----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:23:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 3.883388580000000 3.883388580000000 b 3.883388580000000 0.000000000000000 3.883388580000000 c 3.883388580000000 3.883388580000000 0.000000000000000 Atomic positions (fractional): *1 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 2 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 *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 7.766777160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.766777160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.766777160000000 Atomic positions (fractional): *1 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 1 2 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 2 3 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 1 4 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 2 5 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 1 6 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 2 7 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 1 8 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 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 15.533554320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.533554320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.533554320000000 Atomic positions (fractional): *1 Sr 0.12500000000000 0.12500000000000 0.37500000000000 87.620 > 1 2 Sr 0.62500000000000 0.12500000000000 0.37500000000000 87.620 > 1 3 Sr 0.12500000000000 0.62500000000000 0.37500000000000 87.620 > 1 4 Sr 0.62500000000000 0.62500000000000 0.37500000000000 87.620 > 1 5 Sr 0.12500000000000 0.12500000000000 0.87500000000000 87.620 > 1 6 Sr 0.62500000000000 0.12500000000000 0.87500000000000 87.620 > 1 7 Sr 0.12500000000000 0.62500000000000 0.87500000000000 87.620 > 1 8 Sr 0.62500000000000 0.62500000000000 0.87500000000000 87.620 > 1 9 Sr 0.12500000000000 0.37500000000000 0.37500000000000 87.620 > 2 10 Sr 0.62500000000000 0.37500000000000 0.37500000000000 87.620 > 2 11 Sr 0.12500000000000 0.87500000000000 0.37500000000000 87.620 > 2 12 Sr 0.62500000000000 0.87500000000000 0.37500000000000 87.620 > 2 13 Sr 0.12500000000000 0.37500000000000 0.87500000000000 87.620 > 2 14 Sr 0.62500000000000 0.37500000000000 0.87500000000000 87.620 > 2 15 Sr 0.12500000000000 0.87500000000000 0.87500000000000 87.620 > 2 16 Sr 0.62500000000000 0.87500000000000 0.87500000000000 87.620 > 2 17 Sr 0.12500000000000 0.37500000000000 0.12500000000000 87.620 > 1 18 Sr 0.62500000000000 0.37500000000000 0.12500000000000 87.620 > 1 19 Sr 0.12500000000000 0.87500000000000 0.12500000000000 87.620 > 1 20 Sr 0.62500000000000 0.87500000000000 0.12500000000000 87.620 > 1 21 Sr 0.12500000000000 0.37500000000000 0.62500000000000 87.620 > 1 22 Sr 0.62500000000000 0.37500000000000 0.62500000000000 87.620 > 1 23 Sr 0.12500000000000 0.87500000000000 0.62500000000000 87.620 > 1 24 Sr 0.62500000000000 0.87500000000000 0.62500000000000 87.620 > 1 25 Sr 0.12500000000000 0.12500000000000 0.12500000000000 87.620 > 2 26 Sr 0.62500000000000 0.12500000000000 0.12500000000000 87.620 > 2 27 Sr 0.12500000000000 0.62500000000000 0.12500000000000 87.620 > 2 28 Sr 0.62500000000000 0.62500000000000 0.12500000000000 87.620 > 2 29 Sr 0.12500000000000 0.12500000000000 0.62500000000000 87.620 > 2 30 Sr 0.62500000000000 0.12500000000000 0.62500000000000 87.620 > 2 31 Sr 0.12500000000000 0.62500000000000 0.62500000000000 87.620 > 2 32 Sr 0.62500000000000 0.62500000000000 0.62500000000000 87.620 > 2 33 Sr 0.37500000000000 0.12500000000000 0.12500000000000 87.620 > 1 34 Sr 0.87500000000000 0.12500000000000 0.12500000000000 87.620 > 1 35 Sr 0.37500000000000 0.62500000000000 0.12500000000000 87.620 > 1 36 Sr 0.87500000000000 0.62500000000000 0.12500000000000 87.620 > 1 37 Sr 0.37500000000000 0.12500000000000 0.62500000000000 87.620 > 1 38 Sr 0.87500000000000 0.12500000000000 0.62500000000000 87.620 > 1 39 Sr 0.37500000000000 0.62500000000000 0.62500000000000 87.620 > 1 40 Sr 0.87500000000000 0.62500000000000 0.62500000000000 87.620 > 1 41 Sr 0.37500000000000 0.37500000000000 0.12500000000000 87.620 > 2 42 Sr 0.87500000000000 0.37500000000000 0.12500000000000 87.620 > 2 43 Sr 0.37500000000000 0.87500000000000 0.12500000000000 87.620 > 2 44 Sr 0.87500000000000 0.87500000000000 0.12500000000000 87.620 > 2 45 Sr 0.37500000000000 0.37500000000000 0.62500000000000 87.620 > 2 46 Sr 0.87500000000000 0.37500000000000 0.62500000000000 87.620 > 2 47 Sr 0.37500000000000 0.87500000000000 0.62500000000000 87.620 > 2 48 Sr 0.87500000000000 0.87500000000000 0.62500000000000 87.620 > 2 49 Sr 0.37500000000000 0.37500000000000 0.37500000000000 87.620 > 1 50 Sr 0.87500000000000 0.37500000000000 0.37500000000000 87.620 > 1 51 Sr 0.37500000000000 0.87500000000000 0.37500000000000 87.620 > 1 52 Sr 0.87500000000000 0.87500000000000 0.37500000000000 87.620 > 1 53 Sr 0.37500000000000 0.37500000000000 0.87500000000000 87.620 > 1 54 Sr 0.87500000000000 0.37500000000000 0.87500000000000 87.620 > 1 55 Sr 0.37500000000000 0.87500000000000 0.87500000000000 87.620 > 1 56 Sr 0.87500000000000 0.87500000000000 0.87500000000000 87.620 > 1 57 Sr 0.37500000000000 0.12500000000000 0.37500000000000 87.620 > 2 58 Sr 0.87500000000000 0.12500000000000 0.37500000000000 87.620 > 2 59 Sr 0.37500000000000 0.62500000000000 0.37500000000000 87.620 > 2 60 Sr 0.87500000000000 0.62500000000000 0.37500000000000 87.620 > 2 61 Sr 0.37500000000000 0.12500000000000 0.87500000000000 87.620 > 2 62 Sr 0.87500000000000 0.12500000000000 0.87500000000000 87.620 > 2 63 Sr 0.37500000000000 0.62500000000000 0.87500000000000 87.620 > 2 64 Sr 0.87500000000000 0.62500000000000 0.87500000000000 87.620 > 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 ---------------------------- 22.9382390 0.0000000 0.0000000 0.0000000 22.9382390 0.0000000 0.0000000 0.0000000 22.9382390 -------------------------- Born effective charges -------------------------- 1 Sr 2.5072542 0.0000000 0.0000000 0.0000000 2.5072542 0.0000000 0.0000000 0.0000000 2.5072542 2 Sr 2.5072542 0.0000000 0.0000000 0.0000000 2.5072542 0.0000000 0.0000000 0.0000000 2.5072542 3 Sb -4.3346727 0.0000000 0.0000000 0.0000000 -4.3346727 0.0000000 0.0000000 0.0000000 -4.3346727 4 Au -0.6798358 0.0000000 0.0000000 0.0000000 -0.6798358 0.0000000 0.0000000 0.0000000 -0.6798358 ---------------------------------------------------------------------------- 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: 0.031 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.034 --------------------------------- 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 04:23:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:23:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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 