----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:05:04]------------------------- 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 4.077910425000000 4.077910425000000 b 4.077910425000000 0.000000000000000 4.077910425000000 c 4.077910425000000 4.077910425000000 0.000000000000000 Atomic positions (fractional): *1 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 2 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 *3 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 *4 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.155820850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.155820850000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.155820850000000 Atomic positions (fractional): *1 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 1 2 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 2 3 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 1 4 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 2 5 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 1 6 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 2 7 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 1 8 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 2 *9 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 3 10 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 3 11 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 3 12 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 3 *13 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 4 14 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 4 15 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 4 16 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.311641699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.311641699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.311641699999999 Atomic positions (fractional): *1 Ba 0.12500000000000 0.12500000000000 0.37500000000000 137.327 > 1 2 Ba 0.62500000000000 0.12500000000000 0.37500000000000 137.327 > 1 3 Ba 0.12500000000000 0.62500000000000 0.37500000000000 137.327 > 1 4 Ba 0.62500000000000 0.62500000000000 0.37500000000000 137.327 > 1 5 Ba 0.12500000000000 0.12500000000000 0.87500000000000 137.327 > 1 6 Ba 0.62500000000000 0.12500000000000 0.87500000000000 137.327 > 1 7 Ba 0.12500000000000 0.62500000000000 0.87500000000000 137.327 > 1 8 Ba 0.62500000000000 0.62500000000000 0.87500000000000 137.327 > 1 9 Ba 0.12500000000000 0.37500000000000 0.37500000000000 137.327 > 2 10 Ba 0.62500000000000 0.37500000000000 0.37500000000000 137.327 > 2 11 Ba 0.12500000000000 0.87500000000000 0.37500000000000 137.327 > 2 12 Ba 0.62500000000000 0.87500000000000 0.37500000000000 137.327 > 2 13 Ba 0.12500000000000 0.37500000000000 0.87500000000000 137.327 > 2 14 Ba 0.62500000000000 0.37500000000000 0.87500000000000 137.327 > 2 15 Ba 0.12500000000000 0.87500000000000 0.87500000000000 137.327 > 2 16 Ba 0.62500000000000 0.87500000000000 0.87500000000000 137.327 > 2 17 Ba 0.12500000000000 0.37500000000000 0.12500000000000 137.327 > 1 18 Ba 0.62500000000000 0.37500000000000 0.12500000000000 137.327 > 1 19 Ba 0.12500000000000 0.87500000000000 0.12500000000000 137.327 > 1 20 Ba 0.62500000000000 0.87500000000000 0.12500000000000 137.327 > 1 21 Ba 0.12500000000000 0.37500000000000 0.62500000000000 137.327 > 1 22 Ba 0.62500000000000 0.37500000000000 0.62500000000000 137.327 > 1 23 Ba 0.12500000000000 0.87500000000000 0.62500000000000 137.327 > 1 24 Ba 0.62500000000000 0.87500000000000 0.62500000000000 137.327 > 1 25 Ba 0.12500000000000 0.12500000000000 0.12500000000000 137.327 > 2 26 Ba 0.62500000000000 0.12500000000000 0.12500000000000 137.327 > 2 27 Ba 0.12500000000000 0.62500000000000 0.12500000000000 137.327 > 2 28 Ba 0.62500000000000 0.62500000000000 0.12500000000000 137.327 > 2 29 Ba 0.12500000000000 0.12500000000000 0.62500000000000 137.327 > 2 30 Ba 0.62500000000000 0.12500000000000 0.62500000000000 137.327 > 2 31 Ba 0.12500000000000 0.62500000000000 0.62500000000000 137.327 > 2 32 Ba 0.62500000000000 0.62500000000000 0.62500000000000 137.327 > 2 33 Ba 0.37500000000000 0.12500000000000 0.12500000000000 137.327 > 1 34 Ba 0.87500000000000 0.12500000000000 0.12500000000000 137.327 > 1 35 Ba 0.37500000000000 0.62500000000000 0.12500000000000 137.327 > 1 36 Ba 0.87500000000000 0.62500000000000 0.12500000000000 137.327 > 1 37 Ba 0.37500000000000 0.12500000000000 0.62500000000000 137.327 > 1 38 Ba 0.87500000000000 0.12500000000000 0.62500000000000 137.327 > 1 39 Ba 0.37500000000000 0.62500000000000 0.62500000000000 137.327 > 1 40 Ba 0.87500000000000 0.62500000000000 0.62500000000000 137.327 > 1 41 Ba 0.37500000000000 0.37500000000000 0.12500000000000 137.327 > 2 42 Ba 0.87500000000000 0.37500000000000 0.12500000000000 137.327 > 2 43 Ba 0.37500000000000 0.87500000000000 0.12500000000000 137.327 > 2 44 Ba 0.87500000000000 0.87500000000000 0.12500000000000 137.327 > 2 45 Ba 0.37500000000000 0.37500000000000 0.62500000000000 137.327 > 2 46 Ba 0.87500000000000 0.37500000000000 0.62500000000000 137.327 > 2 47 Ba 0.37500000000000 0.87500000000000 0.62500000000000 137.327 > 2 48 Ba 0.87500000000000 0.87500000000000 0.62500000000000 137.327 > 2 49 Ba 0.37500000000000 0.37500000000000 0.37500000000000 137.327 > 1 50 Ba 0.87500000000000 0.37500000000000 0.37500000000000 137.327 > 1 51 Ba 0.37500000000000 0.87500000000000 0.37500000000000 137.327 > 1 52 Ba 0.87500000000000 0.87500000000000 0.37500000000000 137.327 > 1 53 Ba 0.37500000000000 0.37500000000000 0.87500000000000 137.327 > 1 54 Ba 0.87500000000000 0.37500000000000 0.87500000000000 137.327 > 1 55 Ba 0.37500000000000 0.87500000000000 0.87500000000000 137.327 > 1 56 Ba 0.87500000000000 0.87500000000000 0.87500000000000 137.327 > 1 57 Ba 0.37500000000000 0.12500000000000 0.37500000000000 137.327 > 2 58 Ba 0.87500000000000 0.12500000000000 0.37500000000000 137.327 > 2 59 Ba 0.37500000000000 0.62500000000000 0.37500000000000 137.327 > 2 60 Ba 0.87500000000000 0.62500000000000 0.37500000000000 137.327 > 2 61 Ba 0.37500000000000 0.12500000000000 0.87500000000000 137.327 > 2 62 Ba 0.87500000000000 0.12500000000000 0.87500000000000 137.327 > 2 63 Ba 0.37500000000000 0.62500000000000 0.87500000000000 137.327 > 2 64 Ba 0.87500000000000 0.62500000000000 0.87500000000000 137.327 > 2 *65 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 3 66 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 3 67 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 3 68 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 3 69 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 3 70 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 3 71 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 3 72 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 3 73 Sb 0.00000000000000 0.25000000000000 0.25000000000000 121.760 > 3 74 Sb 0.50000000000000 0.25000000000000 0.25000000000000 121.760 > 3 75 Sb 0.00000000000000 0.75000000000000 0.25000000000000 121.760 > 3 76 Sb 0.50000000000000 0.75000000000000 0.25000000000000 121.760 > 3 77 Sb 0.00000000000000 0.25000000000000 0.75000000000000 121.760 > 3 78 Sb 0.50000000000000 0.25000000000000 0.75000000000000 121.760 > 3 79 Sb 0.00000000000000 0.75000000000000 0.75000000000000 121.760 > 3 80 Sb 0.50000000000000 0.75000000000000 0.75000000000000 121.760 > 3 81 Sb 0.25000000000000 0.00000000000000 0.25000000000000 121.760 > 3 82 Sb 0.75000000000000 0.00000000000000 0.25000000000000 121.760 > 3 83 Sb 0.25000000000000 0.50000000000000 0.25000000000000 121.760 > 3 84 Sb 0.75000000000000 0.50000000000000 0.25000000000000 121.760 > 3 85 Sb 0.25000000000000 0.00000000000000 0.75000000000000 121.760 > 3 86 Sb 0.75000000000000 0.00000000000000 0.75000000000000 121.760 > 3 87 Sb 0.25000000000000 0.50000000000000 0.75000000000000 121.760 > 3 88 Sb 0.75000000000000 0.50000000000000 0.75000000000000 121.760 > 3 89 Sb 0.25000000000000 0.25000000000000 0.00000000000000 121.760 > 3 90 Sb 0.75000000000000 0.25000000000000 0.00000000000000 121.760 > 3 91 Sb 0.25000000000000 0.75000000000000 0.00000000000000 121.760 > 3 92 Sb 0.75000000000000 0.75000000000000 0.00000000000000 121.760 > 3 93 Sb 0.25000000000000 0.25000000000000 0.50000000000000 121.760 > 3 94 Sb 0.75000000000000 0.25000000000000 0.50000000000000 121.760 > 3 95 Sb 0.25000000000000 0.75000000000000 0.50000000000000 121.760 > 3 96 Sb 0.75000000000000 0.75000000000000 0.50000000000000 121.760 > 3 *97 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 4 98 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 