----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:54:04]------------------------- 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: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 1536 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.826426034999999 3.826426034999999 b 3.826426034999999 0.000000000000000 3.826426034999999 c 3.826426034999999 3.826426034999999 0.000000000000000 Atomic positions (fractional): *1 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 2 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 *3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.652852069999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.652852069999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.652852069999999 Atomic positions (fractional): *1 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 1 2 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 2 3 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 1 4 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 2 5 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 1 6 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 2 7 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 1 8 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 2 *9 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 3 10 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 3 11 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 3 12 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.305704139999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.305704139999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.305704139999998 Atomic positions (fractional): *1 K 0.12500000000000 0.12500000000000 0.37500000000000 39.098 > 1 2 K 0.62500000000000 0.12500000000000 0.37500000000000 39.098 > 1 3 K 0.12500000000000 0.62500000000000 0.37500000000000 39.098 > 1 4 K 0.62500000000000 0.62500000000000 0.37500000000000 39.098 > 1 5 K 0.12500000000000 0.12500000000000 0.87500000000000 39.098 > 1 6 K 0.62500000000000 0.12500000000000 0.87500000000000 39.098 > 1 7 K 0.12500000000000 0.62500000000000 0.87500000000000 39.098 > 1 8 K 0.62500000000000 0.62500000000000 0.87500000000000 39.098 > 1 9 K 0.12500000000000 0.37500000000000 0.37500000000000 39.098 > 2 10 K 0.62500000000000 0.37500000000000 0.37500000000000 39.098 > 2 11 K 0.12500000000000 0.87500000000000 0.37500000000000 39.098 > 2 12 K 0.62500000000000 0.87500000000000 0.37500000000000 39.098 > 2 13 K 0.12500000000000 0.37500000000000 0.87500000000000 39.098 > 2 14 K 0.62500000000000 0.37500000000000 0.87500000000000 39.098 > 2 15 K 0.12500000000000 0.87500000000000 0.87500000000000 39.098 > 2 16 K 0.62500000000000 0.87500000000000 0.87500000000000 39.098 > 2 17 K 0.12500000000000 0.37500000000000 0.12500000000000 39.098 > 1 18 K 0.62500000000000 0.37500000000000 0.12500000000000 39.098 > 1 19 K 0.12500000000000 0.87500000000000 0.12500000000000 39.098 > 1 20 K 0.62500000000000 0.87500000000000 0.12500000000000 39.098 > 1 21 K 0.12500000000000 0.37500000000000 0.62500000000000 39.098 > 1 22 K 0.62500000000000 0.37500000000000 0.62500000000000 39.098 > 1 23 K 0.12500000000000 0.87500000000000 0.62500000000000 39.098 > 1 24 K 0.62500000000000 0.87500000000000 0.62500000000000 39.098 > 1 25 K 0.12500000000000 0.12500000000000 0.12500000000000 39.098 > 2 26 K 0.62500000000000 0.12500000000000 0.12500000000000 39.098 > 2 27 K 0.12500000000000 0.62500000000000 0.12500000000000 39.098 > 2 28 K 0.62500000000000 0.62500000000000 0.12500000000000 39.098 > 2 29 K 0.12500000000000 0.12500000000000 0.62500000000000 39.098 > 2 30 K 0.62500000000000 0.12500000000000 0.62500000000000 39.098 > 2 31 K 0.12500000000000 0.62500000000000 0.62500000000000 39.098 > 2 32 K 0.62500000000000 0.62500000000000 0.62500000000000 39.098 > 2 33 K 0.37500000000000 0.12500000000000 0.12500000000000 39.098 > 1 34 K 0.87500000000000 0.12500000000000 0.12500000000000 39.098 > 1 35 K 0.37500000000000 0.62500000000000 0.12500000000000 39.098 > 1 36 K 0.87500000000000 0.62500000000000 0.12500000000000 39.098 > 1 37 K 0.37500000000000 0.12500000000000 0.62500000000000 39.098 > 1 38 K 0.87500000000000 0.12500000000000 0.62500000000000 39.098 > 1 39 K 0.37500000000000 0.62500000000000 0.62500000000000 39.098 > 1 40 K 0.87500000000000 0.62500000000000 0.62500000000000 39.098 > 1 41 K 0.37500000000000 0.37500000000000 0.12500000000000 39.098 > 2 42 K 0.87500000000000 0.37500000000000 0.12500000000000 39.098 > 2 43 K 0.37500000000000 0.87500000000000 0.12500000000000 39.098 > 2 44 K 0.87500000000000 0.87500000000000 0.12500000000000 39.098 > 2 45 K 0.37500000000000 0.37500000000000 0.62500000000000 39.098 > 2 46 K 0.87500000000000 0.37500000000000 0.62500000000000 39.098 > 2 47 K 0.37500000000000 0.87500000000000 0.62500000000000 39.098 > 2 48 K 0.87500000000000 0.87500000000000 0.62500000000000 39.098 > 2 49 K 0.37500000000000 0.37500000000000 0.37500000000000 39.098 > 1 50 K 0.87500000000000 0.37500000000000 0.37500000000000 39.098 > 1 51 K 0.37500000000000 0.87500000000000 0.37500000000000 39.098 > 1 52 K 0.87500000000000 0.87500000000000 0.37500000000000 39.098 > 1 53 K 0.37500000000000 0.37500000000000 0.87500000000000 39.098 > 1 54 K 0.87500000000000 0.37500000000000 0.87500000000000 39.098 > 1 55 K 0.37500000000000 0.87500000000000 0.87500000000000 39.098 > 1 56 K 0.87500000000000 0.87500000000000 0.87500000000000 39.098 > 1 57 K 0.37500000000000 0.12500000000000 0.37500000000000 39.098 > 2 58 K 0.87500000000000 0.12500000000000 0.37500000000000 39.098 > 2 59 K 0.37500000000000 0.62500000000000 0.37500000000000 39.098 > 2 60 K 0.87500000000000 0.62500000000000 0.37500000000000 39.098 > 2 61 K 0.37500000000000 0.12500000000000 0.87500000000000 39.098 > 2 62 K 0.87500000000000 0.12500000000000 0.87500000000000 39.098 > 2 63 K 0.37500000000000 0.62500000000000 0.87500000000000 39.098 > 2 64 K 0.87500000000000 0.62500000000000 0.87500000000000 39.098 > 2 *65 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 3 66 Se 0.50000000000000 0.00000000000000 0.00000000000000 78.960 > 3 67 Se 0.00000000000000 0.50000000000000 0.00000000000000 78.960 > 3 68 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 3 69 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 3 70 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 3 71 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 3 72 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 > 3 73 Se 0.00000000000000 0.25000000000000 0.25000000000000 78.960 > 3 74 Se 0.50000000000000 0.25000000000000 0.25000000000000 78.960 > 3 75 Se 0.00000000000000 0.75000000000000 0.25000000000000 78.960 > 3 76 Se 0.50000000000000 0.75000000000000 0.25000000000000 78.960 > 3 77 Se 0.00000000000000 0.25000000000000 0.75000000000000 78.960 > 3 78 Se 0.50000000000000 0.25000000000000 0.75000000000000 