S 0.61480154091494 0.61480154091494 0.88519845908506 32.065 > 1 26 S 0.86480154091494 0.36480154091494 0.86480154091494 32.065 > 2 27 S 0.63519845908506 0.36480154091494 0.63519845908506 32.065 > 3 28 S 0.36480154091494 0.63519845908506 0.63519845908506 32.065 > 4 29 S 0.61480154091494 0.88519845908506 0.61480154091494 32.065 > 5 30 S 0.88519845908506 0.61480154091494 0.61480154091494 32.065 > 6 31 S 0.13519845908506 0.63519845908506 0.86480154091494 32.065 > 7 32 S 0.88519845908506 0.88519845908506 0.88519845908506 32.065 > 8 33 Sc 0.37500000000000 0.62500000000000 0.87500000000000 44.956 > 33 34 Sc 0.12500000000000 0.87500000000000 0.87500000000000 44.956 > 34 35 Sc 0.12500000000000 0.62500000000000 0.62500000000000 44.956 > 35 36 Sc 0.37500000000000 0.87500000000000 0.62500000000000 44.956 > 36 37 Sc 0.37500000000000 0.12500000000000 0.37500000000000 44.956 > 33 38 Sc 0.12500000000000 0.37500000000000 0.37500000000000 44.956 > 34 39 Sc 0.12500000000000 0.12500000000000 0.12500000000000 44.956 > 35 40 Sc 0.37500000000000 0.37500000000000 0.12500000000000 44.956 > 36 41 Sc 0.87500000000000 0.62500000000000 0.37500000000000 44.956 > 33 42 Sc 0.62500000000000 0.87500000000000 0.37500000000000 44.956 > 34 43 Sc 0.62500000000000 0.62500000000000 0.12500000000000 44.956 > 35 44 Sc 0.87500000000000 0.87500000000000 0.12500000000000 44.956 > 36 45 Sc 0.87500000000000 0.12500000000000 0.87500000000000 44.956 > 33 46 Sc 0.62500000000000 0.37500000000000 0.87500000000000 44.956 > 34 47 Sc 0.62500000000000 0.12500000000000 0.62500000000000 44.956 > 35 48 Sc 0.87500000000000 0.37500000000000 0.62500000000000 44.956 > 36 49 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 49 50 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 50 51 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 49 52 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 50 53 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 49 54 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 50 55 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 49 56 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 50 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.7389385 0.0000000 0.0000000 0.0000000 7.7389385 0.0000000 0.0000000 0.0000000 7.7389385 -------------------------- Born effective charges -------------------------- 1 S -2.5539889 -0.1210385 0.1210385 -0.1210385 -2.5539889 0.1210385 0.1210385 0.1210385 -2.5539889 2 S -2.5539889 -0.1210385 -0.1210385 -0.1210385 -2.5539889 -0.1210385 -0.1210385 -0.1210385 -2.5539889 3 S -2.5539889 0.1210385 -0.1210385 0.1210385 -2.5539889 0.1210385 -0.1210385 0.1210385 -2.5539889 4 S -2.5539889 0.1210385 0.1210385 0.1210385 -2.5539889 -0.1210385 0.1210385 -0.1210385 -2.5539889 5 S -2.5539889 0.1210385 -0.1210385 0.1210385 -2.5539889 0.1210385 -0.1210385 0.1210385 -2.5539889 6 S -2.5539889 0.1210385 0.1210385 0.1210385 -2.5539889 -0.1210385 0.1210385 -0.1210385 -2.5539889 7 S -2.5539889 -0.1210385 0.1210385 -0.1210385 -2.5539889 0.1210385 0.1210385 0.1210385 -2.5539889 8 S -2.5539889 -0.1210385 -0.1210385 -0.1210385 -2.5539889 -0.1210385 -0.1210385 -0.1210385 -2.5539889 9 Sc 3.8168132 -0.6750627 0.6750627 -0.6750627 3.8168132 -0.6750627 0.6750627 -0.6750627 3.8168132 10 Sc 3.8168132 -0.6750627 -0.6750627 -0.6750627 3.8168132 0.6750627 -0.6750627 0.6750627 3.8168132 11 Sc 3.8168132 0.6750627 0.6750627 0.6750627 3.8168132 0.6750627 0.6750627 0.6750627 3.8168132 12 Sc 3.8168132 0.6750627 -0.6750627 0.6750627 3.8168132 -0.6750627 -0.6750627 -0.6750627 3.8168132 13 Cd 2.5823290 0.0000000 0.0000000 0.0000000 2.5823290 0.0000000 0.0000000 0.0000000 2.5823290 14 Cd 2.5823290 0.0000000 0.0000000 0.0000000 2.5823290 0.0000000 0.0000000 0.0000000 2.5823290 ---------------------------------------------------------------------------- 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[ 49, 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: 0.00000007 (xyz) 0.00000007 (xyz) 0.00000007 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:47:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:47:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.336446145000001 5.336446145000001 b 5.336446145000001 0.000000000000000 5.336446145000001 c 5.336446145000001 5.336446145000001 0.000000000000000 Atomic positions (fractional): 1 S 0.88519845908506 0.88519845908506 0.34440462274481 32.065 2 S 0.36480154091494 0.36480154091494 0.36480154091494 32.065 3 S 0.36480154091494 0.90559537725519 0.36480154091494 32.065 4 S 0.90559537725519 0.36480154091494 0.36480154091494 32.065 5 S 0.88519845908506 0.34440462274481 0.88519845908506 32.065 6 S 0.34440462274481 0.88519845908506 0.88519845908506 32.065 7 S 0.36480154091494 0.36480154091494 0.90559537725519 32.065 8 S 0.88519845908506 0.88519845908506 0.88519845908506 32.065 9 Sc 0.12500000000000 0.62500000000000 0.12500000000000 44.956 10 Sc 0.62500000000000 0.12500000000000 0.12500000000000 44.956 11 Sc 0.12500000000000 0.12500000000000 0.12500000000000 44.956 12 Sc 0.12500000000000 0.12500000000000 0.62500000000000 44.956 13 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 14 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.672892290000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.672892290000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.672892290000002 Atomic positions (fractional): 1 S 0.11480154091494 0.11480154091494 0.88519845908506 32.065 > 1 2 S 0.36480154091494 0.86480154091494 0.86480154091494 32.065 > 2 3 S 0.13519845908506 0.86480154091494 0.63519845908506 32.065 > 3 4 S 0.86480154091494 0.13519845908506 0.63519845908506 32.065 > 4 5 S 0.11480154091494 0.38519845908506 0.61480154091494 32.065 > 5 6 S 0.38519845908506 0.11480154091494 0.61480154091494 32.065 > 6 7 S 0.63519845908506 0.13519845908506 0.86480154091494 32.065 > 7 8 S 0.38519845908506 0.38519845908506 0.88519845908506 32.065 > 8 9 S 0.11480154091494 0.61480154091494 0.38519845908506 32.065 > 1 10 S 0.36480154091494 0.36480154091494 0.36480154091494 32.065 > 2 11 S 0.13519845908506 0.36480154091494 0.13519845908506 32.065 > 3 12 S 0.86480154091494 0.63519845908506 0.13519845908506 32.065 > 4 13 S 0.11480154091494 0.88519845908506 0.11480154091494 32.065 > 5 14 S 0.38519845908506 0.61480154091494 0.11480154091494 32.065 > 6 15 S 0.63519845908506 0.63519845908506 0.36480154091494 32.065 > 7 16 S 0.38519845908506 0.88519845908506 0.38519845908506 32.065 > 8 17 S 0.61480154091494 0.11480154091494 0.38519845908506 32.065 > 1 18 S 0.86480154091494 0.86480154091494 0.36480154091494 32.065 > 2 19 S 0.63519845908506 0.86480154091494 0.13519845908506 32.065 > 3 20 S 0.36480154091494 0.13519845908506 0.13519845908506 32.065 > 4 21 S 0.61480154091494 0.38519845908506 0.11480154091494 32.065 > 5 22 S 0.88519845908506 0.11480154091494 0.11480154091494 32.065 > 6 23 S 0.13519845908506 0.13519845908506 0.36480154091494 32.065 > 7 24 S 0.88519845908506 0.38519845908506 0.38519845908506 32.065 > 8 25 S 0.61480154091494 0.61480154091494 0.88519845908506 32.065 > 1 26 S 0.86480154091494 0.36480154091494 0.86480154091494 32.065 > 2 27 S 0.63519845908506 0.36480154091494 0.63519845908506 32.065 > 3 28 S 0.36480154091494 0.63519845908506 0.63519845908506 32.065 > 4 29 S 0.61480154091494 0.88519845908506 0.61480154091494 32.065 > 5 30 S 0.88519845908506 0.61480154091494 0.61480154091494 32.065 > 6 31 S 0.13519845908506 0.63519845908506 0.86480154091494 32.065 > 7 32 S 0.88519845908506 0.88519845908506 0.88519845908506 32.065 > 8 33 Sc 0.37500000000000 