4 99 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 4 100 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 4 101 Au 0.25000000000000 0.00000000000000 0.50000000000000 196.967 > 4 102 Au 0.75000000000000 0.00000000000000 0.50000000000000 196.967 > 4 103 Au 0.25000000000000 0.50000000000000 0.50000000000000 196.967 > 4 104 Au 0.75000000000000 0.50000000000000 0.50000000000000 196.967 > 4 105 Au 0.25000000000000 0.25000000000000 0.25000000000000 196.967 > 4 106 Au 0.75000000000000 0.25000000000000 0.25000000000000 196.967 > 4 107 Au 0.25000000000000 0.75000000000000 0.25000000000000 196.967 > 4 108 Au 0.75000000000000 0.75000000000000 0.25000000000000 196.967 > 4 109 Au 0.25000000000000 0.25000000000000 0.75000000000000 196.967 > 4 110 Au 0.75000000000000 0.25000000000000 0.75000000000000 196.967 > 4 111 Au 0.25000000000000 0.75000000000000 0.75000000000000 196.967 > 4 112 Au 0.75000000000000 0.75000000000000 0.75000000000000 196.967 > 4 113 Au 0.00000000000000 0.00000000000000 0.25000000000000 196.967 > 4 114 Au 0.50000000000000 0.00000000000000 0.25000000000000 196.967 > 4 115 Au 0.00000000000000 0.50000000000000 0.25000000000000 196.967 > 4 116 Au 0.50000000000000 0.50000000000000 0.25000000000000 196.967 > 4 117 Au 0.00000000000000 0.00000000000000 0.75000000000000 196.967 > 4 118 Au 0.50000000000000 0.00000000000000 0.75000000000000 196.967 > 4 119 Au 0.00000000000000 0.50000000000000 0.75000000000000 196.967 > 4 120 Au 0.50000000000000 0.50000000000000 0.75000000000000 196.967 > 4 121 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 4 122 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 4 123 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 4 124 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 4 125 Au 0.00000000000000 0.25000000000000 0.50000000000000 196.967 > 4 126 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 4 127 Au 0.00000000000000 0.75000000000000 0.50000000000000 196.967 > 4 128 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 18.9290846 0.0000000 0.0000000 0.0000000 18.9290846 0.0000000 0.0000000 0.0000000 18.9290846 -------------------------- Born effective charges -------------------------- 1 Ba 2.6708297 0.0000000 0.0000000 0.0000000 2.6708297 0.0000000 0.0000000 0.0000000 2.6708297 2 Ba 2.6708297 0.0000000 0.0000000 0.0000000 2.6708297 0.0000000 0.0000000 0.0000000 2.6708297 3 Sb -4.3982018 0.0000000 0.0000000 0.0000000 -4.3982018 0.0000000 0.0000000 0.0000000 -4.3982018 4 Au -0.9434575 0.0000000 0.0000000 0.0000000 -0.9434575 0.0000000 0.0000000 0.0000000 -0.9434575 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 3072/3072 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 89 Number of blocks in projector: 89 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: 59 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 30 Use standard eigh solver. Tree of FC basis block matrices: - (89, 86), data: False |-- (30, 30), data: True |-- (59, 56), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.032 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.036 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 3072/3072 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 89 Number of blocks in projector: 89 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: 59 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 30 Use standard eigh solver. Tree of FC basis block matrices: - (89, 86), data: False |-- (30, 30), data: True |-- (59, 56), 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 2026-01-09 04:05:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:05:09]------------------------- 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: 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 4.077910425000000 4.077910425000000 b 4.077910425000000 0.000000000000000 4.077910425000000 c 4.077910425000000 4.077910425000000 0.000000000000000 Atomic positions (fractional): 1 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 2 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 3 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 4 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.311641699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.311641699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.311641699999999 Atomic positions (fractional): 1 Ba 0.12500000000000 0.12500000000000 0.37500000000000 137.327 > 1 2 Ba 0.62500000000000 0.12500000000000 0.37500000000000 137.327 > 1 3 Ba 0.12500000000000 0.62500000000000 0.37500000000000 137.327 > 1 4 Ba 0.62500000000000 0.62500000000000 0.37500000000000 137.327 > 1 5 Ba 0.12500000000000 0.12500000000000 0.87500000000000 137.327 > 1 6 Ba 0.62500000000000 0.12500000000000 0.87500000000000 137.327 > 1 7 Ba 0.12500000000000 0.62500000000000 0.87500000000000 137.327 > 1 8 Ba 0.62500000000000 0.62500000000000 0.87500000000000 137.327 > 1 9 Ba 0.12500000000000 0.37500000000000 0.37500000000000 137.327 > 9 10 Ba 0.62500000000000 0.37500000000000 0.37500000000000 137.327 > 9 11 Ba 0.12500000000000 0.87500000000000 0.37500000000000 137.327 > 9 12 Ba 0.62500000000000 0.87500000000000 0.37500000000000 137.327 > 9 13 Ba 0.12500000000000 0.37500000000000 0.87500000000000 137.327 > 9 14 Ba 0.62500000000000 0.37500000000000 0.87500000000000 137.327 > 9 15 Ba 0.12500000000000 0.87500000000000 0.87500000000000 137.327 > 9 16 Ba 0.62500000000000 0.87500000000000 0.87500000000000 137.327 > 9 17 Ba 0.12500000000000 0.37500000000000 0.12500000000000 137.327 > 1 18 Ba 0.62500000000000 0.37500000000000 0.12500000000000 137.327 > 1 19 Ba 0.12500000000000 0.87500000000000 0.12500000000000 137.327 > 1 20 Ba 0.62500000000000 0.87500000000000 0.12500000000000 137.327 > 1 21 Ba 0.12500000000000 0.37500000000000 0.62500000000000 137.327 > 1 22 Ba 0.62500000000000 0.37500000000000 0.62500000000000 137.327 > 1 23 Ba 0.12500000000000 0.87500000000000 0.62500000000000 137.327 > 1 24 Ba 0.62500000000000 0.87500000000000 0.62500000000000 137.327 > 1 25 Ba 0.12500000000000 0.12500000000000 0.12500000000000 137.327 > 9 26 Ba 0.62500000000000 0.12500000000000 0.12500000000000 137.327 > 9 27 Ba 0.12500000000000 0.62500000000000 0.12500000000000 137.327 > 9 28 Ba 0.62500000000000 0.62500000000000 0.12500000000000 137.327 > 9 29 Ba 0.12500000000000 0.12500000000000 0.62500000000000 137.327 > 9 30 Ba 0.62500000000000 0.12500000000000 0.62500000000000 137.327 > 9 31 Ba 0.12500000000000 0.62500000000000 0.62500000000000 137.327 > 9 32 Ba 0.62500000000000 0.62500000000000 0.62500000000000 137.327 > 9 33 Ba 0.37500000000000 0.12500000000000 0.12500000000000 137.327 > 1 34 Ba 0.87500000000000 0.12500000000000 0.12500000000000 137.327 > 1 35 Ba 0.37500000000000 0.62500000000000 0.12500000000000 137.327 > 1 36 Ba 0.87500000000000 0.62500000000000 0.12500000000000 137.327 > 1 37 Ba 0.37500000000000 0.12500000000000 0.62500000000000 137.327 > 1 38 Ba 0.87500000000000 0.12500000000000 0.62500000000000 137.327 > 1 39 Ba 0.37500000000000 0.62500000000000 0.62500000000000 137.327 > 1 40 Ba 0.87500000000000 0.62500000000000 0.62500000000000 137.327 > 1 41 Ba 0.37500000000000 0.37500000000000 0.12500000000000 137.327 > 9 42 Ba 0.87500000000000 0.37500000000000 0.12500000000000 137.327 > 9 43 Ba 0.37500000000000 0.87500000000000 0.12500000000000 137.327 > 9 44 Ba 0.87500000000000 0.87500000000000 0.12500000000000 137.327 > 9 45 Ba 0.37500000000000 0.37500000000000 0.62500000000000 137.327 > 9 46 Ba 0.87500000000000 0.37500000000000 0.62500000000000 137.327 > 9 47 Ba 0.37500000000000 0.87500000000000 0.62500000000000 137.327 > 9 48 Ba 0.87500000000000 0.87500000000000 0.62500000000000 137.327 > 9 49 Ba 0.37500000000000 0.37500000000000 0.37500000000000 137.327 > 1 50 Ba 0.87500000000000 0.37500000000000 0.37500000000000 137.327 > 1 51 Ba 0.37500000000000 0.87500000000000 0.37500000000000 137.327 > 1 52 Ba 0.87500000000000 0.87500000000000 0.37500000000000 137.327 > 1 53 Ba 0.37500000000000 0.37500000000000 0.87500000000000 137.327 > 1 54 Ba 0.87500000000000 0.37500000000000 0.87500000000000 137.327 > 1 55 Ba 0.37500000000000 0.87500000000000 0.87500000000000 137.327 > 1 56 Ba 0.87500000000000 0.87500000000000 0.87500000000000 137.327 > 1 57 Ba 0.37500000000000 0.12500000000000 0.37500000000000 137.327 > 9 58 Ba 0.87500000000000 0.12500000000000 0.37500000000000 137.327 > 9 59 Ba 0.37500000000000 0.62500000000000 0.37500000000000 137.327 > 9 60 Ba 0.87500000000000 0.62500000000000 0.37500000000000 