78.960 > 3 79 Se 0.00000000000000 0.75000000000000 0.75000000000000 78.960 > 3 80 Se 0.50000000000000 0.75000000000000 0.75000000000000 78.960 > 3 81 Se 0.25000000000000 0.00000000000000 0.25000000000000 78.960 > 3 82 Se 0.75000000000000 0.00000000000000 0.25000000000000 78.960 > 3 83 Se 0.25000000000000 0.50000000000000 0.25000000000000 78.960 > 3 84 Se 0.75000000000000 0.50000000000000 0.25000000000000 78.960 > 3 85 Se 0.25000000000000 0.00000000000000 0.75000000000000 78.960 > 3 86 Se 0.75000000000000 0.00000000000000 0.75000000000000 78.960 > 3 87 Se 0.25000000000000 0.50000000000000 0.75000000000000 78.960 > 3 88 Se 0.75000000000000 0.50000000000000 0.75000000000000 78.960 > 3 89 Se 0.25000000000000 0.25000000000000 0.00000000000000 78.960 > 3 90 Se 0.75000000000000 0.25000000000000 0.00000000000000 78.960 > 3 91 Se 0.25000000000000 0.75000000000000 0.00000000000000 78.960 > 3 92 Se 0.75000000000000 0.75000000000000 0.00000000000000 78.960 > 3 93 Se 0.25000000000000 0.25000000000000 0.50000000000000 78.960 > 3 94 Se 0.75000000000000 0.25000000000000 0.50000000000000 78.960 > 3 95 Se 0.25000000000000 0.75000000000000 0.50000000000000 78.960 > 3 96 Se 0.75000000000000 0.75000000000000 0.50000000000000 78.960 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3592138 0.0000000 0.0000000 0.0000000 3.3592138 0.0000000 0.0000000 0.0000000 3.3592138 -------------------------- Born effective charges -------------------------- 1 K 0.9570058 0.0000000 0.0000000 0.0000000 0.9570058 0.0000000 0.0000000 0.0000000 0.9570058 2 K 0.9570058 0.0000000 0.0000000 0.0000000 0.9570058 0.0000000 0.0000000 0.0000000 0.9570058 3 Se -1.9140116 0.0000000 0.0000000 0.0000000 -1.9140116 0.0000000 0.0000000 0.0000000 -1.9140116 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 1926/1926 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 54 Number of blocks in projector: 54 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: 35 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 19 Use standard eigh solver. Tree of FC basis block matrices: - (54, 52), data: False |-- (19, 19), data: True |-- (35, 33), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.016 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 (xx) 0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 1926/1926 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 54 Number of blocks in projector: 54 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: 35 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 19 Use standard eigh solver. Tree of FC basis block matrices: - (54, 52), data: False |-- (19, 19), data: True |-- (35, 33), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:54:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:54:08]------------------------- 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): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.826426034999999 3.826426034999999 b 3.826426034999999 0.000000000000000 3.826426034999999 c 3.826426034999999 3.826426034999999 0.000000000000000 Atomic positions (fractional): 1 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 2 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.305704139999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.305704139999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.305704139999998 Atomic positions (fractional): 1 K 0.12500000000000 0.12500000000000 0.37500000000000 39.098 > 1 2 K 0.62500000000000 0.12500000000000 0.37500000000000 39.098 > 1 3 K 0.12500000000000 0.62500000000000 0.37500000000000 39.098 > 1 4 K 0.62500000000000 0.62500000000000 0.37500000000000 39.098 > 1 5 K 0.12500000000000 0.12500000000000 0.87500000000000 39.098 > 1 6 K 0.62500000000000 0.12500000000000 0.87500000000000 39.098 > 1 7 K 0.12500000000000 0.62500000000000 0.87500000000000 39.098 > 1 8 K 0.62500000000000 0.62500000000000 0.87500000000000 39.098 > 1 9 K 0.12500000000000 0.37500000000000 0.37500000000000 39.098 > 9 10 K 0.62500000000000 0.37500000000000 0.37500000000000 39.098 > 9 11 K 0.12500000000000 0.87500000000000 0.37500000000000 39.098 > 9 12 K 0.62500000000000 0.87500000000000 0.37500000000000 39.098 > 9 13 K 0.12500000000000 0.37500000000000 0.87500000000000 39.098 > 9 14 K 0.62500000000000 0.37500000000000 0.87500000000000 39.098 > 9 15 K 0.12500000000000 0.87500000000000 0.87500000000000 39.098 > 9 16 K 0.62500000000000 0.87500000000000 0.87500000000000 39.098 > 9 17 K 0.12500000000000 0.37500000000000 0.12500000000000 39.098 > 1 18 K 0.62500000000000 0.37500000000000 0.12500000000000 39.098 > 1 19 K 0.12500000000000 0.87500000000000 0.12500000000000 39.098 > 1 20 K 0.62500000000000 0.87500000000000 0.12500000000000 39.098 > 1 21 K 0.12500000000000 0.37500000000000 0.62500000000000 39.098 > 1 22 K 0.62500000000000 0.37500000000000 0.62500000000000 39.098 > 1 23 K 0.12500000000000 0.87500000000000 0.62500000000000 39.098 > 1 24 K 0.62500000000000 0.87500000000000 0.62500000000000 39.098 > 1 25 K 0.12500000000000 0.12500000000000 0.12500000000000 39.098 > 9 26 K 0.62500000000000 0.12500000000000 0.12500000000000 39.098 > 9 27 K 0.12500000000000 0.62500000000000 0.12500000000000 39.098 > 9 28 K 0.62500000000000 0.62500000000000 0.12500000000000 39.098 > 9 29 K 0.12500000000000 0.12500000000000 0.62500000000000 39.098 > 9 30 K 0.62500000000000 0.12500000000000 0.62500000000000 39.098 > 9 31 K 0.12500000000000 0.62500000000000 0.62500000000000 39.098 > 9 32 K 0.62500000000000 0.62500000000000 0.62500000000000 39.098 > 9 33 K 0.37500000000000 0.12500000000000 0.12500000000000 39.098 > 1 34 K 0.87500000000000 0.12500000000000 0.12500000000000 39.098 > 1 35 K 0.37500000000000 0.62500000000000 0.12500000000000 39.098 > 1 36 K 0.87500000000000 0.62500000000000 0.12500000000000 39.098 > 1 37 K 0.37500000000000 0.12500000000000 0.62500000000000 39.098 > 1 38 K 0.87500000000000 0.12500000000000 0.62500000000000 39.098 > 1 39 K 0.37500000000000 0.62500000000000 0.62500000000000 39.098 > 1 40 K 0.87500000000000 0.62500000000000 0.62500000000000 39.098 > 1 41 K 0.37500000000000 0.37500000000000 0.12500000000000 39.098 > 9 42 K 0.87500000000000 0.37500000000000 0.12500000000000 39.098 > 9 43 K 0.37500000000000 0.87500000000000 0.12500000000000 39.098 > 9 44 K 0.87500000000000 0.87500000000000 0.12500000000000 39.098 > 9 45 K 0.37500000000000 0.37500000000000 0.62500000000000 39.098 > 9 46 K 0.87500000000000 0.37500000000000 0.62500000000000 39.098 > 9 47 K 0.37500000000000 0.87500000000000 0.62500000000000 39.098 > 9 48 K 0.87500000000000 0.87500000000000 0.62500000000000 39.098 > 9 49 K 0.37500000000000 0.37500000000000 0.37500000000000 39.098 > 1 50 K 0.87500000000000 0.37500000000000 0.37500000000000 39.098 > 1 51 K 0.37500000000000 0.87500000000000 0.37500000000000 39.098 > 1 52 K 0.87500000000000 0.87500000000000 0.37500000000000 