----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:13:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 3.623440610000000 3.623440610000000 b 3.623440610000000 0.000000000000000 3.623440610000000 c 3.623440610000000 3.623440610000000 0.000000000000000 Atomic positions (fractional): *1 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 2 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 *3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.246881220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.246881220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.246881220000000 Atomic positions (fractional): *1 Na 0.25000000000000 0.25000000000000 0.75000000000000 22.990 > 1 2 Na 0.25000000000000 0.75000000000000 0.75000000000000 22.990 > 2 3 Na 0.25000000000000 0.75000000000000 0.25000000000000 22.990 > 1 4 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 > 2 5 Na 0.75000000000000 0.25000000000000 0.25000000000000 22.990 > 1 6 Na 0.75000000000000 0.75000000000000 0.25000000000000 22.990 > 2 7 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 > 1 8 Na 0.75000000000000 0.25000000000000 0.75000000000000 22.990 > 2 *9 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 3 10 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 3 11 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 3 12 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.493762439999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.493762439999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.493762439999999 Atomic positions (fractional): *1 Na 0.12500000000000 0.12500000000000 0.37500000000000 22.990 > 1 2 Na 0.62500000000000 0.12500000000000 0.37500000000000 22.990 > 1 3 Na 0.12500000000000 0.62500000000000 0.37500000000000 22.990 > 1 4 Na 0.62500000000000 0.62500000000000 0.37500000000000 22.990 > 1 5 Na 0.12500000000000 0.12500000000000 0.87500000000000 22.990 > 1 6 Na 0.62500000000000 0.12500000000000 0.87500000000000 22.990 > 1 7 Na 0.12500000000000 0.62500000000000 0.87500000000000 22.990 > 1 8 Na 0.62500000000000 0.62500000000000 0.87500000000000 22.990 > 1 9 Na 0.12500000000000 0.37500000000000 0.37500000000000 22.990 > 2 10 Na 0.62500000000000 0.37500000000000 0.37500000000000 22.990 > 2 11 Na 0.12500000000000 0.87500000000000 0.37500000000000 22.990 > 2 12 Na 0.62500000000000 0.87500000000000 0.37500000000000 22.990 > 2 13 Na 0.12500000000000 0.37500000000000 0.87500000000000 22.990 > 2 14 Na 0.62500000000000 0.37500000000000 0.87500000000000 22.990 > 2 15 Na 0.12500000000000 0.87500000000000 0.87500000000000 22.990 > 2 16 Na 0.62500000000000 0.87500000000000 0.87500000000000 22.990 > 2 17 Na 0.12500000000000 0.37500000000000 0.12500000000000 22.990 > 1 18 Na 0.62500000000000 0.37500000000000 0.12500000000000 22.990 > 1 19 Na 0.12500000000000 0.87500000000000 0.12500000000000 22.990 > 1 20 Na 0.62500000000000 0.87500000000000 0.12500000000000 22.990 > 1 21 Na 0.12500000000000 0.37500000000000 0.62500000000000 22.990 > 1 22 Na 0.62500000000000 0.37500000000000 0.62500000000000 22.990 > 1 23 Na 0.12500000000000 0.87500000000000 0.62500000000000 22.990 > 1 24 Na 0.62500000000000 0.87500000000000 0.62500000000000 22.990 > 1 25 Na 0.12500000000000 0.12500000000000 0.12500000000000 22.990 > 2 26 Na 0.62500000000000 0.12500000000000 0.12500000000000 22.990 > 2 27 Na 0.12500000000000 0.62500000000000 0.12500000000000 22.990 > 2 28 Na 0.62500000000000 0.62500000000000 0.12500000000000 22.990 > 2 29 Na 0.12500000000000 0.12500000000000 0.62500000000000 22.990 > 2 30 Na 0.62500000000000 0.12500000000000 0.62500000000000 22.990 > 2 31 Na 0.12500000000000 0.62500000000000 0.62500000000000 22.990 > 2 32 Na 0.62500000000000 0.62500000000000 0.62500000000000 22.990 > 2 33 Na 0.37500000000000 0.12500000000000 0.12500000000000 22.990 > 1 34 Na 0.87500000000000 0.12500000000000 0.12500000000000 22.990 > 1 35 Na 0.37500000000000 0.62500000000000 0.12500000000000 22.990 > 1 36 Na 0.87500000000000 0.62500000000000 0.12500000000000 22.990 > 1 37 Na 0.37500000000000 0.12500000000000 0.62500000000000 22.990 > 1 38 Na 0.87500000000000 0.12500000000000 0.62500000000000 22.990 > 1 39 Na 0.37500000000000 0.62500000000000 0.62500000000000 22.990 > 1 40 Na 0.87500000000000 0.62500000000000 0.62500000000000 22.990 > 1 41 Na 0.37500000000000 0.37500000000000 0.12500000000000 22.990 > 2 42 Na 0.87500000000000 0.37500000000000 0.12500000000000 22.990 > 2 43 Na 0.37500000000000 0.87500000000000 0.12500000000000 22.990 > 2 44 Na 0.87500000000000 0.87500000000000 0.12500000000000 22.990 > 2 45 Na 0.37500000000000 0.37500000000000 0.62500000000000 22.990 > 2 46 Na 0.87500000000000 0.37500000000000 0.62500000000000 22.990 > 2 47 Na 0.37500000000000 0.87500000000000 0.62500000000000 22.990 > 2 48 Na 0.87500000000000 0.87500000000000 0.62500000000000 22.990 > 2 49 Na 0.37500000000000 0.37500000000000 0.37500000000000 22.990 > 1 50 Na 0.87500000000000 0.37500000000000 0.37500000000000 22.990 > 1 51 Na 0.37500000000000 0.87500000000000 0.37500000000000 22.990 > 1 52 Na 0.87500000000000 0.87500000000000 0.37500000000000 22.990 > 1 53 Na 0.37500000000000 0.37500000000000 0.87500000000000 22.990 > 1 54 Na 0.87500000000000 0.37500000000000 0.87500000000000 22.990 > 1 55 Na 0.37500000000000 0.87500000000000 0.87500000000000 22.990 > 1 56 Na 0.87500000000000 0.87500000000000 0.87500000000000 22.990 > 1 57 Na 0.37500000000000 0.12500000000000 0.37500000000000 22.990 > 2 58 Na 0.87500000000000 0.12500000000000 0.37500000000000 22.990 > 2 59 Na 0.37500000000000 0.62500000000000 0.37500000000000 22.990 > 2 60 Na 0.87500000000000 0.62500000000000 0.37500000000000 22.990 > 2 61 Na 0.37500000000000 0.12500000000000 0.87500000000000 22.990 > 2 62 Na 0.87500000000000 0.12500000000000 0.87500000000000 22.990 > 2 63 Na 0.37500000000000 0.62500000000000 0.87500000000000 22.990 > 2 64 Na 0.87500000000000 0.62500000000000 0.87500000000000 22.990 > 2 *65 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 3 66 Te 0.50000000000000 0.00000000000000 0.00000000000000 127.600 > 3 67 Te 0.00000000000000 0.50000000000000 0.00000000000000 127.600 > 3 68 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 3 69 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 3 70 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 3 71 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 3 72 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 3 73 Te 0.00000000000000 0.25000000000000 0.25000000000000 127.600 > 3 74 Te 0.50000000000000 0.25000000000000 0.25000000000000 127.600 > 3 75 Te 0.00000000000000 0.75000000000000 0.25000000000000 127.600 > 3 76 Te 0.50000000000000 0.75000000000000 0.25000000000000 127.600 > 3 77 Te 0.00000000000000 0.25000000000000 0.75000000000000 127.600 > 3 78 Te 0.50000000000000 0.25000000000000 0.75000000000000 127.600 > 3 79 Te 0.00000000000000 0.75000000000000 0.75000000000000 127.600 > 3 80 Te 0.50000000000000 0.75000000000000 0.75000000000000 127.600 > 3 81 Te 0.25000000000000 0.00000000000000 0.25000000000000 127.600 > 3 82 Te 0.75000000000000 0.00000000000000 0.25000000000000 127.600 > 3 83 Te 0.25000000000000 0.50000000000000 0.25000000000000 127.600 > 3 84 Te 0.75000000000000 0.50000000000000 0.25000000000000 127.600 > 3 85 Te 0.25000000000000 0.00000000000000 0.75000000000000 127.600 > 3 86 Te 0.75000000000000 0.00000000000000 0.75000000000000 127.600 > 3 87 Te 0.25000000000000 0.50000000000000 0.75000000000000 127.600 > 3 88 Te 0.75000000000000 0.50000000000000 0.75000000000000 127.600 > 3 89 Te 0.25000000000000 0.25000000000000 0.00000000000000 127.600 > 3 90 Te 0.75000000000000 0.25000000000000 