3.883388580000000 3.883388580000000 b 3.883388580000000 0.000000000000000 3.883388580000000 c 3.883388580000000 3.883388580000000 0.000000000000000 Atomic positions (fractional): 1 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 2 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 3 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 4 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.533554320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.533554320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.533554320000000 Atomic positions (fractional): 1 Sr 0.12500000000000 0.12500000000000 0.37500000000000 87.620 > 1 2 Sr 0.62500000000000 0.12500000000000 0.37500000000000 87.620 > 1 3 Sr 0.12500000000000 0.62500000000000 0.37500000000000 87.620 > 1 4 Sr 0.62500000000000 0.62500000000000 0.37500000000000 87.620 > 1 5 Sr 0.12500000000000 0.12500000000000 0.87500000000000 87.620 > 1 6 Sr 0.62500000000000 0.12500000000000 0.87500000000000 87.620 > 1 7 Sr 0.12500000000000 0.62500000000000 0.87500000000000 87.620 > 1 8 Sr 0.62500000000000 0.62500000000000 0.87500000000000 87.620 > 1 9 Sr 0.12500000000000 0.37500000000000 0.37500000000000 87.620 > 9 10 Sr 0.62500000000000 0.37500000000000 0.37500000000000 87.620 > 9 11 Sr 0.12500000000000 0.87500000000000 0.37500000000000 87.620 > 9 12 Sr 0.62500000000000 0.87500000000000 0.37500000000000 87.620 > 9 13 Sr 0.12500000000000 0.37500000000000 0.87500000000000 87.620 > 9 14 Sr 0.62500000000000 0.37500000000000 0.87500000000000 87.620 > 9 15 Sr 0.12500000000000 0.87500000000000 0.87500000000000 87.620 > 9 16 Sr 0.62500000000000 0.87500000000000 0.87500000000000 87.620 > 9 17 Sr 0.12500000000000 0.37500000000000 0.12500000000000 87.620 > 1 18 Sr 0.62500000000000 0.37500000000000 0.12500000000000 87.620 > 1 19 Sr 0.12500000000000 0.87500000000000 0.12500000000000 87.620 > 1 20 Sr 0.62500000000000 0.87500000000000 0.12500000000000 87.620 > 1 21 Sr 0.12500000000000 0.37500000000000 0.62500000000000 87.620 > 1 22 Sr 0.62500000000000 0.37500000000000 0.62500000000000 87.620 > 1 23 Sr 0.12500000000000 0.87500000000000 0.62500000000000 87.620 > 1 24 Sr 0.62500000000000 0.87500000000000 0.62500000000000 87.620 > 1 25 Sr 0.12500000000000 0.12500000000000 0.12500000000000 87.620 > 9 26 Sr 0.62500000000000 0.12500000000000 0.12500000000000 87.620 > 9 27 Sr 0.12500000000000 0.62500000000000 0.12500000000000 87.620 > 9 28 Sr 0.62500000000000 0.62500000000000 0.12500000000000 87.620 > 9 29 Sr 0.12500000000000 0.12500000000000 0.62500000000000 87.620 > 9 30 Sr 0.62500000000000 0.12500000000000 0.62500000000000 87.620 > 9 31 Sr 0.12500000000000 0.62500000000000 0.62500000000000 87.620 > 9 32 Sr 0.62500000000000 0.62500000000000 0.62500000000000 87.620 > 9 33 Sr 0.37500000000000 0.12500000000000 0.12500000000000 87.620 > 1 34 Sr 0.87500000000000 0.12500000000000 0.12500000000000 87.620 > 1 35 Sr 0.37500000000000 0.62500000000000 0.12500000000000 87.620 > 1 36 Sr 0.87500000000000 0.62500000000000 0.12500000000000 87.620 > 1 37 Sr 0.37500000000000 0.12500000000000 0.62500000000000 87.620 > 1 38 Sr 0.87500000000000 0.12500000000000 0.62500000000000 87.620 > 1 39 Sr 0.37500000000000 0.62500000000000 0.62500000000000 87.620 > 1 40 Sr 0.87500000000000 0.62500000000000 0.62500000000000 87.620 > 1 41 Sr 0.37500000000000 0.37500000000000 0.12500000000000 87.620 > 9 42 Sr 0.87500000000000 0.37500000000000 0.12500000000000 87.620 > 9 43 Sr 0.37500000000000 0.87500000000000 0.12500000000000 87.620 > 9 44 Sr 0.87500000000000 0.87500000000000 0.12500000000000 87.620 > 9 45 Sr 0.37500000000000 0.37500000000000 0.62500000000000 87.620 > 9 46 Sr 0.87500000000000 0.37500000000000 0.62500000000000 87.620 > 9 47 Sr 0.37500000000000 0.87500000000000 0.62500000000000 87.620 > 9 48 Sr 0.87500000000000 0.87500000000000 0.62500000000000 87.620 > 9 49 Sr 0.37500000000000 0.37500000000000 0.37500000000000 87.620 > 1 50 Sr 0.87500000000000 0.37500000000000 0.37500000000000 87.620 > 1 51 Sr 0.37500000000000 0.87500000000000 0.37500000000000 87.620 > 1 52 Sr 0.87500000000000 0.87500000000000 0.37500000000000 87.620 > 1 53 Sr 0.37500000000000 0.37500000000000 0.87500000000000 87.620 > 1 54 Sr 0.87500000000000 0.37500000000000 0.87500000000000 87.620 > 1 55 Sr 0.37500000000000 0.87500000000000 0.87500000000000 87.620 > 1 56 Sr 0.87500000000000 0.87500000000000 0.87500000000000 87.620 > 1 57 Sr 0.37500000000000 0.12500000000000 0.37500000000000 87.620 > 9 58 Sr 0.87500000000000 0.12500000000000 0.37500000000000 87.620 > 9 59 Sr 0.37500000000000 0.62500000000000 0.37500000000000 87.620 > 9 60 Sr 0.87500000000000 0.62500000000000 0.37500000000000 87.620 > 9 61 Sr 0.37500000000000 0.12500000000000 0.87500000000000 87.620 > 9 62 Sr 0.87500000000000 0.12500000000000 0.87500000000000 87.620 > 9 63 Sr 0.37500000000000 0.62500000000000 0.87500000000000 87.620 > 9 64 Sr 0.87500000000000 0.62500000000000 0.87500000000000 87.620 > 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 ---------------------------- 22.9382390 0.0000000 0.0000000 0.0000000 22.9382390 0.0000000 0.0000000 0.0000000 22.9382390 -------------------------- Born effective charges -------------------------- 1 Sr 2.5072542 0.0000000 0.0000000 0.0000000 2.5072542 0.0000000 0.0000000 0.0000000 2.5072542 2 Sr 2.5072542 0.0000000 0.0000000 0.0000000 2.5072542 0.0000000 0.0000000 0.0000000 2.5072542 3 Sb -4.3346727 0.0000000 0.0000000 0.0000000 -4.3346727 0.0000000 0.0000000 0.0000000 -4.3346727 4 Au -0.6798358 0.0000000 0.0000000 0.0000000 -0.6798358 0.0000000 0.0000000 0.0000000 -0.6798358 ---------------------------------------------------------------------------- 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 (xxz) -0.00000000 (xxz) -0.00000000 (xzx) 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 2026-01-09 04:23:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:23:57]------------------------- 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 3.883388580000000 3.883388580000000 b 3.883388580000000 0.000000000000000 3.883388580000000 c 3.883388580000000 3.883388580000000 0.000000000000000 Atomic positions (fractional): 1 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 2 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 3 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 4 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.533554320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.533554320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.533554320000000 Atomic positions (fractional): 1 Sr 0.12500000000000 0.12500000000000 0.37500000000000 87.620 > 1 2 Sr 0.62500000000000 0.12500000000000 0.37500000000000 87.620 > 1 3 Sr 0.12500000000000 0.62500000000000 