39.098 > 1 53 K 0.37500000000000 0.37500000000000 0.87500000000000 39.098 > 1 54 K 0.87500000000000 0.37500000000000 0.87500000000000 39.098 > 1 55 K 0.37500000000000 0.87500000000000 0.87500000000000 39.098 > 1 56 K 0.87500000000000 0.87500000000000 0.87500000000000 39.098 > 1 57 K 0.37500000000000 0.12500000000000 0.37500000000000 39.098 > 9 58 K 0.87500000000000 0.12500000000000 0.37500000000000 39.098 > 9 59 K 0.37500000000000 0.62500000000000 0.37500000000000 39.098 > 9 60 K 0.87500000000000 0.62500000000000 0.37500000000000 39.098 > 9 61 K 0.37500000000000 0.12500000000000 0.87500000000000 39.098 > 9 62 K 0.87500000000000 0.12500000000000 0.87500000000000 39.098 > 9 63 K 0.37500000000000 0.62500000000000 0.87500000000000 39.098 > 9 64 K 0.87500000000000 0.62500000000000 0.87500000000000 39.098 > 9 65 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 65 66 Se 0.50000000000000 0.00000000000000 0.00000000000000 78.960 > 65 67 Se 0.00000000000000 0.50000000000000 0.00000000000000 78.960 > 65 68 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 65 69 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 65 70 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 65 71 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 65 72 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 > 65 73 Se 0.00000000000000 0.25000000000000 0.25000000000000 78.960 > 65 74 Se 0.50000000000000 0.25000000000000 0.25000000000000 78.960 > 65 75 Se 0.00000000000000 0.75000000000000 0.25000000000000 78.960 > 65 76 Se 0.50000000000000 0.75000000000000 0.25000000000000 78.960 > 65 77 Se 0.00000000000000 0.25000000000000 0.75000000000000 78.960 > 65 78 Se 0.50000000000000 0.25000000000000 0.75000000000000 78.960 > 65 79 Se 0.00000000000000 0.75000000000000 0.75000000000000 78.960 > 65 80 Se 0.50000000000000 0.75000000000000 0.75000000000000 78.960 > 65 81 Se 0.25000000000000 0.00000000000000 0.25000000000000 78.960 > 65 82 Se 0.75000000000000 0.00000000000000 0.25000000000000 78.960 > 65 83 Se 0.25000000000000 0.50000000000000 0.25000000000000 78.960 > 65 84 Se 0.75000000000000 0.50000000000000 0.25000000000000 78.960 > 65 85 Se 0.25000000000000 0.00000000000000 0.75000000000000 78.960 > 65 86 Se 0.75000000000000 0.00000000000000 0.75000000000000 78.960 > 65 87 Se 0.25000000000000 0.50000000000000 0.75000000000000 78.960 > 65 88 Se 0.75000000000000 0.50000000000000 0.75000000000000 78.960 > 65 89 Se 0.25000000000000 0.25000000000000 0.00000000000000 78.960 > 65 90 Se 0.75000000000000 0.25000000000000 0.00000000000000 78.960 > 65 91 Se 0.25000000000000 0.75000000000000 0.00000000000000 78.960 > 65 92 Se 0.75000000000000 0.75000000000000 0.00000000000000 78.960 > 65 93 Se 0.25000000000000 0.25000000000000 0.50000000000000 78.960 > 65 94 Se 0.75000000000000 0.25000000000000 0.50000000000000 78.960 > 65 95 Se 0.25000000000000 0.75000000000000 0.50000000000000 78.960 > 65 96 Se 0.75000000000000 0.75000000000000 0.50000000000000 78.960 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3592138 0.0000000 0.0000000 0.0000000 3.3592138 0.0000000 0.0000000 0.0000000 3.3592138 -------------------------- Born effective charges -------------------------- 1 K 0.9570058 0.0000000 0.0000000 0.0000000 0.9570058 0.0000000 0.0000000 0.0000000 0.9570058 2 K 0.9570058 0.0000000 0.0000000 0.0000000 0.9570058 0.0000000 0.0000000 0.0000000 0.9570058 3 Se -1.9140116 0.0000000 0.0000000 0.0000000 -1.9140116 0.0000000 0.0000000 0.0000000 -1.9140116 ---------------------------------------------------------------------------- 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[ 65, 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: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) 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 22:54:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:54:09]------------------------- 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): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.826426034999999 3.826426034999999 b 3.826426034999999 0.000000000000000 3.826426034999999 c 3.826426034999999 3.826426034999999 0.000000000000000 Atomic positions (fractional): 1 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 2 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.305704139999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.305704139999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.305704139999998 Atomic positions (fractional): 1 K 0.12500000000000 0.12500000000000 0.37500000000000 39.098 > 1 2 K 0.62500000000000 0.12500000000000 0.37500000000000 39.098 > 1 3 K 0.12500000000000 0.62500000000000 0.37500000000000 39.098 > 1 4 K 0.62500000000000 0.62500000000000 0.37500000000000 39.098 > 1 5 K 0.12500000000000 0.12500000000000 0.87500000000000 39.098 > 1 6 K 0.62500000000000 0.12500000000000 0.87500000000000 39.098 > 1 7 K 0.12500000000000 0.62500000000000 0.87500000000000 39.098 > 1 8 K 0.62500000000000 0.62500000000000 0.87500000000000 39.098 > 1 9 K 0.12500000000000 0.37500000000000 0.37500000000000 39.098 > 9 10 K 0.62500000000000 0.37500000000000 0.37500000000000 39.098 > 9 11 K 0.12500000000000 0.87500000000000 0.37500000000000 39.098 > 9 12 K 0.62500000000000 0.87500000000000 0.37500000000000 39.098 > 9 13 K 0.12500000000000 0.37500000000000 0.87500000000000 39.098 > 9 14 K 0.62500000000000 0.37500000000000 0.87500000000000 39.098 > 9 15 K 0.12500000000000 0.87500000000000 0.87500000000000 39.098 > 9 16 K 0.62500000000000 0.87500000000000 0.87500000000000 39.098 > 9 17 K 0.12500000000000 0.37500000000000 0.12500000000000 39.098 > 1 18 K 0.62500000000000 0.37500000000000 0.12500000000000 39.098 > 1 19 K 0.12500000000000 0.87500000000000 0.12500000000000 39.098 > 1 20 K 0.62500000000000 0.87500000000000 0.12500000000000 39.098 > 1 21 K 0.12500000000000 0.37500000000000 0.62500000000000 39.098 > 1 22 K 0.62500000000000 0.37500000000000 0.62500000000000 39.098 > 1 23 K 0.12500000000000 0.87500000000000 0.62500000000000 39.098 > 1 24 K 0.62500000000000 0.87500000000000 0.62500000000000 39.098 > 1 25 K 0.12500000000000 0.12500000000000 0.12500000000000 39.098 > 9 26 K 0.62500000000000 0.12500000000000 0.12500000000000 39.098 > 9 27 K 0.12500000000000 0.62500000000000 0.12500000000000 39.098 > 9 28 K 0.62500000000000 0.62500000000000 0.12500000000000 39.098 > 9 29 K 0.12500000000000 0.12500000000000 0.62500000000000 39.098 > 9 30 K 0.62500000000000 0.12500000000000 0.62500000000000 39.098 > 9 31 K 0.12500000000000 0.62500000000000 0.62500000000000 39.098 > 9 32 K 0.62500000000000 0.62500000000000 0.62500000000000 39.098 > 9 33 K 0.37500000000000 0.12500000000000 0.12500000000000 39.098 > 1 34 K 0.87500000000000 0.12500000000000 0.12500000000000 39.098 > 1 35 K 0.37500000000000 0.62500000000000 0.12500000000000 39.098 > 1 36 K 0.87500000000000 0.62500000000000 0.12500000000000 