0.00000000000000 127.600 > 3 91 Te 0.25000000000000 0.75000000000000 0.00000000000000 127.600 > 3 92 Te 0.75000000000000 0.75000000000000 0.00000000000000 127.600 > 3 93 Te 0.25000000000000 0.25000000000000 0.50000000000000 127.600 > 3 94 Te 0.75000000000000 0.25000000000000 0.50000000000000 127.600 > 3 95 Te 0.25000000000000 0.75000000000000 0.50000000000000 127.600 > 3 96 Te 0.75000000000000 0.75000000000000 0.50000000000000 127.600 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3769419 0.0000000 0.0000000 0.0000000 4.3769419 0.0000000 0.0000000 0.0000000 4.3769419 -------------------------- Born effective charges -------------------------- 1 Na 1.0004765 0.0000000 0.0000000 0.0000000 1.0004765 0.0000000 0.0000000 0.0000000 1.0004765 2 Na 1.0004765 0.0000000 0.0000000 0.0000000 1.0004765 0.0000000 0.0000000 0.0000000 1.0004765 3 Te -2.0009529 0.0000000 0.0000000 0.0000000 -2.0009529 0.0000000 0.0000000 0.0000000 -2.0009529 ---------------------------------------------------------------------------- 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): 0.004 Solver_block: 80 / 80 - Time: 0.021 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.026 --------------------------------- 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 19:13:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:13:38]------------------------- 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 3.623440610000000 3.623440610000000 b 3.623440610000000 0.000000000000000 3.623440610000000 c 3.623440610000000 3.623440610000000 0.000000000000000 Atomic positions (fractional): 1 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 2 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.493762439999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.493762439999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.493762439999999 Atomic positions (fractional): 1 Na 0.12500000000000 0.12500000000000 0.37500000000000 22.990 > 1 2 Na 0.62500000000000 0.12500000000000 0.37500000000000 22.990 > 1 3 Na 0.12500000000000 0.62500000000000 0.37500000000000 22.990 > 1 4 Na 0.62500000000000 0.62500000000000 0.37500000000000 22.990 > 1 5 Na 0.12500000000000 0.12500000000000 0.87500000000000 22.990 > 1 6 Na 0.62500000000000 0.12500000000000 0.87500000000000 22.990 > 1 7 Na 0.12500000000000 0.62500000000000 0.87500000000000 22.990 > 1 8 Na 0.62500000000000 0.62500000000000 0.87500000000000 22.990 > 1 9 Na 0.12500000000000 0.37500000000000 0.37500000000000 22.990 > 9 10 Na 0.62500000000000 0.37500000000000 0.37500000000000 22.990 > 9 11 Na 0.12500000000000 0.87500000000000 0.37500000000000 22.990 > 9 12 Na 0.62500000000000 0.87500000000000 0.37500000000000 22.990 > 9 13 Na 0.12500000000000 0.37500000000000 0.87500000000000 22.990 > 9 14 Na 0.62500000000000 0.37500000000000 0.87500000000000 22.990 > 9 15 Na 0.12500000000000 0.87500000000000 0.87500000000000 22.990 > 9 16 Na 0.62500000000000 0.87500000000000 0.87500000000000 22.990 > 9 17 Na 0.12500000000000 0.37500000000000 0.12500000000000 22.990 > 1 18 Na 0.62500000000000 0.37500000000000 0.12500000000000 22.990 > 1 19 Na 0.12500000000000 0.87500000000000 0.12500000000000 22.990 > 1 20 Na 0.62500000000000 0.87500000000000 0.12500000000000 22.990 > 1 21 Na 0.12500000000000 0.37500000000000 0.62500000000000 22.990 > 1 22 Na 0.62500000000000 0.37500000000000 0.62500000000000 22.990 > 1 23 Na 0.12500000000000 0.87500000000000 0.62500000000000 22.990 > 1 24 Na 0.62500000000000 0.87500000000000 0.62500000000000 22.990 > 1 25 Na 0.12500000000000 0.12500000000000 0.12500000000000 22.990 > 9 26 Na 0.62500000000000 0.12500000000000 0.12500000000000 22.990 > 9 27 Na 0.12500000000000 0.62500000000000 0.12500000000000 22.990 > 9 28 Na 0.62500000000000 0.62500000000000 0.12500000000000 22.990 > 9 29 Na 0.12500000000000 0.12500000000000 0.62500000000000 22.990 > 9 30 Na 0.62500000000000 0.12500000000000 0.62500000000000 22.990 > 9 31 Na 0.12500000000000 0.62500000000000 0.62500000000000 22.990 > 9 32 Na 0.62500000000000 0.62500000000000 0.62500000000000 22.990 > 9 33 Na 0.37500000000000 0.12500000000000 0.12500000000000 22.990 > 1 34 Na 0.87500000000000 0.12500000000000 0.12500000000000 22.990 > 1 35 Na 0.37500000000000 0.62500000000000 0.12500000000000 22.990 > 1 36 Na 0.87500000000000 0.62500000000000 0.12500000000000 22.990 > 1 37 Na 0.37500000000000 0.12500000000000 0.62500000000000 22.990 > 1 38 Na 0.87500000000000 0.12500000000000 0.62500000000000 22.990 > 1 39 Na 0.37500000000000 0.62500000000000 0.62500000000000 22.990 > 1 40 Na 0.87500000000000 0.62500000000000 0.62500000000000 22.990 > 1 41 Na 0.37500000000000 0.37500000000000 0.12500000000000 22.990 > 9 42 Na 0.87500000000000 0.37500000000000 0.12500000000000 22.990 > 9 43 Na 0.37500000000000 0.87500000000000 0.12500000000000 22.990 > 9 44 Na 0.87500000000000 0.87500000000000 0.12500000000000 22.990 > 9 45 Na 0.37500000000000 0.37500000000000 0.62500000000000 22.990 > 9 46 Na 0.87500000000000 0.37500000000000 0.62500000000000 22.990 > 9 47 Na 0.37500000000000 0.87500000000000 0.62500000000000 22.990 > 9 48 Na 0.87500000000000 0.87500000000000 0.62500000000000 22.990 > 9 49 Na 0.37500000000000 0.37500000000000 0.37500000000000 22.990 > 1 50 Na 0.87500000000000 0.37500000000000 0.37500000000000 22.990 > 1 51 Na 0.37500000000000 0.87500000000000 0.37500000000000 22.990 > 1 52 Na 0.87500000000000 0.87500000000000 0.37500000000000 22.990 > 1 53 Na 0.37500000000000 0.37500000000000 0.87500000000000 22.990 > 1 54 Na 0.87500000000000 0.37500000000000 0.87500000000000 22.990 > 1 55 Na 0.37500000000000 0.87500000000000 0.87500000000000 22.990 > 1 56 Na 0.87500000000000 0.87500000000000 0.87500000000000 22.990 > 1 57 Na 0.37500000000000 0.12500000000000 0.37500000000000 22.990 > 9 58 Na 0.87500000000000 0.12500000000000 0.37500000000000 22.990 > 9 59 Na 0.37500000000000 0.62500000000000 0.37500000000000 22.990 > 9 60 Na 0.87500000000000 0.62500000000000 0.37500000000000 22.990 > 9 61 Na 0.37500000000000 0.12500000000000 0.87500000000000 22.990 > 9 62 Na 0.87500000000000 0.12500000000000 0.87500000000000 22.990 > 9 63 Na 0.37500000000000 0.62500000000000 0.87500000000000 22.990 > 9 64 Na 0.87500000000000 0.62500000000000 0.87500000000000 22.990 > 9 65 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 65 66 Te 0.50000000000000 0.00000000000000 0.00000000000000 127.600 > 65 67 Te 0.00000000000000 0.50000000000000 0.00000000000000 127.600 > 65 68 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 65 69 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 65 70 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 65 71 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 65 72 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 65 73 Te 0.00000000000000 0.25000000000000 0.25000000000000 127.600 > 65 74 Te 0.50000000000000 0.25000000000000 0.25000000000000 127.600 > 65 75 Te 0.00000000000000 0.75000000000000 0.25000000000000 127.600 > 65 76 Te 0.50000000000000 0.75000000000000 0.25000000000000 127.600 > 65 77 Te 0.00000000000000 0.25000000000000 0.75000000000000 127.600 > 65 78 Te 0.50000000000000 0.25000000000000 0.75000000000000 127.600 > 65 79 Te 0.00000000000000 0.75000000000000 0.75000000000000 127.600 > 65 80 Te 0.50000000000000 0.75000000000000 0.75000000000000 127.600 > 65 81 Te 0.25000000000000 0.00000000000000 0.25000000000000 127.600 > 65 82 Te 0.75000000000000 0.00000000000000 0.25000000000000 127.600 > 65 83 Te 0.25000000000000 0.50000000000000 0.25000000000000 127.600 > 65 84 Te 0.75000000000000 0.50000000000000 0.25000000000000 127.600 > 65 85 Te 0.25000000000000 0.00000000000000 0.75000000000000 127.600 > 65 86 