0.37500000000000 87.620 > 1 4 Sr 0.62500000000000 0.62500000000000 0.37500000000000 87.620 > 1 5 Sr 0.12500000000000 0.12500000000000 0.87500000000000 87.620 > 1 6 Sr 0.62500000000000 0.12500000000000 0.87500000000000 87.620 > 1 7 Sr 0.12500000000000 0.62500000000000 0.87500000000000 87.620 > 1 8 Sr 0.62500000000000 0.62500000000000 0.87500000000000 87.620 > 1 9 Sr 0.12500000000000 0.37500000000000 0.37500000000000 87.620 > 9 10 Sr 0.62500000000000 0.37500000000000 0.37500000000000 87.620 > 9 11 Sr 0.12500000000000 0.87500000000000 0.37500000000000 87.620 > 9 12 Sr 0.62500000000000 0.87500000000000 0.37500000000000 87.620 > 9 13 Sr 0.12500000000000 0.37500000000000 0.87500000000000 87.620 > 9 14 Sr 0.62500000000000 0.37500000000000 0.87500000000000 87.620 > 9 15 Sr 0.12500000000000 0.87500000000000 0.87500000000000 87.620 > 9 16 Sr 0.62500000000000 0.87500000000000 0.87500000000000 87.620 > 9 17 Sr 0.12500000000000 0.37500000000000 0.12500000000000 87.620 > 1 18 Sr 0.62500000000000 0.37500000000000 0.12500000000000 87.620 > 1 19 Sr 0.12500000000000 0.87500000000000 0.12500000000000 87.620 > 1 20 Sr 0.62500000000000 0.87500000000000 0.12500000000000 87.620 > 1 21 Sr 0.12500000000000 0.37500000000000 0.62500000000000 87.620 > 1 22 Sr 0.62500000000000 0.37500000000000 0.62500000000000 87.620 > 1 23 Sr 0.12500000000000 0.87500000000000 0.62500000000000 87.620 > 1 24 Sr 0.62500000000000 0.87500000000000 0.62500000000000 87.620 > 1 25 Sr 0.12500000000000 0.12500000000000 0.12500000000000 87.620 > 9 26 Sr 0.62500000000000 0.12500000000000 0.12500000000000 87.620 > 9 27 Sr 0.12500000000000 0.62500000000000 0.12500000000000 87.620 > 9 28 Sr 0.62500000000000 0.62500000000000 0.12500000000000 87.620 > 9 29 Sr 0.12500000000000 0.12500000000000 0.62500000000000 87.620 > 9 30 Sr 0.62500000000000 0.12500000000000 0.62500000000000 87.620 > 9 31 Sr 0.12500000000000 0.62500000000000 0.62500000000000 87.620 > 9 32 Sr 0.62500000000000 0.62500000000000 0.62500000000000 87.620 > 9 33 Sr 0.37500000000000 0.12500000000000 0.12500000000000 87.620 > 1 34 Sr 0.87500000000000 0.12500000000000 0.12500000000000 87.620 > 1 35 Sr 0.37500000000000 0.62500000000000 0.12500000000000 87.620 > 1 36 Sr 0.87500000000000 0.62500000000000 0.12500000000000 87.620 > 1 37 Sr 0.37500000000000 0.12500000000000 0.62500000000000 87.620 > 1 38 Sr 0.87500000000000 0.12500000000000 0.62500000000000 87.620 > 1 39 Sr 0.37500000000000 0.62500000000000 0.62500000000000 87.620 > 1 40 Sr 0.87500000000000 0.62500000000000 0.62500000000000 87.620 > 1 41 Sr 0.37500000000000 0.37500000000000 0.12500000000000 87.620 > 9 42 Sr 0.87500000000000 0.37500000000000 0.12500000000000 87.620 > 9 43 Sr 0.37500000000000 0.87500000000000 0.12500000000000 87.620 > 9 44 Sr 0.87500000000000 0.87500000000000 0.12500000000000 87.620 > 9 45 Sr 0.37500000000000 0.37500000000000 0.62500000000000 87.620 > 9 46 Sr 0.87500000000000 0.37500000000000 0.62500000000000 87.620 > 9 47 Sr 0.37500000000000 0.87500000000000 0.62500000000000 87.620 > 9 48 Sr 0.87500000000000 0.87500000000000 0.62500000000000 87.620 > 9 49 Sr 0.37500000000000 0.37500000000000 0.37500000000000 87.620 > 1 50 Sr 0.87500000000000 0.37500000000000 0.37500000000000 87.620 > 1 51 Sr 0.37500000000000 0.87500000000000 0.37500000000000 87.620 > 1 52 Sr 0.87500000000000 0.87500000000000 0.37500000000000 87.620 > 1 53 Sr 0.37500000000000 0.37500000000000 0.87500000000000 87.620 > 1 54 Sr 0.87500000000000 0.37500000000000 0.87500000000000 87.620 > 1 55 Sr 0.37500000000000 0.87500000000000 0.87500000000000 87.620 > 1 56 Sr 0.87500000000000 0.87500000000000 0.87500000000000 87.620 > 1 57 Sr 0.37500000000000 0.12500000000000 0.37500000000000 87.620 > 9 58 Sr 0.87500000000000 0.12500000000000 0.37500000000000 87.620 > 9 59 Sr 0.37500000000000 0.62500000000000 0.37500000000000 87.620 > 9 60 Sr 0.87500000000000 0.62500000000000 0.37500000000000 87.620 > 9 61 Sr 0.37500000000000 0.12500000000000 0.87500000000000 87.620 > 9 62 Sr 0.87500000000000 0.12500000000000 0.87500000000000 87.620 > 9 63 Sr 0.37500000000000 0.62500000000000 0.87500000000000 87.620 > 9 64 Sr 0.87500000000000 0.62500000000000 0.87500000000000 87.620 > 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 ---------------------------- 22.9382390 0.0000000 0.0000000 0.0000000 22.9382390 0.0000000 0.0000000 0.0000000 22.9382390 -------------------------- Born effective charges -------------------------- 1 Sr 2.5072542 0.0000000 0.0000000 0.0000000 2.5072542 0.0000000 0.0000000 0.0000000 2.5072542 2 Sr 2.5072542 0.0000000 0.0000000 0.0000000 2.5072542 0.0000000 0.0000000 0.0000000 2.5072542 3 Sb -4.3346727 0.0000000 0.0000000 0.0000000 -4.3346727 0.0000000 0.0000000 0.0000000 -4.3346727 4 Au -0.6798358 0.0000000 0.0000000 0.0000000 -0.6798358 0.0000000 0.0000000 0.0000000 -0.6798358 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxz) -0.00000000 (xxz) -0.00000000 (xzx) 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: 0.85, Number of G-points: 307, Lambda: 0.42 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: 6.10e-05 6.10e-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 0.585 ( 0.000 0.000 0.000) 0.000 0.585 ( 0.000 0.000 0.000) 0.000 0.585 ( 0.000 0.000 0.000) 0.000 3.208 ( 0.000 0.000 0.000) 0.000 3.208 ( 0.000 0.000 0.000) 0.000 3.208 ( 0.000 0.000 0.000) 0.000 3.683 ( 0.000 0.000 0.000) 0.000 3.683 ( 0.000 0.000 0.000) 0.000 3.683 ( 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: 6.10e-05 6.10e-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| 0.360 ( -8.006 8.006 8.006) 13.868 0.360 ( -8.006 8.006 8.006) 13.868 0.510 ( -7.878 7.878 7.878) 13.645 0.740 ( -8.312 8.312 8.312) 14.397 0.740 ( -8.312 8.312 8.312) 14.397 0.886 ( -17.044 17.044 17.044) 29.520 3.223 ( -0.580 0.580 0.580) 1.004 3.223 ( -0.580 0.580 0.580) 1.004 3.542 ( 5.579 -5.579 -5.579) 9.664 3.686 ( -0.273 0.273 0.273) 0.472 3.686 ( -0.273 0.273 0.273) 0.472 4.004 ( -3.339 3.339 3.339) 5.784 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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 ( -4.123 4.123 4.123) 7.141 0.565 ( -4.123 4.123 4.123) 7.141 0.718 ( -4.893 4.893 4.893) 8.475 1.085 ( -10.210 10.210 10.210) 17.685 1.085 ( -10.210 10.210 10.210) 17.685 1.522 ( -17.416 17.416 17.416) 30.165 3.221 ( 1.004 -1.004 -1.004) 1.739 3.221 ( 1.004 -1.004 -1.004) 1.739 3.362 ( 4.295 -4.295 -4.295) 7.439 3.708 ( -1.001 1.001 1.001) 1.733 3.708 ( -1.001 1.001 1.001) 1.733 4.064 ( 0.332 -0.332 -0.332) 0.576 ======================= Grid point 3 (4/56) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.665 ( -1.657 1.657 1.657) 2.871 0.665 ( -1.657 1.657 1.657) 2.871 0.862 ( -3.297 3.297 3.297) 5.710 1.418 ( -8.546 8.546 8.546) 14.802 1.418 ( -8.546 8.546 8.546) 14.802 