39.098 > 1 37 K 0.37500000000000 0.12500000000000 0.62500000000000 39.098 > 1 38 K 0.87500000000000 0.12500000000000 0.62500000000000 39.098 > 1 39 K 0.37500000000000 0.62500000000000 0.62500000000000 39.098 > 1 40 K 0.87500000000000 0.62500000000000 0.62500000000000 39.098 > 1 41 K 0.37500000000000 0.37500000000000 0.12500000000000 39.098 > 9 42 K 0.87500000000000 0.37500000000000 0.12500000000000 39.098 > 9 43 K 0.37500000000000 0.87500000000000 0.12500000000000 39.098 > 9 44 K 0.87500000000000 0.87500000000000 0.12500000000000 39.098 > 9 45 K 0.37500000000000 0.37500000000000 0.62500000000000 39.098 > 9 46 K 0.87500000000000 0.37500000000000 0.62500000000000 39.098 > 9 47 K 0.37500000000000 0.87500000000000 0.62500000000000 39.098 > 9 48 K 0.87500000000000 0.87500000000000 0.62500000000000 39.098 > 9 49 K 0.37500000000000 0.37500000000000 0.37500000000000 39.098 > 1 50 K 0.87500000000000 0.37500000000000 0.37500000000000 39.098 > 1 51 K 0.37500000000000 0.87500000000000 0.37500000000000 39.098 > 1 52 K 0.87500000000000 0.87500000000000 0.37500000000000 39.098 > 1 53 K 0.37500000000000 0.37500000000000 0.87500000000000 39.098 > 1 54 K 0.87500000000000 0.37500000000000 0.87500000000000 39.098 > 1 55 K 0.37500000000000 0.87500000000000 0.87500000000000 39.098 > 1 56 K 0.87500000000000 0.87500000000000 0.87500000000000 39.098 > 1 57 K 0.37500000000000 0.12500000000000 0.37500000000000 39.098 > 9 58 K 0.87500000000000 0.12500000000000 0.37500000000000 39.098 > 9 59 K 0.37500000000000 0.62500000000000 0.37500000000000 39.098 > 9 60 K 0.87500000000000 0.62500000000000 0.37500000000000 39.098 > 9 61 K 0.37500000000000 0.12500000000000 0.87500000000000 39.098 > 9 62 K 0.87500000000000 0.12500000000000 0.87500000000000 39.098 > 9 63 K 0.37500000000000 0.62500000000000 0.87500000000000 39.098 > 9 64 K 0.87500000000000 0.62500000000000 0.87500000000000 39.098 > 9 65 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 65 66 Se 0.50000000000000 0.00000000000000 0.00000000000000 78.960 > 65 67 Se 0.00000000000000 0.50000000000000 0.00000000000000 78.960 > 65 68 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 65 69 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 65 70 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 65 71 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 65 72 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 > 65 73 Se 0.00000000000000 0.25000000000000 0.25000000000000 78.960 > 65 74 Se 0.50000000000000 0.25000000000000 0.25000000000000 78.960 > 65 75 Se 0.00000000000000 0.75000000000000 0.25000000000000 78.960 > 65 76 Se 0.50000000000000 0.75000000000000 0.25000000000000 78.960 > 65 77 Se 0.00000000000000 0.25000000000000 0.75000000000000 78.960 > 65 78 Se 0.50000000000000 0.25000000000000 0.75000000000000 78.960 > 65 79 Se 0.00000000000000 0.75000000000000 0.75000000000000 78.960 > 65 80 Se 0.50000000000000 0.75000000000000 0.75000000000000 78.960 > 65 81 Se 0.25000000000000 0.00000000000000 0.25000000000000 78.960 > 65 82 Se 0.75000000000000 0.00000000000000 0.25000000000000 78.960 > 65 83 Se 0.25000000000000 0.50000000000000 0.25000000000000 78.960 > 65 84 Se 0.75000000000000 0.50000000000000 0.25000000000000 78.960 > 65 85 Se 0.25000000000000 0.00000000000000 0.75000000000000 78.960 > 65 86 Se 0.75000000000000 0.00000000000000 0.75000000000000 78.960 > 65 87 Se 0.25000000000000 0.50000000000000 0.75000000000000 78.960 > 65 88 Se 0.75000000000000 0.50000000000000 0.75000000000000 78.960 > 65 89 Se 0.25000000000000 0.25000000000000 0.00000000000000 78.960 > 65 90 Se 0.75000000000000 0.25000000000000 0.00000000000000 78.960 > 65 91 Se 0.25000000000000 0.75000000000000 0.00000000000000 78.960 > 65 92 Se 0.75000000000000 0.75000000000000 0.00000000000000 78.960 > 65 93 Se 0.25000000000000 0.25000000000000 0.50000000000000 78.960 > 65 94 Se 0.75000000000000 0.25000000000000 0.50000000000000 78.960 > 65 95 Se 0.25000000000000 0.75000000000000 0.50000000000000 78.960 > 65 96 Se 0.75000000000000 0.75000000000000 0.50000000000000 78.960 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3592138 0.0000000 0.0000000 0.0000000 3.3592138 0.0000000 0.0000000 0.0000000 3.3592138 -------------------------- Born effective charges -------------------------- 1 K 0.9570058 0.0000000 0.0000000 0.0000000 0.9570058 0.0000000 0.0000000 0.0000000 0.9570058 2 K 0.9570058 0.0000000 0.0000000 0.0000000 0.9570058 0.0000000 0.0000000 0.0000000 0.9570058 3 Se -1.9140116 0.0000000 0.0000000 0.0000000 -1.9140116 0.0000000 0.0000000 0.0000000 -1.9140116 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 11 11 11 ] 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: 0.86, Number of G-points: 307, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 56 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 3.618 ( 0.000 0.000 0.000) 0.000 3.618 ( 0.000 0.000 0.000) 0.000 3.618 ( 0.000 0.000 0.000) 0.000 3.661 ( 0.000 0.000 0.000) 0.000 3.661 ( 0.000 0.000 0.000) 0.000 3.661 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( -11.060 11.060 11.060) 19.157 0.398 ( -11.060 11.060 11.060) 19.157 0.705 ( -19.720 19.720 19.720) 34.157 3.568 ( 2.035 -2.035 -2.035) 3.525 3.568 ( 2.035 -2.035 -2.035) 3.525 3.614 ( 0.244 -0.244 -0.244) 0.423 3.694 ( -1.121 1.121 1.121) 1.941 3.694 ( -1.121 1.121 1.121) 1.941 4.890 ( 2.521 -2.521 -2.521) 4.366 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( -10.334 10.334 10.334) 17.899 0.782 ( -10.334 10.334 10.334) 17.899 1.402 ( -19.326 19.326 19.326) 33.474 3.486 ( 2.530 -2.530 -2.530) 4.381 3.486 ( 2.530 -2.530 -2.530) 4.381 3.597 ( 0.774 -0.774 -0.774) 1.340 3.729 ( -0.798 0.798 0.798) 1.383 3.729 ( -0.798 0.798 0.798) 1.383 4.758 ( 4.850 -4.850 -4.850) 8.400 ======================= Grid point 3 (4/56) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( -8.641 8.641 8.641) 14.967 1.123 ( -8.641 8.641 8.641) 14.967 2.076 ( -18.367 18.367 18.367) 31.812 3.390 ( 2.750 -2.750 -2.750) 4.763 3.390 ( 2.750 -2.750 -2.750) 4.763 3.556 ( 1.480 -1.480 -1.480) 2.564 3.751 ( -0.417 0.417 0.417) 0.723 3.751 ( -0.417 0.417 0.417) 0.723 4.546 ( 7.042 -7.042 -7.042) 12.198 ======================= Grid point 4 (5/56) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( -5.842 5.842 5.842) 10.119 1.384 ( -5.842 5.842 5.842) 10.119 2.700 ( -16.428 16.428 16.428) 28.455 3.297 ( 2.352 -2.352 -2.352) 4.074 3.297 ( 2.352 -2.352 -2.352) 4.074 3.498 ( 1.601 -1.601 -1.601) 2.773 3.759 ( -0.094 0.094 0.094) 0.164 3.759 ( -0.094 0.094 0.094) 0.164 4.257 ( 9.142 -9.142 -9.142) 15.834 ======================= Grid point 5 (6/56) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( -2.088 2.088 2.088) 3.616 1.528 ( -2.088 2.088 2.088) 3.616 3.206 ( -10.343 10.343 10.343) 17.914 3.235 ( 0.969 -0.969 -0.969) 1.679 3.235 ( 0.969 -0.969 -0.969) 1.679 3.462 ( -0.066 0.066 0.066) 