137.327 > 9 61 Ba 0.37500000000000 0.12500000000000 0.87500000000000 137.327 > 9 62 Ba 0.87500000000000 0.12500000000000 0.87500000000000 137.327 > 9 63 Ba 0.37500000000000 0.62500000000000 0.87500000000000 137.327 > 9 64 Ba 0.87500000000000 0.62500000000000 0.87500000000000 137.327 > 9 65 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 65 66 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 65 67 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 65 68 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 65 69 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 65 70 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 65 71 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 65 72 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 65 73 Sb 0.00000000000000 0.25000000000000 0.25000000000000 121.760 > 65 74 Sb 0.50000000000000 0.25000000000000 0.25000000000000 121.760 > 65 75 Sb 0.00000000000000 0.75000000000000 0.25000000000000 121.760 > 65 76 Sb 0.50000000000000 0.75000000000000 0.25000000000000 121.760 > 65 77 Sb 0.00000000000000 0.25000000000000 0.75000000000000 121.760 > 65 78 Sb 0.50000000000000 0.25000000000000 0.75000000000000 121.760 > 65 79 Sb 0.00000000000000 0.75000000000000 0.75000000000000 121.760 > 65 80 Sb 0.50000000000000 0.75000000000000 0.75000000000000 121.760 > 65 81 Sb 0.25000000000000 0.00000000000000 0.25000000000000 121.760 > 65 82 Sb 0.75000000000000 0.00000000000000 0.25000000000000 121.760 > 65 83 Sb 0.25000000000000 0.50000000000000 0.25000000000000 121.760 > 65 84 Sb 0.75000000000000 0.50000000000000 0.25000000000000 121.760 > 65 85 Sb 0.25000000000000 0.00000000000000 0.75000000000000 121.760 > 65 86 Sb 0.75000000000000 0.00000000000000 0.75000000000000 121.760 > 65 87 Sb 0.25000000000000 0.50000000000000 0.75000000000000 121.760 > 65 88 Sb 0.75000000000000 0.50000000000000 0.75000000000000 121.760 > 65 89 Sb 0.25000000000000 0.25000000000000 0.00000000000000 121.760 > 65 90 Sb 0.75000000000000 0.25000000000000 0.00000000000000 121.760 > 65 91 Sb 0.25000000000000 0.75000000000000 0.00000000000000 121.760 > 65 92 Sb 0.75000000000000 0.75000000000000 0.00000000000000 121.760 > 65 93 Sb 0.25000000000000 0.25000000000000 0.50000000000000 121.760 > 65 94 Sb 0.75000000000000 0.25000000000000 0.50000000000000 121.760 > 65 95 Sb 0.25000000000000 0.75000000000000 0.50000000000000 121.760 > 65 96 Sb 0.75000000000000 0.75000000000000 0.50000000000000 121.760 > 65 97 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 97 98 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 97 99 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 97 100 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 97 101 Au 0.25000000000000 0.00000000000000 0.50000000000000 196.967 > 97 102 Au 0.75000000000000 0.00000000000000 0.50000000000000 196.967 > 97 103 Au 0.25000000000000 0.50000000000000 0.50000000000000 196.967 > 97 104 Au 0.75000000000000 0.50000000000000 0.50000000000000 196.967 > 97 105 Au 0.25000000000000 0.25000000000000 0.25000000000000 196.967 > 97 106 Au 0.75000000000000 0.25000000000000 0.25000000000000 196.967 > 97 107 Au 0.25000000000000 0.75000000000000 0.25000000000000 196.967 > 97 108 Au 0.75000000000000 0.75000000000000 0.25000000000000 196.967 > 97 109 Au 0.25000000000000 0.25000000000000 0.75000000000000 196.967 > 97 110 Au 0.75000000000000 0.25000000000000 0.75000000000000 196.967 > 97 111 Au 0.25000000000000 0.75000000000000 0.75000000000000 196.967 > 97 112 Au 0.75000000000000 0.75000000000000 0.75000000000000 196.967 > 97 113 Au 0.00000000000000 0.00000000000000 0.25000000000000 196.967 > 97 114 Au 0.50000000000000 0.00000000000000 0.25000000000000 196.967 > 97 115 Au 0.00000000000000 0.50000000000000 0.25000000000000 196.967 > 97 116 Au 0.50000000000000 0.50000000000000 0.25000000000000 196.967 > 97 117 Au 0.00000000000000 0.00000000000000 0.75000000000000 196.967 > 97 118 Au 0.50000000000000 0.00000000000000 0.75000000000000 196.967 > 97 119 Au 0.00000000000000 0.50000000000000 0.75000000000000 196.967 > 97 120 Au 0.50000000000000 0.50000000000000 0.75000000000000 196.967 > 97 121 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 97 122 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 97 123 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 97 124 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 97 125 Au 0.00000000000000 0.25000000000000 0.50000000000000 196.967 > 97 126 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 97 127 Au 0.00000000000000 0.75000000000000 0.50000000000000 196.967 > 97 128 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 18.9290846 0.0000000 0.0000000 0.0000000 18.9290846 0.0000000 0.0000000 0.0000000 18.9290846 -------------------------- Born effective charges -------------------------- 1 Ba 2.6708297 0.0000000 0.0000000 0.0000000 2.6708297 0.0000000 0.0000000 0.0000000 2.6708297 2 Ba 2.6708297 0.0000000 0.0000000 0.0000000 2.6708297 0.0000000 0.0000000 0.0000000 2.6708297 3 Sb -4.3982018 0.0000000 0.0000000 0.0000000 -4.3982018 0.0000000 0.0000000 0.0000000 -4.3982018 4 Au -0.9434575 0.0000000 0.0000000 0.0000000 -0.9434575 0.0000000 0.0000000 0.0000000 -0.9434575 ---------------------------------------------------------------------------- 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] Computing fc3[ 97, 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 (xzy) 0.00000000 (xzy) 0.00000000 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) 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 2026-01-09 04:05:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:05:12]------------------------- 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 4.077910425000000 4.077910425000000 b 4.077910425000000 0.000000000000000 4.077910425000000 c 4.077910425000000 4.077910425000000 0.000000000000000 Atomic positions (fractional): 1 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 2 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 3 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 4 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.311641699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.311641699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.311641699999999 Atomic positions (fractional): 1 Ba 0.12500000000000 0.12500000000000 0.37500000000000 137.327 > 1 2 Ba 0.62500000000000 0.12500000000000 0.37500000000000 137.327 > 1 3 Ba 0.12500000000000 0.62500000000000 0.37500000000000 137.327 > 1 4 Ba 0.62500000000000 0.62500000000000 0.37500000000000 137.327 > 1 5 Ba 0.12500000000000 0.12500000000000 0.87500000000000 137.327 > 1 6 Ba 0.62500000000000 0.12500000000000 0.87500000000000 137.327 > 1 7 Ba 0.12500000000000 0.62500000000000 0.87500000000000 137.327 > 1 8 Ba 0.62500000000000 0.62500000000000 0.87500000000000 137.327 > 1 9 Ba 0.12500000000000 0.37500000000000 0.37500000000000 137.327 > 9 10 Ba 0.62500000000000 0.37500000000000 0.37500000000000 137.327 > 9 11 Ba 0.12500000000000 0.87500000000000 0.37500000000000 137.327 > 9 12 Ba 0.62500000000000 0.87500000000000 0.37500000000000 137.327 > 9 13 Ba 0.12500000000000 0.37500000000000 0.87500000000000 137.327 > 9 14 Ba 0.62500000000000 0.37500000000000 0.87500000000000 137.327 > 9 15 Ba 0.12500000000000 0.87500000000000 0.87500000000000 137.327 > 9 16 Ba 0.62500000000000 0.87500000000000 0.87500000000000 137.327 > 9 17 Ba 0.12500000000000 0.37500000000000 0.12500000000000 137.327 > 1 18 Ba 0.62500000000000 0.37500000000000 0.12500000000000 137.327 > 1 19 Ba 0.12500000000000 0.87500000000000 0.12500000000000 137.327 > 1 20 Ba 0.62500000000000 0.87500000000000 0.12500000000000 137.327 > 1 21 Ba 0.12500000000000 0.37500000000000 0.62500000000000 137.327 > 1 22 Ba 0.62500000000000 0.37500000000000 0.62500000000000 137.327 > 1 23 Ba 0.12500000000000 0.87500000000000 0.62500000000000 137.327 > 1 24 Ba 0.62500000000000 0.87500000000000 0.62500000000000 137.327 > 1 25 Ba 0.12500000000000 0.12500000000000 0.12500000000000 137.327 > 9 26 Ba 0.62500000000000 0.12500000000000 0.12500000000000 137.327 > 9 27 Ba 0.12500000000000 0.62500000000000 0.12500000000000 137.327 > 9 28 Ba 0.62500000000000 0.62500000000000 0.12500000000000 137.327 > 9 29 Ba 0.12500000000000 0.12500000000000 0.62500000000000 137.327 > 9 30 Ba 0.62500000000000 0.12500000000000 0.62500000000000 137.327 > 9 31 Ba 0.12500000000000 0.62500000000000 0.62500000000000 137.327 > 9 32 Ba 0.62500000000000 0.62500000000000 0.62500000000000 137.327 > 9 33 Ba 0.37500000000000 