0.62500000000000 0.87500000000000 44.956 > 33 34 Sc 0.12500000000000 0.87500000000000 0.87500000000000 44.956 > 34 35 Sc 0.12500000000000 0.62500000000000 0.62500000000000 44.956 > 35 36 Sc 0.37500000000000 0.87500000000000 0.62500000000000 44.956 > 36 37 Sc 0.37500000000000 0.12500000000000 0.37500000000000 44.956 > 33 38 Sc 0.12500000000000 0.37500000000000 0.37500000000000 44.956 > 34 39 Sc 0.12500000000000 0.12500000000000 0.12500000000000 44.956 > 35 40 Sc 0.37500000000000 0.37500000000000 0.12500000000000 44.956 > 36 41 Sc 0.87500000000000 0.62500000000000 0.37500000000000 44.956 > 33 42 Sc 0.62500000000000 0.87500000000000 0.37500000000000 44.956 > 34 43 Sc 0.62500000000000 0.62500000000000 0.12500000000000 44.956 > 35 44 Sc 0.87500000000000 0.87500000000000 0.12500000000000 44.956 > 36 45 Sc 0.87500000000000 0.12500000000000 0.87500000000000 44.956 > 33 46 Sc 0.62500000000000 0.37500000000000 0.87500000000000 44.956 > 34 47 Sc 0.62500000000000 0.12500000000000 0.62500000000000 44.956 > 35 48 Sc 0.87500000000000 0.37500000000000 0.62500000000000 44.956 > 36 49 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 49 50 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 50 51 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 49 52 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 50 53 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 49 54 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 50 55 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 49 56 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 50 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.7389385 0.0000000 0.0000000 0.0000000 7.7389385 0.0000000 0.0000000 0.0000000 7.7389385 -------------------------- Born effective charges -------------------------- 1 S -2.5539889 -0.1210385 0.1210385 -0.1210385 -2.5539889 0.1210385 0.1210385 0.1210385 -2.5539889 2 S -2.5539889 -0.1210385 -0.1210385 -0.1210385 -2.5539889 -0.1210385 -0.1210385 -0.1210385 -2.5539889 3 S -2.5539889 0.1210385 -0.1210385 0.1210385 -2.5539889 0.1210385 -0.1210385 0.1210385 -2.5539889 4 S -2.5539889 0.1210385 0.1210385 0.1210385 -2.5539889 -0.1210385 0.1210385 -0.1210385 -2.5539889 5 S -2.5539889 0.1210385 -0.1210385 0.1210385 -2.5539889 0.1210385 -0.1210385 0.1210385 -2.5539889 6 S -2.5539889 0.1210385 0.1210385 0.1210385 -2.5539889 -0.1210385 0.1210385 -0.1210385 -2.5539889 7 S -2.5539889 -0.1210385 0.1210385 -0.1210385 -2.5539889 0.1210385 0.1210385 0.1210385 -2.5539889 8 S -2.5539889 -0.1210385 -0.1210385 -0.1210385 -2.5539889 -0.1210385 -0.1210385 -0.1210385 -2.5539889 9 Sc 3.8168132 -0.6750627 0.6750627 -0.6750627 3.8168132 -0.6750627 0.6750627 -0.6750627 3.8168132 10 Sc 3.8168132 -0.6750627 -0.6750627 -0.6750627 3.8168132 0.6750627 -0.6750627 0.6750627 3.8168132 11 Sc 3.8168132 0.6750627 0.6750627 0.6750627 3.8168132 0.6750627 0.6750627 0.6750627 3.8168132 12 Sc 3.8168132 0.6750627 -0.6750627 0.6750627 3.8168132 -0.6750627 -0.6750627 -0.6750627 3.8168132 13 Cd 2.5823290 0.0000000 0.0000000 0.0000000 2.5823290 0.0000000 0.0000000 0.0000000 2.5823290 14 Cd 2.5823290 0.0000000 0.0000000 0.0000000 2.5823290 0.0000000 0.0000000 0.0000000 2.5823290 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000007 (xyz) 0.00000007 (xyz) 0.00000007 (xzy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.62, 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 29 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.475 ( 0.000 0.000 0.000) 0.000 2.475 ( 0.000 -0.000 0.000) 0.000 2.475 ( 0.000 0.000 -0.000) 0.000 2.489 ( 0.000 0.000 -0.000) 0.000 2.489 ( 0.000 0.000 0.000) 0.000 2.489 ( 0.000 0.000 -0.000) 0.000 2.876 ( 0.000 -0.000 0.000) 0.000 2.876 ( -0.000 0.000 0.000) 0.000 2.876 ( 0.000 0.000 -0.000) 0.000 4.028 ( 0.000 -0.000 0.000) 0.000 4.028 ( 0.000 0.000 -0.000) 0.000 6.011 ( 0.000 -0.000 0.000) 0.000 6.011 ( 0.000 0.000 0.000) 0.000 6.011 ( -0.000 0.000 0.000) 0.000 6.353 ( 0.000 0.000 -0.000) 0.000 6.353 ( -0.000 -0.000 0.000) 0.000 6.895 ( 0.000 -0.000 0.000) 0.000 6.895 ( 0.000 0.000 0.000) 0.000 6.895 ( -0.000 0.000 0.000) 0.000 7.116 ( -0.000 0.000 -0.000) 0.000 7.116 ( 0.000 -0.000 0.000) 0.000 7.116 ( -0.000 0.000 -0.000) 0.000 7.122 ( -0.000 -0.000 0.000) 0.000 7.122 ( 0.000 0.000 0.000) 0.000 7.122 ( 0.000 0.000 -0.000) 0.000 7.646 ( -0.000 0.000 0.000) 0.000 7.646 ( -0.000 0.000 -0.000) 0.000 7.646 ( -0.000 0.000 -0.000) 0.000 7.802 ( -0.000 -0.000 0.000) 0.000 7.802 ( 0.000 -0.000 0.000) 0.000 8.232 ( 0.000 0.000 0.000) 0.000 9.390 ( 0.000 -0.000 -0.000) 0.000 9.390 ( 0.000 -0.000 0.000) 0.000 9.390 ( 0.000 0.000 0.000) 0.000 10.112 ( -0.000 0.000 -0.000) 0.000 10.112 ( -0.000 0.000 0.000) 0.000 10.112 ( -0.000 0.000 -0.000) 0.000 10.732 ( -0.000 0.000 0.000) 0.000 11.196 ( -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( -13.258 13.258 13.258) 22.963 0.490 ( -13.258 13.258 13.258) 22.963 1.151 ( -31.507 31.507 31.507) 54.571 2.385 ( 4.648 -4.648 -4.648) 8.051 2.385 ( 4.648 -4.648 -4.648) 8.051 2.474 ( -0.002 0.002 0.002) 0.003 2.539 ( -2.678 2.678 2.678) 4.638 2.539 ( -2.678 2.678 2.678) 4.638 2.557 ( -1.356 1.356 1.356) 2.349 2.886 ( -0.660 0.660 0.660) 1.144 2.973 ( -5.250 5.250 5.250) 9.093 2.973 ( -5.250 5.250 5.250) 9.093 4.112 ( -4.310 4.310 4.310) 7.465 4.112 ( -4.310 4.310 4.310) 7.465 5.964 ( 2.583 -2.583 -2.583) 4.474 5.964 ( 2.583 -2.583 -2.583) 4.474 6.045 ( -1.801 1.801 1.801) 3.119 6.308 ( 2.261 -2.261 -2.261) 3.916 6.308 ( 2.261 -2.261 -2.261) 3.916 6.882 ( 8.507 -8.507 -8.507) 14.735 6.939 ( -2.161 2.161 2.161) 3.743 6.939 ( -2.161 2.161 2.161) 3.743 7.120 ( -0.199 0.199 0.199) 0.345 7.124 ( -0.365 0.365 0.365) 0.632 7.124 ( -0.365 0.365 0.365) 0.632 7.158 ( -2.053 2.053 2.053) 3.557 7.158 ( -2.053 2.053 2.053) 3.557 7.497 ( 6.275 -6.275 -6.275) 10.869 7.700 ( -2.560 2.560 2.560) 4.433 7.700 ( -2.560 2.560 2.560) 4.433 7.795 ( -0.063 0.063 0.063) 0.109 7.795 ( -0.063 0.063 0.063) 0.109 8.371 ( -6.302 6.302 6.302) 10.916 8.835 ( -0.780 0.780 0.780) 1.350 9.379 ( 0.567 -0.567 -0.567) 0.981 9.379 ( 0.567 -0.567 -0.567) 0.981 9.497 ( -5.372 5.372 5.372) 9.304 10.075 ( 2.124 -2.124 -2.124) 3.679 10.075 ( 2.124 -2.124 -2.124) 3.679 10.707 ( 1.373 -1.373 -1.373) 2.378 11.135 ( 3.505 -3.505 -3.505) 6.071 11.482 ( -0.124 0.124 0.124) 0.214 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( -10.814 10.814 10.814) 18.731 0.915 ( -10.814 10.814 10.814) 18.731 2.080 ( -17.114 17.114 17.114) 29.642 2.183 ( 6.477 -6.477 -6.477) 11.219 2.183 ( 6.477 -6.477 -6.477) 11.219 2.475 ( -0.052 0.052 0.052) 0.091 2.659 ( -3.814 3.814 3.814) 6.605 2.659 ( -3.814 3.814 3.814) 6.605 2.698 ( -7.297 7.297 7.297) 12.639 2.976 ( -7.937 7.937 7.937) 13.748 3.213 ( -7.815 7.815 7.815) 13.536 3.213 ( -7.815 7.815 7.815) 13.536 4.287 ( -5.041 5.041 5.041) 8.731 4.287 ( -5.041 5.041 5.041) 8.731 5.850 ( 3.485 -3.485 -3.485) 6.035 5.850 ( 3.485 -3.485 -3.485) 6.035 6.125 ( -2.527 2.527 2.527) 4.376 6.209 ( 3.306 -3.306 -3.306) 5.727 6.209 ( 3.306 -3.306 -3.306) 5.727 6.398 ( 18.591 -18.591 -18.591) 32.200 7.030 ( -2.906 2.906 2.906) 5.034 7.030 ( -2.906 2.906 2.906) 5.034 7.128 ( -0.253 0.253 0.253) 0.438 7.142 ( -0.707 0.707 0.707) 1.224 7.142 ( -0.707 0.707 0.707) 1.224 7.243 ( -2.328 2.328 2.328) 4.033 7.243 ( -2.328 2.328 2.328) 4.033 7.309 ( 4.184 -4.184 -4.184) 7.247 7.722 ( 1.119 -1.119 -1.119) 1.939 7.722 ( 1.119 -1.119 -1.119) 1.939 7.898 ( -5.328 5.328 5.328) 9.229 7.898 ( -5.328 5.328 5.328) 9.229 8.575 ( -4.346 4.346 4.346) 7.527 8.947 ( -6.007 6.007 6.007) 10.405 9.360 ( 0.361 -0.361 -0.361) 0.625 9.360 ( 0.361 -0.361 -0.361) 0.625 9.722 ( -7.043 7.043 7.043) 12.198 9.966 ( 3.951 -3.951 -3.951) 6.843 9.966 ( 3.951 -3.951 -3.951) 6.843 10.638 ( 2.496 -2.496 -2.496) 4.323 10.953 ( 6.738 -6.738 -6.738) 11.671 11.490 ( -0.314 0.314 0.314) 0.543 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( -7.909 7.909 7.909) 13.698 1.246 ( -7.909 7.909 7.909) 13.698 1.953 ( 6.252 -6.252 -6.252) 10.828 1.953 ( 6.252 -6.252 -6.252) 10.828 2.332 ( -1.842 1.842 1.842) 3.191 2.478 ( -0.069 0.069 0.069) 0.119 2.780 ( -2.711 2.711 2.711) 4.696 2.780 ( -2.711 2.711 2.711) 4.696 2.827 ( -0.997 0.997 0.997) 1.726 3.471 ( -6.055 6.055 6.055) 10.487 3.471 ( -6.055 6.055 6.055) 10.487 3.700 ( -27.593 27.593 27.593) 47.793 4.434 ( -2.995 2.995 2.995) 5.187 4.434 ( -2.995 2.995 2.995) 5.187 5.628 ( 24.614 -24.614 -24.614) 42.632 5.746 ( 2.162 -2.162 -2.162) 3.745 5.746 ( 2.162 -2.162 -2.162) 3.745 6.092 ( 2.948 -2.948 -2.948) 5.106 6.092 ( 2.948 -2.948 -2.948) 5.106 6.204 ( -1.779 1.779 1.779) 3.081 7.119 ( -1.524 1.524 1.524) 2.640 7.119 ( -1.524 1.524 1.524) 2.640 7.136 ( -0.154 0.154 0.154) 0.267 7.186 ( -2.105 2.105 2.105) 3.645 7.186 ( -2.105 2.105 2.105) 3.645 7.198 ( 2.180 -2.180 -2.180) 3.776 7.296 ( -0.481 0.481 0.481) 0.833 7.296 ( -0.481 0.481 0.481) 0.833 7.675 ( 1.244 -1.244 -1.244) 2.155 7.675 ( 1.244 -1.244 -1.244) 2.155 8.089 ( -4.708 4.708 4.708) 8.154 8.089 ( -4.708 4.708 4.708) 8.154 8.673 ( -1.606 1.606 1.606) 2.781 9.202 ( -6.986 6.986 6.986) 12.100 9.362 ( -0.529 0.529 0.529) 0.916 9.362 ( -0.529 0.529 0.529) 0.916 9.816 ( 4.119 -4.119 -4.119) 7.135 9.816 ( 4.119 -4.119 -4.119) 7.135 9.979 ( -7.485 7.485 7.485) 12.964 10.546 ( 2.435 -2.435 -2.435) 4.217 10.677 ( 8.513 -8.513 -8.513) 14.744 11.501 ( -0.272 0.272 0.272) 0.470 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( -0.000 0.000 0.000) 0.000 1.417 ( -0.000 0.000 0.000) 0.000 1.809 ( -0.000 0.000 0.000) 0.000 1.809 ( -0.000 0.000 0.000) 0.000 2.356 ( -0.000 0.000 0.000) 0.000 2.479 ( -0.000 0.000 0.000) 0.000 2.830 ( -0.000 0.000 0.000) 0.000 2.830 ( -0.000 0.000 0.000) 0.000 2.841 ( -0.000 0.000 0.000) 0.000 3.586 ( -0.000 0.000 0.000) 0.000 3.586 ( -0.000 0.000 0.000) 0.000 4.487 ( -0.000 0.000 0.000) 0.000 4.487 ( -0.000 0.000 0.000) 0.000 4.615 ( 0.000 -0.000 -0.000) 0.000 4.774 ( -0.000 0.000 0.000) 0.000 5.707 ( -0.000 0.000 0.000) 0.000 5.707 ( -0.000 0.000 0.000) 0.000 6.034 ( -0.000 0.000 0.000) 0.000 6.034 ( -0.000 0.000 0.000) 0.000 6.237 ( -0.000 0.000 0.000) 0.000 7.138 ( -0.000 0.000 0.000) 0.000 7.140 ( -0.000 0.000 0.000) 0.000 7.140 ( -0.000 0.000 0.000) 0.000 7.158 ( -0.000 0.000 0.000) 0.000 7.256 ( 0.000 -0.000 -0.000) 0.000 7.256 ( 0.000 -0.000 -0.000) 0.000 7.281 ( -0.000 0.000 0.000) 0.000 7.281 ( -0.000 0.000 0.000) 0.000 7.650 ( -0.000 0.000 0.000) 0.000 7.650 ( -0.000 0.000 0.000) 0.000 8.180 ( -0.000 0.000 0.000) 0.000 8.180 ( -0.000 0.000 0.000) 0.000 8.701 ( -0.000 0.000 0.000) 0.000 9.341 ( -0.000 0.000 0.000) 0.000 9.380 ( -0.000 0.000 0.000) 0.000 9.380 ( -0.000 0.000 0.000) 0.000 9.729 ( -0.000 0.000 0.000) 0.000 9.729 ( -0.000 0.000 0.000) 0.000 10.181 ( -0.000 0.000 0.000) 0.000 10.448 ( 0.000 -0.000 -0.000) 0.000 10.499 ( -0.000 0.000 0.000) 0.000 11.507 ( -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( -0.000 0.000 25.868) 25.868 0.645 ( -0.000 0.000 25.868) 25.868 1.245 ( -0.000 0.000 50.638) 50.638 2.357 ( 0.000 -0.000 -7.156) 7.156 2.357 ( 0.000 -0.000 -7.156) 7.156 2.545 ( -0.000 0.000 4.519) 4.519 2.545 ( -0.000 0.000 4.519) 4.519 2.564 ( -0.000 0.000 7.331) 7.331 2.601 ( -0.000 0.000 5.870) 5.870 2.677 ( 0.000 -0.000 -12.536) 12.536 3.071 ( -0.000 0.000 13.886) 13.886 3.071 ( -0.000 0.000 13.886) 13.886 3.987 ( 0.000 -0.000 -3.567) 3.567 4.249 ( -0.000 0.000 14.575) 14.575 5.957 ( 0.000 -0.000 -5.107) 5.107 5.957 ( 0.000 -0.000 -5.107) 5.107 6.025 ( -0.000 0.000 1.138) 1.138 6.332 ( 0.000 -0.000 -2.222) 2.222 6.341 ( 0.000 -0.000 -1.054) 1.054 6.913 ( -0.000 0.000 0.915) 0.915 6.913 ( -0.000 0.000 0.915) 0.915 7.012 ( 0.000 -0.000 -0.209) 0.209 7.104 ( 0.000 -0.000 -1.172) 1.172 7.104 ( 0.000 -0.000 -1.172) 1.172 7.150 ( -0.000 0.000 3.617) 3.617 7.150 ( -0.000 0.000 3.617) 3.617 7.157 ( -0.000 0.000 3.401) 3.401 7.398 ( 0.000 -0.000 -17.467) 17.467 7.746 ( -0.000 0.000 7.913) 7.913 7.746 ( -0.000 0.000 7.913) 7.913 7.774 ( 0.000 -0.000 -2.600) 2.600 7.789 ( 0.000 -0.000 -1.120) 1.120 8.414 ( -0.000 0.000 12.657) 12.657 8.889 ( -0.000 0.000 4.667) 4.667 9.350 ( 0.000 -0.000 -2.914) 2.914 9.350 ( 0.000 -0.000 -2.914) 2.914 9.490 ( -0.000 0.000 7.999) 7.999 10.102 ( 0.000 -0.000 -1.315) 1.315 10.102 ( 0.000 -0.000 -1.315) 1.315 10.699 ( 0.000 -0.000 -2.851) 2.851 11.116 ( 0.000 -0.000 -6.715) 6.715 11.400 ( 0.000 -0.000 -6.763) 6.763 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( -2.391 2.391 23.641) 23.882 0.978 ( -3.706 3.706 20.896) 21.543 1.966 ( -11.670 11.670 28.835) 33.224 2.227 ( 3.751 -3.751 -4.514) 6.965 2.244 ( 2.933 -2.933 -6.852) 8.010 2.590 ( 4.249 -4.249 7.237) 9.407 2.602 ( -3.467 3.467 -4.238) 6.481 2.636 ( -1.532 1.532 6.634) 6.979 2.678 ( -6.380 6.380 1.350) 9.123 2.735 ( -4.900 4.900 13.599) 15.263 3.279 ( -1.788 1.788 17.278) 17.462 3.293 ( -3.002 3.002 16.268) 16.812 4.035 ( -7.726 7.726 -4.230) 11.716 4.427 ( -0.684 0.684 13.002) 13.038 5.837 ( 2.513 -2.513 -8.187) 8.925 5.849 ( 2.028 -2.028 -8.869) 9.322 6.083 ( -2.836 2.836 1.390) 4.245 6.221 ( 4.770 -4.770 -4.405) 8.056 6.292 ( 2.791 -2.791 -1.332) 4.166 6.687 ( 16.453 -16.453 -6.789) 24.238 6.955 ( -2.672 2.672 0.904) 3.886 7.039 ( -2.081 2.081 2.033) 3.576 7.100 ( -0.938 0.938 -1.405) 1.932 7.133 ( -2.165 2.165 -1.981) 3.647 7.167 ( 1.429 -1.429 4.191) 4.653 7.201 ( -0.092 0.092 1.868) 1.872 7.252 ( -1.761 1.761 5.601) 6.130 7.257 ( -3.361 3.361 -7.616) 8.978 7.705 ( 1.681 -1.681 -2.840) 3.704 7.758 ( 1.111 -1.111 -1.367) 2.083 7.887 ( -2.753 2.753 9.564) 10.326 7.895 ( -2.928 2.928 9.115) 10.012 8.612 ( -1.983 1.983 13.051) 13.348 8.908 ( 0.208 -0.208 5.141) 5.149 9.321 ( -0.489 0.489 -2.540) 2.633 9.423 ( -3.728 3.728 0.248) 5.278 9.604 ( -2.761 2.761 7.567) 8.515 10.024 ( 3.710 -3.710 -1.688) 5.512 10.040 ( 3.062 -3.062 -3.129) 5.343 10.642 ( 1.218 -1.218 -4.216) 4.554 10.981 ( 3.495 -3.495 -9.393) 10.614 11.370 ( -4.511 4.511 -9.063) 11.084 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( -3.433 3.433 15.170) 15.928 1.286 ( -2.745 2.745 20.890) 21.248 2.025 ( 5.508 -5.508 -3.187) 8.417 2.057 ( 6.318 -6.318 -5.816) 10.661 2.310 ( -1.627 1.627 3.654) 4.319 2.563 ( 4.068 -4.068 5.936) 8.266 2.643 ( -4.212 4.212 -5.696) 8.242 2.757 ( -2.049 2.049 5.777) 6.463 2.863 ( -4.957 4.957 5.686) 9.027 3.238 ( -12.973 12.973 16.942) 24.973 3.522 ( -2.071 2.071 9.422) 9.867 3.632 ( -10.540 10.540 28.467) 32.134 4.232 ( -9.897 9.897 1.553) 14.083 4.548 ( 0.946 -0.946 6.669) 6.801 5.639 ( 5.358 -5.358 -16.995) 18.608 5.685 ( 0.794 -0.794 -9.687) 9.752 5.983 ( 11.176 -11.176 -9.411) 18.395 6.154 ( -0.711 0.711 -1.239) 1.596 6.202 ( 2.209 -2.209 0.685) 3.198 6.213 ( 13.334 -13.334 0.785) 18.873 7.050 ( -4.087 4.087 0.721) 5.824 7.057 ( -2.885 2.885 -8.005) 8.984 7.114 ( -1.589 1.589 -1.270) 2.582 7.169 ( -1.568 1.568 -0.183) 2.225 7.185 ( 1.630 -1.630 5.151) 5.643 7.229 ( 0.272 -0.272 5.205) 5.219 7.306 ( -1.072 1.072 2.114) 2.601 7.337 ( -0.068 0.068 4.626) 4.627 7.636 ( 0.378 -0.378 -4.083) 4.118 7.705 ( 1.572 -1.572 -2.109) 3.064 8.076 ( -3.288 3.288 9.037) 10.163 8.085 ( -3.251 3.251 9.543) 10.593 8.726 ( 2.050 -2.050 7.513) 8.053 9.067 ( -6.749 6.749 