----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:07:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 1536 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.122623690000000 4.122623690000000 b 4.122623690000000 0.000000000000000 4.122623690000000 c 4.122623690000000 4.122623690000000 0.000000000000000 Atomic positions (fractional): *1 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 2 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 *3 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 *4 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.245247380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.245247380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.245247380000000 Atomic positions (fractional): *1 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 1 2 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 2 3 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 1 4 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 2 5 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 1 6 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 2 7 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 1 8 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 2 *9 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 3 10 Bi 0.00000000000000 0.50000000000000 0.50000000000000 208.980 > 3 11 Bi 0.50000000000000 0.00000000000000 0.50000000000000 208.980 > 3 12 Bi 0.50000000000000 0.50000000000000 0.00000000000000 208.980 > 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 16.490494760000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.490494760000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.490494760000001 Atomic positions (fractional): *1 Ba 0.12500000000000 0.37500000000000 0.37500000000000 137.327 > 1 2 Ba 0.62500000000000 0.37500000000000 0.37500000000000 137.327 > 1 3 Ba 0.12500000000000 0.87500000000000 0.37500000000000 137.327 > 1 4 Ba 0.62500000000000 0.87500000000000 0.37500000000000 137.327 > 1 5 Ba 0.12500000000000 0.37500000000000 0.87500000000000 137.327 > 1 6 Ba 0.62500000000000 0.37500000000000 0.87500000000000 137.327 > 1 7 Ba 0.12500000000000 0.87500000000000 0.87500000000000 137.327 > 1 8 Ba 0.62500000000000 0.87500000000000 0.87500000000000 137.327 > 1 9 Ba 0.12500000000000 0.12500000000000 0.37500000000000 137.327 > 2 10 Ba 0.62500000000000 0.12500000000000 0.37500000000000 137.327 > 2 11 Ba 0.12500000000000 0.62500000000000 0.37500000000000 137.327 > 2 12 Ba 0.62500000000000 0.62500000000000 0.37500000000000 137.327 > 2 13 Ba 0.12500000000000 0.12500000000000 0.87500000000000 137.327 > 2 14 Ba 0.62500000000000 0.12500000000000 0.87500000000000 137.327 > 2 15 Ba 0.12500000000000 0.62500000000000 0.87500000000000 137.327 > 2 16 Ba 0.62500000000000 0.62500000000000 0.87500000000000 137.327 > 2 17 Ba 0.12500000000000 0.12500000000000 0.12500000000000 137.327 > 1 18 Ba 0.62500000000000 0.12500000000000 0.12500000000000 137.327 > 1 19 Ba 0.12500000000000 0.62500000000000 0.12500000000000 137.327 > 1 20 Ba 0.62500000000000 0.62500000000000 0.12500000000000 137.327 > 1 21 Ba 0.12500000000000 0.12500000000000 0.62500000000000 137.327 > 1 22 Ba 0.62500000000000 0.12500000000000 0.62500000000000 137.327 > 1 23 Ba 0.12500000000000 0.62500000000000 0.62500000000000 137.327 > 1 24 Ba 0.62500000000000 0.62500000000000 0.62500000000000 137.327 > 1 25 Ba 0.12500000000000 0.37500000000000 0.12500000000000 137.327 > 2 26 Ba 0.62500000000000 0.37500000000000 0.12500000000000 137.327 > 2 27 Ba 0.12500000000000 0.87500000000000 0.12500000000000 137.327 > 2 28 Ba 0.62500000000000 0.87500000000000 0.12500000000000 137.327 > 2 29 Ba 0.12500000000000 0.37500000000000 0.62500000000000 137.327 > 2 30 Ba 0.62500000000000 0.37500000000000 0.62500000000000 137.327 > 2 31 Ba 0.12500000000000 0.87500000000000 0.62500000000000 137.327 > 2 32 Ba 0.62500000000000 0.87500000000000 0.62500000000000 137.327 > 2 33 Ba 0.37500000000000 0.37500000000000 0.12500000000000 137.327 > 1 34 Ba 0.87500000000000 0.37500000000000 0.12500000000000 