0.12500000000000 0.12500000000000 137.327 > 1 34 Ba 0.87500000000000 0.12500000000000 0.12500000000000 137.327 > 1 35 Ba 0.37500000000000 0.62500000000000 0.12500000000000 137.327 > 1 36 Ba 0.87500000000000 0.62500000000000 0.12500000000000 137.327 > 1 37 Ba 0.37500000000000 0.12500000000000 0.62500000000000 137.327 > 1 38 Ba 0.87500000000000 0.12500000000000 0.62500000000000 137.327 > 1 39 Ba 0.37500000000000 0.62500000000000 0.62500000000000 137.327 > 1 40 Ba 0.87500000000000 0.62500000000000 0.62500000000000 137.327 > 1 41 Ba 0.37500000000000 0.37500000000000 0.12500000000000 137.327 > 9 42 Ba 0.87500000000000 0.37500000000000 0.12500000000000 137.327 > 9 43 Ba 0.37500000000000 0.87500000000000 0.12500000000000 137.327 > 9 44 Ba 0.87500000000000 0.87500000000000 0.12500000000000 137.327 > 9 45 Ba 0.37500000000000 0.37500000000000 0.62500000000000 137.327 > 9 46 Ba 0.87500000000000 0.37500000000000 0.62500000000000 137.327 > 9 47 Ba 0.37500000000000 0.87500000000000 0.62500000000000 137.327 > 9 48 Ba 0.87500000000000 0.87500000000000 0.62500000000000 137.327 > 9 49 Ba 0.37500000000000 0.37500000000000 0.37500000000000 137.327 > 1 50 Ba 0.87500000000000 0.37500000000000 0.37500000000000 137.327 > 1 51 Ba 0.37500000000000 0.87500000000000 0.37500000000000 137.327 > 1 52 Ba 0.87500000000000 0.87500000000000 0.37500000000000 137.327 > 1 53 Ba 0.37500000000000 0.37500000000000 0.87500000000000 137.327 > 1 54 Ba 0.87500000000000 0.37500000000000 0.87500000000000 137.327 > 1 55 Ba 0.37500000000000 0.87500000000000 0.87500000000000 137.327 > 1 56 Ba 0.87500000000000 0.87500000000000 0.87500000000000 137.327 > 1 57 Ba 0.37500000000000 0.12500000000000 0.37500000000000 137.327 > 9 58 Ba 0.87500000000000 0.12500000000000 0.37500000000000 137.327 > 9 59 Ba 0.37500000000000 0.62500000000000 0.37500000000000 137.327 > 9 60 Ba 0.87500000000000 0.62500000000000 0.37500000000000 137.327 > 9 61 Ba 0.37500000000000 0.12500000000000 0.87500000000000 137.327 > 9 62 Ba 0.87500000000000 0.12500000000000 0.87500000000000 137.327 > 9 63 Ba 0.37500000000000 0.62500000000000 0.87500000000000 137.327 > 9 64 Ba 0.87500000000000 0.62500000000000 0.87500000000000 137.327 > 9 65 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 65 66 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 65 67 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 65 68 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 65 69 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 65 70 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 65 71 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 65 72 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 65 73 Sb 0.00000000000000 0.25000000000000 0.25000000000000 121.760 > 65 74 Sb 0.50000000000000 0.25000000000000 0.25000000000000 121.760 > 65 75 Sb 0.00000000000000 0.75000000000000 0.25000000000000 121.760 > 65 76 Sb 0.50000000000000 0.75000000000000 0.25000000000000 121.760 > 65 77 Sb 0.00000000000000 0.25000000000000 0.75000000000000 121.760 > 65 78 Sb 0.50000000000000 0.25000000000000 0.75000000000000 121.760 > 65 79 Sb 0.00000000000000 0.75000000000000 0.75000000000000 121.760 > 65 80 Sb 0.50000000000000 0.75000000000000 0.75000000000000 121.760 > 65 81 Sb 0.25000000000000 0.00000000000000 0.25000000000000 121.760 > 65 82 Sb 0.75000000000000 0.00000000000000 0.25000000000000 121.760 > 65 83 Sb 0.25000000000000 0.50000000000000 0.25000000000000 121.760 > 65 84 Sb 0.75000000000000 0.50000000000000 0.25000000000000 121.760 > 65 85 Sb 0.25000000000000 0.00000000000000 0.75000000000000 121.760 > 65 86 Sb 0.75000000000000 0.00000000000000 0.75000000000000 121.760 > 65 87 Sb 0.25000000000000 0.50000000000000 0.75000000000000 121.760 > 65 88 Sb 0.75000000000000 0.50000000000000 0.75000000000000 121.760 > 65 89 Sb 0.25000000000000 0.25000000000000 0.00000000000000 121.760 > 65 90 Sb 0.75000000000000 0.25000000000000 0.00000000000000 121.760 > 65 91 Sb 0.25000000000000 0.75000000000000 0.00000000000000 121.760 > 65 92 Sb 0.75000000000000 0.75000000000000 0.00000000000000 121.760 > 65 93 Sb 0.25000000000000 0.25000000000000 0.50000000000000 121.760 > 65 94 Sb 0.75000000000000 0.25000000000000 0.50000000000000 121.760 > 65 95 Sb 0.25000000000000 0.75000000000000 0.50000000000000 121.760 > 65 96 Sb 0.75000000000000 0.75000000000000 0.50000000000000 121.760 > 65 97 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 97 98 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 97 99 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 97 100 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 97 101 Au 0.25000000000000 0.00000000000000 0.50000000000000 196.967 > 97 102 Au 0.75000000000000 0.00000000000000 0.50000000000000 196.967 > 97 103 Au 0.25000000000000 0.50000000000000 0.50000000000000 196.967 > 97 104 Au 0.75000000000000 0.50000000000000 0.50000000000000 196.967 > 97 105 Au 0.25000000000000 0.25000000000000 0.25000000000000 196.967 > 97 106 Au 0.75000000000000 0.25000000000000 0.25000000000000 196.967 > 97 107 Au 0.25000000000000 0.75000000000000 0.25000000000000 196.967 > 97 108 Au 0.75000000000000 0.75000000000000 0.25000000000000 196.967 > 97 109 Au 0.25000000000000 0.25000000000000 0.75000000000000 196.967 > 97 110 Au 0.75000000000000 0.25000000000000 0.75000000000000 196.967 > 97 111 Au 0.25000000000000 0.75000000000000 0.75000000000000 196.967 > 97 112 Au 0.75000000000000 0.75000000000000 0.75000000000000 196.967 > 97 113 Au 0.00000000000000 0.00000000000000 0.25000000000000 196.967 > 97 114 Au 0.50000000000000 0.00000000000000 0.25000000000000 196.967 > 97 115 Au 0.00000000000000 0.50000000000000 0.25000000000000 196.967 > 97 116 Au 0.50000000000000 0.50000000000000 0.25000000000000 196.967 > 97 117 Au 0.00000000000000 0.00000000000000 0.75000000000000 196.967 > 97 118 Au 0.50000000000000 0.00000000000000 0.75000000000000 196.967 > 97 119 Au 0.00000000000000 0.50000000000000 0.75000000000000 196.967 > 97 120 Au 0.50000000000000 0.50000000000000 0.75000000000000 196.967 > 97 121 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 97 122 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 97 123 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 97 124 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 97 125 Au 0.00000000000000 0.25000000000000 0.50000000000000 196.967 > 97 126 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 97 127 Au 0.00000000000000 0.75000000000000 0.50000000000000 196.967 > 97 128 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 18.9290846 0.0000000 0.0000000 0.0000000 18.9290846 0.0000000 0.0000000 0.0000000 18.9290846 -------------------------- Born effective charges -------------------------- 1 Ba 2.6708297 0.0000000 0.0000000 0.0000000 2.6708297 0.0000000 0.0000000 0.0000000 2.6708297 2 Ba 2.6708297 0.0000000 0.0000000 0.0000000 2.6708297 0.0000000 0.0000000 0.0000000 2.6708297 3 Sb -4.3982018 0.0000000 0.0000000 0.0000000 -4.3982018 0.0000000 0.0000000 0.0000000 -4.3982018 4 Au -0.9434575 0.0000000 0.0000000 0.0000000 -0.9434575 0.0000000 0.0000000 0.0000000 -0.9434575 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xzy) 0.00000000 (xzy) 0.00000000 (xyz) 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: 0.81, Number of G-points: 307, Lambda: 0.37 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: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 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 0.949 ( 0.000 0.000 0.000) 0.000 0.949 ( 0.000 0.000 0.000) 0.000 0.949 ( 0.000 0.000 0.000) 0.000 2.634 ( 0.000 0.000 0.000) 0.000 2.634 ( 0.000 0.000 0.000) 0.000 2.634 ( 0.000 0.000 0.000) 0.000 2.768 ( 0.000 0.000 0.000) 0.000 2.768 ( 0.000 0.000 0.000) 0.000 2.768 ( 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: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( -8.810 8.810 8.810) 15.260 0.322 ( -8.810 8.810 8.810) 15.260 0.520 ( -13.534 13.534 13.534) 23.441 0.976 ( -1.596 1.596 1.596) 2.764 0.976 ( -1.596 1.596 1.596) 2.764 1.028 ( -3.525 3.525 3.525) 6.105 2.567 ( 2.926 -2.926 -2.926) 5.068 2.567 ( 2.926 -2.926 -2.926) 5.068 2.580 ( 2.825 -2.825 -2.825) 4.894 2.850 ( -3.635 3.635 3.635) 6.295 2.850 ( -3.635 3.635 3.635) 6.295 3.520 ( -1.053 1.053 1.053) 1.825 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( -5.491 5.491 5.491) 9.510 0.565 ( -5.491 5.491 5.491) 9.510 0.810 ( -3.921 3.921 3.921) 6.792 1.054 ( -3.131 3.131 3.131) 5.424 1.054 ( -3.131 3.131 3.131) 5.424 1.282 ( -11.275 11.275 11.275) 