Te 0.75000000000000 0.00000000000000 0.75000000000000 127.600 > 65 87 Te 0.25000000000000 0.50000000000000 0.75000000000000 127.600 > 65 88 Te 0.75000000000000 0.50000000000000 0.75000000000000 127.600 > 65 89 Te 0.25000000000000 0.25000000000000 0.00000000000000 127.600 > 65 90 Te 0.75000000000000 0.25000000000000 0.00000000000000 127.600 > 65 91 Te 0.25000000000000 0.75000000000000 0.00000000000000 127.600 > 65 92 Te 0.75000000000000 0.75000000000000 0.00000000000000 127.600 > 65 93 Te 0.25000000000000 0.25000000000000 0.50000000000000 127.600 > 65 94 Te 0.75000000000000 0.25000000000000 0.50000000000000 127.600 > 65 95 Te 0.25000000000000 0.75000000000000 0.50000000000000 127.600 > 65 96 Te 0.75000000000000 0.75000000000000 0.50000000000000 127.600 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3769419 0.0000000 0.0000000 0.0000000 4.3769419 0.0000000 0.0000000 0.0000000 4.3769419 -------------------------- Born effective charges -------------------------- 1 Na 1.0004765 0.0000000 0.0000000 0.0000000 1.0004765 0.0000000 0.0000000 0.0000000 1.0004765 2 Na 1.0004765 0.0000000 0.0000000 0.0000000 1.0004765 0.0000000 0.0000000 0.0000000 1.0004765 3 Te -2.0009529 0.0000000 0.0000000 0.0000000 -2.0009529 0.0000000 0.0000000 0.0000000 -2.0009529 ---------------------------------------------------------------------------- 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: -0.00000000 (yyx) -0.00000000 (yyx) -0.00000000 (yxy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:13:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:13:40]------------------------- 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 3.623440610000000 3.623440610000000 b 3.623440610000000 0.000000000000000 3.623440610000000 c 3.623440610000000 3.623440610000000 0.000000000000000 Atomic positions (fractional): 1 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 2 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.493762439999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.493762439999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.493762439999999 Atomic positions (fractional): 1 Na 0.12500000000000 0.12500000000000 0.37500000000000 22.990 > 1 2 Na 0.62500000000000 0.12500000000000 0.37500000000000 22.990 > 1 3 Na 0.12500000000000 0.62500000000000 0.37500000000000 22.990 > 1 4 Na 0.62500000000000 0.62500000000000 0.37500000000000 22.990 > 1 5 Na 0.12500000000000 0.12500000000000 0.87500000000000 22.990 > 1 6 Na 0.62500000000000 0.12500000000000 0.87500000000000 22.990 > 1 7 Na 0.12500000000000 0.62500000000000 0.87500000000000 22.990 > 1 8 Na 0.62500000000000 0.62500000000000 0.87500000000000 22.990 > 1 9 Na 0.12500000000000 0.37500000000000 0.37500000000000 22.990 > 9 10 Na 0.62500000000000 0.37500000000000 0.37500000000000 22.990 > 9 11 Na 0.12500000000000 0.87500000000000 0.37500000000000 22.990 > 9 12 Na 0.62500000000000 0.87500000000000 0.37500000000000 22.990 > 9 13 Na 0.12500000000000 0.37500000000000 0.87500000000000 22.990 > 9 14 Na 0.62500000000000 0.37500000000000 0.87500000000000 22.990 > 9 15 Na 0.12500000000000 0.87500000000000 0.87500000000000 22.990 > 9 16 Na 0.62500000000000 0.87500000000000 0.87500000000000 22.990 > 9 17 Na 0.12500000000000 0.37500000000000 0.12500000000000 22.990 > 1 18 Na 0.62500000000000 0.37500000000000 0.12500000000000 22.990 > 1 19 Na 0.12500000000000 0.87500000000000 0.12500000000000 22.990 > 1 20 Na 0.62500000000000 0.87500000000000 0.12500000000000 22.990 > 1 21 Na 0.12500000000000 0.37500000000000 0.62500000000000 22.990 > 1 22 Na 0.62500000000000 0.37500000000000 0.62500000000000 22.990 > 1 23 Na 0.12500000000000 0.87500000000000 0.62500000000000 22.990 > 1 24 Na 0.62500000000000 0.87500000000000 0.62500000000000 22.990 > 1 25 Na 0.12500000000000 0.12500000000000 0.12500000000000 22.990 > 9 26 Na 0.62500000000000 0.12500000000000 0.12500000000000 22.990 > 9 27 Na 0.12500000000000 0.62500000000000 0.12500000000000 22.990 > 9 28 Na 0.62500000000000 0.62500000000000 0.12500000000000 22.990 > 9 29 Na 0.12500000000000 0.12500000000000 0.62500000000000 22.990 > 9 30 Na 0.62500000000000 0.12500000000000 0.62500000000000 22.990 > 9 31 Na 0.12500000000000 0.62500000000000 0.62500000000000 22.990 > 9 32 Na 0.62500000000000 0.62500000000000 0.62500000000000 22.990 > 9 33 Na 0.37500000000000 0.12500000000000 0.12500000000000 22.990 > 1 34 Na 0.87500000000000 0.12500000000000 0.12500000000000 22.990 > 1 35 Na 0.37500000000000 0.62500000000000 0.12500000000000 22.990 > 1 36 Na 0.87500000000000 0.62500000000000 0.12500000000000 22.990 > 1 37 Na 0.37500000000000 0.12500000000000 0.62500000000000 22.990 > 1 38 Na 0.87500000000000 0.12500000000000 0.62500000000000 22.990 > 1 39 Na 0.37500000000000 0.62500000000000 0.62500000000000 22.990 > 1 40 Na 0.87500000000000 0.62500000000000 0.62500000000000 22.990 > 1 41 Na 0.37500000000000 0.37500000000000 0.12500000000000 22.990 > 9 42 Na 0.87500000000000 0.37500000000000 0.12500000000000 22.990 > 9 43 Na 0.37500000000000 0.87500000000000 0.12500000000000 22.990 > 9 44 Na 0.87500000000000 0.87500000000000 0.12500000000000 22.990 > 9 45 Na 0.37500000000000 0.37500000000000 0.62500000000000 22.990 > 9 46 Na 0.87500000000000 0.37500000000000 0.62500000000000 22.990 > 9 47 Na 0.37500000000000 0.87500000000000 0.62500000000000 22.990 > 9 48 Na 0.87500000000000 0.87500000000000 0.62500000000000 22.990 > 9 49 Na 0.37500000000000 0.37500000000000 0.37500000000000 22.990 > 1 50 Na 0.87500000000000 0.37500000000000 0.37500000000000 22.990 > 1 51 Na 0.37500000000000 0.87500000000000 0.37500000000000 22.990 > 1 52 Na 0.87500000000000 0.87500000000000 0.37500000000000 22.990 > 1 53 Na 0.37500000000000 0.37500000000000 0.87500000000000 22.990 > 1 54 Na 0.87500000000000 0.37500000000000 0.87500000000000 22.990 > 1 55 Na 0.37500000000000 0.87500000000000 0.87500000000000 22.990 > 1 56 Na 0.87500000000000 0.87500000000000 0.87500000000000 22.990 > 1 57 Na 0.37500000000000 0.12500000000000 0.37500000000000 22.990 > 9 58 Na 0.87500000000000 0.12500000000000 0.37500000000000 22.990 > 9 59 Na 0.37500000000000 0.62500000000000 0.37500000000000 22.990 > 9 60 Na 0.87500000000000 0.62500000000000 0.37500000000000 22.990 > 9 61 Na 0.37500000000000 0.12500000000000 0.87500000000000 22.990 > 9 62 Na 0.87500000000000 0.12500000000000 0.87500000000000 22.990 > 9 63 Na 0.37500000000000 0.62500000000000 0.87500000000000 22.990 > 9 64 Na 0.87500000000000 0.62500000000000 0.87500000000000 22.990 > 9 65 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 65 66 Te 0.50000000000000 0.00000000000000 0.00000000000000 127.600 > 65 67 Te 0.00000000000000 0.50000000000000 0.00000000000000 127.600 > 65 68 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 65 69 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 65 70 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 65 71 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 65 72 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 65 73 Te 0.00000000000000 0.25000000000000 0.25000000000000 127.600 > 65 74 Te 0.50000000000000 0.25000000000000 0.25000000000000 127.600 > 65 75 Te 0.00000000000000 0.75000000000000 0.25000000000000 127.600 > 65 76 Te 0.50000000000000 0.75000000000000 0.25000000000000 127.600 > 65 77 Te 0.00000000000000 0.25000000000000 0.75000000000000 127.600 > 65 78 Te 0.50000000000000 0.25000000000000 0.75000000000000 127.600 > 65 79 Te 0.00000000000000 0.75000000000000 0.75000000000000 127.600 > 65 80 Te 0.50000000000000 0.75000000000000 0.75000000000000 127.600 > 65 81 Te 0.25000000000000 0.00000000000000 0.25000000000000 127.600 > 65 82 Te 0.75000000000000 0.00000000000000 