4.872) 10.716 9.323 ( -1.423 1.423 -0.601) 2.101 9.487 ( 1.205 -1.205 7.320) 7.515 9.739 ( -2.830 2.830 -1.575) 4.301 9.895 ( 4.840 -4.840 -5.016) 8.487 9.976 ( -0.783 0.783 5.049) 5.169 10.552 ( 1.675 -1.675 -4.731) 5.291 10.741 ( 6.440 -6.440 -10.892) 14.198 11.378 ( -5.276 5.276 -9.513) 12.090 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 0.176 -0.176 7.825) 7.829 1.546 ( 1.128 -1.128 17.190) 17.264 1.852 ( 4.761 -4.761 -3.044) 7.389 1.883 ( 4.494 -4.494 2.232) 6.736 2.341 ( -0.630 0.630 -0.685) 1.124 2.546 ( 2.794 -2.794 4.717) 6.154 2.650 ( -2.948 2.948 -7.336) 8.437 2.845 ( -0.195 0.195 3.862) 3.872 2.999 ( 0.033 -0.033 6.082) 6.082 3.538 ( -4.379 4.379 6.178) 8.747 3.573 ( 0.671 -0.671 -3.538) 3.662 4.422 ( -19.528 19.528 27.593) 39.040 4.485 ( -4.836 4.836 9.024) 11.322 4.511 ( 1.578 -1.578 -2.805) 3.584 5.051 ( 22.966 -22.966 -19.031) 37.644 5.608 ( -3.689 3.689 -7.903) 9.470 5.717 ( 2.924 -2.924 -3.761) 5.590 6.064 ( 2.931 -2.931 -2.338) 4.759 6.099 ( 2.655 -2.655 5.514) 6.671 6.232 ( -0.656 0.656 0.782) 1.213 7.022 ( -3.484 3.484 -10.516) 11.613 7.121 ( -1.525 1.525 -0.250) 2.170 7.142 ( -1.382 1.382 -1.010) 2.200 7.191 ( 0.089 -0.089 1.392) 1.398 7.231 ( -0.264 0.264 5.956) 5.968 7.259 ( 2.109 -2.109 2.704) 4.025 7.340 ( 0.516 -0.516 3.298) 3.378 7.356 ( 2.199 -2.199 2.899) 4.251 7.613 ( -1.702 1.702 -2.094) 3.190 7.644 ( 0.916 -0.916 -2.751) 3.040 8.208 ( -0.163 0.163 4.906) 4.912 8.225 ( 0.176 -0.176 6.003) 6.009 8.740 ( 1.891 -1.891 3.711) 4.575 9.211 ( -3.159 3.159 -2.794) 5.270 9.370 ( -1.592 1.592 1.699) 2.820 9.545 ( 2.961 -2.961 8.767) 9.716 9.732 ( 2.750 -2.750 -5.090) 6.406 9.734 ( -0.186 0.186 0.618) 0.672 10.156 ( -4.834 4.834 6.608) 9.508 10.456 ( 3.749 -3.749 -7.521) 9.202 10.488 ( 1.348 -1.348 -3.907) 4.347 11.389 ( -5.047 5.047 -9.357) 11.769 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( 9.256 -9.256 -3.223) 13.482 1.527 ( 11.708 -11.708 8.175) 18.466 1.866 ( -4.153 4.153 3.374) 6.773 1.970 ( -3.129 3.129 11.646) 12.458 2.334 ( 0.195 -0.195 -1.578) 1.602 2.541 ( 2.223 -2.223 4.334) 5.354 2.619 ( -3.096 3.096 -9.658) 10.604 2.846 ( 2.888 -2.888 1.713) 4.429 2.988 ( 5.297 -5.297 2.987) 8.065 3.429 ( 3.664 -3.664 -10.715) 11.902 3.601 ( 5.223 -5.223 0.664) 7.416 4.104 ( 19.801 -19.801 -16.468) 32.485 4.398 ( 11.838 -11.838 -7.829) 18.482 4.609 ( 3.044 -3.044 7.733) 8.850 5.265 ( -21.776 21.776 14.713) 34.129 5.676 ( -6.410 6.410 -2.426) 9.383 5.742 ( -4.914 4.914 7.417) 10.164 6.011 ( -0.998 0.998 -1.535) 2.085 6.167 ( -0.672 0.672 9.142) 9.191 6.223 ( 1.353 -1.353 -0.758) 2.058 6.963 ( -3.831 3.831 -14.720) 15.685 7.140 ( -0.340 0.340 0.067) 0.486 7.144 ( 0.408 -0.408 -0.097) 0.584 7.201 ( 2.561 -2.561 4.231) 5.569 7.225 ( 0.617 -0.617 0.550) 1.032 7.278 ( 2.569 -2.569 1.996) 4.145 7.322 ( 2.125 -2.125 2.906) 4.181 7.345 ( 1.717 -1.717 1.293) 2.751 7.614 ( -1.445 1.445 -2.755) 3.430 7.656 ( -2.423 2.423 0.407) 3.451 8.178 ( 4.946 -4.946 -0.146) 6.996 8.194 ( 5.546 -5.546 0.790) 7.882 8.735 ( 2.210 -2.210 3.555) 4.733 9.150 ( 1.570 -1.570 -10.031) 10.273 9.398 ( 0.983 -0.983 1.328) 1.923 9.517 ( 6.152 -6.152 6.233) 10.702 9.708 ( -4.187 4.187 -1.545) 6.119 9.784 ( -1.643 1.643 0.614) 2.403 10.106 ( 6.575 -6.575 -1.335) 9.394 10.495 ( -3.266 3.266 0.151) 4.622 10.553 ( -8.796 8.796 5.642) 13.659 11.396 ( -4.421 4.421 -8.364) 10.442 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 11.931 -11.931 -4.822) 17.548 1.278 ( 15.786 -15.786 5.161) 22.913 2.033 ( -6.894 6.894 1.783) 9.912 2.161 ( -0.394 0.394 2.953) 3.005 2.287 ( 3.277 -3.277 4.362) 6.364 2.538 ( 2.037 -2.037 3.522) 4.550 2.580 ( -3.572 3.572 -9.360) 10.636 2.757 ( 5.320 -5.320 0.145) 7.525 2.845 ( 7.040 -7.040 -1.021) 10.008 3.100 ( 22.614 -22.614 -13.930) 34.883 3.195 ( 5.259 -5.259 -9.337) 11.937 3.668 ( 17.633 -17.633 9.954) 26.850 4.143 ( 0.307 -0.307 -12.722) 12.729 4.535 ( 8.091 -8.091 3.123) 11.861 5.674 ( -10.454 10.454 -1.270) 14.839 5.804 ( -4.731 4.731 1.087) 6.778 6.082 ( -5.316 5.316 -0.447) 7.532 6.133 ( -10.900 10.900 8.381) 17.545 6.159 ( 2.734 -2.734 -1.429) 4.122 6.383 ( -6.107 6.107 21.011) 22.717 6.869 ( -4.802 4.802 -17.232) 18.522 7.124 ( 1.946 -1.946 0.925) 2.903 7.139 ( 0.508 -0.508 -0.096) 0.724 7.174 ( 3.083 -3.083 4.130) 6.006 7.190 ( 3.909 -3.909 -0.467) 5.548 7.253 ( -0.223 0.223 -0.091) 0.328 7.292 ( 1.214 -1.214 -0.978) 1.976 7.294 ( 2.980 -2.980 0.884) 4.306 7.647 ( -2.969 2.969 -1.362) 4.415 7.719 ( -2.052 2.052 0.944) 3.052 8.011 ( 7.260 -7.260 -1.702) 10.407 8.023 ( 7.898 -7.898 -1.133) 11.227 8.705 ( 5.525 -5.525 4.976) 9.263 8.940 ( 3.424 -3.424 -11.727) 12.688 9.387 ( 0.609 -0.609 0.874) 1.227 9.465 ( 4.808 -4.808 8.124) 10.594 9.703 ( 3.043 -3.043 -10.799) 11.625 9.837 ( -6.351 6.351 0.151) 8.983 10.059 ( 1.172 -1.172 7.004) 7.197 10.584 ( -3.644 3.644 0.818) 5.217 10.833 ( -8.811 8.811 4.216) 13.155 11.405 ( -3.458 3.458 -5.478) 7.344 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 13.999 -13.999 0.000) 19.798 0.910 ( 18.208 -18.208 0.000) 25.749 1.753 ( 29.539 -29.539 0.000) 41.774 2.219 ( -7.987 7.987 0.000) 11.295 2.368 ( -2.199 2.199 0.000) 3.110 2.518 ( 1.703 -1.703 0.000) 2.408 2.579 ( 1.027 -1.027 0.000) 1.453 2.626 ( 5.251 -5.251 0.000) 7.426 2.642 ( 7.522 -7.522 0.000) 10.637 2.748 ( -1.513 1.513 0.000) 2.140 3.011 ( 4.977 -4.977 0.000) 7.039 3.325 ( 16.144 -16.144 0.000) 22.832 4.069 ( 0.340 -0.340 0.000) 0.481 4.335 ( 9.829 -9.829 0.000) 13.900 5.863 ( -6.471 6.471 0.000) 9.152 5.915 ( -3.851 3.851 0.000) 5.446 6.081 ( 2.703 -2.703 0.000) 3.823 6.207 ( -5.091 5.091 0.000) 7.200 6.309 ( -2.889 2.889 0.000) 4.085 6.808 ( -7.127 7.127 0.000) 10.079 6.830 ( -6.994 6.994 0.000) 9.891 7.038 ( 4.971 -4.971 0.000) 7.030 7.125 ( 0.365 -0.365 0.000) 0.516 7.139 ( 0.904 -0.904 0.000) 1.278 7.148 ( 2.642 -2.642 0.000) 3.736 7.170 ( 1.956 -1.956 0.000) 2.766 7.219 ( 3.361 -3.361 0.000) 4.753 7.361 ( -5.360 5.360 0.000) 7.580 7.695 ( -1.252 1.252 0.000) 1.770 7.768 ( -1.475 1.475 0.000) 2.086 7.834 ( 7.089 -7.089 0.000) 10.026 7.847 ( 4.976 -4.976 0.000) 7.037 8.538 ( 9.537 -9.537 0.000) 13.487 8.836 ( 0.167 -0.167 0.000) 0.236 9.388 ( -0.003 0.003 0.000) 0.004 9.468 ( 3.235 -3.235 0.000) 4.575 9.496 ( 3.912 -3.912 0.000) 5.533 9.978 ( -5.297 5.297 0.000) 7.491 10.103 ( -0.309 0.309 0.000) 0.437 10.667 ( -2.740 2.740 0.000) 3.875 11.039 ( -6.465 6.465 0.000) 9.143 11.437 ( -2.095 2.095 0.000) 2.963 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( -0.000 0.000 20.139) 20.139 1.186 ( -0.000 0.000 20.139) 20.139 2.197 ( 0.000 -0.000 -6.344) 6.344 2.197 ( 0.000 -0.000 -6.344) 6.344 2.229 ( -0.000 0.000 27.584) 27.584 2.454 ( 0.000 -0.000 -4.823) 4.823 2.671 ( -0.000 0.000 5.287) 5.287 2.671 ( -0.000 0.000 5.287) 5.287 2.796 ( -0.000 0.000 11.931) 11.931 2.910 ( -0.000 0.000 25.083) 25.083 3.478 ( -0.000 0.000 20.779) 20.779 3.478 ( -0.000 0.000 20.779) 20.779 3.863 ( 0.000 -0.000 -6.960) 6.960 4.555 ( -0.000 0.000 9.723) 9.723 5.744 ( 0.000 -0.000 -13.452) 13.452 5.744 ( 0.000 -0.000 -13.452) 13.452 6.063 ( -0.000 0.000 2.132) 2.132 6.230 ( 0.000 -0.000 -6.450) 6.450 6.306 ( 0.000 -0.000 -1.898) 1.898 6.924 ( 0.000 -0.000 -21.982) 21.982 6.934 ( -0.000 0.000 1.289) 1.289 6.934 ( -0.000 0.000 1.289) 1.289 7.045 ( -0.000 0.000 3.532) 3.532 7.070 ( 0.000 -0.000 -1.563) 1.563 7.070 ( 0.000 -0.000 -1.563) 1.563 7.266 ( -0.000 0.000 5.647) 5.647 7.296 ( -0.000 0.000 7.892) 7.892 7.296 ( -0.000 0.000 7.892) 7.892 7.682 ( 0.000 -0.000 -5.193) 5.193 7.747 ( 0.000 -0.000 -2.527) 2.527 7.983 ( -0.000 0.000 11.568) 11.568 7.983 ( -0.000 0.000 11.568) 11.568 8.762 ( -0.000 0.000 16.595) 16.595 9.051 ( -0.000 0.000 8.916) 8.916 9.287 ( 0.000 -0.000 -1.823) 1.823 9.287 ( 0.000 -0.000 -1.823) 1.823 9.733 ( -0.000 0.000 12.155) 12.155 10.027 ( 0.000 -0.000 -5.373) 5.373 10.027 ( 0.000 -0.000 -5.373) 5.373 10.597 ( 0.000 -0.000 -5.827) 5.827 10.896 ( 0.000 -0.000 -11.616) 11.616 11.172 ( 0.000 -0.000 -12.411) 12.411 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( -0.942 0.942 16.139) 16.193 1.460 ( -3.793 3.793 18.359) 19.126 2.094 ( 2.760 -2.760 -6.014) 7.169 2.103 ( 2.385 -2.385 -2.411) 4.146 2.389 ( 3.330 -3.330 5.993) 7.622 2.475 ( -3.732 3.732 -0.964) 5.366 2.707 ( 1.916 -1.916 3.261) 4.240 2.792 ( -4.507 4.507 3.717) 7.378 2.886 ( 3.502 -3.502 13.004) 13.915 3.338 ( -4.536 4.536 31.473) 32.120 3.613 ( 3.076 -3.076 4.759) 6.447 3.782 ( -4.349 4.349 26.026) 26.743 4.021 ( -12.520 12.520 9.122) 19.918 4.628 ( 0.969 -0.969 2.984) 3.284 5.535 ( 2.298 -2.298 -17.069) 17.376 5.551 ( 0.585 -0.585 -16.331) 16.352 6.079 ( 5.773 -5.773 -6.904) 10.692 6.114 ( -1.661 1.661 1.410) 2.739 6.254 ( 2.126 -2.126 -1.725) 3.466 6.513 ( 11.948 -11.948 -11.419) 20.393 6.909 ( 0.298 -0.298 -5.034) 5.051 6.982 ( -2.427 2.427 1.396) 3.705 7.066 ( -1.119 1.119 -1.325) 2.064 7.083 ( -3.171 3.171 -0.815) 4.558 7.222 ( -5.690 5.690 2.964) 8.575 7.307 ( 1.968 -1.968 6.959) 7.495 7.372 ( 1.331 -1.331 7.655) 7.883 7.397 ( -0.294 0.294 6.214) 6.228 7.601 ( 0.938 -0.938 -5.549) 5.705 7.702 ( 0.893 -0.893 -3.345) 3.575 8.139 ( -1.541 1.541 10.896) 11.111 8.144 ( -1.974 1.974 10.969) 11.319 8.936 ( 4.413 -4.413 13.054) 14.470 9.061 ( 0.460 -0.460 7.893) 7.920 9.288 ( -1.138 1.138 0.208) 1.623 9.442 ( -7.991 7.991 2.702) 11.620 9.802 ( 4.264 -4.264 5.013) 7.842 9.915 ( 2.971 -2.971 -7.378) 8.490 9.994 ( -1.864 1.864 2.477) 3.618 10.513 ( 0.699 -0.699 -6.565) 6.639 10.719 ( 3.119 -3.119 -12.108) 12.886 11.087 ( -5.734 5.734 -14.546) 16.654 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( 0.298 -0.298 11.189) 11.197 1.759 ( -3.071 3.071 17.380) 17.915 1.929 ( 5.175 -5.175 -5.181) 8.967 2.027 ( 4.257 -4.257 2.253) 6.428 2.349 ( 2.366 -2.366 0.655) 3.410 2.525 ( -1.982 1.982 -3.563) 4.534 2.671 ( 3.233 -3.233 2.529) 5.225 2.936 ( -5.995 5.995 0.064) 8.478 2.955 ( 2.949 -2.949 10.787) 11.565 3.540 ( 1.678 -1.678 -6.541) 6.959 3.661 ( 1.792 -1.792 19.403) 19.567 4.358 ( -14.439 14.439 29.318) 35.728 4.469 ( -9.634 9.634 17.383) 22.086 4.531 ( 5.321 -5.321 -8.619) 11.442 5.245 ( 7.747 -7.747 -13.281) 17.217 5.378 ( -3.323 3.323 -16.455) 17.113 5.792 ( 9.772 -9.772 -7.203) 15.584 6.102 ( 2.712 -2.712 -2.021) 4.335 6.229 ( -0.678 0.678 1.019) 1.399 6.230 ( 4.147 -4.147 -2.141) 6.244 6.848 ( -0.375 0.375 -6.310) 6.332 7.061 ( -3.011 3.011 0.409) 4.278 7.089 ( -1.769 1.769 -0.787) 2.622 7.139 ( -2.763 2.763 -1.686) 4.256 7.345 ( 1.913 -1.913 7.480) 7.955 7.353 ( -1.938 1.938 2.306) 3.582 7.401 ( 2.795 -2.795 6.066) 7.240 7.440 ( 1.576 -1.576 3.693) 4.313 7.544 ( -1.234 1.234 -3.205) 3.649 7.630 ( 1.313 -1.313 -4.242) 4.631 8.276 ( -0.372 0.372 7.063) 7.083 8.298 ( -0.992 0.992 7.605) 7.733 8.896 ( 6.051 -6.051 7.067) 11.098 9.161 ( -0.230 0.230 1.496) 1.531 9.350 ( -2.413 2.413 3.017) 4.555 9.636 ( -4.067 4.067 5.010) 7.628 9.735 ( 4.013 -4.013 -8.027) 9.831 9.756 ( 1.518 -1.518 2.710) 3.457 10.145 ( -3.673 3.673 9.598) 10.914 10.421 ( 0.798 -0.798 -6.506) 6.603 10.489 ( 4.599 -4.599 -8.762) 10.912 11.082 ( -8.192 8.192 -14.501) 18.561 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( 8.921 -8.921 1.469) 12.701 1.831 ( -1.132 1.132 0.623) 1.717 1.889 ( 9.138 -9.138 8.209) 15.310 2.038 ( -2.894 2.894 9.412) 10.264 2.314 ( -0.064 0.064 -1.496) 1.499 2.481 ( 0.243 -0.243 -6.220) 6.230 2.635 ( 2.096 -2.096 2.024) 3.590 2.977 ( 4.270 -4.270 6.465) 8.846 3.043 ( -2.390 2.390 -1.040) 3.536 3.394 ( 2.870 -2.870 -8.322) 9.260 3.786 ( 3.931 -3.931 14.453) 15.485 4.176 ( 9.578 -9.578 -17.795) 22.363 4.759 ( 0.753 -0.753 10.570) 10.623 4.807 ( 20.638 -20.638 -3.984) 29.457 5.001 ( -15.122 15.122 14.812) 26.015 5.395 ( -11.562 11.562 -8.435) 18.398 5.658 ( -4.774 4.774 -0.623) 6.780 6.011 ( 2.344 -2.344 -1.457) 3.621 6.226 ( -2.230 2.230 3.532) 4.736 6.246 ( 0.444 -0.444 0.393) 0.741 6.756 ( 0.647 -0.647 -9.094) 9.140 7.118 ( -1.575 1.575 0.029) 2.228 7.124 ( -1.536 1.536 -0.484) 2.225 7.182 ( -2.300 2.300 -0.607) 3.309 7.337 ( 3.039 -3.039 1.625) 4.594 7.383 ( 2.503 -2.503 5.106) 6.213 7.414 ( 2.261 -2.261 2.755) 4.220 7.417 ( 2.643 -2.643 2.721) 4.623 7.554 ( 0.114 -0.114 -4.649) 4.652 7.584 ( -3.411 3.411 -0.458) 4.845 8.294 ( 3.506 -3.506 2.047) 5.364 8.330 ( 3.687 -3.687 2.417) 5.748 8.855 ( 3.623 -3.623 5.832) 7.763 9.101 ( 2.184 -2.184 -5.894) 6.654 9.445 ( -0.065 0.065 4.517) 4.518 9.593 ( -1.216 1.216 -6.176) 6.411 9.704 ( 3.073 -3.073 4.857) 6.518 9.774 ( 0.447 -0.447 0.159) 0.652 10.238 ( 5.436 -5.436 -0.493) 7.704 10.389 ( -6.410 6.410 2.776) 9.480 10.434 ( -3.781 3.781 -0.304) 5.356 11.132 ( -8.243 8.243 -9.537) 15.061 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 11.900 -11.900 0.000) 16.830 1.666 ( 13.551 -13.551 0.000) 19.164 1.912 ( -4.410 4.410 0.000) 6.236 2.169 ( -1.636 1.636 0.000) 2.314 2.366 ( -4.647 4.647 0.000) 6.572 2.399 ( 1.606 -1.606 0.000) 2.271 2.607 ( 1.785 -1.785 0.000) 2.524 2.896 ( 5.590 -5.590 0.000) 7.905 2.995 ( 5.411 -5.411 0.000) 7.652 3.251 ( 4.404 -4.404 0.000) 6.228 3.582 ( 21.550 -21.550 0.000) 30.476 3.980 ( -3.070 3.070 0.000) 4.342 4.249 ( 23.149 -23.149 0.000) 32.737 4.722 ( 5.798 -5.798 0.000) 8.200 5.388 ( -12.874 12.874 0.000) 18.206 5.634 ( -10.194 10.194 0.000) 14.416 5.917 ( -12.497 12.497 0.000) 17.674 5.989 ( -1.582 1.582 0.000) 2.237 6.214 ( 2.261 -2.261 0.000) 3.198 6.391 ( -7.674 7.674 0.000) 10.853 6.646 ( 0.898 -0.898 0.000) 1.270 7.139 ( -0.146 0.146 0.000) 0.206 7.142 ( -0.416 0.416 0.000) 0.588 7.229 ( -1.714 1.714 0.000) 2.424 7.282 ( 2.769 -2.769 0.000) 3.917 7.306 ( 4.985 -4.985 0.000) 7.049 7.348 ( 4.017 -4.017 0.000) 5.681 7.379 ( 3.269 -3.269 0.000) 4.623 7.563 ( -3.002 3.002 0.000) 4.245 7.662 ( -3.084 3.084 0.000) 4.362 8.175 ( 6.904 -6.904 0.000) 9.763 8.203 ( 7.396 -7.396 0.000) 10.459 8.852 ( 0.893 -0.893 0.000) 1.263 8.949 ( 6.341 -6.341 0.000) 8.968 9.420 ( 1.949 -1.949 0.000) 2.756 9.669 ( 4.658 -4.658 0.000) 6.588 9.682 ( 3.437 -3.437 0.000) 4.860 9.683 ( -6.518 6.518 0.000) 9.218 10.142 ( 2.866 -2.866 0.000) 4.054 10.494 ( -4.150 4.150 0.000) 5.869 10.643 ( -9.405 9.405 0.000) 13.300 11.249 ( -6.331 6.331 0.000) 8.953 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( -0.000 0.000 13.969) 13.969 1.586 ( -0.000 0.000 13.969) 13.969 2.053 ( 0.000 -0.000 -6.230) 6.230 2.053 ( 0.000 -0.000 -6.230) 6.230 2.458 ( -0.000 0.000 4.020) 4.020 2.547 ( -0.000 0.000 4.964) 4.964 2.762 ( -0.000 0.000 2.318) 2.318 2.762 ( -0.000 0.000 2.318) 2.318 3.097 ( -0.000 0.000 13.290) 13.290 3.663 ( 0.000 -0.000 -9.985) 9.985 3.700 ( -0.000 0.000 35.282) 35.282 4.025 ( -0.000 0.000 24.758) 24.758 4.025 ( -0.000 0.000 24.758) 24.758 4.649 ( 0.000 -0.000 -2.674) 2.674 5.337 ( 0.000 -0.000 -20.392) 20.392 5.337 ( 0.000 -0.000 -20.392) 20.392 6.076 ( 0.000 -0.000 -4.976) 4.976 6.122 ( -0.000 0.000 2.770) 2.770 6.253 ( 0.000 -0.000 -2.540) 2.540 6.418 ( 0.000 -0.000 -19.745) 19.745 6.973 ( -0.000 0.000 1.677) 1.677 6.973 ( -0.000 0.000 1.677) 1.677 7.037 ( 0.000 -0.000 -1.151) 1.151 7.037 ( 0.000 -0.000 -1.151) 1.151 7.174 ( -0.000 0.000 7.032) 7.032 7.409 ( -0.000 0.000 6.335) 6.335 7.468 ( -0.000 0.000 5.861) 5.861 7.468 ( -0.000 0.000 5.861) 5.861 7.535 ( 0.000 -0.000 -7.186) 7.186 7.668 ( 0.000 -0.000 -4.186) 4.186 8.246 ( -0.000 0.000 9.666) 9.666 8.246 ( -0.000 0.000 9.666) 9.666 9.155 ( -0.000 0.000 15.556) 15.556 9.279 ( -0.000 0.000 9.378) 9.378 9.284 ( -0.000 0.000 1.708) 1.708 9.284 ( -0.000 0.000 1.708) 1.708 9.858 ( 0.000 -0.000 -8.295) 8.295 9.858 ( 0.000 -0.000 -8.295) 8.295 10.038 ( -0.000 0.000 13.455) 13.455 10.438 ( 0.000 -0.000 -7.117) 7.117 10.611 ( 0.000 -0.000 -11.197) 11.197 10.839 ( 0.000 -0.000 -15.434) 15.434 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( 0.307 -0.307 10.157) 10.166 1.798 ( -5.159 5.159 10.010) 12.387 1.951 ( 2.429 -2.429 -6.308) 7.183 2.028 ( -3.178 3.178 -4.209) 6.157 2.467 ( 4.662 -4.662 2.354) 7.001 2.525 ( 2.045 -2.045 2.308) 3.701 2.753 ( 2.243 -2.243 0.800) 3.271 2.823 ( -3.020 3.020 -0.401) 4.290 3.197 ( 4.333 -4.333 12.755) 14.151 3.495 ( 2.449 -2.449 -9.940) 10.527 4.012 ( 4.773 -4.773 25.014) 25.908 4.400 ( -6.024 6.024 16.821) 18.856 4.454 ( -10.685 10.685 21.322) 26.134 4.538 ( 1.672 -1.672 -5.516) 6.002 5.102 ( -0.741 0.741 -20.164) 20.191 5.118 ( -1.420 1.420 -16.708) 16.828 5.966 ( 7.697 -7.697 -1.379) 10.972 6.148 ( 1.415 -1.415 1.211) 2.339 6.184 ( 1.130 -1.130 -12.119) 12.224 6.216 ( -0.259 0.259 -1.264) 1.316 6.907 ( 5.179 -5.179 1.891) 7.564 7.011 ( -1.764 1.764 0.852) 2.636 7.043 ( -1.340 1.340 -0.629) 1.997 7.056 ( -2.339 2.339 -1.128) 3.495 7.319 ( -3.546 3.546 5.128) 7.173 7.454 ( -0.279 0.279 -5.760) 5.774 7.467 ( 1.266 -1.266 6.425) 6.670 7.510 ( 0.962 -0.962 2.830) 3.140 7.516 ( 0.365 -0.365 2.852) 2.898 7.603 ( 0.943 -0.943 -5.044) 5.217 8.343 ( -0.333 0.333 5.212) 5.233 8.351 ( -1.033 1.033 5.322) 5.519 9.156 ( 7.632 -7.632 6.617) 12.660 9.241 ( 4.713 -4.713 3.609) 7.579 9.333 ( -1.862 1.862 2.773) 3.825 9.528 ( -7.777 7.777 2.947) 11.386 9.732 ( 2.975 -2.975 -6.458) 7.708 9.789 ( -0.973 0.973 -0.959) 1.677 10.209 ( -1.355 1.355 10.579) 10.751 10.359 ( 0.204 -0.204 -5.684) 5.691 10.489 ( 2.271 -2.271 -4.517) 5.543 10.727 ( -6.147 6.147 -14.416) 16.835 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( 6.807 -6.807 0.000) 9.627 1.808 ( -0.501 0.501 0.000) 0.709 1.997 ( -5.585 5.585 0.000) 7.898 2.059 ( 0.615 -0.615 0.000) 0.870 2.348 ( 4.599 -4.599 0.000) 6.505 2.490 ( 2.355 -2.355 0.000) 3.331 2.696 ( 2.521 -2.521 0.000) 3.565 2.916 ( -5.735 5.735 0.000) 8.111 3.157 ( 6.169 -6.169 0.000) 8.725 3.382 ( 1.215 -1.215 0.000) 1.719 4.064 ( 6.649 -6.649 0.000) 9.403 4.224 ( 7.336 -7.336 0.000) 10.375 4.833 ( -10.003 10.003 0.000) 14.146 4.896 ( 2.258 -2.258 0.000) 3.193 4.972 ( -15.994 15.994 0.000) 22.619 5.043 ( 0.843 -0.843 0.000) 1.193 5.686 ( 10.730 -10.730 0.000) 15.174 6.078 ( 3.659 -3.659 0.000) 5.175 6.157 ( -3.028 3.028 0.000) 4.282 6.241 ( -1.108 1.108 0.000) 1.567 6.795 ( 4.921 -4.921 0.000) 6.959 7.067 ( -2.485 2.485 0.000) 3.514 7.080 ( -1.892 1.892 0.000) 2.675 7.112 ( -2.973 2.973 0.000) 4.204 7.389 ( 0.913 -0.913 0.000) 1.291 7.453 ( -2.112 2.112 0.000) 2.987 7.482 ( 2.459 -2.459 0.000) 3.477 7.508 ( 1.959 -1.959 0.000) 2.770 7.513 ( 0.857 -0.857 0.000) 1.212 7.522 ( -0.188 0.188 0.000) 0.266 8.365 ( 1.151 -1.151 0.000) 1.628 8.395 ( 0.370 -0.370 0.000) 0.524 9.039 ( 7.944 -7.944 0.000) 11.234 9.116 ( 2.830 -2.830 0.000) 4.003 9.426 ( -4.053 4.053 0.000) 5.732 9.594 ( 4.690 -4.690 0.000) 6.632 9.702 ( -4.671 4.671 0.000) 6.606 9.812 ( 0.535 -0.535 0.000) 0.756 10.294 ( -0.395 0.395 0.000) 0.559 10.339 ( -1.985 1.985 0.000) 2.807 10.391 ( 3.321 -3.321 0.000) 4.697 10.840 ( -10.312 10.312 0.000) 14.584 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( 0.000 -0.000 -0.000) 0.000 1.807 ( 0.000 -0.000 -0.000) 0.000 1.925 ( -0.000 0.000 0.000) 0.000 1.925 ( -0.000 0.000 0.000) 0.000 2.561 ( 0.000 -0.000 -3.046) 3.046 2.561 ( -0.000 0.000 3.046) 3.046 2.786 ( -0.000 0.000 0.000) 0.000 2.786 ( -0.000 0.000 0.000) 0.000 3.400 ( 0.000 -0.000 -12.309) 12.309 3.400 ( -0.000 0.000 12.309) 12.309 4.381 ( 0.000 -0.000 -20.903) 20.903 4.381 ( -0.000 0.000 20.903) 20.903 4.461 ( 0.000 -0.000 -0.000) 0.000 4.461 ( 0.000 -0.000 -0.000) 0.000 4.954 ( -0.000 0.000 0.000) 0.000 4.954 ( -0.000 0.000 0.000) 0.000 6.084 ( 0.000 -0.000 -7.217) 7.217 6.084 ( -0.000 0.000 7.217) 7.217 6.189 ( 0.000 -0.000 -2.892) 2.892 6.189 ( -0.000 0.000 2.892) 2.892 6.997 ( -0.000 0.000 0.000) 0.000 6.997 ( -0.000 0.000 0.000) 0.000 7.021 ( -0.000 0.000 0.000) 0.000 7.021 ( -0.000 0.000 0.000) 0.000 7.354 ( 0.000 -0.000 -8.020) 8.020 7.354 ( -0.000 0.000 8.020) 8.020 7.540 ( -0.000 0.000 0.000) 0.000 7.540 ( -0.000 0.000 0.000) 0.000 7.552 ( 0.000 -0.000 -5.666) 5.666 7.552 ( -0.000 0.000 5.666) 5.666 8.371 ( -0.000 0.000 0.000) 0.000 8.371 ( -0.000 0.000 0.000) 0.000 9.327 ( -0.000 0.000 0.000) 0.000 9.327 ( -0.000 0.000 0.000) 0.000 9.391 ( 0.000 -0.000 -2.363) 2.363 9.391 ( -0.000 0.000 2.363) 2.363 9.728 ( -0.000 0.000 0.000) 0.000 9.728 ( -0.000 0.000 0.000) 0.000 10.299 ( 0.000 -0.000 -6.052) 6.052 10.299 ( -0.000 0.000 6.052) 6.052 10.518 ( 0.000 -0.000 -7.871) 7.871 10.518 ( -0.000 0.000 7.871) 7.871 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( -0.000 0.742 21.316) 21.329 1.344 ( -0.000 12.036 17.197) 20.990 2.074 ( 0.000 -7.893 -3.616) 8.682 2.167 ( -0.000 0.776 0.722) 1.060 2.332 ( -0.000 3.869 4.194) 5.707 2.481 ( 0.000 -2.549 -5.956) 6.478 2.672 ( -0.000 -5.892 9.817) 11.450 2.748 ( -0.000 9.223 2.050) 9.448 2.768 ( -0.000 4.900 6.382) 8.046 3.090 ( -0.000 16.891 29.164) 33.702 3.316 ( -0.000 -7.536 16.146) 17.818 3.751 ( -0.000 18.803 20.692) 27.959 4.001 ( -0.000 4.349 -3.115) 5.350 4.583 ( -0.000 3.724 8.027) 8.848 5.644 ( 0.000 -8.031 -12.504) 14.861 5.734 ( 0.000 -0.965 -12.709) 12.745 6.101 ( 0.000 -8.494 -5.782) 10.275 6.127 ( -0.000 4.311 1.288) 4.499 6.225 ( 0.000 -8.064 -2.542) 8.455 6.627 ( 0.000 -12.396 -10.357) 16.153 6.725 ( 0.000 -8.841 0.255) 8.844 7.084 ( -0.000 3.328 -2.996) 4.478 7.128 ( -0.000 6.864 0.457) 6.879 7.188 ( 0.000 6.362 -6.439) 9.052 7.194 ( -0.000 -2.250 6.359) 6.745 7.225 ( -0.000 4.110 2.613) 4.870 7.295 ( -0.000 0.325 7.561) 7.568 7.326 ( -0.000 1.407 5.680) 5.852 7.638 ( 0.000 -3.162 -4.040) 5.130 7.724 ( 0.000 -1.913 -2.397) 3.067 8.037 ( -0.000 4.414 10.343) 11.246 8.047 ( -0.000 5.235 10.383) 11.628 8.817 ( -0.000 4.406 13.551) 14.249 8.902 ( 0.000 -5.487 4.601) 7.160 9.340 ( -0.000 3.946 -2.060) 4.452 9.496 ( -0.000 10.096 1.198) 10.167 9.682 ( -0.000 -2.741 9.488) 9.876 9.877 ( 0.000 -9.491 -4.753) 10.615 10.075 ( -0.000 3.031 -1.673) 3.463 10.571 ( 0.000 -2.249 -5.360) 5.813 10.828 ( 0.000 -5.696 -11.042) 12.425 11.269 ( 0.000 4.172 -11.419) 12.157 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( -1.221 2.170 17.597) 17.772 1.634 ( 3.722 10.231 13.459) 17.311 1.951 ( 3.059 -6.835 0.216) 7.491 2.083 ( 8.695 -0.836 -4.046) 9.627 2.335 ( 1.483 -1.380 0.945) 2.236 2.479 ( -8.321 -1.788 -3.101) 9.058 2.687 ( 4.602 -3.506 8.217) 10.049 2.849 ( 1.497 4.425 2.595) 5.344 2.940 ( -5.107 8.370 1.946) 9.997 3.404 ( -3.854 -4.289 8.092) 9.936 3.626 ( 1.110 10.877 15.597) 19.047 4.044 ( -6.016 6.536 16.204) 18.479 4.312 ( -7.893 16.806 18.882) 26.481 4.660 ( 5.235 4.692 0.187) 7.033 5.362 ( 3.617 -12.475 -14.222) 19.261 5.545 ( -1.716 -1.518 -16.284) 16.444 5.865 ( 7.404 -10.737 -8.089) 15.347 6.092 ( 1.060 -8.458 1.866) 8.726 6.189 ( -0.058 2.657 0.257) 2.670 6.302 ( 9.680 -4.390 -3.446) 11.173 6.783 ( -13.732 -3.879 -2.463) 14.480 7.080 ( -0.877 2.733 -4.473) 5.315 7.175 ( 2.652 5.148 -2.447) 6.287 7.186 ( 0.300 -0.229 1.279) 1.334 7.241 ( -0.204 1.332 3.703) 3.941 7.329 ( 0.412 2.765 5.752) 6.395 7.368 ( 2.606 