19.530 2.460 ( 3.462 -3.462 -3.462) 5.996 2.460 ( 3.462 -3.462 -3.462) 5.996 2.479 ( 2.773 -2.773 -2.773) 4.803 2.971 ( -3.333 3.333 3.333) 5.773 2.971 ( -3.333 3.333 3.333) 5.773 3.526 ( 1.130 -1.130 -1.130) 1.958 ======================= Grid point 3 (4/56) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( -1.922 1.922 1.922) 3.330 0.685 ( -1.922 1.922 1.922) 3.330 0.882 ( -1.375 1.375 1.375) 2.381 1.184 ( -4.484 4.484 4.484) 7.766 1.184 ( -4.484 4.484 4.484) 7.766 1.672 ( -11.029 11.029 11.029) 19.102 2.338 ( 3.714 -3.714 -3.714) 6.434 2.338 ( 3.714 -3.714 -3.714) 6.434 2.415 ( 0.854 -0.854 -0.854) 1.480 3.061 ( -1.984 1.984 1.984) 3.436 3.061 ( -1.984 1.984 1.984) 3.436 3.430 ( 4.597 -4.597 -4.597) 7.962 ======================= Grid point 4 (5/56) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( -0.376 0.376 0.376) 0.652 0.718 ( -0.376 0.376 0.376) 0.652 0.927 ( -1.334 1.334 1.334) 2.311 1.335 ( -4.216 4.216 4.216) 7.303 1.335 ( -4.216 4.216 4.216) 7.303 1.994 ( -8.267 8.267 8.267) 14.319 2.220 ( 3.181 -3.181 -3.181) 5.509 2.220 ( 3.181 -3.181 -3.181) 5.509 2.417 ( -0.577 0.577 0.577) 0.999 3.106 ( -0.790 0.790 0.790) 1.368 3.106 ( -0.790 0.790 0.790) 1.368 3.239 ( 6.255 -6.255 -6.255) 10.833 ======================= Grid point 5 (6/56) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( -0.066 0.066 0.066) 0.115 0.724 ( -0.066 0.066 0.066) 0.115 0.963 ( -0.661 0.661 0.661) 1.144 1.443 ( -1.849 1.849 1.849) 3.202 1.443 ( -1.849 1.849 1.849) 3.202 2.140 ( 1.376 -1.376 -1.376) 2.384 2.140 ( 1.376 -1.376 -1.376) 2.384 2.231 ( -5.674 5.674 5.674) 9.828 2.406 ( 1.787 -1.787 -1.787) 3.096 3.065 ( 3.180 -3.180 -3.180) 5.509 3.121 ( -0.176 0.176 0.176) 0.304 3.121 ( -0.176 0.176 0.176) 0.304 ======================= Grid point 12 (7/56) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.357 ( -0.000 0.000 14.982) 14.982 0.357 ( -0.000 0.000 14.982) 14.982 0.575 ( -0.000 0.000 17.872) 17.872 0.967 ( -0.000 0.000 1.437) 1.437 0.967 ( -0.000 0.000 1.437) 1.437 1.103 ( -0.000 0.000 13.865) 13.865 2.478 ( 0.000 -0.000 -8.710) 8.710 2.478 ( 0.000 -0.000 -8.710) 8.710 2.559 ( 0.000 -0.000 -6.656) 6.656 2.932 ( -0.000 0.000 9.186) 9.186 2.932 ( -0.000 0.000 9.186) 9.186 3.532 ( -0.000 0.000 2.905) 2.905 ======================= Grid point 13 (8/56) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( -2.375 2.375 9.491) 10.068 0.561 ( -3.644 3.644 10.965) 12.116 0.769 ( -3.909 3.909 5.439) 7.755 1.002 ( -1.741 1.741 1.441) 2.853 1.021 ( -3.284 3.284 2.036) 5.071 1.335 ( -2.466 2.466 22.232) 22.504 2.368 ( 0.647 -0.647 -10.185) 10.226 2.381 ( 0.145 -0.145 -8.664) 8.667 2.525 ( -3.078 3.078 -7.712) 8.856 2.988 ( 2.510 -2.510 8.919) 9.599 3.035 ( -0.308 0.308 7.930) 7.942 3.555 ( 1.055 -1.055 1.564) 2.162 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( -1.234 1.234 3.493) 3.904 0.713 ( -1.166 1.166 5.546) 5.786 0.857 ( -1.683 1.683 0.886) 2.539 1.090 ( -4.548 4.548 2.395) 6.863 1.156 ( -5.200 5.200 3.979) 8.362 1.663 ( -4.881 4.881 19.550) 20.733 2.239 ( -0.120 0.120 -11.237) 11.239 2.277 ( 0.528 -0.528 -8.434) 8.467 2.504 ( -1.093 1.093 -3.961) 4.252 3.035 ( 0.739 -0.739 5.488) 5.586 3.111 ( 0.233 -0.233 5.424) 5.434 3.493 ( 4.346 -4.346 -2.160) 6.515 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( -0.635 0.635 1.065) 1.394 0.748 ( 0.783 -0.783 1.357) 1.752 0.896 ( -1.670 1.670 -0.054) 2.362 1.246 ( -5.783 5.783 3.529) 8.907 1.315 ( -4.301 4.301 4.741) 7.712 1.946 ( -4.964 4.964 9.366) 11.705 2.139 ( -1.403 1.403 -7.955) 8.199 2.176 ( 0.502 -0.502 -7.281) 7.316 2.501 ( -0.150 0.150 1.026) 1.048 3.069 ( -0.005 0.005 1.964) 1.964 3.145 ( 0.871 -0.871 2.941) 3.189 3.323 ( 6.679 -6.679 -5.092) 10.731 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( -0.443 0.443 0.864) 1.067 0.734 ( 0.670 -0.670 -0.433) 1.042 0.930 ( -1.694 1.694 -0.941) 2.574 1.395 ( -3.955 3.955 2.459) 6.109 1.436 ( -2.119 2.119 3.160) 4.355 1.998 ( -3.340 3.340 -11.443) 12.380 2.106 ( -0.492 0.492 -4.545) 4.598 2.227 ( -3.667 3.667 8.915) 10.313 2.508 ( 2.143 -2.143 2.284) 3.794 3.072 ( 0.989 -0.989 -1.452) 2.016 3.137 ( 3.694 -3.694 -2.837) 5.944 3.145 ( 1.068 -1.068 1.202) 1.931 ======================= Grid point 17 (12/56) ======================= q-point: (-0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 0.231 -0.231 -1.417) 1.454 0.733 ( -0.168 0.168 1.218) 1.241 0.940 ( -0.790 0.790 -2.384) 2.633 1.455 ( -0.146 0.146 -0.296) 0.361 1.460 ( 1.354 -1.354 -1.023) 2.171 1.955 ( -4.953 4.953 -11.536) 13.497 2.109 ( -2.462 2.462 -0.493) 3.516 2.324 ( 4.286 -4.286 1.105) 6.162 2.489 ( 0.519 -0.519 6.653) 6.693 3.027 ( -0.975 0.975 -0.693) 1.543 3.116 ( -0.764 0.764 0.325) 1.129 3.128 ( 0.960 -0.960 0.060) 1.359 ======================= Grid point 18 (13/56) ======================= q-point: (-0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( -0.058 0.058 -2.080) 2.082 0.749 ( 0.253 -0.253 1.685) 1.723 0.915 ( 0.080 -0.080 -3.239) 3.241 1.358 ( 4.166 -4.166 -5.154) 7.827 1.404 ( 3.222 -3.222 -1.818) 4.906 1.967 ( -6.696 6.696 -10.347) 14.027 2.145 ( 8.223 -8.223 -3.245) 12.073 2.196 ( -3.941 3.941 2.542) 6.126 2.546 ( 3.158 -3.158 7.524) 8.750 3.080 ( -2.648 2.648 -1.739) 4.129 3.102 ( 1.033 -1.033 -0.926) 1.730 3.191 ( -4.510 4.510 5.108) 8.171 ======================= Grid point 19 (14/56) ======================= q-point: (-0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 0.368 -0.368 -2.418) 2.473 0.750 ( 1.733 -1.733 1.467) 2.856 0.875 ( 0.208 -0.208 -2.892) 2.907 1.189 ( 4.529 -4.529 -6.348) 9.018 1.290 ( 5.075 -5.075 -1.383) 7.309 1.856 ( 11.443 -11.443 -3.621) 16.583 2.062 ( -8.500 8.500 -9.197) 15.135 2.327 ( -4.352 4.352 3.814) 7.241 2.542 ( 3.371 -3.371 6.530) 8.085 3.056 ( 1.772 -1.772 -2.014) 3.215 3.090 ( -0.212 0.212 -1.559) 1.587 3.380 ( -5.550 5.550 5.406) 9.531 ======================= Grid point 20 (15/56) ======================= q-point: (-0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 2.847 -2.847 -2.289) 4.631 0.674 ( 5.740 -5.740 -1.187) 8.204 0.837 ( 1.303 -1.303 -1.881) 2.633 1.047 ( 2.711 -2.711 -3.531) 5.212 1.159 ( 5.533 -5.533 -0.517) 7.841 1.515 ( 14.874 -14.874 -3.128) 21.266 2.181 ( -9.335 9.335 -5.884) 14.454 2.464 ( -3.983 3.983 3.511) 6.637 2.556 ( 0.945 -0.945 4.578) 4.769 2.975 ( 3.130 -3.130 -2.658) 5.164 3.056 ( 2.158 -2.158 -0.621) 3.114 3.517 ( -2.350 2.350 2.561) 4.195 ======================= Grid point 21 (16/56) ======================= q-point: (-0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( 7.344 -7.344 -0.000) 10.386 0.486 ( 9.368 -9.368 -0.000) 13.249 0.735 ( 8.040 -8.040 -0.000) 11.371 0.985 ( 1.474 -1.474 -0.000) 2.085 1.043 ( 4.287 -4.287 -0.000) 6.062 1.179 ( 11.852 -11.852 -0.000) 16.761 2.344 ( -8.415 8.415 0.000) 11.901 2.568 ( -3.005 3.005 0.000) 4.249 2.588 ( -1.007 1.007 0.000) 1.424 2.873 ( 3.860 -3.860 -0.000) 5.459 2.981 ( 4.345 -4.345 -0.000) 6.145 3.544 ( 0.770 -0.770 -0.000) 1.090 ======================= Grid point 24 (17/56) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( -0.000 0.000 10.643) 10.643 0.648 ( -0.000 0.000 10.643) 10.643 0.772 ( -0.000 0.000 3.557) 3.557 1.000 ( -0.000 0.000 1.397) 1.397 1.000 ( -0.000 0.000 1.397) 1.397 1.581 ( -0.000 0.000 24.748) 24.748 2.285 ( 0.000 -0.000 -8.676) 8.676 2.285 ( 0.000 -0.000 -8.676) 8.676 2.342 ( 0.000 -0.000 -12.635) 12.635 3.118 ( -0.000 0.000 7.028) 7.028 3.118 ( -0.000 0.000 7.028) 7.028 3.592 ( -0.000 0.000 1.724) 1.724 ======================= Grid point 25 (18/56) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 1.723 -1.723 5.559) 6.069 0.758 ( -0.592 0.592 5.735) 5.796 0.834 ( -1.556 1.556 1.361) 2.587 1.041 ( -2.303 2.303 2.379) 4.033 1.074 ( -4.753 4.753 2.825) 7.291 1.848 ( 0.073 -0.073 20.989) 20.989 2.126 ( 1.408 -1.408 -11.572) 11.743 2.187 ( 0.083 -0.083 -8.717) 8.718 2.309 ( -6.293 6.293 -10.333) 13.637 3.159 ( 2.282 -2.282 5.874) 6.702 3.180 ( 0.522 -0.522 4.879) 4.935 3.563 ( 3.225 -3.225 -1.286) 4.739 ======================= Grid point 26 (19/56) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 1.222 -1.222 3.115) 3.562 0.781 ( 1.115 -1.115 0.405) 1.628 0.863 ( -1.091 1.091 -0.280) 1.568 1.166 ( -5.095 5.095 4.277) 8.379 1.244 ( -6.183 6.183 4.137) 9.673 1.914 ( 0.521 -0.521 -8.649) 8.681 2.092 ( -0.156 0.156 -8.010) 8.013 2.098 ( -1.771 1.771 6.598) 7.058 2.377 ( -6.601 6.601 -3.276) 9.894 3.159 ( 2.806 -2.806 4.551) 6.038 3.202 ( 1.243 -1.243 2.619) 3.154 3.418 ( 6.501 -6.501 -4.481) 10.227 ======================= Grid point 27 (20/56) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 0.609 -0.609 2.549) 2.691 0.745 ( 1.181 -1.181 -1.329) 2.135 0.886 ( -1.325 1.325 -0.694) 1.998 1.328 ( -4.845 4.845 3.449) 7.671 1.410 ( -3.831 3.831 4.037) 6.756 1.803 ( -1.880 1.880 -12.359) 12.642 2.027 ( -1.200 1.200 -5.738) 5.984 2.221 ( -5.126 5.126 2.695) 7.733 2.491 ( -2.744 2.744 2.039) 4.384 3.125 ( 3.443 -3.443 -0.488) 4.894 3.189 ( 1.602 -1.602 1.089) 2.514 3.218 ( 6.169 -6.169 -1.603) 8.870 ======================= Grid point 28 (21/56) ======================= q-point: ( 0.55 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 0.760 -0.760 -1.710) 2.020 0.754 ( 0.319 -0.319 2.434) 2.475 0.897 ( -0.744 0.744 -1.656) 1.962 1.433 ( -2.029 2.029 0.810) 2.981 1.475 ( 0.518 -0.518 0.332) 0.804 1.730 ( -3.440 3.440 -11.360) 12.358 2.030 ( -3.108 3.108 -2.171) 4.903 2.406 ( -6.622 6.622 5.226) 10.724 2.495 ( 2.839 -2.839 -0.947) 4.126 3.009 ( 1.403 -1.403 -4.231) 4.674 3.151 ( 2.844 -2.844 3.363) 5.243 3.160 ( 1.585 -1.585 0.271) 2.258 ======================= Grid point 29 (22/56) ======================= q-point: (-0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 0.432 -0.432 -1.773) 1.875 0.774 ( 0.234 -0.234 2.259) 2.283 0.880 ( 0.093 -0.093 -2.621) 2.624 1.400 ( 4.001 -4.001 -3.673) 6.747 1.438 ( 1.206 -1.206 -0.970) 1.962 1.712 ( -5.422 5.422 -9.036) 11.851 2.112 ( -4.805 4.805 0.445) 6.809 2.327 ( 8.991 -8.991 -0.052) 12.715 2.623 ( -4.384 4.384 4.537) 7.682 2.996 ( -2.505 2.505 -1.860) 4.001 3.126 ( 1.526 -1.526 -0.200) 2.167 3.153 ( -1.138 1.138 2.275) 2.786 ======================= Grid point 30 (23/56) ======================= q-point: (-0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 0.164 -0.164 -1.234) 1.255 0.792 ( 0.498 -0.498 2.004) 2.125 0.844 ( 0.143 -0.143 -2.648) 2.656 1.246 ( 5.431 -5.431 -3.531) 8.453 1.373 ( 3.421 -3.421 -0.782) 4.901 1.779 ( -7.713 7.713 -5.127) 12.053 2.101 ( 10.840 -10.840 -0.792) 15.351 2.240 ( -5.592 5.592 1.105) 7.985 2.674 ( 2.804 -2.804 3.285) 5.149 3.039 ( -2.376 2.376 -1.334) 3.615 3.085 ( 1.859 -1.859 -0.459) 2.668 3.281 ( -6.960 6.960 2.323) 10.114 ======================= Grid point 31 (24/56) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 0.781 -0.781 -0.000) 1.104 0.769 ( 2.928 -2.928 -0.000) 4.141 0.833 ( -0.357 0.357 0.000) 0.505 1.109 ( 4.648 -4.648 -0.000) 6.574 1.275 ( 4.929 -4.929 -0.000) 6.971 1.823 ( 13.532 -13.532 -0.000) 19.138 1.940 ( -9.155 9.155 0.000) 12.947 2.373 ( -5.459 5.459 0.000) 7.720 2.623 ( 2.799 -2.799 -0.000) 3.958 3.031 ( 2.740 -2.740 -0.000) 3.875 3.066 ( -0.604 0.604 0.000) 0.854 3.446 ( -5.639 5.639 0.000) 7.975 ======================= Grid point 36 (25/56) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( -0.000 0.000 2.516) 2.516 0.802 ( -0.000 0.000 2.516) 2.516 0.820 ( -0.000 0.000 1.273) 1.273 1.042 ( -0.000 0.000 3.063) 3.063 1.042 ( -0.000 0.000 3.063) 3.063 2.010 ( 0.000 -0.000 -16.683) 16.683 2.089 ( 0.000 -0.000 -8.859) 8.859 2.089 ( 0.000 -0.000 -8.859) 8.859 2.100 ( -0.000 0.000 20.983) 20.983 3.233 ( -0.000 0.000 3.223) 3.223 3.233 ( -0.000 0.000 3.223) 3.223 3.582 ( 0.000 -0.000 -2.844) 2.844 ======================= Grid point 37 (26/56) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 1.374 -1.374 1.115) 2.241 0.797 ( 0.780 -0.780 -1.658) 1.991 0.837 ( -0.679 0.679 -0.658) 1.164 1.121 ( -3.171 3.171 4.508) 6.358 1.153 ( -5.498 5.498 4.342) 8.906 1.802 ( 1.185 -1.185 -15.008) 15.102 1.995 ( -0.330 0.330 -8.332) 8.345 2.029 ( -3.038 3.038 -8.985) 9.960 2.343 ( -2.251 2.251 15.685) 16.004 3.242 ( 1.474 -1.474 1.586) 2.619 3.249 ( 0.840 -0.840 1.454) 1.877 3.491 ( 4.034 -4.034 -4.882) 7.508 ======================= Grid point 38 (27/56) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 0.975 -0.975 -2.536) 2.887 0.780 ( 0.606 -0.606 1.410) 1.650 0.853 ( -1.163 1.163 -0.302) 1.672 1.262 ( -4.629 4.629 3.863) 7.601 1.352 ( -6.384 6.384 5.770) 10.715 1.642 ( -0.542 0.542 -12.091) 12.115 1.930 ( -1.439 1.439 -6.217) 6.542 2.022 ( -6.383 6.383 -10.067) 13.522 2.537 ( -1.104 1.104 11.771) 11.875 3.181 ( 4.052 -4.052 -4.076) 7.032 3.233 ( 1.440 -1.440 0.402) 2.075 3.341 ( 4.737 -4.737 -0.726) 6.738 ======================= Grid point 39 (28/56) ======================= q-point: ( 0.55 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 0.792 -0.792 -1.757) 2.084 0.792 ( 0.252 -0.252 2.133) 2.163 0.871 ( -0.658 0.658 -0.525) 1.068 1.386 ( -3.301 3.301 1.613) 4.940 1.499 ( -0.844 0.844 3.274) 3.485 1.555 ( -1.674 1.674 -8.292) 8.623 1.930 ( -3.189 3.189 -2.828) 5.324 2.135 ( -12.895 12.895 -6.587) 19.390 2.636 ( 3.067 -3.067 8.207) 9.282 2.999 ( 3.879 -3.879 -7.433) 9.238 3.200 ( 1.679 -1.679 0.052) 2.375 3.274 ( 3.698 -3.698 3.077) 6.067 ======================= Grid point 40 (29/56) ======================= q-point: (-0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 0.831 -0.831 -0.946) 1.509 0.810 ( 0.397 -0.397 2.128) 2.201 0.864 ( 0.378 -0.378 -1.294) 1.400 1.438 ( -0.678 0.678 -0.091) 0.963 1.463 ( 4.112 -4.112 -0.788) 5.869 1.537 ( -3.397 3.397 -4.978) 6.918 2.004 ( -4.715 4.715 -0.407) 6.681 2.406 ( -12.107 12.107 -1.287) 17.170 2.559 ( 7.137 -7.137 2.970) 10.521 2.925 ( -1.818 1.818 -2.535) 3.611 3.162 ( 1.711 -1.711 -0.032) 2.420 3.218 ( 3.759 -3.759 1.802) 5.613 ======================= Grid point 41 (30/56) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 0.582 -0.582 -0.000) 0.823 0.820 ( 0.127 -0.127 -0.000) 0.179 0.834 ( 1.006 -1.006 -0.000) 1.422 1.347 ( 5.219 -5.219 -0.000) 7.381 1.425 ( 1.567 -1.567 -0.000) 2.216 1.603 ( -5.314 5.314 0.000) 7.516 2.118 ( -5.531 5.531 0.000) 7.822 2.328 ( 9.653 -9.653 -0.000) 13.651 2.675 ( -5.800 5.800 0.000) 8.202 2.971 ( -2.861 2.861 0.000) 4.046 3.123 ( 1.717 -1.717 -0.000) 2.428 3.183 ( -1.215 1.215 0.000) 1.718 ======================= Grid point 48 (31/56) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 0.000 -0.000 -3.711) 3.711 0.775 ( 0.000 -0.000 -3.711) 3.711 0.835 ( -0.000 0.000 0.136) 0.136 1.135 ( -0.000 0.000 4.471) 4.471 1.135 ( -0.000 0.000 4.471) 4.471 1.631 ( 0.000 -0.000 -16.275) 16.275 1.898 ( 0.000 -0.000 -7.975) 7.975 1.898 ( 0.000 -0.000 -7.975) 7.975 2.501 ( -0.000 0.000 14.850) 14.850 3.268 ( -0.000 0.000 0.245) 0.245 3.268 ( -0.000 0.000 0.245) 0.245 3.472 ( 0.000 -0.000 -6.567) 6.567 ======================= Grid point 49 (32/56) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 0.193 -0.193 -3.487) 3.498 0.757 ( -1.843 1.843 -2.577) 3.665 0.838 ( -0.350 0.350 0.248) 0.554 1.216 ( -2.968 2.968 3.563) 5.506 1.260 ( -6.516 6.516 4.908) 10.440 1.485 ( -1.718 1.718 -11.842) 12.088 1.825 ( -1.093 1.093 -8.225) 8.369 1.830 ( -1.223 1.223 -5.918) 6.166 2.654 ( -0.481 0.481 11.146) 11.167 3.225 ( 3.665 -3.665 -3.272) 6.130 3.258 ( 0.761 -0.761 -0.271) 1.110 3.384 ( 1.133 -1.133 -3.505) 3.854 ======================= Grid point 50 (33/56) ======================= q-point: ( 0.55 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 0.080 -0.080 -1.554) 1.558 0.787 ( -1.817 1.817 -0.250) 2.581 0.855 ( -0.699 0.699 0.253) 1.021 1.325 ( -3.710 3.710 1.530) 5.465 1.404 ( -2.953 2.953 -4.213) 5.931 1.549 ( -5.509 5.509 7.995) 11.163 1.776 ( -6.928 6.928 -11.238) 14.910 1.830 ( -2.968 2.968 -2.445) 4.857 2.768 ( -0.179 0.179 8.083) 8.087 3.036 ( 7.009 -7.009 -6.753) 11.993 3.232 ( 1.279 -1.279 -0.168) 1.817 3.353 ( 1.273 -1.273 0.646) 1.913 ======================= Grid point 51 (34/56) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 0.510 -0.510 -0.000) 0.721 0.818 ( -0.789 0.789 0.000) 1.115 0.865 ( 0.054 -0.054 -0.000) 0.076 1.403 ( -2.483 2.483 0.000) 3.511 1.441 ( -2.865 2.865 0.000) 4.051 1.562 ( 4.477 -4.477 -0.000) 6.331 1.900 ( -4.192 4.192 0.000) 5.928 2.043 ( -17.469 17.469 0.000) 24.705 2.783 ( 9.609 -9.609 -0.000) 13.590 2.860 ( -1.950 1.950 0.000) 2.758 3.199 ( 1.616 -1.616 -0.000) 2.286 3.311 ( 3.138 -3.138 -0.000) 4.438 ======================= Grid point 60 (35/56) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 0.000 -0.000 -2.533) 2.533 0.693 ( 0.000 -0.000 -2.533) 2.533 0.832 ( 0.000 -0.000 -0.230) 0.230 1.216 ( -0.000 0.000 2.274) 2.274 1.216 ( -0.000 0.000 2.274) 2.274 1.347 ( 0.000 -0.000 -7.498) 7.498 1.759 ( 0.000 -0.000 -3.736) 3.736 1.759 ( 0.000 -0.000 -3.736) 3.736 2.749 ( -0.000 0.000 6.627) 6.627 3.262 ( 0.000 -0.000 -0.357) 0.357 3.262 ( 0.000 -0.000 -0.357) 0.357 3.331 ( 0.000 -0.000 -4.606) 4.606 ======================= Grid point 61 (36/56) ======================= q-point: (-0.45 -0.55 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( -0.333 