0.25000000000000 127.600 > 65 83 Te 0.25000000000000 0.50000000000000 0.25000000000000 127.600 > 65 84 Te 0.75000000000000 0.50000000000000 0.25000000000000 127.600 > 65 85 Te 0.25000000000000 0.00000000000000 0.75000000000000 127.600 > 65 86 Te 0.75000000000000 0.00000000000000 0.75000000000000 127.600 > 65 87 Te 0.25000000000000 0.50000000000000 0.75000000000000 127.600 > 65 88 Te 0.75000000000000 0.50000000000000 0.75000000000000 127.600 > 65 89 Te 0.25000000000000 0.25000000000000 0.00000000000000 127.600 > 65 90 Te 0.75000000000000 0.25000000000000 0.00000000000000 127.600 > 65 91 Te 0.25000000000000 0.75000000000000 0.00000000000000 127.600 > 65 92 Te 0.75000000000000 0.75000000000000 0.00000000000000 127.600 > 65 93 Te 0.25000000000000 0.25000000000000 0.50000000000000 127.600 > 65 94 Te 0.75000000000000 0.25000000000000 0.50000000000000 127.600 > 65 95 Te 0.25000000000000 0.75000000000000 0.50000000000000 127.600 > 65 96 Te 0.75000000000000 0.75000000000000 0.50000000000000 127.600 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3769419 0.0000000 0.0000000 0.0000000 4.3769419 0.0000000 0.0000000 0.0000000 4.3769419 -------------------------- Born effective charges -------------------------- 1 Na 1.0004765 0.0000000 0.0000000 0.0000000 1.0004765 0.0000000 0.0000000 0.0000000 1.0004765 2 Na 1.0004765 0.0000000 0.0000000 0.0000000 1.0004765 0.0000000 0.0000000 0.0000000 1.0004765 3 Te -2.0009529 0.0000000 0.0000000 0.0000000 -2.0009529 0.0000000 0.0000000 0.0000000 -2.0009529 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyx) -0.00000000 (yyx) -0.00000000 (yxy) 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 ... [ 12 12 12 ] 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: 0.91, Number of G-points: 307, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 72 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 4.127 ( 0.000 0.000 0.000) 0.000 4.127 ( 0.000 0.000 0.000) 0.000 4.127 ( 0.000 0.000 0.000) 0.000 4.699 ( 0.000 0.000 0.000) 0.000 4.699 ( 0.000 0.000 0.000) 0.000 4.699 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( -10.637 10.637 10.637) 18.423 0.381 ( -10.637 10.637 10.637) 18.423 0.675 ( -19.274 19.274 19.274) 33.383 4.139 ( -0.654 0.654 0.654) 1.133 4.139 ( -0.654 0.654 0.654) 1.133 4.681 ( 1.092 -1.092 -1.092) 1.891 4.682 ( 0.958 -0.958 -0.958) 1.660 4.682 ( 0.958 -0.958 -0.958) 1.660 5.411 ( 1.685 -1.685 -1.685) 2.919 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( -9.031 9.031 9.031) 15.642 0.722 ( -9.031 9.031 9.031) 15.642 1.320 ( -18.015 18.015 18.015) 31.203 4.164 ( -0.628 0.628 0.628) 1.088 4.164 ( -0.628 0.628 0.628) 1.088 4.621 ( 2.464 -2.464 -2.464) 4.268 4.638 ( 1.481 -1.481 -1.481) 2.565 4.638 ( 1.481 -1.481 -1.481) 2.565 5.334 ( 2.581 -2.581 -2.581) 4.470 ======================= Grid point 3 (4/72) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( -6.976 6.976 6.976) 12.083 0.999 ( -6.976 6.976 6.976) 12.083 1.906 ( -15.705 15.705 15.705) 27.202 4.178 ( -0.245 0.245 0.245) 0.425 4.178 ( -0.245 0.245 0.245) 0.425 4.504 ( 4.260 -4.260 -4.260) 7.378 4.584 ( 1.674 -1.674 -1.674) 2.900 4.584 ( 1.674 -1.674 -1.674) 2.900 5.251 ( 2.056 -2.056 -2.056) 3.561 ======================= Grid point 4 (5/72) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( -4.800 4.800 4.800) 8.314 1.203 ( -4.800 4.800 4.800) 8.314 2.382 ( -11.480 11.480 11.480) 19.885 4.186 ( -0.321 0.321 0.321) 0.556 4.186 ( -0.321 0.321 0.321) 0.556 4.348 ( 4.270 -4.270 -4.270) 7.395 4.523 ( 1.877 -1.877 -1.877) 3.250 4.523 ( 1.877 -1.877 -1.877) 3.250 5.194 ( 1.378 -1.378 -1.378) 2.387 ======================= Grid point 5 (6/72) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( -2.486 2.486 2.486) 4.305 1.329 ( -2.486 2.486 2.486) 4.305 2.675 ( -5.361 5.361 5.361) 9.285 4.205 ( -0.712 0.712 0.712) 1.234 4.205 ( -0.712 0.712 0.712) 1.234 4.243 ( 1.625 -1.625 -1.625) 2.814 4.458 ( 1.719 -1.719 -1.719) 2.977 4.458 ( 1.719 -1.719 -1.719) 2.977 5.150 ( 1.103 -1.103 -1.103) 1.910 ======================= Grid point 6 (7/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( -0.000 0.000 0.000) 0.000 1.372 ( -0.000 0.000 0.000) 0.000 2.763 ( -0.000 0.000 0.000) 0.000 4.221 ( -0.000 0.000 0.000) 0.000 4.222 ( -0.000 0.000 0.000) 0.000 4.222 ( -0.000 0.000 0.000) 0.000 4.423 ( -0.000 0.000 0.000) 0.000 4.423 ( -0.000 0.000 0.000) 0.000 5.128 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 14 (8/72) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( -0.000 0.000 19.349) 19.349 0.453 ( -0.000 0.000 19.349) 19.349 0.764 ( -0.000 0.000 32.257) 32.257 4.087 ( 0.000 -0.000 -3.419) 3.419 4.087 ( 0.000 -0.000 -3.419) 3.419 4.616 ( 0.000 -0.000 -7.177) 7.177 4.713 ( -0.000 0.000 1.186) 1.186 4.713 ( -0.000 0.000 1.186) 1.186 5.475 ( -0.000 0.000 2.846) 2.846 ======================= Grid point 15 (9/72) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( -4.213 4.213 16.574) 17.612 0.728 ( -4.232 4.232 17.234) 18.243 1.243 ( -9.866 9.866 26.581) 30.020 4.057 ( -1.546 1.546 -5.169) 5.612 4.108 ( -4.692 4.692 -5.125) 8.384 4.521 ( -0.639 0.639 -10.349) 10.388 4.702 ( 2.443 -2.443 1.981) 3.983 4.714 ( 1.403 -1.403 1.887) 2.738 5.445 ( 5.146 -5.146 4.065) 8.335 ======================= Grid point 16 (10/72) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( -4.172 4.172 13.458) 14.694 1.008 ( -3.590 3.590 15.061) 15.894 1.776 ( -12.524 12.524 20.030) 26.738 4.034 ( -2.509 2.509 -6.902) 7.761 4.144 ( -3.938 3.938 -6.831) 8.813 4.416 ( -2.044 2.044 -12.706) 13.031 4.647 ( 5.082 -5.082 3.417) 7.958 4.696 ( 2.460 -2.460 2.765) 4.444 5.362 ( 5.941 -5.941 4.700) 9.627 ======================= Grid point 17 (11/72) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( -2.678 2.678 10.922) 11.559 1.231 ( -1.680 1.680 13.087) 13.301 2.253 ( -11.582 11.582 13.504) 21.228 4.017 ( -3.502 3.502 -7.782) 9.224 4.120 ( -2.406 2.406 -9.639) 10.222 4.331 ( -3.805 3.805 -13.790) 14.803 4.558 ( 7.089 -7.089 6.654) 12.033 4.663 ( 3.503 -3.503 3.294) 5.949 5.292 ( 4.998 -4.998 5.019) 8.669 ======================= Grid point 18 (12/72) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( -0.500 0.500 8.454) 8.483 1.384 ( 0.482 -0.482 11.130) 11.151 2.591 ( -7.430 7.430 6.168) 12.184 4.025 ( -4.899 4.899 -7.366) 10.112 4.056 ( -2.785 2.785 -11.108) 11.785 4.270 ( -4.107 4.107 -12.349) 13.647 4.498 ( 5.896 -5.896 9.142) 12.374 4.609 ( 4.490 -4.490 3.329) 7.170 5.243 ( 4.351 -4.351 4.978) 7.915 ======================= Grid point 19 (13/72) ======================= q-point: ( 0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 1.963 -1.963 5.608) 6.258 1.463 ( 2.899 -2.899 9.113) 9.992 2.734 ( -2.365 2.365 -0.168) 3.348 3.995 ( -3.909 3.909 -12.977) 14.105 4.075 ( -6.123 6.123 -6.008) 10.540 4.254 ( -3.767 3.767 -6.129) 8.120 4.489 ( 3.429 -3.429 7.416) 8.860 4.537 ( 4.850 -4.850 3.193) 7.566 5.212 ( 3.512 -3.512 5.844) 7.669 ======================= Grid point 20 (14/72) ======================= q-point: (-0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 4.274 -4.274 2.590) 6.576 1.458 ( 5.574 -5.574 6.953) 10.511 2.706 ( 2.406 -2.406 -4.895) 5.962 3.944 ( -5.019 5.019 -13.152) 14.945 4.161 ( -6.174 6.174 -4.113) 9.652 4.286 ( -2.240 2.240 -0.641) 3.232 4.468 ( 3.996 -3.996 2.870) 6.338 4.510 ( 0.431 -0.431 4.266) 4.309 5.220 ( 2.318 -2.318 6.984) 7.715 ======================= Grid point 21 (15/72) ======================= q-point: (-0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 6.265 -6.265 -0.099) 8.861 1.366 ( 8.189 -8.189 4.700) 12.498 2.497 ( 8.685 -8.685 -9.504) 15.530 3.933 ( -6.089 6.089 -11.171) 14.105 4.254 ( -4.102 4.102 -0.798) 5.855 4.354 ( -2.806 2.806 