137.327 > 1 35 Ba 0.37500000000000 0.87500000000000 0.12500000000000 137.327 > 1 36 Ba 0.87500000000000 0.87500000000000 0.12500000000000 137.327 > 1 37 Ba 0.37500000000000 0.37500000000000 0.62500000000000 137.327 > 1 38 Ba 0.87500000000000 0.37500000000000 0.62500000000000 137.327 > 1 39 Ba 0.37500000000000 0.87500000000000 0.62500000000000 137.327 > 1 40 Ba 0.87500000000000 0.87500000000000 0.62500000000000 137.327 > 1 41 Ba 0.37500000000000 0.12500000000000 0.12500000000000 137.327 > 2 42 Ba 0.87500000000000 0.12500000000000 0.12500000000000 137.327 > 2 43 Ba 0.37500000000000 0.62500000000000 0.12500000000000 137.327 > 2 44 Ba 0.87500000000000 0.62500000000000 0.12500000000000 137.327 > 2 45 Ba 0.37500000000000 0.12500000000000 0.62500000000000 137.327 > 2 46 Ba 0.87500000000000 0.12500000000000 0.62500000000000 137.327 > 2 47 Ba 0.37500000000000 0.62500000000000 0.62500000000000 137.327 > 2 48 Ba 0.87500000000000 0.62500000000000 0.62500000000000 137.327 > 2 49 Ba 0.37500000000000 0.12500000000000 0.37500000000000 137.327 > 1 50 Ba 0.87500000000000 0.12500000000000 0.37500000000000 137.327 > 1 51 Ba 0.37500000000000 0.62500000000000 0.37500000000000 137.327 > 1 52 Ba 0.87500000000000 0.62500000000000 0.37500000000000 137.327 > 1 53 Ba 0.37500000000000 0.12500000000000 0.87500000000000 137.327 > 1 54 Ba 0.87500000000000 0.12500000000000 0.87500000000000 137.327 > 1 55 Ba 0.37500000000000 0.62500000000000 0.87500000000000 137.327 > 1 56 Ba 0.87500000000000 0.62500000000000 0.87500000000000 137.327 > 1 57 Ba 0.37500000000000 0.37500000000000 0.37500000000000 137.327 > 2 58 Ba 0.87500000000000 0.37500000000000 0.37500000000000 137.327 > 2 59 Ba 0.37500000000000 0.87500000000000 0.37500000000000 137.327 > 2 60 Ba 0.87500000000000 0.87500000000000 0.37500000000000 137.327 > 2 61 Ba 0.37500000000000 0.37500000000000 0.87500000000000 137.327 > 2 62 Ba 0.87500000000000 0.37500000000000 0.87500000000000 137.327 > 2 63 Ba 0.37500000000000 0.87500000000000 0.87500000000000 137.327 > 2 64 Ba 0.87500000000000 0.87500000000000 0.87500000000000 137.327 > 2 *65 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 3 66 Bi 0.50000000000000 0.00000000000000 0.00000000000000 208.980 > 3 67 Bi 0.00000000000000 0.50000000000000 0.00000000000000 208.980 > 3 68 Bi 0.50000000000000 0.50000000000000 0.00000000000000 208.980 > 3 69 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 > 3 70 Bi 0.50000000000000 0.00000000000000 0.50000000000000 208.980 > 3 71 Bi 0.00000000000000 0.50000000000000 0.50000000000000 208.980 > 3 72 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 > 3 73 Bi 0.00000000000000 0.25000000000000 0.25000000000000 208.980 > 3 74 Bi 0.50000000000000 0.25000000000000 0.25000000000000 208.980 > 3 75 Bi 0.00000000000000 0.75000000000000 0.25000000000000 208.980 > 3 76 Bi 0.50000000000000 0.75000000000000 0.25000000000000 208.980 > 3 77 Bi 0.00000000000000 0.25000000000000 0.75000000000000 208.980 > 3 78 Bi 0.50000000000000 0.25000000000000 0.75000000000000 208.980 > 3 79 Bi 0.00000000000000 0.75000000000000 0.75000000000000 208.980 > 3 80 Bi 0.50000000000000 0.75000000000000 0.75000000000000 208.980 > 3 81 Bi 0.25000000000000 0.00000000000000 0.25000000000000 208.980 > 3 82 Bi 0.75000000000000 0.00000000000000 0.25000000000000 208.980 > 3 83 Bi 0.25000000000000 0.50000000000000 0.25000000000000 208.980 > 3 84 Bi 0.75000000000000 0.50000000000000 0.25000000000000 208.980 > 3 85 Bi 0.25000000000000 0.00000000000000 0.75000000000000 208.980 > 3 86 Bi 0.75000000000000 0.00000000000000 0.75000000000000 208.980 > 3 87 Bi 0.25000000000000 0.50000000000000 0.75000000000000 208.980 > 3 88 Bi 0.75000000000000 0.50000000000000 0.75000000000000 208.980 > 3 89 Bi 0.25000000000000 0.25000000000000 0.00000000000000 208.980 > 3 90 Bi 0.75000000000000 0.25000000000000 0.00000000000000 208.980 > 3 91 Bi 0.25000000000000 0.75000000000000 0.00000000000000 208.980 > 3 92 Bi 0.75000000000000 0.75000000000000 0.00000000000000 208.980 > 3 93 Bi 0.25000000000000 0.25000000000000 0.50000000000000 