1.396 4.961) 5.775 7.393 ( 1.069 -0.349 4.502) 4.640 7.565 ( -1.817 -1.588 -3.855) 4.548 7.662 ( 0.482 -2.544 -2.970) 3.940 8.205 ( -0.078 3.739 8.366) 9.164 8.225 ( -0.106 4.558 8.547) 9.687 8.840 ( 6.426 -2.203 5.815) 8.942 9.064 ( -7.988 0.853 6.327) 10.226 9.369 ( 0.818 4.688 -0.446) 4.779 9.618 ( 2.437 5.172 5.726) 8.092 9.701 ( -0.367 -5.803 -3.068) 6.575 9.772 ( -2.478 -2.638 0.564) 3.663 10.112 ( 2.073 5.587 4.542) 7.492 10.477 ( -0.012 -2.356 -5.390) 5.883 10.594 ( 4.373 -7.180 -10.553) 13.492 11.208 ( -7.493 1.948 -12.563) 14.757 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 7.134 0.000 7.134) 10.088 1.780 ( 7.322 -0.000 7.322) 10.355 1.877 ( 5.512 0.000 5.512) 7.795 1.952 ( 3.499 0.000 3.499) 4.948 2.326 ( -0.410 0.000 -0.410) 0.580 2.500 ( -4.635 0.000 -4.635) 6.555 2.688 ( 6.122 -0.000 6.122) 8.658 2.880 ( 1.536 0.000 1.536) 2.172 3.049 ( -1.055 0.000 -1.055) 1.492 3.444 ( -5.929 0.000 -5.929) 8.384 3.714 ( 10.672 -0.000 10.672) 15.093 4.411 ( -0.915 0.000 -0.915) 1.294 4.551 ( 0.984 -0.000 0.984) 1.391 4.873 ( 3.062 -0.000 3.062) 4.331 4.879 ( 9.203 0.000 9.204) 13.016 5.437 ( -11.674 0.000 -11.674) 16.510 5.675 ( -0.435 0.000 -0.435) 0.615 6.060 ( 1.449 0.000 1.449) 2.050 6.168 ( 2.087 0.000 2.087) 2.951 6.243 ( -0.306 0.000 -0.306) 0.432 6.835 ( -7.532 0.000 -7.532) 10.652 7.071 ( -4.082 0.000 -4.082) 5.773 7.177 ( 1.192 0.000 1.192) 1.686 7.186 ( 0.839 -0.000 0.839) 1.187 7.285 ( 1.362 0.000 1.362) 1.927 7.369 ( 5.478 -0.000 5.478) 7.747 7.394 ( 2.899 -0.000 2.899) 4.099 7.402 ( 2.507 0.000 2.507) 3.545 7.564 ( -3.160 -0.000 -3.160) 4.468 7.608 ( -1.253 0.000 -1.253) 1.772 8.283 ( 3.563 -0.000 3.563) 5.039 8.312 ( 3.812 0.000 3.812) 5.391 8.821 ( 5.306 0.000 5.306) 7.504 9.157 ( -1.753 0.000 -1.753) 2.479 9.399 ( 0.676 0.000 0.676) 0.956 9.617 ( -2.194 0.000 -2.194) 3.103 9.704 ( 4.403 0.000 4.403) 6.227 9.758 ( 0.592 0.000 0.592) 0.838 10.244 ( 3.715 0.000 3.715) 5.254 10.364 ( -3.052 -0.000 -3.052) 4.316 10.439 ( -2.182 0.000 -2.182) 3.085 11.191 ( -11.701 0.000 -11.701) 16.547 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( -0.000 2.048 15.937) 16.068 1.679 ( -0.000 7.072 11.225) 13.267 2.033 ( 0.000 -2.366 -1.451) 2.775 2.070 ( 0.000 1.250 -5.643) 5.779 2.424 ( 0.000 -3.783 1.244) 3.982 2.434 ( 0.000 -4.765 3.038) 5.651 2.777 ( -0.000 4.222 0.613) 4.266 2.841 ( -0.000 4.366 1.500) 4.616 2.974 ( -0.000 -9.116 12.943) 15.831 3.507 ( 0.000 -9.383 -3.785) 10.118 3.779 ( -0.000 8.770 26.888) 28.282 4.146 ( -0.000 4.013 18.546) 18.975 4.307 ( -0.000 18.914 25.544) 31.784 4.628 ( 0.000 0.647 -5.348) 5.387 5.309 ( 0.000 -3.580 -14.864) 15.289 5.326 ( 0.000 -1.314 -21.022) 21.063 5.960 ( 0.000 -8.916 -4.212) 9.861 6.152 ( -0.000 2.503 0.977) 2.687 6.198 ( 0.000 -5.017 -0.649) 5.058 6.316 ( 0.000 -6.219 -15.622) 16.814 6.794 ( 0.000 -8.440 4.789) 9.704 7.000 ( 0.000 0.553 -3.341) 3.386 7.109 ( -0.000 6.064 -1.260) 6.194 7.118 ( -0.000 6.265 -0.755) 6.310 7.296 ( -0.000 3.411 3.656) 5.000 7.370 ( -0.000 -1.641 7.499) 7.677 7.458 ( -0.000 -0.637 5.317) 5.355 7.459 ( -0.000 -0.345 5.007) 5.019 7.522 ( 0.000 -1.452 -5.360) 5.554 7.648 ( 0.000 -1.553 -4.120) 4.403 8.274 ( -0.000 2.129 8.647) 8.905 8.281 ( -0.000 2.816 8.451) 8.908 9.029 ( 0.000 -7.945 6.144) 10.044 9.123 ( -0.000 -2.150 10.937) 11.146 9.321 ( -0.000 3.153 0.438) 3.184 9.559 ( -0.000 9.983 2.415) 10.271 9.739 ( 0.000 -7.766 -5.288) 9.395 9.822 ( 0.000 -1.799 0.507) 1.869 10.123 ( -0.000 5.464 8.028) 9.711 10.426 ( 0.000 -1.147 -6.521) 6.621 10.568 ( 0.000 -3.693 -9.323) 10.028 10.936 ( 0.000 5.646 -16.224) 17.179 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( 5.826 2.137 9.002) 10.933 1.873 ( 0.209 -0.329 3.667) 3.687 1.962 ( 2.076 3.733 0.896) 4.364 2.045 ( 0.687 -1.926 0.725) 2.170 2.356 ( 3.365 -2.722 0.675) 4.380 2.438 ( -3.036 -3.510 -0.546) 4.673 2.786 ( 7.798 5.422 0.681) 9.522 2.928 ( -3.836 4.100 -1.529) 5.819 3.018 ( -1.437 -7.731 10.543) 13.153 3.338 ( -4.992 -8.463 -9.438) 13.625 4.027 ( 13.976 3.661 19.028) 23.892 4.427 ( 5.159 -3.299 -6.868) 9.202 4.548 ( -8.266 4.145 13.230) 16.142 4.824 ( -4.630 15.339 17.055) 23.401 5.098 ( -4.924 -1.227 -14.963) 15.800 5.122 ( -0.183 -3.709 -11.687) 12.263 5.752 ( 10.949 -6.718 -1.156) 12.898 6.113 ( 4.084 -0.879 -0.132) 4.179 6.140 ( -5.455 -1.719 -8.038) 9.865 6.209 ( -2.907 -0.707 0.700) 3.072 6.778 ( 1.011 -3.659 1.734) 4.173 6.973 ( -5.975 -1.905 -3.579) 7.221 7.148 ( 2.784 6.102 -0.308) 6.714 7.189 ( 0.159 4.867 -0.247) 4.875 7.346 ( -0.742 -3.311 3.799) 5.093 7.441 ( 1.140 -0.176 3.035) 3.247 7.455 ( -0.069 0.241 0.582) 0.634 7.480 ( 2.216 -1.237 2.176) 3.343 7.504 ( -0.920 -0.419 0.754) 1.261 7.578 ( 0.379 -0.606 -3.923) 3.988 8.358 ( 1.780 0.611 3.839) 4.275 8.379 ( 0.559 0.924 3.691) 3.846 8.992 ( 6.324 -4.281 7.002) 10.361 9.149 ( 1.048 -2.252 -1.302) 2.805 9.393 ( -2.443 2.646 3.796) 5.232 9.555 ( -2.854 -4.190 -7.424) 8.990 9.746 ( -0.324 3.843 4.484) 5.914 9.807 ( 2.599 -0.263 0.621) 2.685 10.274 ( -2.127 3.485 5.259) 6.658 10.346 ( 0.632 -1.053 -4.106) 4.286 10.436 ( 6.002 -1.849 0.165) 6.282 10.874 ( -11.215 4.172 -13.444) 17.998 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 15.726 -2.838 0.000) 15.980 1.830 ( 2.158 -2.223 -0.000) 3.098 1.981 ( 6.881 -1.445 0.000) 7.032 2.082 ( -5.325 1.168 -0.000) 5.452 2.325 ( 1.359 2.633 0.000) 2.963 2.409 ( -0.373 -2.288 -0.000) 2.318 2.758 ( 9.985 6.768 0.000) 12.063 2.960 ( -3.954 -6.680 -0.000) 7.762 2.985 ( 1.309 -7.338 -0.000) 7.454 3.319 ( -5.392 3.676 -0.000) 6.526 4.026 ( 16.615 -10.155 0.000) 19.473 4.099 ( 15.835 5.620 0.000) 16.803 4.739 ( -6.048 -7.008 -0.000) 9.257 4.780 ( 19.259 -19.409 -0.000) 27.343 5.135 ( -6.269 10.865 0.000) 12.544 5.241 ( -21.381 6.860 -0.000) 22.454 5.714 ( -1.488 10.253 0.000) 10.361 6.066 ( 5.104 3.629 0.000) 6.262 6.208 ( -9.756 2.699 -0.000) 10.123 6.220 ( -1.529 -2.591 -0.000) 3.008 6.709 ( 4.086 -1.124 0.000) 4.238 7.023 ( -8.023 -1.870 -0.000) 8.238 7.179 ( 2.854 4.853 0.000) 5.630 7.212 ( 0.241 -0.150 0.000) 0.284 7.307 ( 1.158 -5.158 -0.000) 5.286 7.428 ( 4.330 -2.635 0.000) 5.069 7.451 ( 3.698 -0.690 0.000) 3.761 7.465 ( 3.545 -1.128 0.000) 3.720 7.483 ( -3.997 0.817 -0.000) 4.079 7.595 ( -2.607 3.173 0.000) 4.107 8.328 ( 5.404 -2.122 0.000) 5.805 8.356 ( 4.812 -2.936 0.000) 5.637 8.935 ( 6.080 -0.209 0.000) 6.083 9.087 ( 4.659 0.419 0.000) 4.678 9.433 ( -0.779 -6.343 -0.000) 6.390 9.551 ( -5.253 6.519 0.000) 8.372 9.748 ( 2.802 -5.002 -0.000) 5.733 9.788 ( 3.773 1.672 0.000) 4.127 10.241 ( 5.514 -4.192 0.000) 6.927 10.387 ( -4.677 2.029 -0.000) 5.098 10.450 ( -4.184 5.681 0.000) 7.056 10.993 ( -14.662 1.958 -0.000) 14.792 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.857 ( 0.000 3.216 -0.302) 3.230 1.857 ( 0.000 3.216 0.302) 3.230 1.967 ( 0.000 2.732 -0.500) 2.778 1.967 ( 0.000 2.732 0.500) 2.778 2.467 ( 0.000 -6.053 -0.234) 6.058 2.467 ( 0.000 -6.053 0.234) 6.058 2.811 ( 0.000 3.160 -2.170) 3.833 2.811 ( 0.000 3.160 2.170) 3.833 3.284 ( 0.000 -9.557 -12.432) 15.681 3.284 ( 0.000 -9.557 12.432) 15.681 4.323 ( 0.000 1.062 -19.138) 19.167 4.323 ( 0.000 1.062 19.138) 19.167 4.645 ( 0.000 6.815 -14.155) 15.710 4.645 ( 0.000 6.815 14.155) 15.710 4.984 ( 0.000 3.193 -8.269) 8.864 4.984 ( 0.000 3.193 8.269) 8.864 5.996 ( 0.000 -6.182 -7.849) 9.991 5.996 ( 0.000 -6.182 7.849) 9.991 6.179 ( 0.000 -0.682 -0.611) 0.916 6.179 ( 0.000 -0.682 0.611) 0.916 6.912 ( 0.000 -5.299 -4.274) 6.808 6.912 ( 0.000 -5.299 4.274) 6.808 7.102 ( 0.000 6.245 -0.243) 6.250 7.102 ( 0.000 6.245 0.243) 6.250 7.397 ( 0.000 1.419 -4.884) 