2.875) 4.901 4.426 ( 1.447 -1.447 0.957) 2.258 4.564 ( -1.392 1.392 2.873) 3.482 5.253 ( 1.773 -1.773 6.496) 6.964 ======================= Grid point 22 (16/72) ======================= q-point: (-0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 8.140 -8.140 -2.073) 11.697 1.192 ( 10.495 -10.495 2.452) 15.043 2.103 ( 14.471 -14.471 -11.363) 23.408 3.958 ( -5.929 5.929 -8.957) 12.269 4.308 ( 1.602 -1.602 4.084) 4.670 4.438 ( -3.968 3.968 -3.150) 6.435 4.470 ( -3.911 3.911 2.727) 6.167 4.633 ( -1.287 1.287 3.397) 3.854 5.289 ( 0.799 -0.799 5.222) 5.342 ======================= Grid point 23 (17/72) ======================= q-point: (-0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 10.151 -10.151 -2.694) 14.606 0.943 ( 12.440 -12.440 0.375) 17.597 1.599 ( 18.694 -18.694 -8.783) 27.857 3.994 ( -4.772 4.772 -5.994) 9.026 4.281 ( 3.660 -3.660 2.595) 5.790 4.520 ( -5.051 5.051 -1.765) 7.358 4.576 ( -3.342 3.342 0.914) 4.814 4.690 ( -0.270 0.270 2.775) 2.801 5.343 ( -0.978 0.978 3.658) 3.911 ======================= Grid point 24 (18/72) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 12.042 -12.042 0.000) 17.030 0.640 ( 13.630 -13.630 0.000) 19.275 1.072 ( 21.836 -21.836 0.000) 30.881 4.048 ( -3.283 3.283 0.000) 4.644 4.213 ( 3.327 -3.327 0.000) 4.705 4.613 ( -3.683 3.683 0.000) 5.209 4.646 ( -2.307 2.307 0.000) 3.263 4.705 ( 0.254 -0.254 0.000) 0.359 5.400 ( -1.598 1.598 0.000) 2.259 ======================= Grid point 27 (19/72) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( -0.000 0.000 17.974) 17.974 0.883 ( -0.000 0.000 17.974) 17.974 1.462 ( -0.000 0.000 28.011) 28.011 3.974 ( 0.000 -0.000 -6.267) 6.267 3.974 ( 0.000 -0.000 -6.267) 6.267 4.378 ( 0.000 -0.000 -13.162) 13.162 4.751 ( -0.000 0.000 1.973) 1.973 4.751 ( -0.000 0.000 1.973) 1.973 5.569 ( -0.000 0.000 5.274) 5.274 ======================= Grid point 28 (20/72) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( -1.649 1.649 16.230) 16.397 1.124 ( -2.855 2.855 16.836) 17.314 1.823 ( -4.981 4.981 23.059) 24.110 3.909 ( -1.177 1.177 -7.531) 7.712 3.946 ( -3.980 3.980 -8.365) 10.082 4.221 ( -0.730 0.730 -15.282) 15.317 4.758 ( 1.604 -1.604 2.666) 3.501 4.763 ( 0.993 -0.993 2.337) 2.726 5.572 ( 5.121 -5.121 6.594) 9.795 ======================= Grid point 29 (21/72) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( -1.419 1.419 13.994) 14.138 1.373 ( -1.837 1.837 16.086) 16.295 2.194 ( -7.393 7.393 15.637) 18.810 3.856 ( -2.322 2.322 -8.326) 8.950 3.931 ( -3.552 3.552 -10.401) 11.551 4.074 ( -2.772 2.772 -16.236) 16.703 4.740 ( 3.259 -3.259 3.977) 6.088 4.758 ( 1.967 -1.967 2.532) 3.762 5.510 ( 6.826 -6.826 7.449) 12.193 ======================= Grid point 30 (22/72) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( 0.109 -0.109 11.625) 11.626 1.566 ( 0.889 -0.889 15.396) 15.447 2.495 ( -6.830 6.830 7.097) 11.986 3.832 ( -3.949 3.949 -7.980) 9.740 3.857 ( -2.149 2.149 -13.092) 13.440 4.005 ( -5.705 5.705 -12.427) 14.817 4.702 ( 4.386 -4.386 4.903) 7.907 4.728 ( 3.095 -3.095 2.310) 4.949 5.442 ( 6.395 -6.395 7.320) 11.635 ======================= Grid point 31 (23/72) ======================= q-point: ( 0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 2.512 -2.512 8.758) 9.451 1.683 ( 3.769 -3.769 14.121) 15.094 2.656 ( -3.849 3.849 -0.510) 5.468 3.757 ( -3.114 3.114 -14.008) 14.684 3.861 ( -5.844 5.844 -6.583) 10.566 4.042 ( -6.846 6.846 -6.753) 11.804 4.652 ( 4.386 -4.386 3.976) 7.367 4.670 ( 4.005 -4.005 1.970) 5.997 5.391 ( 5.136 -5.136 7.283) 10.286 ======================= Grid point 32 (24/72) ======================= q-point: (-0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( 5.047 -5.047 5.545) 9.039 1.714 ( 6.587 -6.587 11.897) 15.110 2.671 ( -0.427 0.427 -5.132) 5.168 3.691 ( -4.314 4.314 -11.887) 13.361 3.947 ( -7.174 7.174 -4.852) 11.247 4.143 ( -6.593 6.593 -3.487) 9.954 4.596 ( 4.206 -4.206 1.889) 6.241 4.597 ( 3.212 -3.212 2.205) 5.050 5.376 ( 3.565 -3.565 7.330) 8.897 ======================= Grid point 33 (25/72) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 7.090 -7.090 2.576) 10.353 1.651 ( 9.178 -9.178 8.613) 15.578 2.552 ( 4.545 -4.545 -7.553) 9.918 3.688 ( -5.404 5.404 -8.184) 11.197 4.072 ( -7.555 7.555 -3.128) 11.133 4.256 ( -5.710 5.710 -1.453) 8.205 4.525 ( 3.794 -3.794 1.833) 5.669 4.575 ( 0.306 -0.306 1.650) 1.706 5.383 ( 2.755 -2.755 5.915) 7.083 ======================= Grid point 34 (26/72) ======================= q-point: (-0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 8.556 -8.556 0.440) 12.108 1.491 ( 11.188 -11.188 4.363) 16.413 2.294 ( 10.618 -10.618 -6.213) 16.250 3.745 ( -5.711 5.711 -4.463) 9.228 4.218 ( -7.254 7.254 -1.258) 10.336 4.374 ( -5.322 5.322 -0.198) 7.530 4.460 ( 3.463 -3.463 1.103) 5.020 4.618 ( -2.119 2.119 1.562) 3.380 5.378 ( 2.293 -2.293 3.223) 4.572 ======================= Grid point 35 (27/72) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 9.627 -9.627 0.000) 13.615 1.242 ( 12.427 -12.427 0.000) 17.575 1.949 ( 15.630 -15.630 0.000) 22.103 3.845 ( -5.279 5.279 0.000) 7.466 4.372 ( -6.581 6.581 0.000) 9.306 4.384 ( 3.719 -3.719 0.000) 5.260 4.488 ( -4.530 4.530 0.000) 6.406 4.681 ( -1.905 1.905 0.000) 2.694 5.359 ( 0.732 -0.732 0.000) 1.035 ======================= Grid point 40 (28/72) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( -0.000 0.000 15.996) 15.996 1.275 ( -0.000 0.000 15.996) 15.996 2.036 ( -0.000 0.000 21.592) 21.592 3.805 ( 0.000 -0.000 -8.250) 8.250 3.805 ( 0.000 -0.000 -8.250) 8.250 4.030 ( 0.000 -0.000 -16.615) 16.615 4.801 ( -0.000 0.000 2.275) 2.275 4.801 ( -0.000 0.000 2.275) 2.275 5.710 ( -0.000 0.000 6.701) 6.701 ======================= Grid point 41 (29/72) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( -0.590 0.590 14.425) 14.449 1.491 ( -2.948 2.948 14.915) 15.487 2.281 ( -1.729 1.729 16.445) 16.626 3.719 ( -1.110 1.110 -8.693) 8.833 3.741 ( -2.744 2.744 -9.124) 9.915 3.844 ( -0.815 0.815 -16.864) 16.904 4.817 ( 0.865 -0.865 2.203) 2.520 4.818 ( 0.841 -0.841 2.434) 2.709 5.733 ( 4.530 -4.530 7.098) 9.562 ======================= Grid point 42 (30/72) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 0.006 -0.006 12.203) 12.203 1.728 ( -2.410 2.410 14.493) 14.888 2.474 ( -2.267 2.267 8.408) 8.998 3.661 ( -1.144 1.144 -14.351) 14.442 3.664 ( -2.664 2.664 -8.106) 8.939 3.747 ( -5.319 5.319 -9.522) 12.135 4.808 ( 1.929 -1.929 1.775) 3.254 4.814 ( 2.036 -2.036 2.296) 3.682 5.681 ( 6.654 -6.654 7.027) 11.744 ======================= Grid point 43 (31/72) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( 1.841 -1.841 9.182) 9.544 1.916 ( 0.999 -0.999 14.618) 14.687 2.569 ( -2.216 2.216 -0.720) 3.215 3.539 ( -2.273 2.273 -12.924) 13.317 3.664 ( -4.715 4.715 -6.296) 9.171 3.811 ( -7.136 7.136 -5.039) 11.280 4.768 ( 3.017 -3.017 1.163) 4.422 4.772 ( 3.402 -3.402 1.370) 5.003 5.605 ( 6.385 -6.385 6.384) 11.058 ======================= Grid point 44 (32/72) ======================= q-point: (-0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 4.326 -4.326 5.620) 8.307 2.005 ( 5.476 -5.476 13.243) 15.341 2.573 ( -2.067 2.067 -6.277) 6.924 3.478 ( -3.599 3.599 -9.026) 10.362 3.736 ( -6.546 6.546 -3.993) 10.081 3.942 ( -7.580 7.580 -2.475) 11.001 4.694 ( 3.930 -3.930 0.328) 5.567 4.701 ( 3.640 -3.640 0.782) 5.207 5.544 ( 4.696 -4.696 5.258) 8.470 ======================= Grid point 46 (33/72) ======================= q-point: (-0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 6.558 -6.558 2.314) 9.559 1.959 ( 8.993 -8.993 7.604) 14.817 2.530 ( 0.033 -0.033 -5.426) 5.427 3.498 ( -4.760 4.760 -4.378) 8.029 3.866 ( -7.558 7.558 -1.888) 10.854 4.090 ( -7.012 7.012 -1.172) 9.985 4.618 ( 2.545 -2.545 0.183) 3.604 4.624 ( 3.642 -3.642 0.591) 5.184 5.504 ( 3.211 -3.211 3.105) 5.502 ======================= Grid point 47 (34/72) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( 8.021 -8.021 0.000) 11.343 1.773 ( 10.618 -10.618 0.000) 15.015 2.440 ( 5.141 -5.141 0.000) 7.270 3.591 ( -5.422 5.422 0.000) 7.667 4.034 ( -7.810 7.810 0.000) 11.045 4.237 ( -6.320 6.320 0.000) 8.937 4.547 ( 3.472 -3.472 0.000) 4.910 4.593 ( -0.318 0.318 0.000) 0.450 5.456 ( 2.731 -2.731 0.000) 3.862 ======================= Grid point 54 (35/72) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( -0.000 0.000 13.232) 13.232 1.613 ( -0.000 0.000 13.232) 13.232 2.448 ( -0.000 0.000 14.157) 14.157 3.605 ( 0.000 -0.000 -8.771) 8.771 3.605 ( 0.000 -0.000 -8.771) 8.771 3.645 ( 0.000 -0.000 -16.009) 16.009 4.851 ( -0.000 0.000 2.023) 2.023 4.851 ( -0.000 0.000 2.023) 2.023 5.864 ( -0.000 0.000 6.381) 6.381 ======================= Grid point 55 (36/72) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( -0.069 0.069 10.980) 10.981 1.799 ( -3.510 3.510 11.477) 12.505 2.572 ( 1.258 -1.258 8.862) 9.038 3.478 ( -0.508 0.508 -13.692) 13.710 3.524 ( -1.444 1.444 -7.820) 8.082 3.549 ( -3.472 3.472 -7.417) 8.895 4.861 ( 1.003 -1.003 1.567) 2.114 4.865 ( 0.744 -0.744 1.554) 1.877 5.883 ( 4.127 -4.127 5.581) 8.075 ======================= Grid point 56 (37/72) ======================= q-point: ( 0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( 0.907 -0.907 7.610) 7.717 2.021 ( -4.453 4.453 10.341) 12.107 2.579 ( 3.099 -3.099 1.067) 4.510 3.362 ( -1.460 1.460 -9.940) 10.152 3.502 ( -3.440 3.440 -5.456) 7.310 3.602 ( -6.566 6.566 -3.740) 10.011 4.839 ( 2.156 -2.156 0.871) 3.171 4.845 ( 2.112 -2.112 0.625) 3.052 5.817 ( 6.248 -6.248 4.373) 9.859 ======================= Grid point 57 (38/72) ======================= q-point: ( 0.58 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( 2.827 -2.827 3.581) 5.367 2.222 ( -1.412 1.412 11.429) 11.603 2.472 ( 2.376 -2.376 -7.037) 7.798 3.324 ( -2.715 2.715 -4.977) 6.286 3.559 ( -5.444 5.444 -2.487) 8.090 3.744 ( -7.724 7.724 -1.194) 10.989 4.782 ( 3.516 -3.516 -0.056) 4.973 4.784 ( 3.081 -3.081 0.321) 4.369 5.713 ( 5.978 -5.978 2.563) 8.834 ======================= Grid point 58 (39/72) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( 4.948 -4.948 0.000) 6.997 2.216 ( 8.678 -8.678 0.000) 12.272 2.441 ( -4.221 4.221 0.000) 5.970 3.372 ( -3.892 3.892 0.000) 5.504 3.688 ( -6.828 6.828 0.000) 9.656 3.915 ( -7.559 7.559 0.000) 10.689 4.694 ( 3.829 -3.829 0.000) 5.415 4.709 ( 3.507 -3.507 0.000) 4.960 5.608 ( 4.420 -4.420 0.000) 6.250 ======================= Grid point 67 (40/72) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( -0.000 0.000 8.383) 8.383 1.868 ( -0.000 0.000 8.383) 8.383 2.688 ( -0.000 0.000 6.849) 6.849 3.334 ( 0.000 -0.000 -10.154) 10.154 3.423 ( 0.000 -0.000 -6.413) 6.413 3.423 ( 0.000 -0.000 -6.413) 6.413 4.889 ( -0.000 0.000 1.199) 1.199 4.889 ( -0.000 0.000 1.199) 1.199 5.986 ( -0.000 0.000 3.936) 3.936 ======================= Grid point 68 (41/72) ======================= q-point: ( 0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( 0.311 -0.311 4.446) 4.468 1.994 ( -4.209 4.209 4.799) 7.646 2.695 ( 4.121 -4.121 2.249) 6.246 3.249 ( -0.600 0.600 -5.419) 5.485 3.387 ( -1.929 1.929 -3.447) 4.396 3.428 ( -4.998 4.998 -2.792) 7.599 4.886 ( 1.181 -1.181 0.567) 1.763 4.888 ( 1.041 -1.041 0.497) 1.554 5.975 ( 3.896 -3.896 2.139) 5.910 ======================= Grid point 69 (42/72) ======================= q-point: (-0.42 -0.58 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( 1.327 -1.327 0.000) 1.876 2.155 ( -6.760 6.760 0.000) 9.560 2.573 ( 6.729 -6.729 0.000) 9.517 3.244 ( -1.677 1.677 0.000) 2.372 3.435 ( -3.918 3.918 0.000) 5.541 3.562 ( -7.335 7.335 0.000) 10.373 4.849 ( 2.291 -2.291 0.000) 3.240 4.851 ( 2.385 -2.385 0.000) 3.373 5.869 ( 6.040 -6.040 0.000) 8.542 ======================= Grid point 83 (43/72) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( -0.000 0.000 0.000) 0.000 1.970 ( -0.000 0.000 0.000) 0.000 2.766 ( -0.000 0.000 0.000) 0.000 3.212 ( -0.000 0.000 0.000) 0.000 3.343 ( -0.000 0.000 0.000) 0.000 3.343 ( -0.000 0.000 0.000) 0.000 4.903 ( -0.000 0.000 0.000) 0.000 4.903 ( -0.000 0.000 0.000) 0.000 6.033 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 180 (44/72) ======================= q-point: ( 0.25 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -0.000 4.470 15.901) 16.518 0.990 ( -0.000 8.650 15.929) 18.126 1.612 ( -0.000 12.097 23.415) 26.355 3.940 ( 0.000 -2.894 -6.014) 6.674 4.146 ( -0.000 12.264 -7.536) 14.394 4.389 ( 0.000 0.807 -13.091) 13.116 4.671 ( 0.000 -6.781 1.920) 7.047 4.751 ( -0.000 -0.943 3.304) 3.436 5.452 ( 0.000 -7.595 5.186) 9.197 ======================= Grid point 181 (45/72) ======================= q-point: ( 0.33 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( -0.939 3.876 14.124) 14.676 1.258 ( 1.753 8.512 14.395) 16.815 2.026 ( -6.385 11.518 17.330) 21.766 3.857 ( -4.926 -3.883 -7.006) 9.403 4.174 ( 2.802 11.275 -10.491) 15.653 4.256 ( -2.644 3.196 -14.418) 15.003 4.603 ( -0.584 -9.748 2.466) 10.072 4.759 ( 3.160 -2.998 5.190) 6.776 5.412 ( 3.582 -5.982 5.790) 9.062 ======================= Grid point 182 (46/72) ======================= q-point: ( 0.42 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( 0.410 2.699 12.253) 12.554 1.466 ( 4.787 6.478 12.940) 15.242 2.393 ( -8.541 8.722 10.014) 15.789 3.801 ( -8.106 -4.255 -7.378) 11.758 4.077 ( -0.214 3.673 -14.842) 15.291 4.225 ( -0.073 11.674 -11.570) 16.436 4.523 ( -1.613 -11.824 3.218) 12.360 4.737 ( 5.131 -4.508 7.289) 9.989 5.373 ( 5.422 -3.080 5.450) 8.281 ======================= Grid point 183 (47/72) ======================= q-point: ( 0.50 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 3.073 1.336 9.905) 10.456 1.592 ( 7.523 3.554 11.254) 13.995 2.629 ( -6.490 4.101 2.579) 8.099 3.783 ( -10.851 -3.519 -6.713) 13.236 3.960 ( -3.511 2.719 -15.176) 15.812 4.247 ( 1.135 12.569 -7.584) 14.724 4.444 ( -3.223 -12.033 2.077) 12.629 4.716 ( 6.410 -3.180 8.469) 11.087 5.339 ( 6.385 -1.308 5.078) 8.262 ======================= Grid point 184 (48/72) ======================= q-point: (-0.42 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( 6.593 0.000 6.593) 9.324 1.633 ( 9.553 -0.000 9.553) 13.510 2.701 ( -2.701 0.000 -2.701) 3.820 3.799 ( -9.102 0.000 -9.102) 12.873 3.895 ( -10.019 0.000 -10.019) 14.170 4.288 ( -1.040 -0.000 -1.040) 1.470 4.388 ( -2.437 0.000 -2.437) 3.447 4.710 ( 7.816 0.000 7.816) 11.053 5.322 ( 5.877 -0.000 5.877) 8.311 ======================= Grid point 194 (49/72) ======================= q-point: ( 0.33 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( -0.000 2.138 15.819) 15.963 1.349 ( -0.000 6.154 15.010) 16.222 2.102 ( -0.000 5.723 18.566) 19.428 3.778 ( 0.000 -2.294 -7.906) 8.232 3.935 ( -0.000 10.405 -9.909) 14.369 4.041 ( 0.000 0.958 -16.590) 16.617 4.720 ( 0.000 -6.882 2.279) 7.249 4.831 ( -0.000 1.743 3.288) 3.721 5.601 ( 0.000 -8.184 7.193) 10.896 ======================= Grid point 195 (50/72) ======================= q-point: ( 0.42 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 1.025 2.045 14.240) 14.423 1.588 ( 0.434 5.708 14.043) 15.165 2.361 ( -3.657 4.981 11.320) 12.897 3.681 ( -4.183 -2.768 -7.998) 9.441 3.862 ( -0.152 2.005 -16.254) 16.378 3.952 ( -0.385 11.945 -10.402) 15.844 4.659 ( -1.668 -9.957 2.304) 10.356 4.872 ( 3.565 1.532 4.029) 5.594 5.566 ( 3.262 -8.222 7.035) 11.302 ======================= Grid point 196 (51/72) ======================= q-point: ( 0.50 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 3.412 1.328 11.657) 12.218 1.775 ( 3.549 2.488 