0.333 0.000) 0.471 0.723 ( -3.129 3.129 0.000) 4.424 0.840 ( -0.725 0.725 0.000) 1.026 1.260 ( -2.648 2.648 0.000) 3.745 1.326 ( -1.791 1.791 0.000) 2.533 1.347 ( -10.294 10.294 0.000) 14.557 1.715 ( 1.943 -1.943 -0.000) 2.747 1.758 ( -1.849 1.849 0.000) 2.615 2.797 ( -0.808 0.808 0.000) 1.143 3.158 ( 6.525 -6.525 -0.000) 9.228 3.253 ( 0.663 -0.663 -0.000) 0.938 3.350 ( -1.546 1.546 0.000) 2.187 ======================= Grid point 148 (37/56) ======================= q-point: ( 0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( -0.000 -0.565 6.070) 6.096 0.692 ( -0.000 3.424 7.951) 8.657 0.825 ( -0.000 1.750 1.595) 2.368 1.027 ( -0.000 2.454 2.337) 3.389 1.105 ( -0.000 8.883 2.471) 9.220 1.617 ( -0.000 4.338 22.388) 22.804 2.141 ( 0.000 -8.490 -9.722) 12.907 2.412 ( 0.000 1.649 -10.233) 10.365 2.437 ( -0.000 10.904 -8.423) 13.778 3.067 ( -0.000 -3.717 9.069) 9.801 3.096 ( -0.000 -1.673 5.123) 5.390 3.548 ( 0.000 -3.542 -0.794) 3.630 ======================= Grid point 149 (38/56) ======================= q-point: ( 0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( -0.715 -1.766 3.001) 3.554 0.775 ( 1.037 0.920 2.757) 3.086 0.848 ( -1.988 -0.178 0.036) 1.997 1.125 ( -3.640 5.009 4.206) 7.485 1.247 ( -1.517 8.202 3.373) 8.997 1.891 ( -0.047 4.087 12.856) 13.490 1.976 ( -6.210 -6.974 -5.889) 11.041 2.283 ( 3.539 1.983 -10.536) 11.290 2.493 ( -0.731 10.470 -5.319) 11.766 3.092 ( 1.717 -3.126 4.559) 5.789 3.136 ( -1.306 -3.303 5.387) 6.452 3.441 ( 3.093 -6.979 -4.622) 8.924 ======================= Grid point 150 (39/56) ======================= q-point: ( 0.45 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( -1.262 -1.623 1.773) 2.715 0.771 ( 2.136 0.045 0.144) 2.142 0.876 ( -2.745 0.266 -0.072) 2.759 1.289 ( -5.103 5.597 4.250) 8.685 1.380 ( -2.133 4.513 3.558) 6.130 1.843 ( -7.503 -5.535 -8.609) 12.690 2.118 ( 0.349 4.272 -0.009) 4.286 2.180 ( -0.478 2.835 0.706) 2.961 2.558 ( 1.764 8.104 -1.982) 8.527 3.075 ( -0.167 -4.041 1.199) 4.219 3.163 ( 0.823 -2.848 5.015) 5.826 3.246 ( 4.327 -7.277 -6.526) 10.690 ======================= Grid point 151 (40/56) ======================= q-point: ( 0.55 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( -1.181 -0.799 0.705) 1.591 0.750 ( 1.946 0.280 0.389) 2.004 0.903 ( -2.190 0.255 -0.943) 2.398 1.424 ( -2.576 3.353 1.676) 4.548 1.459 ( -1.209 0.462 1.580) 2.042 1.800 ( -8.410 -2.168 -7.731) 11.627 2.054 ( -1.248 0.661 -6.525) 6.676 2.350 ( -1.657 6.002 8.378) 10.439 2.544 ( 3.865 -0.271 -3.654) 5.325 3.032 ( -0.024 -3.400 -0.845) 3.504 3.099 ( 0.315 -2.089 -2.713) 3.439 3.177 ( 2.703 -0.626 3.744) 4.660 ======================= Grid point 160 (41/56) ======================= q-point: ( 0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( -0.000 -3.271 3.348) 4.680 0.806 ( -0.000 0.265 1.933) 1.951 0.836 ( 0.000 -0.214 -0.469) 0.516 1.096 ( -0.000 4.483 3.905) 5.945 1.172 ( -0.000 9.442 3.747) 10.158 1.907 ( 0.000 -6.659 -11.374) 13.180 2.040 ( -0.000 0.318 10.455) 10.460 2.146 ( 0.000 2.661 -12.698) 12.974 2.293 ( -0.000 11.982 -0.115) 11.983 3.186 ( 0.000 -4.033 2.774) 4.895 3.221 ( -0.000 -1.129 4.509) 4.648 3.496 ( 0.000 -7.346 -3.938) 8.334 ======================= Grid point 161 (42/56) ======================= q-point: ( 0.45 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( -0.009 -2.815 1.875) 3.383 0.796 ( 2.387 0.226 -0.060) 2.398 0.847 ( -1.998 0.334 -0.047) 2.026 1.224 ( -3.524 5.730 4.316) 7.992 1.334 ( -1.934 7.916 4.808) 9.462 1.741 ( -2.499 -4.071 -9.658) 10.775 2.022 ( 0.607 1.696 -10.932) 11.080 2.131 ( -2.592 6.038 -1.864) 6.830 2.462 ( -0.228 8.139 6.535) 10.441 3.153 ( 0.077 -5.688 1.399) 5.858 3.238 ( 1.725 -1.032 0.332) 2.038 3.330 ( 2.894 -9.382 -2.663) 10.173 ======================= Grid point 162 (43/56) ======================= q-point: ( 0.55 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 0.306 -1.403 0.097) 1.440 0.782 ( 2.183 0.471 1.659) 2.782 0.873 ( -1.398 0.613 -0.179) 1.537 1.368 ( -3.442 4.720 2.729) 6.448 1.464 ( -0.730 1.937 3.993) 4.498 1.658 ( -3.244 0.516 -7.829) 8.490 1.943 ( -3.512 0.395 -7.237) 8.054 2.236 ( -6.082 11.292 -4.238) 13.508 2.574 ( 2.946 0.848 5.380) 6.192 3.064 ( 2.598 -4.931 -5.132) 7.577 3.130 ( -0.976 -6.914 -0.902) 7.040 3.277 ( 4.355 -0.851 4.664) 6.438 ======================= Grid point 163 (44/56) ======================= q-point: (-0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 1.433 0.279 -0.704) 1.621 0.790 ( 1.418 -0.126 2.582) 2.949 0.879 ( -0.182 0.055 -1.135) 1.151 1.443 ( -0.046 0.931 0.570) 1.092 1.468 ( 1.742 -2.102 -0.555) 2.786 1.628 ( -2.039 3.339 -7.301) 8.283 1.957 ( -7.911 -0.409 -1.962) 8.161 2.407 ( -9.613 5.229 -4.212) 11.725 2.530 ( 6.011 -3.016 4.546) 8.117 2.984 ( 0.893 3.056 -2.819) 4.253 3.084 ( -2.474 -4.939 0.590) 5.555 3.263 ( 6.133 0.625 3.247) 6.967 ======================= Grid point 164 (45/56) ======================= q-point: (-0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 2.212 1.550 -0.639) 2.776 0.803 ( 0.775 -0.287 2.444) 2.580 0.855 ( 0.661 -0.392 -2.074) 2.212 1.354 ( 4.118 -5.565 -2.543) 7.375 1.438 ( 3.055 -1.467 -0.311) 3.403 1.636 ( -4.659 5.001 -4.867) 8.390 2.051 ( -10.440 -0.245 0.345) 10.449 2.310 ( 4.926 -9.696 -1.190) 10.940 2.613 ( -4.398 -1.386 1.754) 4.934 3.015 ( 0.316 5.876 -0.710) 5.927 3.121 ( -4.940 4.444 0.856) 6.700 3.228 ( 6.428 1.421 1.385) 6.727 ======================= Grid point 165 (46/56) ======================= q-point: (-0.18 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 2.534 2.386 0.000) 3.481 0.815 ( 1.302 -0.624 -0.000) 1.444 0.825 ( -0.188 0.505 0.000) 0.539 1.219 ( 4.906 -6.034 -0.000) 7.777 1.356 ( 3.456 -5.603 -0.000) 6.583 1.747 ( -7.829 7.264 0.000) 10.680 2.122 ( 10.661 -7.257 -0.000) 12.897 2.178 ( -11.330 0.166 0.000) 11.331 2.578 ( -3.598 -11.732 -0.000) 12.272 3.072 ( 0.915 5.585 0.000) 5.659 3.174 ( 7.828 3.546 0.000) 8.594 3.297 ( -7.532 8.664 0.000) 11.481 ======================= Grid point 172 (47/56) ======================= q-point: ( 0.45 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 0.000 -1.306 -1.606) 2.070 0.795 ( 0.000 1.576 -2.075) 2.606 0.832 ( -0.000 0.069 0.758) 0.761 1.190 ( -0.000 4.653 4.181) 6.256 1.276 ( -0.000 10.255 5.571) 11.671 1.635 ( 0.000 0.007 -12.462) 12.462 1.888 ( 0.000 -0.411 -9.707) 9.716 1.972 ( 0.000 6.283 -8.451) 10.531 2.528 ( -0.000 2.680 13.176) 13.446 3.221 ( 0.000 -4.131 0.548) 4.167 3.250 ( 0.000 -2.435 -2.757) 3.678 3.403 ( 0.000 -5.045 -2.885) 5.812 ======================= Grid point 173 (48/56) ======================= q-point: ( 0.55 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 1.139 -0.104 -1.246) 1.691 0.801 ( 0.404 2.037 -0.020) 2.077 0.853 ( -0.739 0.863 0.699) 1.334 1.310 ( -2.727 5.302 3.391) 6.858 1.471 ( -0.496 8.396 6.589) 10.684 1.542 ( -0.290 2.441 -6.781) 7.213 1.809 ( -5.456 -0.535 -7.107) 8.976 1.965 ( -2.434 9.783 -10.072) 14.250 2.678 ( 0.963 1.298 9.935) 10.066 3.093 ( 3.334 -7.444 -7.749) 11.250 3.183 ( -1.514 -5.623 -0.061) 5.824 3.366 ( 2.569 -0.215 2.181) 3.377 ======================= Grid point 174 (49/56) ======================= q-point: ( 0.64 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 1.918 0.656 -0.491) 2.086 0.823 ( 0.742 1.322 1.236) 1.956 0.870 ( 0.090 0.382 -0.106) 0.407 1.419 ( -0.868 4.490 2.395) 5.162 1.505 ( 0.610 5.117 -5.498) 7.536 1.544 ( 3.569 -3.418 2.476) 5.527 1.855 ( -8.126 -0.346 -0.748) 8.168 2.091 ( -12.460 15.457 -5.738) 20.667 2.717 ( 5.222 -7.136 5.638) 10.487 2.927 ( 1.418 0.953 -5.396) 5.660 3.135 ( -1.753 -6.385 0.263) 6.626 3.352 ( 5.137 0.646 1.820) 5.488 ======================= Grid point 175 (50/56) ======================= q-point: (-0.27 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 2.399 0.975 0.000) 2.590 0.833 ( 1.061 0.485 0.000) 1.167 0.857 ( 0.987 -0.718 -0.000) 1.221 1.451 ( 4.215 -5.503 -0.000) 6.932 1.469 ( 3.014 2.505 0.000) 3.919 1.521 ( -1.957 4.101 0.000) 4.544 1.942 ( -9.516 -0.513 0.000) 9.529 2.350 ( -12.467 3.003 0.000) 12.823 2.589 ( 5.551 -2.371 -0.000) 6.036 2.947 ( 0.338 5.803 0.000) 5.813 3.092 ( -2.510 -4.919 -0.000) 5.522 3.302 ( 7.078 0.955 -0.000) 7.142 ======================= Grid point 184 (51/56) ======================= q-point: ( 0.55 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 0.000 1.313 -1.452) 1.958 0.748 ( -0.000 4.098 -1.462) 4.351 0.846 ( -0.000 1.135 0.287) 1.171 1.275 ( -0.000 4.961 3.488) 6.064 1.400 ( 0.000 4.534 -7.560) 8.815 1.406 ( -0.000 14.747 4.947) 15.554 1.733 ( 