0.114 3.760 ( 0.014 -0.014 -0.014) 0.024 3.760 ( 0.014 -0.014 -0.014) 0.024 3.919 ( 8.602 -8.602 -8.602) 14.899 ======================= Grid point 12 (7/56) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( -0.000 0.000 18.079) 18.079 0.426 ( -0.000 0.000 18.079) 18.079 0.849 ( -0.000 0.000 35.172) 35.172 3.516 ( 0.000 -0.000 -5.756) 5.756 3.516 ( 0.000 -0.000 -5.756) 5.756 3.530 ( 0.000 -0.000 -7.287) 7.287 3.746 ( -0.000 0.000 4.348) 4.348 3.746 ( -0.000 0.000 4.348) 4.348 4.923 ( 0.000 -0.000 -1.038) 1.038 ======================= Grid point 13 (8/56) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -6.089 6.089 15.982) 18.154 0.756 ( -7.778 7.778 16.666) 19.969 1.358 ( -8.477 8.477 30.641) 32.902 3.410 ( -0.040 0.040 -9.963) 9.963 3.440 ( 0.195 -0.195 -6.604) 6.610 3.525 ( -4.753 4.753 -7.646) 10.180 3.769 ( 2.332 -2.332 5.105) 6.077 3.790 ( 0.718 -0.718 4.421) 4.536 4.843 ( 4.832 -4.832 -1.734) 7.050 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -6.795 6.795 13.557) 16.618 1.130 ( -6.423 6.423 16.652) 18.968 1.943 ( -12.774 12.774 24.369) 30.335 3.288 ( -0.881 0.881 -12.361) 12.424 3.352 ( 0.306 -0.306 -7.184) 7.197 3.542 ( -4.080 4.080 -7.552) 9.504 3.765 ( 3.010 -3.010 5.072) 6.621 3.816 ( 1.398 -1.398 4.230) 4.670 4.667 ( 7.600 -7.600 -2.872) 11.125 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( -5.061 5.061 11.173) 13.269 1.437 ( -2.840 2.840 15.806) 16.308 2.525 ( -14.439 14.439 18.150) 27.320 3.167 ( -2.098 2.098 -13.272) 13.599 3.258 ( 0.124 -0.124 -7.402) 7.405 3.536 ( -2.269 2.269 -6.104) 6.896 3.748 ( 2.815 -2.815 3.706) 5.439 3.824 ( 1.933 -1.933 3.776) 4.661 4.419 ( 9.914 -9.914 -3.416) 14.431 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( -1.612 1.612 8.390) 8.695 1.626 ( 1.523 -1.523 12.989) 13.166 2.984 ( -9.021 9.021 -1.735) 12.875 3.139 ( -8.258 8.258 0.772) 11.704 3.181 ( -1.020 1.020 -6.750) 6.902 3.513 ( -1.155 1.155 -4.267) 4.569 3.709 ( 3.116 -3.116 0.387) 4.424 3.816 ( 2.172 -2.172 3.154) 4.403 4.139 ( 10.595 -10.595 -0.154) 14.984 ======================= Grid point 17 (12/56) ======================= q-point: (-0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 2.872 -2.872 4.861) 6.334 1.665 ( 5.912 -5.912 8.217) 11.723 3.006 ( -5.550 5.550 -11.801) 14.173 3.159 ( -3.088 3.088 -4.805) 6.494 3.340 ( 3.334 -3.334 -5.398) 7.167 3.505 ( -2.701 2.701 -0.408) 3.841 3.644 ( -1.164 1.164 1.923) 2.532 3.799 ( 2.008 -2.008 2.457) 3.755 4.021 ( 2.697 -2.697 10.062) 10.761 ======================= Grid point 18 (13/56) ======================= q-point: (-0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( 7.143 -7.143 1.102) 10.161 1.546 ( 9.429 -9.429 3.019) 13.672 2.855 ( 10.354 -10.354 -14.731) 20.770 3.142 ( -2.869 2.869 -6.824) 7.939 3.212 ( -4.742 4.742 -2.323) 7.097 3.563 ( -0.360 0.360 4.221) 4.251 3.728 ( -2.087 2.087 0.092) 2.953 3.780 ( 1.652 -1.652 1.631) 2.850 4.214 ( -5.575 5.575 11.816) 14.205 ======================= Grid point 19 (14/56) ======================= q-point: (-0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 11.915 -11.915 -0.933) 16.876 1.309 ( 10.413 -10.413 -1.682) 14.821 2.328 ( 17.912 -17.912 -13.100) 28.518 3.206 ( -6.674 6.674 -5.262) 10.806 3.317 ( -5.126 5.126 -0.428) 7.261 3.623 ( 0.074 -0.074 4.965) 4.966 3.750 ( -0.503 0.503 -0.802) 1.072 3.757 ( 1.433 -1.433 0.644) 2.126 4.484 ( -6.464 6.464 8.193) 12.276 ======================= Grid point 20 (15/56) ======================= q-point: (-0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 13.469 -13.469 -2.915) 19.269 1.006 ( 12.615 -12.615 -2.482) 18.012 1.731 ( 21.015 -21.015 -8.669) 30.958 3.309 ( -6.345 6.345 -3.767) 9.731 3.435 ( -4.543 4.543 0.573) 6.451 3.666 ( 1.201 -1.201 4.367) 4.685 3.726 ( 1.372 -1.372 -0.245) 1.956 3.742 ( -0.254 0.254 -1.687) 1.725 4.702 ( -5.419 5.419 4.416) 8.846 ======================= Grid point 21 (16/56) ======================= q-point: (-0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 13.782 -13.782 0.000) 19.490 0.671 ( 13.791 -13.791 0.000) 19.503 1.146 ( 23.205 -23.205 0.000) 32.816 3.423 ( -5.477 5.477 0.000) 7.745 3.536 ( -3.378 3.378 0.000) 4.778 3.659 ( 1.610 -1.610 0.000) 2.277 3.691 ( 1.202 -1.202 0.000) 1.700 3.732 ( 0.386 -0.386 0.000) 0.545 4.840 ( -3.898 3.898 0.000) 5.512 ======================= Grid point 24 (17/56) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( -0.000 0.000 18.550) 18.550 0.861 ( -0.000 0.000 18.550) 18.550 1.657 ( -0.000 0.000 32.516) 32.516 3.280 ( 0.000 -0.000 -13.451) 13.451 3.353 ( 0.000 -0.000 -8.031) 8.031 3.353 ( 0.000 -0.000 -8.031) 8.031 3.854 ( -0.000 0.000 4.711) 4.711 3.854 ( -0.000 0.000 4.711) 4.711 4.884 ( 0.000 -0.000 -2.307) 2.307 ======================= Grid point 25 (18/56) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( -3.214 3.214 17.585) 18.163 1.172 ( -6.605 6.605 18.050) 20.324 2.073 ( -3.786 3.786 28.742) 29.236 3.108 ( -0.314 0.314 -15.207) 15.214 3.253 ( -0.192 0.192 -9.102) 9.106 3.311 ( -4.536 4.536 -10.035) 11.910 3.890 ( 1.721 -1.721 4.978) 5.541 3.899 ( 0.927 -0.927 4.617) 4.800 4.793 ( 4.858 -4.858 -2.718) 7.389 ======================= Grid point 26 (19/56) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( -3.497 3.497 15.602) 16.367 1.546 ( -5.895 5.895 17.960) 19.801 2.502 ( -6.689 6.689 21.638) 23.615 2.945 ( -1.781 1.781 -15.679) 15.880 3.148 ( -0.488 0.488 -9.890) 9.914 3.309 ( -5.698 5.698 -11.198) 13.796 3.893 ( 3.083 -3.083 5.144) 6.743 3.919 ( 1.795 -1.795 4.205) 4.912 4.604 ( 7.976 -7.976 -2.703) 11.599 ======================= Grid point 27 (20/56) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( -1.446 1.446 13.117) 13.275 1.839 ( -0.402 0.402 17.220) 17.229 2.759 ( -3.951 3.951 -10.140) 11.577 2.969 ( -9.101 9.101 8.889) 15.641 3.049 ( -1.422 1.422 -9.909) 10.111 3.312 ( -5.549 5.549 -10.956) 13.476 3.861 ( 4.557 -4.557 4.201) 7.693 3.914 ( 2.442 -2.442 3.535) 4.943 4.371 ( 9.071 -9.071 -0.900) 12.860 ======================= Grid point 28 (21/56) ======================= q-point: ( 0.55 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( 2.581 -2.581 9.449) 10.130 1.947 ( 6.259 -6.259 12.221) 15.090 2.734 ( -5.913 5.913 -10.095) 13.109 2.998 ( -3.658 3.658 -8.057) 9.575 3.257 ( -4.225 4.225 -5.164) 7.897 3.331 ( -7.245 7.245 -0.735) 10.272 3.773 ( 5.407 -5.407 2.697) 8.108 3.890 ( 2.690 -2.690 2.755) 4.697 4.209 ( 5.287 -5.287 4.761) 8.864 ======================= Grid point 29 (22/56) ======================= q-point: (-0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 7.032 -7.032 4.650) 10.978 1.848 ( 10.307 -10.307 5.537) 15.593 2.787 ( -3.977 3.977 -4.296) 7.077 3.040 ( -5.974 5.974 -4.474) 9.560 3.091 ( 5.264 -5.264 -11.728) 13.891 3.500 ( -5.032 5.032 -0.370) 7.126 3.746 ( 0.558 -0.558 3.947) 4.026 3.855 ( 2.550 -2.550 1.893) 4.073 4.245 ( -1.646 1.646 7.414) 7.771 ======================= Grid