13.759) 14.425 2.543 ( -5.113 3.185 2.840) 6.660 3.630 ( -7.393 -2.387 -7.337) 10.685 3.717 ( -2.926 2.040 -15.223) 15.636 4.003 ( 0.220 14.487 -7.182) 16.171 4.580 ( -2.900 -12.630 1.847) 13.089 4.878 ( 6.569 1.478 4.283) 7.980 5.511 ( 4.372 -6.463 6.180) 9.954 ======================= Grid point 197 (52/72) ======================= q-point: ( 0.58 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 6.783 -0.029 8.129) 10.588 1.874 ( 6.865 -1.669 12.846) 14.661 2.616 ( -4.044 1.327 -3.522) 5.525 3.592 ( -4.317 1.964 -11.234) 12.194 3.675 ( -11.792 -1.142 -6.827) 13.674 4.111 ( 0.470 15.639 -4.028) 16.157 4.478 ( -3.993 -14.580 0.851) 15.141 4.859 ( 8.870 2.854 3.714) 10.031 5.468 ( 3.916 -4.147 5.635) 8.018 ======================= Grid point 198 (53/72) ======================= q-point: (-0.33 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 9.978 -1.687 4.442) 11.052 1.870 ( 9.565 -5.555 9.998) 14.910 2.593 ( -0.966 -0.708 -6.151) 6.266 3.562 ( -5.347 3.452 -8.464) 10.590 3.761 ( -15.202 -1.467 -3.469) 15.661 4.241 ( 1.042 13.724 -1.990) 13.906 4.368 ( -5.913 -14.060 -0.185) 15.254 4.831 ( 10.345 5.235 2.984) 11.972 5.455 ( 3.140 -1.823 4.870) 6.074 ======================= Grid point 199 (54/72) ======================= q-point: (-0.25 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 12.214 -3.063 1.519) 12.684 1.755 ( 11.458 -8.424 5.047) 15.091 2.477 ( 4.909 -4.269 -4.954) 8.177 3.602 ( -6.539 4.093 -4.223) 8.794 3.900 ( -16.323 -1.267 -1.446) 16.436 4.273 ( -9.040 -14.330 0.889) 16.966 4.379 ( 1.420 13.111 -1.869) 13.320 4.814 ( 10.161 7.015 2.120) 12.528 5.455 ( 3.668 0.358 2.891) 4.684 ======================= Grid point 200 (55/72) ======================= q-point: (-0.17 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( 13.549 -3.838 0.000) 14.082 1.537 ( 12.854 -9.638 0.000) 16.066 2.276 ( 11.924 -8.382 0.000) 14.576 3.703 ( -6.906 4.153 -0.000) 8.059 4.068 ( -16.222 -1.061 -0.000) 16.257 4.231 ( -11.231 -14.382 -0.000) 18.247 4.496 ( 1.982 12.070 0.000) 12.231 4.800 ( 8.080 6.199 0.000) 10.184 5.441 ( 5.109 3.197 0.000) 6.027 ======================= Grid point 207 (56/72) ======================= q-point: ( 0.42 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( -0.000 2.329 13.624) 13.821 1.671 ( -0.000 4.810 12.728) 13.607 2.449 ( -0.000 0.370 11.368) 11.374 3.587 ( 0.000 -1.529 -8.372) 8.511 3.657 ( 0.000 0.938 -16.062) 16.089 3.719 ( -0.000 9.420 -8.385) 12.611 4.771 ( 0.000 -6.870 2.043) 7.168 4.894 ( -0.000 3.256 2.065) 3.855 5.764 ( 0.000 -7.975 6.687) 10.407 ======================= Grid point 208 (57/72) ======================= q-point: ( 0.50 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.794 ( 3.596 2.582 10.860) 11.728 1.894 ( -2.720 4.338 12.140) 13.176 2.535 ( -0.611 -1.405 3.842) 4.136 3.498 ( -1.473 0.524 -11.122) 11.232 3.509 ( -4.216 -0.776 -9.741) 10.643 3.769 ( 0.015 13.459 -5.516) 14.545 4.705 ( -1.531 -9.995 1.582) 10.235 4.934 ( 3.715 3.910 1.453) 5.586 5.717 ( 2.738 -9.244 5.757) 11.230 ======================= Grid point 209 (58/72) ======================= q-point: ( 0.58 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( 6.137 1.355 7.085) 9.471 2.084 ( 0.617 0.733 12.703) 12.739 2.526 ( -1.380 -1.041 -4.144) 4.490 3.405 ( -2.645 2.142 -9.762) 10.338 3.501 ( -9.557 -1.524 -4.727) 10.770 3.894 ( 0.125 15.814 -2.563) 16.021 4.609 ( -2.384 -12.810 0.755) 13.052 4.933 ( 7.231 4.634 0.894) 8.635 5.638 ( 3.085 -8.134 4.383) 9.741 ======================= Grid point 210 (59/72) ======================= q-point: (-0.33 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( 8.881 -0.549 3.117) 9.428 2.151 ( 7.079 -5.959 9.885) 13.540 2.485 ( -3.413 1.906 -6.701) 7.757 3.391 ( -4.375 2.999 -4.785) 7.144 3.579 ( -13.346 -1.321 -2.100) 13.574 4.055 ( 0.706 16.066 -1.099) 16.119 4.487 ( -3.626 -14.878 0.123) 15.314 4.903 ( 9.881 6.020 0.655) 11.589 5.569 ( 2.196 -5.438 2.521) 6.383 ======================= Grid point 211 (60/72) ======================= q-point: (-0.25 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 11.028 -2.228 0.000) 11.251 2.013 ( 10.027 -8.815 0.000) 13.350 2.493 ( -0.632 0.351 -0.000) 0.722 3.461 ( -5.683 3.705 -0.000) 6.784 3.720 ( -15.506 -1.175 -0.000) 15.551 4.217 ( 1.325 15.280 0.000) 15.338 4.366 ( -6.278 -15.693 -0.000) 16.902 4.863 ( 10.997 7.315 0.000) 13.208 5.516 ( 2.121 -2.451 -0.000) 3.241 ======================= Grid point 220 (61/72) ======================= q-point: ( 0.50 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( -0.000 3.218 8.716) 9.291 1.918 ( -0.000 4.201 8.229) 9.240 2.625 ( 0.000 -4.628 4.182) 6.238 3.342 ( 0.000 0.689 -10.356) 10.379 3.415 ( 0.000 -0.751 -6.048) 6.095 3.568 ( -0.000 11.475 -4.467) 12.314 4.809 ( 0.000 -6.838 1.216) 6.945 4.925 ( -0.000 3.058 0.732) 3.144 5.892 ( 0.000 -7.721 4.127) 8.755 ======================= Grid point 221 (62/72) ======================= q-point: ( 0.58 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.974 ( 5.337 2.872 4.298) 7.430 2.115 ( -6.250 5.644 5.958) 10.316 2.560 ( 3.227 -6.570 -0.621) 7.346 3.269 ( -1.941 1.083 -5.548) 5.977 3.383 ( -5.254 -0.829 -3.002) 6.108 3.693 ( -0.101 15.204 -1.440) 15.272 4.729 ( -1.041 -9.979 0.552) 10.048 4.949 ( 3.749 4.113 0.124) 5.567 5.813 ( 2.380 -9.376 2.281) 9.939 ======================= Grid point 222 (63/72) ======================= q-point: (-0.33 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( 7.168 1.243 0.000) 7.275 2.307 ( -7.049 6.019 -0.000) 9.269 2.401 ( 6.869 -7.871 -0.000) 10.447 3.288 ( -3.482 2.082 -0.000) 4.057 3.444 ( -10.014 -1.136 -0.000) 10.079 3.868 ( 0.240 16.248 0.000) 16.249 4.618 ( -1.941 -12.811 -0.000) 12.957 4.940 ( 7.343 5.323 0.000) 9.069 5.692 ( 2.608 -8.428 -0.000) 8.822 ======================= Grid point 235 (64/72) ======================= q-point: (-0.42 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( -0.000 3.744 0.000) 3.744 2.019 ( -0.000 4.098 0.000) 4.098 2.666 ( 0.000 -7.026 0.000) 7.026 3.217 ( -0.000 0.400 0.000) 0.400 3.339 ( 0.000 -0.327 0.000) 0.327 3.517 ( -0.000 13.084 0.000) 13.084 4.824 ( 0.000 -6.823 0.000) 6.823 4.932 ( -0.000 2.632 0.000) 2.632 5.942 ( 0.000 -7.574 0.000) 7.574 ======================= Grid point 362 (65/72) ======================= q-point: ( 0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( -0.000 1.386 13.934) 14.003 1.820 ( -0.000 7.766 11.501) 13.877 2.473 ( -0.000 1.502 5.002) 5.223 3.537 ( 0.000 -2.793 -7.235) 7.755 3.686 ( 0.000 1.520 -16.146) 16.217 4.007 ( -0.000 14.845 -7.379) 16.578 4.545 ( 0.000 -12.499 2.021) 12.661 4.955 ( -0.000 0.408 4.786) 4.803 5.564 ( 0.000 -7.147 5.345) 8.925 ======================= Grid point 363 (66/72) ======================= q-point: ( 0.58 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 3.295 0.664 11.735) 12.207 2.007 ( 3.927 5.846 10.339) 12.510 2.515 ( -3.529 -0.705 -1.469) 3.887 3.456 ( -4.650 -2.554 -5.837) 7.888 3.540 ( -1.760 1.821 -13.957) 14.185 4.121 ( 0.248 16.275 -4.036) 16.769 4.417 ( -1.302 -14.605 1.476) 14.737 4.994 ( 2.916 -0.309 5.162) 5.937 5.537 ( 1.720 -4.104 3.469) 5.642 ======================= Grid point 364 (67/72) ======================= q-point: (-0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 7.733 0.000 7.733) 10.936 2.081 ( 8.619 0.000 8.619) 12.189 2.519 ( -4.980 0.000 -4.980) 7.043 3.454 ( -5.450 0.000 -5.450) 7.708 3.458 ( -8.230 -0.000 -8.230) 11.639 4.257 ( -0.104 -0.000 -0.104) 0.146 4.284 ( -1.356 0.000 -1.356) 1.918 5.004 ( 4.624 0.000 4.624) 6.539 5.522 ( 2.459 -0.000 2.459) 3.478 ======================= Grid point 376 (68/72) ======================= q-point: ( 0.58 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( 