0.000 -2.180 -3.801) 4.382 1.792 ( 0.000 2.771 -6.199) 6.790 2.766 ( -0.000 1.592 7.175) 7.350 3.133 ( 0.000 -9.057 -5.224) 10.455 3.223 ( 0.000 -3.522 -0.114) 3.524 3.379 ( 0.000 2.078 -0.210) 2.089 ======================= Grid point 185 (52/56) ======================= q-point: (-0.36 -0.55 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 1.733 1.442 0.000) 2.254 0.798 ( -0.990 3.423 0.000) 3.563 0.864 ( -0.060 1.107 0.000) 1.109 1.384 ( 0.750 7.699 0.000) 7.736 1.397 ( -0.982 4.336 0.000) 4.446 1.654 ( 3.718 -3.655 -0.000) 5.213 1.706 ( -10.294 19.291 0.000) 21.866 1.788 ( -4.774 -0.023 0.000) 4.774 2.844 ( -0.062 3.679 0.000) 3.680 2.947 ( 4.379 -11.817 -0.000) 12.602 3.184 ( -1.310 -5.045 -0.000) 5.213 3.391 ( 2.345 1.678 0.000) 2.883 ======================= Grid point 297 (53/56) ======================= q-point: ( 0.55 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( -0.000 -1.864 1.360) 2.307 0.832 ( -0.000 1.491 0.314) 1.524 0.837 ( 0.000 0.132 1.398) 1.404 1.318 ( -0.000 6.243 3.970) 7.399 1.461 ( -0.000 4.371 6.454) 7.795 1.606 ( 0.000 -2.919 -4.715) 5.545 1.904 ( 0.000 1.903 -12.373) 12.518 2.167 ( -0.000 10.968 -6.700) 12.853 2.609 ( -0.000 2.832 6.676) 7.252 3.095 ( -0.000 -6.730 0.998) 6.803 3.120 ( 0.000 -7.237 -8.018) 10.801 3.328 ( 0.000 -1.573 5.513) 5.733 ======================= Grid point 298 (54/56) ======================= q-point: ( 0.64 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 0.500 -0.579 1.132) 1.366 0.834 ( 2.125 0.552 1.760) 2.814 0.869 ( -0.905 0.425 0.481) 1.109 1.434 ( -0.492 5.410 3.376) 6.396 1.512 ( 2.849 -2.822 2.687) 4.827 1.587 ( -2.766 -0.452 0.503) 2.847 1.819 ( -3.348 1.699 -9.003) 9.754 2.217 ( -5.246 8.245 -9.774) 13.821 2.640 ( 2.812 -4.221 4.536) 6.805 3.009 ( 0.990 1.818 -3.327) 3.918 3.039 ( -1.427 -6.071 0.305) 6.244 3.363 ( 2.443 -0.250 4.600) 5.214 ======================= Grid point 309 (55/56) ======================= q-point: ( 0.64 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( -0.000 0.288 0.060) 0.294 0.834 ( -0.000 3.044 0.004) 3.044 0.869 ( -0.000 0.547 0.957) 1.103 1.408 ( -0.000 6.258 4.357) 7.625 1.524 ( -0.000 5.006 -3.483) 6.098 1.649 ( -0.000 1.842 9.786) 9.958 1.678 ( 0.000 -1.638 -6.313) 6.522 1.944 ( 0.000 12.465 -11.118) 16.703 2.775 ( -0.000 -4.871 7.048) 8.567 2.952 ( 0.000 -1.804 -6.850) 7.084 3.111 ( 0.000 -6.247 0.381) 6.258 3.412 ( -0.000 0.879 1.930) 2.121 ======================= Grid point 310 (56/56) ======================= q-point: (-0.27 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.61e-05 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 1.121 0.421 -0.000) 1.198 0.858 ( 0.834 1.673 0.000) 1.869 0.874 ( 0.430 -0.498 -0.000) 0.658 1.493 ( -0.153 2.601 0.000) 2.606 1.560 ( 4.993 -3.688 -0.000) 6.207 1.563 ( 4.392 7.285 0.000) 8.506 1.735 ( -8.093 -4.433 -0.000) 9.227 2.065 ( -9.529 8.090 0.000) 12.500 2.703 ( 3.069 -6.046 -0.000) 6.780 2.962 ( 0.546 6.570 0.000) 6.593 3.048 ( -1.229 -6.580 -0.000) 6.694 3.416 ( 2.747 0.492 -0.000) 2.791 =================== 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 3/15972 10.0 8.533 8.533 8.533 0.000 -0.000 -0.000 3/15972 20.0 2.474 2.474 2.474 0.000 -0.000 -0.000 3/15972 30.0 1.770 1.770 1.770 0.000 -0.000 -0.000 3/15972 40.0 1.480 1.480 1.480 0.000 -0.000 -0.000 3/15972 50.0 1.285 1.285 1.285 0.000 -0.000 -0.000 3/15972 60.0 1.133 1.133 1.133 0.000 -0.000 -0.000 3/15972 70.0 1.010 1.010 1.010 0.000 -0.000 -0.000 3/15972 80.0 0.909 0.909 0.909 0.000 -0.000 -0.000 3/15972 90.0 0.825 0.825 0.825 0.000 -0.000 -0.000 3/15972 100.0 0.754 0.754 0.754 0.000 -0.000 -0.000 3/15972 110.0 0.693 0.693 0.693 0.000 -0.000 -0.000 3/15972 120.0 0.641 0.641 0.641 0.000 -0.000 -0.000 3/15972 130.0 0.596 0.596 0.596 0.000 -0.000 -0.000 3/15972 140.0 0.557 0.557 0.557 0.000 -0.000 -0.000 3/15972 150.0 0.522 0.522 0.522 0.000 -0.000 -0.000 3/15972 160.0 0.492 0.492 0.492 0.000 -0.000 -0.000 3/15972 170.0 0.464 0.464 0.464 0.000 -0.000 -0.000 3/15972 180.0 0.440 0.440 0.440 0.000 -0.000 -0.000 3/15972 190.0 0.418 0.418 0.418 0.000 -0.000 -0.000 3/15972 200.0 0.398 0.398 0.398 0.000 -0.000 -0.000 3/15972 210.0 0.379 0.379 0.379 0.000 -0.000 -0.000 3/15972 220.0 0.363 0.363 0.363 0.000 -0.000 -0.000 3/15972 230.0 0.347 0.347 0.347 0.000 -0.000 -0.000 3/15972 240.0 0.333 0.333 0.333 0.000 -0.000 -0.000 3/15972 250.0 0.320 0.320 0.320 0.000 -0.000 -0.000 3/15972 260.0 0.308 0.308 0.308 0.000 -0.000 -0.000 3/15972 270.0 0.297 0.297 0.297 0.000 -0.000 -0.000 3/15972 280.0 0.287 0.287 0.287 0.000 -0.000 -0.000 3/15972 290.0 0.277 0.277 0.277 0.000 -0.000 -0.000 3/15972 300.0 0.268 0.268 0.268 0.000 -0.000 -0.000 3/15972 310.0 0.259 0.259 0.259 0.000 -0.000 -0.000 3/15972 320.0 0.252 0.252 0.252 0.000 -0.000 -0.000 3/15972 330.0 0.244 0.244 0.244 0.000 -0.000 -0.000 3/15972 340.0 0.237 0.237 0.237 0.000 -0.000 -0.000 3/15972 350.0 0.230 0.230 0.230 0.000 -0.000 -0.000 3/15972 360.0 0.224 0.224 0.224 0.000 -0.000 -0.000 3/15972 370.0 0.218 0.218 0.218 0.000 -0.000 -0.000 3/15972 380.0 0.212 0.212 0.212 0.000 -0.000 -0.000 3/15972 390.0 0.207 0.207 0.207 0.000 -0.000 -0.000 3/15972 400.0 0.202 0.202 0.202 0.000 -0.000 -0.000 3/15972 410.0 0.197 0.197 0.197 0.000 -0.000 -0.000 3/15972 420.0 0.192 0.192 0.192 0.000 -0.000 -0.000 3/15972 430.0 0.188 0.188 0.188 0.000 -0.000 -0.000 3/15972 440.0 0.184 0.184 0.184 0.000 -0.000 -0.000 3/15972 450.0 0.180 0.180 0.180 0.000 -0.000 -0.000 3/15972 460.0 0.176 0.176 0.176 0.000 -0.000 -0.000 3/15972 470.0 0.172 0.172 0.172 0.000 -0.000 -0.000 3/15972 480.0 0.168 0.168 0.168 0.000 -0.000 -0.000 3/15972 490.0 0.165 0.165 0.165 0.000 -0.000 -0.000 3/15972 500.0 0.162 0.162 0.162 0.000 -0.000 -0.000 3/15972 510.0 0.159 0.159 0.159 0.000 -0.000 -0.000 3/15972 520.0 0.156 0.156 0.156 0.000 -0.000 -0.000 3/15972 530.0 0.153 0.153 0.153 0.000 -0.000 -0.000 3/15972 540.0 0.150 0.150 0.150 0.000 -0.000 -0.000 3/15972 550.0 0.147 0.147 0.147 0.000 -0.000 -0.000 3/15972 560.0 0.145 0.145 0.145 0.000 -0.000 -0.000 3/15972 570.0 0.142 0.142 0.142 0.000 -0.000 -0.000 3/15972 580.0 0.140 0.140 0.140 0.000 -0.000 -0.000 3/15972 590.0 0.137 0.137 0.137 0.000 -0.000 -0.000 3/15972 600.0 0.135 0.135 0.135 0.000 -0.000 -0.000 3/15972 610.0 0.133 0.133 0.133 0.000 -0.000 -0.000 3/15972 620.0 0.131 0.131 0.131 0.000 -0.000 -0.000 3/15972 630.0 0.129 0.129 0.129 0.000 -0.000 -0.000 3/15972 640.0 0.127 0.127 0.127 0.000 -0.000 -0.000 3/15972 650.0 0.125 0.125 0.125 0.000 -0.000 -0.000 3/15972 660.0 0.123 0.123 0.123 0.000 -0.000 -0.000 3/15972 670.0 0.121 0.121 0.121 0.000 -0.000 -0.000 3/15972 680.0 0.119 0.119 0.119 0.000 -0.000 -0.000 3/15972 690.0 0.117 0.117 0.117 0.000 -0.000 -0.000 3/15972 700.0 0.116 0.116 0.116 0.000 -0.000 -0.000 3/15972 710.0 0.114 0.114 0.114 0.000 -0.000 -0.000 3/15972 720.0 0.113 0.113 0.113 0.000 -0.000 -0.000 3/15972 730.0 0.111 0.111 0.111 0.000 -0.000 -0.000 3/15972 740.0 0.110 0.110 0.110 0.000 -0.000 -0.000 3/15972 750.0 0.108 0.108 0.108 0.000 -0.000 -0.000 3/15972 760.0 0.107 0.107 0.107 0.000 -0.000 -0.000 3/15972 770.0 0.105 0.105 0.105 0.000 -0.000 -0.000 3/15972 780.0 0.104 0.104 0.104 0.000 -0.000 -0.000 3/15972 790.0 0.103 0.103 0.103 0.000 -0.000 -0.000 3/15972 800.0 0.101 0.101 0.101 0.000 -0.000 -0.000 3/15972 810.0 0.100 0.100 0.100 0.000 -0.000 -0.000 3/15972 820.0 0.099 0.099 0.099 0.000 -0.000 -0.000 3/15972 830.0 0.098 0.098 0.098 0.000 -0.000 -0.000 3/15972 840.0 0.097 0.097 0.097 0.000 -0.000 -0.000 3/15972 850.0 0.095 0.095 0.095 0.000 -0.000 -0.000 3/15972 860.0 0.094 0.094 0.094 0.000 -0.000 -0.000 3/15972 870.0 0.093 0.093 0.093 0.000 -0.000 -0.000 3/15972 880.0 0.092 0.092 0.092 0.000 -0.000 -0.000 3/15972 890.0 0.091 0.091 0.091 0.000 -0.000 -0.000 3/15972 900.0 0.090 0.090 0.090 0.000 -0.000 -0.000 3/15972 910.0 0.089 0.089 0.089 0.000 -0.000 -0.000 3/15972 920.0 0.088 0.088 0.088 0.000 -0.000 -0.000 3/15972 930.0 0.087 0.087 0.087 0.000 -0.000 -0.000 3/15972 940.0 0.086 0.086 0.086 0.000 -0.000 -0.000 3/15972 950.0 0.085 0.085 0.085 0.000 -0.000 -0.000 3/15972 960.0 0.084 0.084 0.084 0.000 -0.000 -0.000 3/15972 970.0 0.084 0.084 0.084 0.000 -0.000 -0.000 3/15972 980.0 0.083 0.083 0.083 0.000 -0.000 -0.000 3/15972 990.0 0.082 0.082 0.082 0.000 -0.000 -0.000 3/15972 1000.0 0.081 0.081 0.081 0.000 -0.000 -0.000 3/15972 Thermal conductivity related properties were written into "kappa-m111111.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:05:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|