5.086 7.397 ( 0.000 1.419 4.884) 5.086 7.516 ( 0.000 -1.931 -2.425) 3.100 7.516 ( 0.000 -1.931 2.425) 3.100 7.538 ( 0.000 -0.592 -3.702) 3.749 7.538 ( 0.000 -0.592 3.702) 3.749 8.387 ( 0.000 1.114 -0.114) 1.120 8.387 ( 0.000 1.114 0.114) 1.120 9.179 ( 0.000 -6.664 -5.395) 8.574 9.179 ( 0.000 -6.664 5.395) 8.574 9.441 ( 0.000 0.476 -8.700) 8.714 9.441 ( 0.000 0.476 8.700) 8.714 9.774 ( 0.000 2.706 -3.937) 4.777 9.774 ( 0.000 2.706 3.937) 4.777 10.299 ( 0.000 0.030 -4.225) 4.225 10.299 ( 0.000 0.030 4.225) 4.225 10.571 ( 0.000 3.454 -11.556) 12.061 10.571 ( 0.000 3.454 11.556) 12.061 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( 0.000 -0.000 -1.347) 1.347 1.903 ( 0.000 -0.000 1.347) 1.347 2.005 ( 0.000 -0.000 -2.974) 2.974 2.005 ( 0.000 -0.000 2.974) 2.974 2.383 ( 0.000 0.000 -1.982) 1.982 2.383 ( 0.000 -0.000 1.982) 1.982 2.917 ( 0.000 0.000 -0.036) 0.036 2.917 ( 0.000 0.000 0.036) 0.036 3.081 ( 0.000 -0.000 -10.703) 10.703 3.081 ( 0.000 -0.000 10.703) 10.703 4.362 ( 0.000 0.000 -8.310) 8.310 4.362 ( 0.000 -0.000 8.310) 8.310 4.709 ( 0.000 -0.000 -17.149) 17.149 4.709 ( 0.000 -0.000 17.149) 17.149 5.055 ( 0.000 0.000 -3.585) 3.585 5.055 ( 0.000 0.000 3.585) 3.585 5.897 ( 0.000 -0.000 -13.787) 13.787 5.897 ( 0.000 -0.000 13.787) 13.787 6.168 ( 0.000 -0.000 -3.047) 3.047 6.168 ( 0.000 -0.000 3.047) 3.047 6.839 ( 0.000 -0.000 -6.639) 6.639 6.839 ( 0.000 -0.000 6.639) 6.639 7.219 ( 0.000 -0.000 -0.133) 0.133 7.219 ( 0.000 -0.000 0.133) 0.133 7.374 ( 0.000 0.000 -4.216) 4.216 7.374 ( 0.000 -0.000 4.216) 4.216 7.497 ( 0.000 0.000 -0.571) 0.571 7.497 ( 0.000 -0.000 0.571) 0.571 7.532 ( 0.000 -0.000 -2.619) 2.619 7.532 ( 0.000 -0.000 2.619) 2.619 8.404 ( 0.000 0.000 -0.743) 0.743 8.404 ( 0.000 0.000 0.743) 0.743 9.094 ( 0.000 -0.000 -4.908) 4.908 9.094 ( 0.000 -0.000 4.908) 4.908 9.439 ( 0.000 -0.000 -3.037) 3.037 9.439 ( 0.000 -0.000 3.037) 3.037 9.809 ( 0.000 -0.000 -1.689) 1.689 9.809 ( 0.000 -0.000 1.689) 1.689 10.300 ( 0.000 -0.000 -1.954) 1.954 10.300 ( 0.000 -0.000 1.954) 1.954 10.621 ( 0.000 -0.000 -14.429) 14.429 10.621 ( 0.000 -0.000 14.429) 14.429 =================== 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 10.0 722.314 722.314 722.314 0.000 -0.000 -0.000 3/21504 20.0 187.638 187.638 187.638 -0.000 0.000 -0.000 3/21504 30.0 87.665 87.665 87.665 -0.000 0.000 -0.000 3/21504 40.0 55.085 55.085 55.085 -0.000 0.000 -0.000 3/21504 50.0 39.137 39.137 39.137 -0.000 0.000 -0.000 3/21504 60.0 29.763 29.763 29.763 -0.000 0.000 -0.000 3/21504 70.0 23.708 23.708 23.708 -0.000 0.000 -0.000 3/21504 80.0 19.552 19.552 19.552 -0.000 0.000 -0.000 3/21504 90.0 16.567 16.567 16.567 -0.000 0.000 -0.000 3/21504 100.0 14.342 14.342 14.342 -0.000 0.000 -0.000 3/21504 110.0 12.633 12.633 12.633 -0.000 0.000 -0.000 3/21504 120.0 11.285 11.285 11.285 -0.000 0.000 -0.000 3/21504 130.0 10.198 10.198 10.198 -0.000 0.000 -0.000 3/21504 140.0 9.305 9.305 9.305 -0.000 0.000 -0.000 3/21504 150.0 8.558 8.558 8.558 -0.000 0.000 -0.000 3/21504 160.0 7.925 7.925 7.925 -0.000 0.000 -0.000 3/21504 170.0 7.382 7.382 7.382 -0.000 0.000 -0.000 3/21504 180.0 6.911 6.911 6.911 -0.000 0.000 -0.000 3/21504 190.0 6.498 6.498 6.498 -0.000 0.000 -0.000 3/21504 200.0 6.133 6.133 6.133 -0.000 0.000 -0.000 3/21504 210.0 5.808 5.808 5.808 -0.000 0.000 -0.000 3/21504 220.0 5.517 5.517 5.517 -0.000 0.000 -0.000 3/21504 230.0 5.254 5.254 5.254 -0.000 0.000 -0.000 3/21504 240.0 5.016 5.016 5.016 -0.000 0.000 -0.000 3/21504 250.0 4.800 4.800 4.800 -0.000 0.000 -0.000 3/21504 260.0 4.602 4.602 4.602 -0.000 0.000 -0.000 3/21504 270.0 4.420 4.420 4.420 -0.000 0.000 -0.000 3/21504 280.0 4.252 4.252 4.252 -0.000 0.000 -0.000 3/21504 290.0 4.096 4.096 4.096 -0.000 0.000 -0.000 3/21504 300.0 3.952 3.952 3.952 -0.000 0.000 -0.000 3/21504 310.0 3.818 3.818 3.818 -0.000 0.000 -0.000 3/21504 320.0 3.693 3.693 3.693 -0.000 0.000 -0.000 3/21504 330.0 3.576 3.576 3.576 -0.000 0.000 -0.000 3/21504 340.0 3.467 3.467 3.467 -0.000 0.000 -0.000 3/21504 350.0 3.364 3.364 3.364 -0.000 0.000 -0.000 3/21504 360.0 3.267 3.267 3.267 -0.000 0.000 -0.000 3/21504 370.0 3.176 3.176 3.176 -0.000 0.000 -0.000 3/21504 380.0 3.089 3.089 3.089 -0.000 0.000 -0.000 3/21504 390.0 3.008 3.008 3.008 -0.000 0.000 -0.000 3/21504 400.0 2.930 2.930 2.930 -0.000 0.000 -0.000 3/21504 410.0 2.857 2.857 2.857 -0.000 0.000 -0.000 3/21504 420.0 2.787 2.787 2.787 -0.000 0.000 -0.000 3/21504 430.0 2.720 2.720 2.720 -0.000 0.000 -0.000 3/21504 440.0 2.657 2.657 2.657 -0.000 0.000 -0.000 3/21504 450.0 2.597 2.597 2.597 -0.000 0.000 -0.000 3/21504 460.0 2.539 2.539 2.539 -0.000 0.000 -0.000 3/21504 470.0 2.484 2.484 2.484 -0.000 0.000 -0.000 3/21504 480.0 2.431 2.431 2.431 -0.000 0.000 -0.000 3/21504 490.0 2.381 2.381 2.381 -0.000 0.000 -0.000 3/21504 500.0 2.332 2.332 2.332 -0.000 0.000 -0.000 3/21504 510.0 2.286 2.286 2.286 -0.000 0.000 -0.000 3/21504 520.0 2.241 2.241 2.241 -0.000 0.000 -0.000 3/21504 530.0 2.198 2.198 2.198 -0.000 0.000 -0.000 3/21504 540.0 2.157 2.157 2.157 -0.000 0.000 -0.000 3/21504 550.0 2.117 2.117 2.117 -0.000 0.000 -0.000 3/21504 560.0 2.079 2.079 2.079 -0.000 0.000 -0.000 3/21504 570.0 2.042 2.042 2.042 -0.000 0.000 -0.000 3/21504 580.0 2.006 2.006 2.006 -0.000 0.000 -0.000 3/21504 590.0 1.972 1.972 1.972 -0.000 0.000 -0.000 3/21504 600.0 1.938 1.938 1.938 -0.000 0.000 -0.000 3/21504 610.0 1.906 1.906 1.906 -0.000 0.000 -0.000 3/21504 620.0 1.875 1.875 1.875 -0.000 0.000 -0.000 3/21504 630.0 1.845 1.845 1.845 -0.000 0.000 -0.000 3/21504 640.0 1.816 1.816 1.816 -0.000 0.000 -0.000 3/21504 650.0 1.788 1.788 1.788 -0.000 0.000 -0.000 3/21504 660.0 1.761 1.761 1.761 -0.000 0.000 -0.000 3/21504 670.0 1.734 1.734 1.734 -0.000 0.000 -0.000 3/21504 680.0 1.708 1.708 1.708 -0.000 0.000 -0.000 3/21504 690.0 1.683 1.683 1.683 -0.000 0.000 -0.000 3/21504 700.0 1.659 1.659 1.659 -0.000 0.000 -0.000 3/21504 710.0 1.636 1.636 1.636 -0.000 0.000 -0.000 3/21504 720.0 1.613 1.613 1.613 -0.000 0.000 -0.000 3/21504 730.0 1.590 1.590 1.590 -0.000 0.000 -0.000 3/21504 740.0 1.569 1.569 1.569 -0.000 0.000 -0.000 3/21504 750.0 1.548 1.548 1.548 -0.000 0.000 -0.000 3/21504 760.0 1.527 1.527 1.527 -0.000 0.000 -0.000 3/21504 770.0 1.507 1.507 1.507 -0.000 0.000 -0.000 3/21504 780.0 1.488 1.488 1.488 -0.000 0.000 -0.000 3/21504 790.0 1.469 1.469 1.469 -0.000 0.000 -0.000 3/21504 800.0 1.450 1.450 1.450 -0.000 0.000 -0.000 3/21504 810.0 1.432 1.432 1.432 -0.000 0.000 -0.000 3/21504 820.0 1.415 1.415 1.415 -0.000 0.000 -0.000 3/21504 830.0 1.398 1.398 1.398 -0.000 0.000 -0.000 3/21504 840.0 1.381 1.381 1.381 -0.000 0.000 -0.000 3/21504 850.0 1.365 1.365 1.365 -0.000 0.000 -0.000 3/21504 860.0 1.349 1.349 1.349 -0.000 0.000 -0.000 3/21504 870.0 1.333 1.333 1.333 -0.000 0.000 -0.000 3/21504 880.0 1.318 1.318 1.318 -0.000 0.000 -0.000 3/21504 890.0 1.303 1.303 1.303 -0.000 0.000 -0.000 3/21504 900.0 1.289 1.289 1.289 -0.000 0.000 -0.000 3/21504 910.0 1.274 1.274 1.274 -0.000 0.000 -0.000 3/21504 920.0 1.260 1.260 1.260 -0.000 0.000 -0.000 3/21504 930.0 1.247 1.247 1.247 -0.000 0.000 -0.000 3/21504 940.0 1.233 1.233 1.233 -0.000 0.000 -0.000 3/21504 950.0 1.220 1.220 1.220 -0.000 0.000 -0.000 3/21504 960.0 1.208 1.208 1.208 -0.000 0.000 -0.000 3/21504 970.0 1.195 1.195 1.195 -0.000 0.000 -0.000 3/21504 980.0 1.183 1.183 1.183 -0.000 0.000 -0.000 3/21504 990.0 1.171 1.171 1.171 -0.000 0.000 -0.000 3/21504 1000.0 1.159 1.159 1.159 -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 2026-01-07 23:47:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|