0.000 1.916 10.265) 10.442 2.049 ( -0.000 6.827 7.843) 10.398 2.515 ( -0.000 -4.398 -0.683) 4.451 3.359 ( 0.000 0.325 -10.316) 10.321 3.395 ( 0.000 -0.519 -5.604) 5.628 3.898 ( 0.000 16.258 -2.465) 16.444 4.583 ( 0.000 -12.564 1.231) 12.624 5.018 ( 0.000 4.319 1.070) 4.449 5.675 ( 0.000 -9.669 3.839) 10.403 ======================= Grid point 377 (69/72) ======================= q-point: ( 0.67 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( 7.677 2.271 5.221) 9.558 2.226 ( -1.795 3.367 8.343) 9.174 2.426 ( -0.404 -4.211 -5.601) 7.019 3.294 ( -4.001 0.834 -5.822) 7.113 3.363 ( -3.908 -0.744 -2.483) 4.690 4.071 ( 0.438 16.896 -0.810) 16.921 4.441 ( -0.786 -14.758 0.547) 14.789 5.059 ( 3.479 4.210 1.011) 5.554 5.603 ( 0.741 -6.878 1.750) 7.136 ======================= Grid point 378 (70/72) ======================= q-point: (-0.25 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.985 ( 10.750 1.151 0.000) 10.811 2.219 ( 7.346 -7.801 -0.000) 10.716 2.422 ( -5.092 4.104 -0.000) 6.540 3.335 ( -5.733 1.902 -0.000) 6.040 3.412 ( -9.342 -1.454 -0.000) 9.454 4.248 ( 1.095 16.117 0.000) 16.154 4.279 ( -1.800 -16.198 -0.000) 16.297 5.054 ( 5.384 2.679 0.000) 6.013 5.553 ( 1.271 -1.232 0.000) 1.770 ======================= Grid point 389 (71/72) ======================= q-point: (-0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.113 ( -0.000 3.736 0.000) 3.736 2.147 ( -0.000 6.673 0.000) 6.673 2.492 ( 0.000 -7.789 0.000) 7.789 3.228 ( -0.000 0.471 0.000) 0.471 3.330 ( 0.000 -0.397 0.000) 0.397 3.873 ( -0.000 16.914 0.000) 16.914 4.598 ( 0.000 -12.571 0.000) 12.571 5.026 ( -0.000 5.230 0.000) 5.230 5.722 ( 0.000 -10.245 0.000) 10.245 ======================= Grid point 543 (72/72) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 Number of triplets: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.160 ( 0.000 -0.000 -0.000) 0.000 2.313 ( 0.000 -7.636 0.000) 7.636 2.313 ( -0.000 7.636 0.000) 7.636 3.234 ( -0.000 -0.000 0.000) 0.000 3.325 ( -0.000 0.000 0.000) 0.000 4.261 ( 0.000 -16.258 0.000) 16.258 4.261 ( -0.000 16.258 0.000) 16.258 5.114 ( 0.000 -0.000 0.000) 0.000 5.570 ( -0.000 0.000 0.000) 0.000 =================== 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 3/15552 10.0 652.277 652.277 652.277 0.000 0.000 -0.000 3/15552 20.0 267.293 267.293 267.293 0.000 0.000 -0.000 3/15552 30.0 95.420 95.420 95.420 0.000 0.000 -0.000 3/15552 40.0 47.169 47.169 47.169 0.000 0.000 -0.000 3/15552 50.0 29.608 29.608 29.608 0.000 0.000 -0.000 3/15552 60.0 21.384 21.384 21.384 0.000 0.000 -0.000 3/15552 70.0 16.793 16.793 16.793 0.000 0.000 -0.000 3/15552 80.0 13.895 13.895 13.895 0.000 0.000 -0.000 3/15552 90.0 11.901 11.901 11.901 0.000 0.000 -0.000 3/15552 100.0 10.440 10.440 10.440 0.000 0.000 -0.000 3/15552 110.0 9.319 9.319 9.319 0.000 0.000 -0.000 3/15552 120.0 8.429 8.429 8.429 0.000 0.000 -0.000 3/15552 130.0 7.703 7.703 7.703 0.000 -0.000 -0.000 3/15552 140.0 7.098 7.098 7.098 0.000 -0.000 -0.000 3/15552 150.0 6.585 6.585 6.585 0.000 -0.000 -0.000 3/15552 160.0 6.145 6.145 6.145 0.000 -0.000 -0.000 3/15552 170.0 5.761 5.761 5.761 0.000 -0.000 -0.000 3/15552 180.0 5.424 5.424 5.424 0.000 -0.000 -0.000 3/15552 190.0 5.126 5.126 5.126 0.000 -0.000 -0.000 3/15552 200.0 4.859 4.859 4.859 0.000 -0.000 -0.000 3/15552 210.0 4.620 4.620 4.620 0.000 -0.000 -0.000 3/15552 220.0 4.403 4.403 4.403 0.000 -0.000 -0.000 3/15552 230.0 4.206 4.206 4.206 0.000 -0.000 -0.000 3/15552 240.0 4.027 4.027 4.027 0.000 -0.000 -0.000 3/15552 250.0 3.862 3.862 3.862 0.000 -0.000 -0.000 3/15552 260.0 3.711 3.711 3.711 0.000 -0.000 -0.000 3/15552 270.0 3.571 3.571 3.571 0.000 -0.000 -0.000 3/15552 280.0 3.441 3.441 3.441 0.000 -0.000 -0.000 3/15552 290.0 3.321 3.321 3.321 0.000 -0.000 -0.000 3/15552 300.0 3.209 3.209 3.209 0.000 -0.000 -0.000 3/15552 310.0 3.104 3.104 3.104 0.000 -0.000 -0.000 3/15552 320.0 3.006 3.006 3.006 0.000 -0.000 -0.000 3/15552 330.0 2.914 2.914 2.914 0.000 -0.000 -0.000 3/15552 340.0 2.828 2.828 2.828 0.000 -0.000 -0.000 3/15552 350.0 2.746 2.746 2.746 0.000 -0.000 -0.000 3/15552 360.0 2.669 2.669 2.669 0.000 -0.000 -0.000 3/15552 370.0 2.597 2.597 2.597 0.000 -0.000 -0.000 3/15552 380.0 2.528 2.528 2.528 0.000 -0.000 -0.000 3/15552 390.0 2.463 2.463 2.463 0.000 -0.000 -0.000 3/15552 400.0 2.401 2.401 2.401 0.000 -0.000 -0.000 3/15552 410.0 2.342 2.342 2.342 0.000 -0.000 -0.000 3/15552 420.0 2.286 2.286 2.286 0.000 -0.000 -0.000 3/15552 430.0 2.233 2.233 2.233 0.000 -0.000 -0.000 3/15552 440.0 2.182 2.182 2.182 0.000 -0.000 -0.000 3/15552 450.0 2.133 2.133 2.133 0.000 -0.000 -0.000 3/15552 460.0 2.087 2.087 2.087 0.000 -0.000 -0.000 3/15552 470.0 2.042 2.042 2.042 0.000 -0.000 -0.000 3/15552 480.0 1.999 1.999 1.999 0.000 -0.000 -0.000 3/15552 490.0 1.959 1.959 1.959 0.000 -0.000 -0.000 3/15552 500.0 1.919 1.919 1.919 0.000 -0.000 -0.000 3/15552 510.0 1.882 1.882 1.882 0.000 -0.000 -0.000 3/15552 520.0 1.845 1.845 1.845 0.000 -0.000 -0.000 3/15552 530.0 1.811 1.811 1.811 0.000 -0.000 -0.000 3/15552 540.0 1.777 1.777 1.777 0.000 -0.000 -0.000 3/15552 550.0 1.745 1.745 1.745 0.000 -0.000 -0.000 3/15552 560.0 1.713 1.713 1.713 0.000 -0.000 -0.000 3/15552 570.0 1.683 1.683 1.683 0.000 -0.000 -0.000 3/15552 580.0 1.654 1.654 1.654 0.000 -0.000 -0.000 3/15552 590.0 1.626 1.626 1.626 0.000 -0.000 -0.000 3/15552 600.0 1.599 1.599 1.599 0.000 -0.000 -0.000 3/15552 610.0 1.573 1.573 1.573 0.000 -0.000 -0.000 3/15552 620.0 1.548 1.548 1.548 0.000 -0.000 -0.000 3/15552 630.0 1.523 1.523 1.523 0.000 -0.000 -0.000 3/15552 640.0 1.499 1.499 1.499 0.000 -0.000 -0.000 3/15552 650.0 1.476 1.476 1.476 0.000 -0.000 -0.000 3/15552 660.0 1.454 1.454 1.454 0.000 -0.000 -0.000 3/15552 670.0 1.432 1.432 1.432 0.000 -0.000 -0.000 3/15552 680.0 1.411 1.411 1.411 0.000 -0.000 -0.000 3/15552 690.0 1.391 1.391 1.391 0.000 -0.000 -0.000 3/15552 700.0 1.371 1.371 1.371 0.000 -0.000 -0.000 3/15552 710.0 1.351 1.351 1.351 0.000 -0.000 -0.000 3/15552 720.0 1.333 1.333 1.333 0.000 -0.000 -0.000 3/15552 730.0 1.314 1.314 1.314 0.000 -0.000 -0.000 3/15552 740.0 1.297 1.297 1.297 0.000 -0.000 -0.000 3/15552 750.0 1.279 1.279 1.279 0.000 -0.000 -0.000 3/15552 760.0 1.263 1.263 1.263 0.000 -0.000 -0.000 3/15552 770.0 1.246 1.246 1.246 0.000 -0.000 -0.000 3/15552 780.0 1.230 1.230 1.230 0.000 -0.000 -0.000 3/15552 790.0 1.215 1.215 1.215 0.000 -0.000 -0.000 3/15552 800.0 1.200 1.200 1.200 0.000 -0.000 -0.000 3/15552 810.0 1.185 1.185 1.185 0.000 -0.000 -0.000 3/15552 820.0 1.170 1.170 1.170 0.000 -0.000 -0.000 3/15552 830.0 1.156 1.156 1.156 0.000 -0.000 -0.000 3/15552 840.0 1.142 1.142 1.142 0.000 -0.000 -0.000 3/15552 850.0 1.129 1.129 1.129 0.000 -0.000 -0.000 3/15552 860.0 1.116 1.116 1.116 0.000 -0.000 -0.000 3/15552 870.0 1.103 1.103 1.103 0.000 -0.000 -0.000 3/15552 880.0 1.091 1.091 1.091 0.000 -0.000 -0.000 3/15552 890.0 1.078 1.078 1.078 0.000 -0.000 -0.000 3/15552 900.0 1.066 1.066 1.066 0.000 -0.000 -0.000 3/15552 910.0 1.055 1.055 1.055 0.000 -0.000 -0.000 3/15552 920.0 1.043 1.043 1.043 0.000 -0.000 -0.000 3/15552 930.0 1.032 1.032 1.032 0.000 -0.000 -0.000 3/15552 940.0 1.021 1.021 1.021 0.000 -0.000 -0.000 3/15552 950.0 1.010 1.010 1.010 0.000 -0.000 -0.000 3/15552 960.0 1.000 1.000 1.000 0.000 -0.000 -0.000 3/15552 970.0 0.990 0.990 0.990 0.000 -0.000 -0.000 3/15552 980.0 0.979 0.979 0.979 0.000 -0.000 -0.000 3/15552 990.0 0.970 0.970 0.970 0.000 -0.000 -0.000 3/15552 1000.0 0.960 0.960 0.960 0.000 -0.000 -0.000 3/15552 Thermal conductivity related properties were written into "kappa-m121212.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:14:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|