2.069 ( -13.631 13.631 13.631) 23.609 3.149 ( 2.953 -2.953 -2.953) 5.114 3.149 ( 2.953 -2.953 -2.953) 5.114 3.259 ( 1.409 -1.409 -1.409) 2.440 3.746 ( -0.969 0.969 0.969) 1.678 3.746 ( -0.969 0.969 0.969) 1.678 3.969 ( 5.038 -5.038 -5.038) 8.725 ======================= Grid point 4 (5/56) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.693 ( -0.127 0.127 0.127) 0.220 0.693 ( -0.127 0.127 0.127) 0.220 0.953 ( -1.970 1.970 1.970) 3.412 1.678 ( -6.140 6.140 6.140) 10.634 1.678 ( -6.140 6.140 6.140) 10.634 2.490 ( -10.743 10.743 10.743) 18.607 3.033 ( 3.329 -3.329 -3.329) 5.767 3.033 ( 3.329 -3.329 -3.329) 5.767 3.249 ( -0.193 0.193 0.193) 0.335 3.730 ( 7.976 -7.976 -7.976) 13.815 3.768 ( -0.287 0.287 0.287) 0.497 3.768 ( -0.287 0.287 0.287) 0.497 ======================= Grid point 5 (6/56) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.689 ( 0.164 -0.164 -0.164) 0.284 0.689 ( 0.164 -0.164 -0.164) 0.284 1.001 ( -0.691 0.691 0.691) 1.196 1.834 ( -2.435 2.435 2.435) 4.217 1.834 ( -2.435 2.435 2.435) 4.217 2.849 ( -9.759 9.759 9.759) 16.903 2.940 ( 1.565 -1.565 -1.565) 2.710 2.940 ( 1.565 -1.565 -1.565) 2.710 3.176 ( 5.912 -5.912 -5.912) 10.241 3.504 ( 3.125 -3.125 -3.125) 5.413 3.771 ( 0.015 -0.015 -0.015) 0.026 3.771 ( 0.015 -0.015 -0.015) 0.026 ======================= Grid point 12 (7/56) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.411 ( 0.000 -0.000 15.045) 15.045 0.411 ( 0.000 -0.000 15.045) 15.045 0.484 ( 0.000 -0.000 7.388) 7.388 0.748 ( 0.000 -0.000 12.132) 12.132 0.748 ( 0.000 -0.000 12.132) 12.132 1.063 ( 0.000 -0.000 35.280) 35.280 3.112 ( -0.000 0.000 -7.185) 7.185 3.112 ( -0.000 0.000 -7.185) 7.185 3.589 ( -0.000 0.000 -8.011) 8.011 3.761 ( 0.000 -0.000 5.541) 5.541 3.761 ( 0.000 -0.000 5.541) 5.541 4.000 ( 0.000 -0.000 7.556) 7.556 ======================= Grid point 13 (8/56) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.534 ( -1.093 1.093 6.297) 6.484 0.597 ( -2.041 2.041 9.279) 9.718 0.667 ( -4.760 4.760 6.192) 9.146 0.985 ( -6.819 6.819 12.398) 15.707 1.006 ( -8.099 8.099 12.050) 16.625 1.546 ( -6.195 6.195 31.077) 32.289 3.045 ( -2.133 2.133 -9.284) 9.762 3.080 ( -4.066 4.066 -11.007) 12.419 3.501 ( -2.274 2.274 -11.515) 11.956 3.714 ( 7.934 -7.934 11.074) 15.765 3.817 ( 1.034 -1.034 5.980) 6.157 4.104 ( 0.340 -0.340 5.163) 5.186 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.617 ( -1.598 1.598 2.181) 3.141 0.705 ( -0.383 0.383 4.528) 4.561 0.815 ( -3.537 3.537 2.908) 5.786 1.303 ( -8.586 8.586 9.539) 15.441 1.330 ( -8.427 8.427 8.698) 14.755 2.027 ( -7.761 7.761 21.927) 24.521 2.982 ( -2.308 2.308 -10.583) 11.075 3.019 ( -2.580 2.580 -11.881) 12.429 3.416 ( -1.540 1.540 -10.523) 10.746 3.700 ( 4.390 -4.390 10.269) 12.000 3.849 ( 1.779 -1.779 5.041) 5.634 4.073 ( 5.302 -5.302 0.848) 7.546 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.659 ( -0.926 0.926 0.189) 1.324 0.729 ( 0.860 -0.860 0.983) 1.563 0.908 ( -2.897 2.897 0.311) 4.108 1.588 ( -7.407 7.407 6.580) 12.370 1.592 ( -6.816 6.816 5.479) 11.088 2.409 ( -7.807 7.807 12.448) 16.639 2.909 ( -1.859 1.859 -9.649) 10.001 2.941 ( -2.156 2.156 -10.674) 11.101 3.344 ( -0.924 0.924 -6.387) 6.519 3.713 ( 3.140 -3.140 5.198) 6.836 3.849 ( 2.312 -2.312 3.224) 4.591 3.897 ( 8.337 -8.337 -1.182) 11.850 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.676 ( -0.542 0.542 0.262) 0.810 0.702 ( 0.970 -0.970 -1.139) 1.783 0.961 ( -2.214 2.214 -1.426) 3.440 1.770 ( -4.401 4.401 1.732) 6.460 1.785 ( -4.314 4.314 2.663) 6.657 2.678 ( -7.867 7.867 -1.703) 11.255 2.863 ( -2.354 2.354 -5.650) 6.558 2.901 ( -3.164 3.164 -1.351) 4.675 3.268 ( 3.128 -3.128 -6.390) 7.772 3.612 ( 6.124 -6.124 0.627) 8.684 3.781 ( 2.559 -2.559 3.571) 5.084 3.821 ( 2.293 -2.293 1.524) 3.583 ======================= Grid point 17 (12/56) ======================= q-point: (-0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.670 ( 0.096 -0.096 -1.987) 1.991 0.698 ( -0.509 0.509 1.531) 1.692 0.976 ( -1.067 1.067 -2.603) 3.008 1.820 ( -0.436 0.436 -3.435) 3.490 1.837 ( 0.198 -0.198 -2.159) 2.177 2.699 ( -4.833 4.833 -12.980) 14.670 2.905 ( -3.969 3.969 0.300) 5.620 2.996 ( 6.468 -6.468 -7.830) 12.041 3.152 ( -5.495 5.495 10.041) 12.697 3.552 ( 1.991 -1.991 3.538) 4.522 3.784 ( 1.712 -1.712 0.184) 2.428 3.787 ( 0.448 -0.448 2.915) 2.984 ======================= Grid point 18 (13/56) ======================= q-point: (-0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.652 ( -0.612 0.612 -2.341) 2.496 0.730 ( 0.015 -0.015 2.460) 2.460 0.950 ( 0.359 -0.359 -3.259) 3.299 1.710 ( 3.868 -3.868 -7.838) 9.558 1.740 ( 4.201 -4.201 -4.709) 7.581 2.619 ( 4.822 -4.822 -8.240) 10.695 2.762 ( -1.462 1.462 -10.687) 10.886 3.043 ( -4.863 4.863 4.708) 8.334 3.371 ( 0.242 -0.242 8.499) 8.506 3.615 ( -5.056 5.056 3.186) 7.828 3.744 ( 1.244 -1.244 -1.366) 2.227 3.834 ( -1.060 1.060 4.599) 4.837 ======================= Grid point 19 (14/56) ======================= q-point: (-0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.632 ( 0.035 -0.035 -2.728) 2.729 0.741 ( 1.740 -1.740 2.349) 3.402 0.884 ( 1.933 -1.933 -3.564) 4.491 1.477 ( 7.046 -7.046 -9.396) 13.696 1.546 ( 7.442 -7.442 -4.640) 11.501 2.303 ( 14.151 -14.151 -4.612) 20.537 2.780 ( -9.275 9.275 -12.392) 18.045 3.222 ( -4.136 4.136 7.222) 9.293 3.399 ( 2.919 -2.919 7.155) 8.260 3.684 ( 1.399 -1.399 -3.864) 4.341 3.743 ( -3.141 3.141 -1.072) 4.569 3.968 ( -3.464 3.464 7.557) 9.006 ======================= Grid point 20 (15/56) ======================= q-point: (-0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.577 ( 2.145 -2.145 -2.558) 3.968 0.693 ( 4.704 -4.704 1.920) 6.924 0.771 ( 3.948 -3.948 -4.034) 6.889 1.176 ( 9.612 -9.612 -7.716) 15.630 1.287 ( 10.730 -10.730 -3.235) 15.516 1.857 ( 19.355 -19.355 -4.199) 27.692 2.877 ( -9.367 9.367 -8.699) 15.848 3.384 ( -0.496 0.496 9.433) 9.459 3.440 ( 0.081 -0.081 6.011) 6.012 3.590 ( 0.241 -0.241 -7.690) 7.698 3.762 ( -0.135 0.135 -1.158) 1.174 4.094 ( -0.695 0.695 3.737) 3.864 ======================= Grid point 21 (16/56) ======================= q-point: (-0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.474 ( 5.119 -5.119 0.000) 7.239 0.548 ( 8.836 -8.836 0.000) 12.497 0.623 ( 5.799 -5.799 0.000) 8.200 0.884 ( 10.327 -10.327 0.000) 14.605 0.981 ( 13.037 -13.037 0.000) 18.437 1.323 ( 23.177 -23.177 0.000) 32.777 3.016 ( -7.285 7.285 0.000) 10.302 3.370 ( 5.754 -5.754 0.000) 8.138 3.521 ( -3.081 3.081 0.000) 4.357 3.592 ( -3.917 3.917 0.000) 5.539 3.739 ( 1.278 -1.278 0.000) 1.807 4.080 ( 3.272 -3.272 0.000) 4.627 ======================= Grid point 24 (17/56) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.610 ( 0.000 -0.000 3.831) 3.831 0.679 ( 0.000 -0.000 7.690) 7.690 0.679 ( 0.000 -0.000 7.690) 7.690 1.057 ( 0.000 -0.000 12.656) 