point 30 (23/56) ======================= q-point: (-0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 10.214 -10.214 0.980) 14.478 1.613 ( 12.727 -12.727 1.670) 18.076 2.598 ( 14.104 -14.104 -5.744) 20.757 3.004 ( -5.784 5.784 -3.637) 8.951 3.160 ( -6.694 6.694 -1.449) 9.577 3.597 ( -3.761 3.761 -0.065) 5.320 3.769 ( 0.882 -0.882 1.796) 2.187 3.814 ( 2.275 -2.275 0.894) 3.339 4.416 ( -5.666 5.666 4.574) 9.226 ======================= Grid point 31 (24/56) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 12.069 -12.069 0.000) 17.069 1.297 ( 14.223 -14.223 0.000) 20.114 2.159 ( 18.851 -18.851 0.000) 26.659 3.135 ( -6.436 6.436 0.000) 9.101 3.307 ( -6.092 6.092 0.000) 8.616 3.677 ( -2.698 2.698 0.000) 3.816 3.746 ( 1.748 -1.748 0.000) 2.473 3.768 ( 1.996 -1.996 0.000) 2.823 4.589 ( -6.230 6.230 0.000) 8.810 ======================= Grid point 36 (25/56) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( -0.000 0.000 18.631) 18.631 1.304 ( -0.000 0.000 18.631) 18.631 2.378 ( -0.000 0.000 27.805) 27.805 2.912 ( 0.000 -0.000 -16.902) 16.902 3.134 ( 0.000 -0.000 -10.414) 10.414 3.134 ( 0.000 -0.000 -10.414) 10.414 3.965 ( -0.000 0.000 4.408) 4.408 3.965 ( -0.000 0.000 4.408) 4.408 4.812 ( 0.000 -0.000 -3.825) 3.825 ======================= Grid point 37 (26/56) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( -1.592 1.592 17.729) 17.871 1.602 ( -5.985 5.985 17.978) 19.871 2.689 ( 0.181 -0.181 13.747) 13.750 2.726 ( -1.795 1.795 -7.206) 7.640 3.009 ( -0.427 0.427 -11.442) 11.458 3.052 ( -3.882 3.882 -11.696) 12.921 3.999 ( 1.309 -1.309 4.005) 4.412 4.002 ( 1.026 -1.026 3.850) 4.114 4.711 ( 4.191 -4.191 -4.085) 7.198 ======================= Grid point 38 (27/56) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( -1.136 1.136 15.758) 15.840 1.966 ( -5.877 5.877 17.017) 18.938 2.548 ( -1.450 1.450 -14.366) 14.511 2.887 ( -1.224 1.224 -11.890) 12.015 2.962 ( -3.289 3.289 8.404) 9.606 3.046 ( -5.497 5.497 -4.672) 9.069 3.992 ( 2.932 -2.932 2.782) 4.993 4.007 ( 1.956 -1.956 3.009) 4.087 4.536 ( 6.503 -6.503 -2.834) 9.624 ======================= Grid point 39 (28/56) ======================= q-point: ( 0.55 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.945 ( 1.833 -1.833 11.879) 12.158 2.190 ( 2.598 -2.598 8.929) 9.656 2.502 ( -6.057 6.057 -4.228) 9.552 2.805 ( -3.450 3.450 -10.012) 11.138 3.025 ( -6.631 6.631 -10.982) 14.441 3.226 ( -4.428 4.428 7.451) 9.734 3.915 ( 4.921 -4.921 0.424) 6.972 3.982 ( 2.570 -2.570 2.038) 4.167 4.372 ( 5.492 -5.492 0.770) 7.805 ======================= Grid point 40 (29/56) ======================= q-point: (-0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( 6.153 -6.153 4.988) 10.030 2.106 ( 7.178 -7.178 1.095) 10.210 2.668 ( -5.446 5.446 4.384) 8.862 2.837 ( -6.412 6.412 -4.408) 10.082 3.015 ( -1.526 1.526 -9.549) 9.790 3.383 ( -4.497 4.497 1.152) 6.463 3.816 ( 2.908 -2.908 0.960) 4.224 3.937 ( 2.753 -2.753 1.041) 4.030 4.307 ( 1.778 -1.778 2.497) 3.543 ======================= Grid point 41 (30/56) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.794 ( 8.862 -8.862 0.000) 12.533 1.904 ( 10.476 -10.476 0.000) 14.816 2.836 ( -5.818 5.818 0.000) 8.228 2.853 ( 8.696 -8.696 0.000) 12.299 2.981 ( -7.296 7.296 0.000) 10.318 3.493 ( -4.573 4.573 0.000) 6.467 3.796 ( 0.365 -0.365 0.000) 0.517 3.879 ( 2.616 -2.616 0.000) 3.700 4.337 ( -2.774 2.774 0.000) 3.923 ======================= Grid point 48 (31/56) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( -0.000 0.000 17.905) 17.905 1.740 ( -0.000 0.000 17.905) 17.905 2.517 ( 0.000 -0.000 -15.271) 15.271 2.860 ( 0.000 -0.000 -12.596) 12.596 2.860 ( 0.000 -0.000 -12.596) 12.596 2.957 ( -0.000 0.000 20.360) 20.360 4.056 ( -0.000 0.000 3.148) 3.148 4.056 ( -0.000 0.000 3.148) 3.148 4.706 ( 0.000 -0.000 -4.852) 4.852 ======================= Grid point 49 (32/56) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( -0.487 0.487 16.644) 16.658 2.018 ( -5.384 5.384 16.819) 18.462 2.364 ( -0.767 0.767 -11.702) 11.752 2.713 ( -0.745 0.745 -13.288) 13.330 2.749 ( -3.622 3.622 -13.419) 14.363 3.160 ( 0.496 -0.496 14.461) 14.478 4.071 ( 1.501 -1.501 1.876) 2.834 4.075 ( 1.100 -1.100 2.180) 2.679 4.610 ( 3.210 -3.210 -3.888) 5.977 ======================= Grid point 50 (33/56) ======================= q-point: ( 0.55 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.128 ( 1.447 -1.447 12.072) 12.244 2.255 ( -0.107 0.107 -2.592) 2.596 2.380 ( -7.020 7.020 11.381) 15.103 2.603 ( -3.020 3.020 -10.706) 11.526 2.713 ( -6.919 6.919 -13.345) 16.548 3.276 ( 0.286 -0.286 6.879) 6.891 4.019 ( 3.738 -3.738 -0.077) 5.287 4.056 ( 2.034 -2.034 1.083) 3.074 4.486 ( 4.315 -4.315 -1.094) 6.200 ======================= Grid point 51 (34/56) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.120 ( 4.873 -4.873 0.000) 6.892 2.213 ( 2.170 -2.170 0.000) 3.069 2.607 ( -3.910 3.910 0.000) 5.529 2.652 ( -6.096 6.096 0.000) 8.622 2.812 ( -8.909 8.909 0.000) 12.600 3.324 ( -1.488 1.488 0.000) 2.105 3.912 ( 4.634 -4.634 0.000) 6.553 4.007 ( 2.593 -2.593 0.000) 3.667 4.386 ( 3.677 -3.677 0.000) 5.199 ======================= Grid point 60 (35/56) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( -0.000 0.000 15.750) 15.750 2.145 ( -0.000 0.000 15.750) 15.750 2.245 ( 0.000 -0.000 -6.469) 6.469 2.541 ( 0.000 -0.000 -13.905) 13.905 2.541 ( 0.000 -0.000 -13.905) 13.905 3.308 ( -0.000 0.000 8.181) 8.181 4.108 ( -0.000 0.000 1.141) 1.141 4.108 ( -0.000 0.000 1.141) 1.141 4.605 ( 0.000 -0.000 -2.807) 2.807 ======================= Grid point 61 (36/56) ======================= q-point: (-0.45 -0.55 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.214 ( -0.633 0.633 0.000) 0.895 2.267 ( 1.431 -1.431 0.000) 2.023 2.365 ( -6.628 6.628 0.000) 9.373 2.442 ( -2.398 2.398 0.000) 3.392 2.444 ( -2.426 2.426 0.000) 3.431 3.344 ( 1.055 -1.055 0.000) 1.492 4.090 ( 2.077 -2.077 0.000) 2.938 4.101 ( 1.132 -1.132 0.000) 1.601 4.558 ( 2.442 -2.442 0.000) 3.453 ======================= Grid point 148 (37/56) ======================= q-point: ( 0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( -0.000 10.327 16.969) 19.865 1.020 ( -0.000 10.726 15.819) 19.112 1.785 ( -0.000 11.096 28.189) 30.294 3.244 ( 0.000 -2.994 -10.373) 10.797 3.361 ( 0.000 0.123 -9.737) 9.738 3.499 ( -0.000 10.293 -8.997) 13.671 3.790 ( 0.000 -4.979 3.727) 6.219 3.846 ( -0.000 -1.235 6.315) 6.435 4.771 ( 0.000 -7.981 -2.444) 8.347 ======================= Grid point 149 (38/56) ======================= q-point: ( 0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 1.022 10.624 14.414) 17.935 1.365 ( -3.468 8.675 16.683) 19.120 2.266 ( -5.988 12.194 22.591) 26.361 3.095 ( -2.419 -1.930 -12.215) 12.601 3.240 ( -0.903 -1.155 -9.906) 10.014 3.515 ( 0.046 10.963 -10.085) 14.896 3.759 ( -0.565 -7.442 3.165) 8.107 3.898 ( 2.397 -1.215 7.022) 7.519 4.605 ( 4.528 -9.420 -3.130) 10.910 ======================= Grid point 150 (39/56) ======================= q-point: ( 0.45 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( 2.042 8.124 11.892) 14.546 1.665 ( 0.528 4.920 16.232) 16.970 2.717 ( -9.336 9.261 12.118) 17.882 2.985 ( -5.304 1.799 -10.275) 11.702 3.130 ( -2.726 -1.631 -8.678) 9.241 3.516 ( 0.984 10.375 -9.870) 14.354 3.703 ( -1.534 -9.424 1.933) 9.742 3.927 ( 4.658 -1.073 7.356) 8.772 4.379 ( 7.985 -9.318 -2.750) 12.576 ======================= Grid point 151 (40/56) ======================= q-point: ( 0.55 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( 5.142 3.229 8.933) 10.802 1.837 ( 6.890 1.422 13.120) 14.887 2.816 ( -8.173 -0.348 -10.359) 13.200 3.032 ( -6.151 -0.424 -7.918) 10.035 3.218 ( -9.981 7.341 4.705) 13.253 3.512 ( 2.128 11.159 -8.491) 14.183 3.603 ( -1.332 -12.930 0.681) 13.016 3.939 ( 6.275 -0.513 7.227) 9.585 4.175 ( 8.008 -4.704 1.525) 9.412 ======================= Grid point 160 (41/56) ======================= q-point: ( 0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( -0.000 7.993 17.397) 19.145 1.417 ( -0.000 7.921 17.353) 19.076 2.427 ( -0.000 4.594 25.100) 25.517 2.918 ( 0.000 0.340 -16.133) 16.137 3.124 ( 0.000 -0.829 -10.323) 10.356 3.255 ( 0.000 9.426 -11.309) 14.723 3.885 ( 0.000 -6.472 4.027) 7.623 3.984 ( -0.000 1.227 5.214) 5.356 4.706 ( 0.000 -8.249 -3.248) 8.866 ======================= Grid point 161 (42/56) ======================= q-point: ( 0.45 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( 3.149 7.139 15.518) 17.369 1.769 ( -5.044 6.747 16.961) 18.938 2.710 ( 0.929 1.597 -3.188) 3.684 2.795 ( -5.511 4.295 5.166) 8.690 3.001 ( -1.953 -0.651 -10.317) 10.520 3.246 ( -0.710 11.424 -11.728) 16.388 3.840 ( -1.118 -9.590 3.274) 10.195 4.045 ( 3.376 1.974 5.105) 6.431 4.534 ( 3.810 -9.833 -3.011) 10.967 ======================= Grid point 162 (43/56) ======================= q-point: ( 0.55 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( 4.816 4.242 12.904) 14.412 2.046 ( 0.514 1.141 14.969) 15.021 2.596 ( -3.788 1.890 -12.532) 13.228 2.884 ( -3.830 -0.971 -8.359) 9.246 3.072 ( -8.613 5.174 2.667) 10.395 3.281 ( 0.162 13.210 -5.885) 14.462 3.757 ( -1.623 -12.553 1.937) 12.805 4.069 ( 6.648 3.058 4.007) 8.343 4.341 ( 4.780 -8.680 -0.317) 9.914 ======================= Grid point 163 (44/56) ======================= q-point: (-0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( 8.980 -0.921 8.357) 12.301 2.094 ( 9.310 -4.006 6.226) 11.895 2.602 ( -9.864 1.868 -4.209) 10.885 2.860 ( -6.914 1.178 -5.580) 8.962 3.135 ( -3.718 1.041 -10.188) 10.896 3.434 ( -1.197 12.242 1.378) 12.377 3.632 ( -2.848 -14.195 0.946) 14.508 4.063 ( 8.746 4.817 3.112) 10.458 4.251 ( 1.238 -3.148 3.827) 5.108 ======================= Grid point 164 (45/56) ======================= q-point: (-0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 12.391 -5.586 3.715) 14.091 1.924 ( 12.985 -7.356 0.290) 14.927 2.729 ( -9.976 0.489 1.395) 10.085 2.908 ( -1.135 -2.690 -4.195) 5.111 2.992 ( -1.406 -0.702 -6.947) 7.123 3.554 ( -9.641 -13.576 1.027) 16.683 3.579 ( 0.874 11.152 -0.632) 11.204 4.043 ( 9.297 3.808 2.305) 10.307 4.324 ( -2.739 5.191 3.587) 6.879 ======================= Grid point 165 (46/56) ======================= q-point: (-0.18 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 14.548 -7.533 0.000) 16.383 1.643 ( 14.512 -11.104 0.000) 18.273 2.609 ( 17.829 -10.232 0.000) 20.556 2.912 ( -12.827 1.303 -0.000) 12.893 3.092 ( -10.032 2.219 -0.000) 10.274 3.532 ( -11.343 -12.846 -0.000) 17.137 3.681 ( 2.047 9.785 0.000) 9.997 3.986 ( 8.534 2.213 0.000) 8.817 4.478 ( -3.636 9.176 0.000) 9.871 ======================= Grid point 172 (47/56) ======================= q-point: ( 0.45 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( -0.000 5.745 16.780) 17.736 1.831 ( -0.000 6.443 17.211) 18.377 2.533 ( 0.000 1.243 -15.085) 15.136 2.859 ( 0.000 -0.044 -12.047) 12.047 2.916 ( -0.000 1.096 3.654) 3.815 3.003 ( -0.000 7.555 2.060) 7.831 3.970 ( 0.000 -7.067 2.960) 7.662 4.086 ( -0.000 2.329 3.165) 3.930 4.617 ( 0.000 -7.120 -3.957) 8.146 ======================= Grid point 173 (48/56) ======================= q-point: ( 0.55 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( 4.549 4.497 14.759) 16.085 2.156 ( -5.140 4.688 15.012) 16.545 2.399 ( -1.452 2.059 -10.946) 11.233 2.733 ( -1.972 1.227 -11.461) 11.694 2.896 ( -3.137 6.234 -11.334) 13.310 3.184 ( -0.291 4.746 9.826) 10.916 3.901 ( -0.881 -10.359 1.734) 10.540 4.124 ( 3.721 3.058 1.361) 5.005 4.472 ( 2.383 -7.862 -1.767) 8.403 ======================= Grid point 174 (49/56) ======================= q-point: ( 0.64 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.131 ( 8.659 1.121 8.785) 12.385 2.244 ( 4.094 -1.209 -1.126) 4.414 2.465 ( -9.237 0.323 3.085) 9.744 2.712 ( -4.360 4.675 -2.249) 6.777 2.895 ( -7.017 6.070 -11.213) 14.554 3.336 ( -0.335 7.056 3.568) 7.914 3.783 ( -0.941 -13.149 0.295) 13.186 4.113 ( 6.350 4.486 0.329) 7.782 4.357 ( 2.016 -5.941 0.933) 6.342 ======================= Grid point 175 (50/56) ======================= q-point: (-0.27 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( 12.100 -2.270 0.000) 12.311 2.128 ( 8.162 -5.058 0.000) 9.602 2.600 ( -12.421 -1.067 -0.000) 12.467 2.826 ( -5.109 3.903 -0.000) 6.429 2.939 ( -2.906 1.682 -0.000) 3.358 3.455 ( 0.247 9.984 0.000) 9.987 3.644 ( -4.216 -14.471 -0.000) 15.072 4.099 ( 8.416 6.695 0.000) 10.754 4.304 ( -0.591 -2.269 -0.000) 2.345 ======================= Grid point 184 (51/56) ======================= q-point: ( 0.55 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.197 ( 0.000 3.654 15.000) 15.438 2.218 ( -0.000 5.153 14.459) 15.350 2.264 ( -0.000 1.603 -5.960) 6.172 2.551 ( 0.000 1.213 -13.828) 13.881 2.641 ( 0.000 7.624 -12.863) 14.953 3.287 ( -0.000 -1.088 7.645) 7.722 4.019 ( -0.000 -7.322 1.080) 7.401 4.127 ( 0.000 1.639 0.470) 1.705 4.541 ( 0.000 -5.169 -1.930) 5.517 ======================= Grid point 185 (52/56) ======================= q-point: (-0.36 -0.55 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.241 ( 0.411 1.503 0.000) 1.558 2.288 ( 9.022 2.640 0.000) 9.400 2.412 ( -5.554 -1.814 -0.000) 5.842 2.556 ( -11.434 8.661 -0.000) 14.344 2.643 ( 0.327 8.834 0.000) 8.840 3.323 ( 0.383 0.798 0.000) 0.885 3.921 ( -0.212 -10.533 -0.000) 10.535 4.130 ( 3.383 2.430 0.000) 4.165 4.454 ( 1.651 -5.828 -0.000) 6.057 ======================= Grid point 297 (53/56) ======================= q-point: ( 0.55 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( 0.000 4.451 15.871) 16.483 1.977 ( -0.000 7.243 13.514) 15.333 2.568 ( -0.000 1.553 -14.314) 14.398 2.859 ( 0.000 -0.086 -9.883) 9.884 2.932 ( -0.000 1.068 5.846) 5.943 3.286 ( 0.000 14.612 -5.885) 15.753 3.737 ( -0.000 -11.972 2.240) 12.180 4.150 ( 0.000 2.383 4.697) 5.267 4.403 ( 0.000 -9.616 -2.451) 9.924 ======================= Grid point 