12.656 1.057 ( 0.000 -0.000 12.656) 12.656 1.847 ( 0.000 -0.000 29.359) 29.359 2.910 ( -0.000 0.000 -9.648) 9.648 2.910 ( -0.000 0.000 -9.648) 9.648 3.311 ( -0.000 0.000 -15.586) 15.586 3.895 ( 0.000 -0.000 5.309) 5.309 3.895 ( 0.000 -0.000 5.309) 5.309 4.200 ( 0.000 -0.000 8.317) 8.317 ======================= Grid point 25 (18/56) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.636 ( 0.277 -0.277 2.430) 2.462 0.747 ( -0.039 0.039 3.201) 3.201 0.776 ( -2.216 2.216 2.378) 3.934 1.254 ( -5.037 5.037 9.720) 12.051 1.264 ( -5.628 5.628 9.320) 12.256 2.178 ( -2.018 2.018 21.301) 21.491 2.813 ( -1.523 1.523 -10.109) 10.336 2.827 ( -2.344 2.344 -10.241) 10.765 3.150 ( -3.508 3.508 -17.972) 18.644 3.915 ( 3.036 -3.036 5.706) 7.141 3.938 ( 1.114 -1.114 4.089) 4.382 4.233 ( 4.572 -4.572 5.324) 8.376 ======================= Grid point 26 (19/56) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.655 ( -0.248 0.248 0.747) 0.825 0.751 ( 0.811 -0.811 -0.734) 1.362 0.836 ( -2.546 2.546 -1.343) 3.842 1.493 ( -6.919 6.919 6.092) 11.526 1.503 ( -6.559 6.559 6.210) 11.163 2.400 ( -2.667 2.667 6.401) 7.430 2.744 ( -2.391 2.391 -9.233) 9.832 2.776 ( -2.463 2.463 -7.790) 8.533 3.081 ( -7.316 7.316 -14.365) 17.703 3.888 ( 4.355 -4.355 3.331) 7.002 3.938 ( 2.170 -2.170 2.511) 3.965 4.123 ( 8.655 -8.655 4.273) 12.964 ======================= Grid point 27 (20/56) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.671 ( -0.577 0.577 0.662) 1.051 0.704 ( 1.089 -1.089 -2.924) 3.305 0.872 ( -2.897 2.897 -3.246) 5.227 1.695 ( -5.208 5.208 2.719) 7.851 1.695 ( -4.856 4.856 3.116) 7.541 2.467 ( -4.598 4.598 -8.249) 10.503 2.721 ( -3.542 3.542 -5.917) 7.753 2.773 ( -5.057 5.057 -6.200) 9.464 3.142 ( -6.015 6.015 -4.383) 9.570 3.752 ( 7.226 -7.226 -2.676) 10.564 3.900 ( 2.784 -2.784 1.195) 4.115 3.998 ( 7.481 -7.481 8.139) 13.348 ======================= Grid point 28 (21/56) ======================= q-point: ( 0.55 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.646 ( 0.496 -0.496 -3.259) 3.334 0.702 ( -0.894 0.894 1.770) 2.176 0.895 ( -2.543 2.543 -3.810) 5.239 1.766 ( -0.590 0.590 -1.879) 2.055 1.791 ( -2.137 2.137 -1.776) 3.505 2.444 ( -4.173 4.173 -12.008) 13.379 2.783 ( -5.421 5.421 -1.286) 7.773 2.876 ( -8.027 8.027 -6.674) 13.168 3.210 ( -0.050 0.050 4.755) 4.756 3.582 ( 2.422 -2.422 -3.024) 4.569 3.843 ( 2.754 -2.754 0.400) 3.916 3.937 ( 5.920 -5.920 7.279) 11.093 ======================= Grid point 29 (22/56) ======================= q-point: (-0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.611 ( -0.397 0.397 -2.494) 2.556 0.750 ( -0.831 0.831 2.610) 2.862 0.897 ( -1.316 1.316 -3.654) 4.101 1.691 ( 2.329 -2.329 -6.488) 7.276 1.762 ( 1.706 -1.706 -3.294) 4.083 2.414 ( -4.837 4.837 -9.962) 12.085 2.837 ( 5.365 -5.365 -4.474) 8.809 2.934 ( -6.954 6.954 1.608) 9.965 3.366 ( -6.291 6.291 7.439) 11.597 3.569 ( -2.250 2.250 -1.423) 3.485 3.783 ( 2.503 -2.503 -0.166) 3.544 3.893 ( 3.172 -3.172 4.543) 6.384 ======================= Grid point 30 (23/56) ======================= q-point: (-0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.601 ( -0.546 0.546 -1.431) 1.626 0.792 ( 0.085 -0.085 2.596) 2.598 0.869 ( 0.281 -0.281 -3.173) 3.198 1.531 ( 5.004 -5.004 -5.322) 8.855 1.650 ( 4.839 -4.839 -2.265) 7.209 2.455 ( -6.105 6.105 -4.972) 9.963 2.598 ( 10.645 -10.645 -2.725) 15.299 3.130 ( -7.563 7.563 2.203) 10.920 3.515 ( 0.625 -0.625 3.327) 3.443 3.644 ( -4.491 4.491 0.187) 6.354 3.716 ( 2.915 -2.915 -0.772) 4.195 3.936 ( -3.472 3.472 2.785) 5.645 ======================= Grid point 31 (24/56) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.595 ( 0.526 -0.526 0.000) 0.744 0.796 ( 1.596 -1.596 0.000) 2.257 0.810 ( 2.619 -2.619 0.000) 3.704 1.344 ( 8.016 -8.016 0.000) 11.336 1.488 ( 7.855 -7.855 0.000) 11.108 2.257 ( 16.041 -16.041 0.000) 22.686 2.613 ( -8.848 8.848 0.000) 12.512 3.323 ( -7.261 7.261 0.000) 10.269 3.494 ( 1.784 -1.784 0.000) 2.524 3.624 ( 4.341 -4.341 0.000) 6.140 3.723 ( -2.328 2.328 0.000) 3.292 4.061 ( -4.142 4.142 0.000) 5.858 ======================= Grid point 36 (25/56) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.654 ( -0.000 0.000 -0.423) 0.423 0.768 ( -0.000 0.000 -0.010) 0.010 0.768 ( -0.000 0.000 -0.010) 0.010 1.295 ( 0.000 -0.000 7.236) 7.236 1.295 ( 0.000 -0.000 7.236) 7.236 2.389 ( 0.000 -0.000 16.537) 16.537 2.680 ( -0.000 0.000 -9.505) 9.505 2.680 ( -0.000 0.000 -9.505) 9.505 2.874 ( -0.000 0.000 -21.139) 21.139 3.992 ( 0.000 -0.000 2.840) 2.840 3.992 ( 0.000 -0.000 2.840) 2.840 4.353 ( 0.000 -0.000 4.521) 4.521 ======================= Grid point 37 (26/56) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.640 ( -0.596 0.596 -2.363) 2.509 0.743 ( 0.415 -0.415 -3.320) 3.372 0.763 ( -1.302 1.302 -3.359) 3.831 1.415 ( -4.432 4.432 3.814) 7.337 1.428 ( -5.277 5.277 4.737) 8.840 2.435 ( 3.717 -3.717 -2.280) 5.730 2.594 ( -1.580 1.580 -8.004) 8.310 2.622 ( -1.643 1.643 -13.161) 13.364 2.757 ( -8.506 8.506 -5.563) 13.253 3.990 ( 2.428 -2.428 1.154) 3.623 4.003 ( 1.275 -1.275 1.507) 2.350 4.336 ( 4.893 -4.893 3.494) 7.751 ======================= Grid point 38 (27/56) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.641 ( -1.893 1.893 -2.079) 3.390 0.680 ( 0.637 -0.637 -4.809) 4.893 0.759 ( -2.549 2.549 -4.625) 5.864 1.572 ( -6.115 6.115 0.696) 8.675 1.638 ( -6.364 6.364 5.980) 10.805 2.300 ( 0.169 -0.169 -9.969) 9.972 2.505 ( -5.000 5.000 -16.822) 18.248 2.574 ( -3.331 3.331 -4.946) 6.830 2.960 ( -8.272 8.272 2.050) 11.876 3.889 ( 6.224 -6.224 -1.494) 8.928 3.971 ( 2.330 -2.330 0.540) 3.339 4.245 ( 6.390 -6.390 4.931) 10.295 ======================= Grid point 39 (28/56) ======================= q-point: ( 0.55 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.614 ( 0.336 -0.336 -3.984) 4.013 0.682 ( -2.424 2.424 0.206) 3.434 0.777 ( -3.265 3.265 -4.092) 6.170 1.695 ( -4.445 4.445 -1.480) 6.459 1.779 ( 0.899 -0.899 3.560) 3.780 2.227 ( -3.510 3.510 -9.364) 10.598 2.522 ( -12.059 12.059 -11.924) 20.809 2.638 ( -5.317 5.317 -1.494) 7.666 3.165 ( -6.786 6.786 2.623) 9.949 3.686 ( 8.282 -8.282 -2.163) 11.911 3.913 ( 2.846 -2.846 0.112) 4.026 4.159 ( 6.165 -6.165 4.979) 10.040 ======================= Grid point 40 (29/56) ======================= q-point: (-0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.578 ( -0.220 0.220 -1.923) 1.948 0.748 ( -1.882 1.882 2.097) 3.389 0.808 ( -2.765 2.765 -3.160) 5.028 1.707 ( 4.089 -4.089 -2.154) 6.170 1.741 ( -1.139 1.139 -1.621) 2.286 2.225 ( -3.756 3.756 -5.399) 7.574 2.734 ( -10.353 10.353 -3.503) 15.054 2.778 ( -6.962 6.962 0.237) 9.849 3.341 ( -4.804 4.804 4.523) 8.161 3.504 ( 3.253 -3.253 -3.071) 5.531 3.846 ( 2.847 -2.847 0.000) 4.026 4.061 ( 6.207 -6.207 2.818) 9.219 ======================= Grid point 41 (30/56) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.578 ( -0.644 0.644 0.000) 0.911 0.802 ( -0.935 0.935 0.000) 1.322 0.832 ( -1.378 1.378 0.000) 1.949 1.597 ( 3.680 -3.680 0.000) 5.204 1.718 ( 2.051 -2.051 0.000) 2.901 2.289 ( -4.689 4.689 0.000) 6.631 2.788 ( 4.450 -4.450 0.000) 6.293 2.956 ( -7.871 7.871 0.000) 11.132 3.480 ( -3.895 3.895 0.000) 5.508 3.523 ( -5.907 5.907 0.000) 8.354 3.780 ( 2.793 -2.793 0.000) 3.950 3.951 ( 3.701 -3.701 0.000) 5.234 ======================= Grid point 48 (31/56) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.576 ( -0.000 0.000 -6.271) 6.271 0.694 ( -0.000 0.000 -5.611) 5.611 0.694 ( -0.000 0.000 -5.611) 5.611 1.388 ( 0.000 -0.000 0.870) 0.870 1.388 ( 0.000 -0.000 0.870) 0.870 2.365 ( -0.000 0.000 -20.986) 20.986 2.491 ( -0.000 0.000 -6.074) 6.074 2.491 ( -0.000 0.000 -6.074) 6.074 2.627 ( 0.000 -0.000 4.548) 4.548 4.030 ( 0.000 -0.000 0.567) 0.567 4.030 ( 0.000 -0.000 0.567) 0.567 4.423 ( 0.000 -0.000 1.838) 1.838 ======================= Grid point 49 (32/56) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.526 ( -2.930 2.930 -6.679) 7.860 0.623 ( 0.021 -0.021 -5.792) 5.792 0.648 ( -1.953 1.953 -5.347) 6.019 1.441 ( -4.422 4.422 -0.896) 6.318 1.500 ( -8.791 8.791 1.870) 12.573 2.163 ( -1.851 1.851 -16.091) 16.302 2.330 ( 5.501 -5.501 -6.373) 10.057 2.459 ( -2.100 2.100 -3.459) 4.559 2.788 ( -8.147 8.147 1.350) 11.600 3.994 ( 3.412 -3.412 -0.358) 4.839 4.018 ( 1.295 -1.295 0.026) 1.832 4.399 ( 3.352 -3.352 1.878) 5.099 ======================= Grid point 50 (33/56) ======================= q-point: ( 0.55 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.571 ( -0.244 0.244 -3.253) 3.272 0.571 ( -5.336 5.336 -2.750) 8.032 0.664 ( -3.127 3.127 -2.505) 5.082 1.556 ( -5.836 5.836 -1.032) 8.318 1.814 ( -9.493 9.493 9.403) 16.391 2.085 ( -3.552 3.552 -8.280) 9.685 2.129 ( 0.171 -0.171 -11.973) 11.975 2.509 ( -4.291 4.291 -1.063) 6.161 2.999 ( -8.538 8.538 0.742) 12.097 3.861 ( 7.221 -7.221 -0.640) 10.232 3.974 ( 2.295 -2.295 -0.072) 3.247 4.327 ( 4.635 -4.635 1.837) 6.808 ======================= Grid point 51 (34/56) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.559 ( -0.280 0.280 0.000) 0.396 0.684 ( -4.915 4.915 0.000) 6.951 0.720 ( -2.646 2.646 0.000) 3.742 1.670 ( -4.096 4.096 0.000) 5.793 1.835 ( 7.062 -7.062 0.000) 9.987 2.108 ( -3.500 3.500 0.000) 4.950 2.354 ( -18.192 18.192 0.000) 25.727 2.626 ( -5.979 5.979 0.000) 8.456 3.197 ( -7.879 7.879 0.000) 11.143 3.661 ( 8.872 -8.872 0.000) 12.546 3.913 ( 2.808 -2.808 0.000) 3.971 4.219 ( 5.662 -5.662 0.000) 8.007 ======================= Grid point 60 (35/56) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.396 ( -0.000 0.000 -6.896) 6.896 0.560 ( -0.000 0.000 -4.153) 4.153 0.560 ( -0.000 0.000 -4.153) 4.153 1.372 ( -0.000 0.000 -1.127) 1.127 1.372 ( -0.000 0.000 -1.127) 1.127 1.980 ( -0.000 0.000 -9.706) 9.706 2.403 ( -0.000 0.000 -1.689) 1.689 2.403 ( -0.000 0.000 -1.689) 1.689 2.663 ( -0.000 0.000 -0.061) 0.061 4.032 ( -0.000 0.000 -0.122) 0.122 4.032 ( -0.000 0.000 -0.122) 0.122 4.451 ( 0.000 -0.000 0.608) 0.608 ======================= Grid point 61 (36/56) ======================= q-point: (-0.45 -0.55 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.418 ( -5.057 5.057 0.000) 7.152 0.540 ( -0.408 0.408 0.000) 0.577 0.573 ( -2.864 2.864 0.000) 4.050 1.421 ( -4.504 4.504 0.000) 6.370 1.527 ( -12.981 12.981 0.000) 18.358 1.944 ( -1.784 1.784 0.000) 2.522 2.255 ( 8.619 -8.619 0.000) 12.190 2.422 ( -2.410 2.410 0.000) 3.408 2.799 ( -8.538 8.538 0.000) 12.075 3.988 ( 3.736 -3.736 0.000) 5.284 4.016 ( 1.274 -1.274 0.000) 1.801 4.422 ( 2.659 -2.659 0.000) 3.761 ======================= Grid point 148 (37/56) ======================= q-point: ( 0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.589 ( 0.000 -0.207 4.002) 4.008 0.729 ( 0.000 3.612 5.643) 6.700 0.740 ( 0.000 2.938 3.791) 4.796 1.152 ( 0.000 7.299 11.132) 13.311 1.243 ( 0.000 12.402 9.919) 15.881 1.943 ( 0.000 8.875 25.384) 26.891 2.810 ( -0.000 -7.332 -9.727) 12.181 3.135 ( 0.000 16.470 -11.948) 20.347 3.356 ( -0.000 2.328 -14.645) 14.829 3.801 ( 0.000 -7.773 12.076) 14.362 3.831 ( -0.000 -4.996 4.636) 6.816 4.149 ( -0.000 -3.446 2.890) 4.497 ======================= Grid point 149 (38/56) ======================= q-point: ( 0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.623 ( -1.237 -0.957 1.603) 2.239 0.769 ( 2.170 1.425 1.295) 2.901 0.834 ( -3.030 2.393 0.968) 3.981 1.387 ( -6.174 6.712 7.554) 11.842 1.489 ( -2.534 9.384 7.243) 12.122 2.308 ( -1.343 9.577 15.972) 18.671 2.653 ( -7.751 -8.034 -9.045) 14.368 3.117 ( 7.593 10.751 -12.983) 18.488 3.270 ( -5.196 8.443 -13.288) 16.579 3.789 ( 2.310 -7.047 5.453) 9.204 3.864 ( 0.054 -6.110 9.472) 11.272 4.066 ( 4.173 -7.690 -1.290) 8.844 ======================= Grid point 150 (39/56) ======================= q-point: ( 0.45 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.637 ( -1.917 -1.481 0.387) 2.453 0.752 ( 2.530 0.475 -1.029) 2.772 0.891 ( -3.321 1.697 -1.474) 4.010 1.609 ( -8.134 4.589 3.913) 10.126 1.683 ( -3.551 5.460 4.617) 7.984 2.507 ( -5.867 1.011 -3.163) 6.742 2.657 ( -8.023 2.784 2.810) 8.945 2.971 ( 3.472 4.136 -13.153) 14.218 3.305 ( 0.307 10.980 -8.342) 13.793 3.712 ( 1.755 -9.224 1.026) 9.446 3.875 ( 4.307 -10.561 5.031) 12.465 3.903 ( 3.945 -1.442 2.470) 4.872 ======================= Grid point 151 (40/56) ======================= q-point: ( 0.55 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.648 ( -2.171 -0.940 -0.134) 2.370 0.712 ( 2.050 0.309 -1.020) 2.310 0.919 ( -3.425 0.674 -2.869) 4.518 1.754 ( -5.261 1.672 0.117) 5.521 1.796 ( -2.903 1.730 0.386) 3.401 2.523 ( -9.602 -1.469 -6.932) 11.934 2.791 ( -3.812 3.814 -7.310) 9.083 2.913 ( -6.053 4.388 -1.837) 7.699 3.255 ( 7.459 -0.410 -2.602) 7.911 3.607 ( 1.409 -2.672 0.036) 3.021 3.773 ( 0.188 -3.868 -0.356) 3.889 3.910 ( 6.151 -0.982 7.719) 9.918 ======================= Grid point 160 (41/56) ======================= q-point: ( 0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.646 ( -0.000 -0.829 0.641) 1.047 0.775 ( -0.000 0.720 -1.105) 1.319 0.792 ( 0.000 1.794 -0.316) 1.821 1.361 ( 0.000 5.038 6.273) 8.046 1.445 ( 0.000 10.039 7.164) 12.333 2.396 ( 0.000 2.975 11.173) 11.562 2.582 ( -0.000 -6.467 -9.349) 11.368 2.900 ( 0.000 15.755 -6.769) 17.147 2.943 ( -0.000 4.022 -19.895) 20.297 3.920 ( -0.000 -6.018 2.763) 6.622 3.983 ( 0.000 -0.836 3.315) 3.419 4.230 ( -0.000 -9.971 4.218) 10.827 ======================= Grid point 161 (42/56) ======================= q-point: ( 0.45 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.641 ( -0.954 -1.090 -0.277) 1.474 0.746 ( 1.575 0.964 -3.144) 3.647 0.808 ( -2.026 2.133 -3.035) 4.227 1.511 ( -6.004 4.698 3.053) 8.212 1.641 ( -1.345 7.967 5.988) 10.057 2.411 ( 0.056 -0.967 -6.435) 6.508 2.547 ( -6.422 2.702 -2.144) 7.290 2.755 ( 0.120 4.632 -18.149) 18.731 3.059 ( -1.367 15.835 -2.004) 16.020 3.852 ( 1.426 -8.715 1.042) 8.892 3.959 ( 2.090 -3.928 -1.707) 4.766 4.144 ( 3.613 -9.496 7.376) 12.555 ======================= Grid point 162 (43/56) ======================= q-point: ( 0.55 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.635 ( -1.382 -1.304 -1.183) 2.239 0.708 ( 1.408 1.719 -1.827) 2.877 0.822 ( -3.076 2.139 -3.973) 5.461 1.665 ( -6.845 3.252 1.281) 7.686 1.768 ( 0.134 2.181 2.865) 3.604 2.358 ( -3.110 2.361 -7.685) 8.620 2.607 ( -6.832 1.266 -7.662) 10.343 2.674 ( -7.314 8.779 -11.281) 16.057 3.230 ( 1.133 12.017 1.919) 12.222 3.694 ( 5.016 -8.882 -2.054) 10.405 3.851 ( -0.334 -8.210 -0.524) 8.234 4.108 ( 6.021 -3.623 7.680) 10.410 ======================= Grid point 163 (44/56) ======================= q-point: (-0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.613 ( 0.086 0.446 -2.324) 2.368 0.722 ( -1.052 0.655 1.548) 1.982 0.836 ( -3.471 1.155 -3.648) 5.166 1.729 ( 0.902 -1.870 -2.145) 2.985 1.769 ( -0.611 1.012 -1.525) 1.929 2.329 ( -2.290 3.992 -8.816) 9.945 2.656 ( -13.519 -1.848 -2.359) 13.847 2.776 ( -9.772 4.296 -6.885) 12.703 3.341 ( 3.828 3.842 6.223) 8.255 3.566 ( 1.723 1.712 -3.088) 3.929 3.774 ( -1.751 -6.175 0.307) 6.425 4.077 ( 8.453 -0.680 5.412) 10.060 ======================= Grid point 164 (45/56) ======================= q-point: (-0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.601 ( 0.351 1.721 -1.299) 2.184 0.767 ( -1.991 -0.306 2.283) 3.045 0.840 ( -2.668 -0.177 -2.824) 3.889 1.616 ( 2.650 -4.056 -4.489) 6.605 1.742 ( 3.303 -1.364 -1.274) 3.793 2.327 ( -3.945 4.633 -5.323) 8.085 2.732 ( -3.240 -8.304 -1.175) 8.991 2.835 ( -15.087 -1.766 -1.226) 15.239 3.380 ( -2.801 -7.320 2.894) 8.355 3.614 ( 0.318 10.156 -0.347) 10.167 3.791 ( -2.437 5.136 0.775) 5.737 4.020 ( 9.983 1.604 2.625) 10.446 ======================= Grid point 165 (46/56) ======================= q-point: (-0.18 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.611 ( 0.686 1.896 -0.000) 2.016 0.800 ( -1.470 -0.983 0.000) 1.768 0.832 ( -0.840 -1.174 0.000) 1.444 1.492 ( 4.344 -5.401 0.000) 6.931 1.639 ( 5.683 -5.484 -0.000) 7.898 2.423 ( -6.832 6.598 0.000) 9.499 2.569 ( 7.904 -10.805 0.000) 13.387 3.015 ( -17.463 -1.434 0.000) 17.522 3.304 ( -7.451 -16.575 0.000) 18.173 3.727 ( 1.453 9.805 -0.000) 9.912 3.930 ( 9.452 12.412 -0.000) 15.601 3.957 ( -1.525 2.780 -0.000) 3.171 ======================= Grid point 172 (47/56) ======================= q-point: ( 0.45 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.610 ( -0.000 1.948 -3.790) 4.261 0.693 ( -0.000 0.367 -5.354) 5.367 0.726 ( -0.000 2.362 -4.706) 5.266 1.443 ( 0.000 4.260 1.132) 4.408 1.580 ( 0.000 12.539 4.546) 13.337 2.363 ( -0.000 -0.842 -12.356) 12.385 2.410 ( -0.000 -0.456 -6.763) 6.778 2.500 ( -0.000 1.378 -13.357) 13.428 2.875 ( 0.000 15.070 2.281) 15.242 3.960 ( -0.000 -5.902 0.792) 5.955 3.997 ( -0.000 -3.255 -0.891) 3.375 4.329 ( -0.000 -7.040 3.694) 7.950 ======================= Grid point 173 (48/56) ======================= q-point: ( 0.55 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.605 ( -1.173 1.101 -2.479) 2.956 0.646 ( -0.070 3.483 -4.564) 5.742 0.716 ( -1.501 3.108 -4.005) 5.287 1.552 ( -5.505 5.568 1.264) 7.931 1.791 ( 0.307 8.561 7.420) 11.334 2.218 ( 2.312 3.231 -10.286) 11.026 2.329 ( -3.153 7.142 -15.502) 17.357 2.445 ( -8.890 -1.969 -4.400) 10.113 3.087 ( -0.914 15.254 1.752) 15.382 3.848 ( 4.842 -8.834 -0.824) 10.108 3.926 ( -1.021 -6.975 -0.635) 7.078 4.285 ( 3.233 -4.800 4.235) 7.172 ======================= Grid point 174 (49/56) ======================= q-point: ( 0.64 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.585 ( 0.539 0.810 -1.881) 2.118 0.690 ( -2.654 3.761 -0.074) 4.604 0.736 ( -2.614 2.489 -2.527) 4.407 1.690 ( -2.944 5.572 1.020) 6.384 1.827 ( 6.270 -4.981 1.879) 8.225 2.164 ( -1.224 5.186 -6.534) 8.431 2.419 ( -12.663 13.987 -6.203) 19.861 2.519 ( -13.108 -1.494 -2.053) 13.351 3.286 ( -0.405 14.141 1.596) 14.236 3.654 ( 6.950 -9.175 -0.970) 11.551 3.847 ( -1.547 -8.323 -0.005) 8.466 4.232 ( 6.152 -2.459 2.713) 7.159 ======================= Grid point 175 (50/56) ======================= q-point: (-0.27 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.580 ( 0.591 1.399 -0.000) 1.519 0.760 ( -2.318 0.375 0.000) 2.348 0.772 ( -3.361 2.123 0.000) 3.976 1.689 ( 4.856 -5.625 0.000) 7.431 1.756 ( 1.331 2.946 -0.000) 3.232 2.206 ( -2.485 4.547 -0.000) 5.182 2.654 ( -16.204 -2.370 0.000) 16.376 2.672 ( -11.940 4.515 0.000) 12.765 3.465 ( -0.170 13.345 -0.000) 13.346 3.481 ( 4.842 -5.595 0.000) 7.400 3.778 ( -2.018 -6.014 0.000) 6.343 4.142 ( 8.825 -0.514 -0.000) 8.840 ======================= Grid point 184 (51/56) ======================= q-point: ( 0.55 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.496 ( -0.000 6.926 -4.240) 8.121 0.575 ( 0.000 1.058 -3.419) 3.579 0.619 ( -0.000 4.116 -3.213) 5.222 1.455 ( -0.000 6.545 0.518) 6.565 1.661 ( -0.000 20.360 2.202) 20.478 2.029 ( -0.000 3.967 -10.181) 10.926 2.250 ( -0.000 -7.364 -4.769) 8.773 2.372 ( 0.000 -2.627 -1.629) 3.091 2.910 ( -0.000 15.335 0.529) 15.344 3.967 ( -0.000 -5.503 0.027) 5.503 3.976 ( 0.000 -5.148 -0.565) 5.179 4.390 ( 0.000 -4.277 1.367) 4.490 ======================= Grid point 185 (52/56) ======================= q-point: (-0.36 -0.55 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.566 ( 0.596 1.393 -0.000) 1.516 0.580 ( -2.897 7.152 -0.000) 7.716 0.662 ( -1.720 3.856 -0.000) 4.222 1.578 ( -3.047 8.390 -0.000) 8.926 2.001 ( 4.031 -0.634 -0.000) 4.080 2.004 ( -8.805 23.083 -0.000) 24.705 2.072 ( 2.919 -3.127 0.000) 4.278 2.402 ( -10.339 -3.258 0.000) 10.841 3.107 ( -1.114 15.674 -0.000) 15.714 3.837 ( 5.598 -8.950 0.000) 10.556 3.920 ( -1.653 -7.119 0.000) 7.308 4.335 ( 3.031 -3.489 0.000) 4.622 ======================= Grid point 297 (53/56) ======================= q-point: ( 0.55 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.615 ( -0.000 -1.236 -0.539) 1.349 0.734 ( -0.000 2.321 -3.739) 4.400 0.777 ( -0.000 1.421 -3.394) 3.680 1.561 ( -0.000 5.409 2.378) 5.908 1.775 ( -0.000 2.623 6.357) 6.877 2.306 ( 0.000 -3.722 -3.259) 4.947 2.546 ( 0.000 10.356 -8.742) 13.552 2.569 ( -0.000 4.016 -19.404) 19.815 3.245 ( -0.000 15.074 1.482) 15.146 3.760 ( -0.000 -11.025 1.098) 11.080 3.845 ( 0.000 -9.013 -3.630) 9.716 4.181 ( 0.000 -4.020 7.961) 8.919 ======================= Grid point 298 (54/56) ======================= q-point: ( 0.64 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.602 ( -0.632 -0.606 -0.466) 0.992 0.718 ( 0.571 1.384 -1.657) 2.233 0.763 ( -2.205 0.491 -3.320) 4.016 1.690 ( -2.331 5.904 4.333) 7.686 1.811 ( 2.855 -3.716 2.513) 5.318 