298 (54/56) ======================= q-point: ( 0.64 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.125 ( 6.773 2.891 12.286) 14.324 2.212 ( -0.551 0.889 10.286) 10.339 2.446 ( -1.787 1.561 -9.931) 10.211 2.760 ( -0.690 0.327 -6.603) 6.647 2.961 ( -7.705 -0.100 -7.623) 10.839 3.436 ( 0.568 14.198 0.682) 14.226 3.608 ( -0.203 -13.149 0.998) 13.188 4.211 ( 3.287 3.060 3.547) 5.723 4.279 ( 0.814 -6.269 -0.040) 6.322 ======================= Grid point 309 (55/56) ======================= q-point: ( 0.64 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.271 ( -0.000 1.912 9.330) 9.523 2.311 ( -0.000 1.921 -5.010) 5.365 2.331 ( -0.000 3.337 12.841) 13.267 2.622 ( -0.000 4.874 -9.323) 10.520 2.799 ( 0.000 2.626 -10.461) 10.786 3.337 ( -0.000 7.441 4.117) 8.504 3.775 ( -0.000 -12.658 0.875) 12.688 4.189 ( 0.000 3.671 -0.487) 3.703 4.384 ( 0.000 -7.254 0.473) 7.270 ======================= Grid point 310 (56/56) ======================= q-point: (-0.27 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.276 ( 3.635 1.123 0.000) 3.804 2.350 ( 12.622 1.616 0.000) 12.725 2.361 ( -5.874 -2.344 -0.000) 6.325 2.730 ( -2.582 -2.180 -0.000) 3.379 2.740 ( -11.231 6.115 -0.000) 12.788 3.468 ( 0.433 11.436 0.000) 11.444 3.619 ( 0.515 -13.949 -0.000) 13.958 4.222 ( 1.807 5.153 0.000) 5.460 4.310 ( 0.996 -5.547 -0.000) 5.636 =================== 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 3/11979 10.0 694.833 694.833 694.833 0.000 -0.000 -0.000 3/11979 20.0 128.552 128.552 128.552 0.000 -0.000 -0.000 3/11979 30.0 44.439 44.439 44.439 0.000 -0.000 -0.000 3/11979 40.0 25.672 25.672 25.672 0.000 -0.000 -0.000 3/11979 50.0 18.414 18.414 18.414 0.000 -0.000 -0.000 3/11979 60.0 14.618 14.618 14.618 0.000 -0.000 -0.000 3/11979 70.0 12.250 12.250 12.250 0.000 -0.000 -0.000 3/11979 80.0 10.606 10.606 10.606 0.000 -0.000 -0.000 3/11979 90.0 9.382 9.382 9.382 0.000 -0.000 -0.000 3/11979 100.0 8.428 8.428 8.428 0.000 -0.000 -0.000 3/11979 110.0 7.660 7.660 7.660 0.000 -0.000 -0.000 3/11979 120.0 7.025 7.025 7.025 0.000 -0.000 -0.000 3/11979 130.0 6.491 6.491 6.491 0.000 -0.000 -0.000 3/11979 140.0 6.034 6.034 6.034 0.000 -0.000 -0.000 3/11979 150.0 5.639 5.639 5.639 0.000 -0.000 -0.000 3/11979 160.0 5.293 5.293 5.293 0.000 -0.000 -0.000 3/11979 170.0 4.988 4.988 4.988 0.000 -0.000 -0.000 3/11979 180.0 4.717 4.717 4.717 0.000 -0.000 -0.000 3/11979 190.0 4.474 4.474 4.474 0.000 -0.000 -0.000 3/11979 200.0 4.255 4.255 4.255 0.000 -0.000 -0.000 3/11979 210.0 4.056 4.056 4.056 0.000 -0.000 -0.000 3/11979 220.0 3.876 3.876 3.876 0.000 -0.000 -0.000 3/11979 230.0 3.711 3.711 3.711 0.000 -0.000 -0.000 3/11979 240.0 3.559 3.559 3.559 0.000 -0.000 -0.000 3/11979 250.0 3.420 3.420 3.420 0.000 -0.000 -0.000 3/11979 260.0 3.291 3.291 3.291 0.000 -0.000 -0.000 3/11979 270.0 3.171 3.171 3.171 0.000 -0.000 -0.000 3/11979 280.0 3.060 3.060 3.060 0.000 -0.000 -0.000 3/11979 290.0 2.956 2.956 2.956 0.000 -0.000 -0.000 3/11979 300.0 2.860 2.860 2.860 0.000 -0.000 -0.000 3/11979 310.0 2.769 2.769 2.769 0.000 -0.000 -0.000 3/11979 320.0 2.684 2.684 2.684 0.000 -0.000 -0.000 3/11979 330.0 2.604 2.604 2.604 0.000 -0.000 -0.000 3/11979 340.0 2.529 2.529 2.529 0.000 -0.000 -0.000 3/11979 350.0 2.457 2.457 2.457 0.000 -0.000 -0.000 3/11979 360.0 2.390 2.390 2.390 0.000 -0.000 -0.000 3/11979 370.0 2.327 2.327 2.327 0.000 -0.000 -0.000 3/11979 380.0 2.266 2.266 2.266 0.000 -0.000 -0.000 3/11979 390.0 2.209 2.209 2.209 0.000 -0.000 -0.000 3/11979 400.0 2.155 2.155 2.155 0.000 -0.000 -0.000 3/11979 410.0 2.103 2.103 2.103 0.000 -0.000 -0.000 3/11979 420.0 2.054 2.054 2.054 0.000 -0.000 -0.000 3/11979 430.0 2.006 2.006 2.006 0.000 -0.000 -0.000 3/11979 440.0 1.962 1.962 1.962 0.000 -0.000 -0.000 3/11979 450.0 1.919 1.919 1.919 0.000 -0.000 -0.000 3/11979 460.0 1.877 1.877 1.877 0.000 -0.000 -0.000 3/11979 470.0 1.838 1.838 1.838 0.000 -0.000 -0.000 3/11979 480.0 1.800 1.800 1.800 0.000 -0.000 -0.000 3/11979 490.0 1.764 1.764 1.764 0.000 -0.000 -0.000 3/11979 500.0 1.729 1.729 1.729 0.000 -0.000 -0.000 3/11979 510.0 1.696 1.696 1.696 0.000 -0.000 -0.000 3/11979 520.0 1.663 1.663 1.663 0.000 -0.000 -0.000 3/11979 530.0 1.632 1.632 1.632 0.000 -0.000 -0.000 3/11979 540.0 1.602 1.602 1.602 0.000 -0.000 -0.000 3/11979 550.0 1.574 1.574 1.574 0.000 -0.000 -0.000 3/11979 560.0 1.546 1.546 1.546 0.000 -0.000 -0.000 3/11979 570.0 1.519 1.519 1.519 0.000 -0.000 -0.000 3/11979 580.0 1.493 1.493 1.493 0.000 -0.000 -0.000 3/11979 590.0 1.468 1.468 1.468 0.000 -0.000 -0.000 3/11979 600.0 1.444 1.444 1.444 0.000 -0.000 -0.000 3/11979 610.0 1.420 1.420 1.420 0.000 -0.000 -0.000 3/11979 620.0 1.398 1.398 1.398 0.000 -0.000 -0.000 3/11979 630.0 1.376 1.376 1.376 0.000 -0.000 -0.000 3/11979 640.0 1.354 1.354 1.354 0.000 -0.000 -0.000 3/11979 650.0 1.334 1.334 1.334 0.000 -0.000 -0.000 3/11979 660.0 1.314 1.314 1.314 0.000 -0.000 -0.000 3/11979 670.0 1.294 1.294 1.294 0.000 -0.000 -0.000 3/11979 680.0 1.276 1.276 1.276 0.000 -0.000 -0.000 3/11979 690.0 1.257 1.257 1.257 0.000 -0.000 -0.000 3/11979 700.0 1.239 1.239 1.239 0.000 -0.000 -0.000 3/11979 710.0 1.222 1.222 1.222 0.000 -0.000 -0.000 3/11979 720.0 1.205 1.205 1.205 0.000 -0.000 -0.000 3/11979 730.0 1.189 1.189 1.189 0.000 -0.000 -0.000 3/11979 740.0 1.173 1.173 1.173 0.000 -0.000 -0.000 3/11979 750.0 1.158 1.158 1.158 0.000 -0.000 -0.000 3/11979 760.0 1.142 1.142 1.142 0.000 -0.000 -0.000 3/11979 770.0 1.128 1.128 1.128 0.000 -0.000 -0.000 3/11979 780.0 1.113 1.113 1.113 0.000 -0.000 -0.000 3/11979 790.0 1.099 1.099 1.099 0.000 -0.000 -0.000 3/11979 800.0 1.086 1.086 1.086 0.000 -0.000 -0.000 3/11979 810.0 1.072 1.072 1.072 0.000 -0.000 -0.000 3/11979 820.0 1.060 1.060 1.060 0.000 -0.000 -0.000 3/11979 830.0 1.047 1.047 1.047 0.000 -0.000 -0.000 3/11979 840.0 1.034 1.034 1.034 0.000 -0.000 -0.000 3/11979 850.0 1.022 1.022 1.022 0.000 -0.000 -0.000 3/11979 860.0 1.011 1.011 1.011 0.000 -0.000 -0.000 3/11979 870.0 0.999 0.999 0.999 0.000 -0.000 -0.000 3/11979 880.0 0.988 0.988 0.988 0.000 -0.000 -0.000 3/11979 890.0 0.977 0.977 0.977 0.000 -0.000 -0.000 3/11979 900.0 0.966 0.966 0.966 0.000 -0.000 -0.000 3/11979 910.0 0.955 0.955 0.955 0.000 -0.000 -0.000 3/11979 920.0 0.945 0.945 0.945 0.000 -0.000 -0.000 3/11979 930.0 0.935 0.935 0.935 0.000 -0.000 -0.000 3/11979 940.0 0.925 0.925 0.925 0.000 -0.000 -0.000 3/11979 950.0 0.916 0.916 0.916 0.000 -0.000 -0.000 3/11979 960.0 0.906 0.906 0.906 0.000 -0.000 -0.000 3/11979 970.0 0.897 0.897 0.897 0.000 -0.000 -0.000 3/11979 980.0 0.888 0.888 0.888 0.000 -0.000 -0.000 3/11979 990.0 0.879 0.879 0.879 0.000 -0.000 -0.000 3/11979 1000.0 0.870 0.870 0.870 0.000 -0.000 -0.000 3/11979 Thermal conductivity related properties were written into "kappa-m111111.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:54:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|