2.270 ( -4.234 -2.269 -1.509) 5.035 2.418 ( -3.507 3.107 -15.262) 15.965 2.568 ( -5.928 5.821 -10.490) 13.382 3.420 ( 1.922 10.659 3.636) 11.425 3.618 ( 1.838 -9.885 -0.327) 10.060 3.737 ( -1.133 -4.714 -1.423) 5.053 4.217 ( 3.164 -1.065 6.009) 6.874 ======================= Grid point 309 (55/56) ======================= q-point: ( 0.64 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.591 ( -0.000 0.697 -0.993) 1.213 0.655 ( -0.000 5.011 -2.235) 5.487 0.705 ( -0.000 2.358 -2.053) 3.126 1.642 ( -0.000 8.716 4.195) 9.673 1.947 ( -0.000 -3.146 7.761) 8.374 2.151 ( 0.000 6.075 -11.395) 12.913 2.284 ( 0.000 -4.708 -1.481) 4.936 2.286 ( -0.000 13.458 -10.734) 17.214 3.286 ( -0.000 15.905 1.090) 15.942 3.776 ( -0.000 -10.758 0.336) 10.763 3.792 ( 0.000 -9.005 -0.990) 9.059 4.307 ( -0.000 -2.171 2.710) 3.472 ======================= Grid point 310 (56/56) ======================= q-point: (-0.27 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.592 ( 0.245 0.619 -0.000) 0.666 0.703 ( -1.879 2.774 -0.000) 3.350 0.715 ( -1.165 0.064 0.000) 1.167 1.783 ( 0.842 8.561 -0.000) 8.602 1.843 ( 7.530 -8.279 0.000) 11.191 2.160 ( -2.096 5.507 -0.000) 5.892 2.293 ( -11.613 -5.666 0.000) 12.922 2.412 ( -7.271 7.578 -0.000) 10.502 3.473 ( 0.359 14.826 -0.000) 14.830 3.607 ( 4.480 -10.555 0.000) 11.466 3.723 ( -2.482 -6.130 0.000) 6.614 4.289 ( 3.294 -0.540 -0.000) 3.338 =================== 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 4.342 4.342 4.342 -0.000 -0.000 0.000 3/15972 20.0 1.593 1.593 1.593 -0.000 -0.000 0.000 3/15972 30.0 1.292 1.292 1.292 -0.000 -0.000 0.000 3/15972 40.0 1.192 1.192 1.192 -0.000 -0.000 0.000 3/15972 50.0 1.105 1.105 1.105 -0.000 -0.000 0.000 3/15972 60.0 1.017 1.017 1.017 -0.000 -0.000 0.000 3/15972 70.0 0.934 0.934 0.934 -0.000 -0.000 0.000 3/15972 80.0 0.858 0.858 0.858 -0.000 -0.000 0.000 3/15972 90.0 0.790 0.790 0.790 -0.000 -0.000 0.000 3/15972 100.0 0.730 0.730 0.730 -0.000 -0.000 0.000 3/15972 110.0 0.677 0.677 0.677 -0.000 -0.000 0.000 3/15972 120.0 0.631 0.631 0.631 -0.000 -0.000 0.000 3/15972 130.0 0.590 0.590 0.590 -0.000 -0.000 0.000 3/15972 140.0 0.553 0.553 0.553 -0.000 -0.000 0.000 3/15972 150.0 0.520 0.520 0.520 -0.000 -0.000 0.000 3/15972 160.0 0.491 0.491 0.491 -0.000 -0.000 0.000 3/15972 170.0 0.465 0.465 0.465 -0.000 -0.000 0.000 3/15972 180.0 0.441 0.441 0.441 -0.000 -0.000 0.000 3/15972 190.0 0.420 0.420 0.420 -0.000 -0.000 0.000 3/15972 200.0 0.400 0.400 0.400 -0.000 -0.000 0.000 3/15972 210.0 0.382 0.382 0.382 -0.000 -0.000 0.000 3/15972 220.0 0.366 0.366 0.366 -0.000 -0.000 0.000 3/15972 230.0 0.351 0.351 0.351 -0.000 -0.000 0.000 3/15972 240.0 0.337 0.337 0.337 -0.000 -0.000 0.000 3/15972 250.0 0.324 0.324 0.324 -0.000 -0.000 0.000 3/15972 260.0 0.312 0.312 0.312 -0.000 -0.000 0.000 3/15972 270.0 0.301 0.301 0.301 -0.000 -0.000 0.000 3/15972 280.0 0.291 0.291 0.291 -0.000 -0.000 0.000 3/15972 290.0 0.281 0.281 0.281 -0.000 -0.000 0.000 3/15972 300.0 0.272 0.272 0.272 -0.000 -0.000 0.000 3/15972 310.0 0.263 0.263 0.263 -0.000 -0.000 0.000 3/15972 320.0 0.255 0.255 0.255 -0.000 -0.000 0.000 3/15972 330.0 0.248 0.248 0.248 -0.000 -0.000 0.000 3/15972 340.0 0.241 0.241 0.241 -0.000 -0.000 0.000 3/15972 350.0 0.234 0.234 0.234 -0.000 -0.000 0.000 3/15972 360.0 0.228 0.228 0.228 -0.000 -0.000 0.000 3/15972 370.0 0.221 0.221 0.221 -0.000 -0.000 0.000 3/15972 380.0 0.216 0.216 0.216 -0.000 -0.000 0.000 3/15972 390.0 0.210 0.210 0.210 -0.000 -0.000 0.000 3/15972 400.0 0.205 0.205 0.205 -0.000 -0.000 0.000 3/15972 410.0 0.200 0.200 0.200 -0.000 -0.000 0.000 3/15972 420.0 0.196 0.196 0.196 -0.000 -0.000 0.000 3/15972 430.0 0.191 0.191 0.191 -0.000 -0.000 0.000 3/15972 440.0 0.187 0.187 0.187 -0.000 -0.000 0.000 3/15972 450.0 0.183 0.183 0.183 -0.000 -0.000 0.000 3/15972 460.0 0.179 0.179 0.179 -0.000 -0.000 0.000 3/15972 470.0 0.175 0.175 0.175 -0.000 -0.000 0.000 3/15972 480.0 0.171 0.171 0.171 -0.000 -0.000 0.000 3/15972 490.0 0.168 0.168 0.168 -0.000 -0.000 0.000 3/15972 500.0 0.165 0.165 0.165 -0.000 -0.000 0.000 3/15972 510.0 0.161 0.161 0.161 -0.000 -0.000 0.000 3/15972 520.0 0.158 0.158 0.158 -0.000 -0.000 0.000 3/15972 530.0 0.155 0.155 0.155 -0.000 -0.000 0.000 3/15972 540.0 0.153 0.153 0.153 -0.000 -0.000 0.000 3/15972 550.0 0.150 0.150 0.150 -0.000 -0.000 0.000 3/15972 560.0 0.147 0.147 0.147 -0.000 -0.000 0.000 3/15972 570.0 0.145 0.145 0.145 -0.000 -0.000 0.000 3/15972 580.0 0.142 0.142 0.142 -0.000 -0.000 0.000 3/15972 590.0 0.140 0.140 0.140 -0.000 -0.000 0.000 3/15972 600.0 0.137 0.137 0.137 -0.000 -0.000 0.000 3/15972 610.0 0.135 0.135 0.135 -0.000 -0.000 0.000 3/15972 620.0 0.133 0.133 0.133 -0.000 -0.000 0.000 3/15972 630.0 0.131 0.131 0.131 -0.000 -0.000 0.000 3/15972 640.0 0.129 0.129 0.129 -0.000 -0.000 0.000 3/15972 650.0 0.127 0.127 0.127 -0.000 -0.000 0.000 3/15972 660.0 0.125 0.125 0.125 -0.000 -0.000 0.000 3/15972 670.0 0.123 0.123 0.123 -0.000 -0.000 0.000 3/15972 680.0 0.121 0.121 0.121 -0.000 -0.000 0.000 3/15972 690.0 0.120 0.120 0.120 -0.000 -0.000 0.000 3/15972 700.0 0.118 0.118 0.118 -0.000 -0.000 0.000 3/15972 710.0 0.116 0.116 0.116 -0.000 -0.000 0.000 3/15972 720.0 0.115 0.115 0.115 -0.000 -0.000 0.000 3/15972 730.0 0.113 0.113 0.113 -0.000 -0.000 0.000 3/15972 740.0 0.112 0.112 0.112 -0.000 -0.000 0.000 3/15972 750.0 0.110 0.110 0.110 -0.000 -0.000 0.000 3/15972 760.0 0.109 0.109 0.109 -0.000 -0.000 0.000 3/15972 770.0 0.107 0.107 0.107 -0.000 -0.000 0.000 3/15972 780.0 0.106 0.106 0.106 -0.000 -0.000 0.000 3/15972 790.0 0.105 0.105 0.105 -0.000 -0.000 0.000 3/15972 800.0 0.103 0.103 0.103 -0.000 -0.000 0.000 3/15972 810.0 0.102 0.102 0.102 -0.000 -0.000 0.000 3/15972 820.0 0.101 0.101 0.101 -0.000 -0.000 0.000 3/15972 830.0 0.100 0.100 0.100 -0.000 -0.000 0.000 3/15972 840.0 0.098 0.098 0.098 -0.000 -0.000 0.000 3/15972 850.0 0.097 0.097 0.097 -0.000 -0.000 0.000 3/15972 860.0 0.096 0.096 0.096 -0.000 -0.000 0.000 3/15972 870.0 0.095 0.095 0.095 -0.000 -0.000 0.000 3/15972 880.0 0.094 0.094 0.094 -0.000 -0.000 0.000 3/15972 890.0 0.093 0.093 0.093 -0.000 -0.000 0.000 3/15972 900.0 0.092 0.092 0.092 -0.000 -0.000 0.000 3/15972 910.0 0.091 0.091 0.091 -0.000 -0.000 0.000 3/15972 920.0 0.090 0.090 0.090 -0.000 -0.000 0.000 3/15972 930.0 0.089 0.089 0.089 -0.000 -0.000 0.000 3/15972 940.0 0.088 0.088 0.088 -0.000 -0.000 0.000 3/15972 950.0 0.087 0.087 0.087 -0.000 -0.000 0.000 3/15972 960.0 0.086 0.086 0.086 -0.000 -0.000 0.000 3/15972 970.0 0.085 0.085 0.085 -0.000 -0.000 0.000 3/15972 980.0 0.084 0.084 0.084 -0.000 -0.000 0.000 3/15972 990.0 0.084 0.084 0.084 -0.000 -0.000 0.000 3/15972 1000.0 0.083 0.083 0.083 -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 04:24:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|