208.980 > 3 94 Bi 0.75000000000000 0.25000000000000 0.50000000000000 208.980 > 3 95 Bi 0.25000000000000 0.75000000000000 0.50000000000000 208.980 > 3 96 Bi 0.75000000000000 0.75000000000000 0.50000000000000 208.980 > 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 ---------------------------- 20.9387406 0.0000000 0.0000000 0.0000000 20.9387406 0.0000000 0.0000000 0.0000000 20.9387406 -------------------------- Born effective charges -------------------------- 1 Ba 2.6251464 0.0000000 0.0000000 0.0000000 2.6251464 0.0000000 0.0000000 0.0000000 2.6251464 2 Ba 2.6251464 0.0000000 0.0000000 0.0000000 2.6251464 0.0000000 0.0000000 0.0000000 2.6251464 3 Bi -4.2373454 0.0000000 0.0000000 0.0000000 -4.2373454 0.0000000 0.0000000 0.0000000 -4.2373454 4 Au -1.0129475 0.0000000 0.0000000 0.0000000 -1.0129475 0.0000000 0.0000000 0.0000000 -1.0129475 ---------------------------------------------------------------------------- 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): 0.035 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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 (yy) -0.00000000 (yy) 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 04:07:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:07:39]------------------------- 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 4.122623690000000 4.122623690000000 b 4.122623690000000 0.000000000000000 4.122623690000000 c 4.122623690000000 4.122623690000000 0.000000000000000 Atomic positions (fractional): 1 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 2 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 3 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 4 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.490494760000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.490494760000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.490494760000001 Atomic positions (fractional): 1 Ba 0.12500000000000 0.37500000000000 0.37500000000000 137.327 > 1 2 Ba 0.62500000000000 0.37500000000000 0.37500000000000 137.327 > 1 3 Ba 0.12500000000000 0.87500000000000 0.37500000000000 137.327 > 1 4 Ba 0.62500000000000 0.87500000000000 0.37500000000000 137.327 > 1 5 Ba 0.12500000000000 0.37500000000000 0.87500000000000 137.327 > 1 6 Ba 0.62500000000000 0.37500000000000 0.87500000000000 137.327 > 1 7 Ba 0.12500000000000 0.87500000000000 0.87500000000000 137.327 > 1 8 Ba 0.62500000000000 0.87500000000000 0.87500000000000 137.327 > 1 9 Ba 0.12500000000000 0.12500000000000 0.37500000000000 137.327 > 9 10 Ba 0.62500000000000 0.12500000000000 0.37500000000000 137.327 > 9 11 Ba 0.12500000000000 0.62500000000000 0.37500000000000 137.327 > 9 12 Ba 0.62500000000000 0.62500000000000 0.37500000000000 137.327 > 9 13 Ba 0.12500000000000 0.12500000000000 0.87500000000000 137.327 > 9 14 Ba 0.62500000000000 0.12500000000000 0.87500000000000 137.327 > 9 15 Ba 0.12500000000000 0.62500000000000 0.87500000000000 137.327 > 9 16 Ba 0.62500000000000 0.62500000000000 0.87500000000000 137.327 > 9 17 Ba 0.12500000000000 0.12500000000000 0.12500000000000 137.327 > 1 18 Ba 0.62500000000000 0.12500000000000 0.12500000000000 137.327 > 1 19 Ba 0.12500000000000 0.62500000000000 0.12500000000000 137.327 > 1 20 Ba 0.62500000000000 0.62500000000000 0.12500000000000 137.327 > 1 21 Ba 0.12500000000000 0.12500000000000 0.62500000000000 137.327 > 1 22 Ba 0.62500000000000 0.12500000000000 0.62500000000000 137.327 > 1 23 Ba 0.12500000000000 0.62500000000000 0.62500000000000 137.327 > 1 24 Ba 0.62500000000000 0.62500000000000 0.62500000000000 137.327 > 1 25 Ba 0.12500000000000 0.37500000000000 0.12500000000000 137.327 > 9 26 Ba 0.62500000000000 0.37500000000000 0.12500000000000 137.327 > 9 27 Ba 0.12500000000000 0.87500000000000 0.12500000000000 137.327 > 9 28 Ba 0.62500000000000 0.87500000000000 0.12500000000000 137.327 > 9 29 Ba 0.12500000000000 0.37500000000000 0.62500000000000 137.327 > 9 30 Ba 0.62500000000000 0.37500000000000 0.62500000000000 137.327 > 9 31 Ba 0.12500000000000 0.87500000000000 0.62500000000000 137.327 > 9 32 Ba 0.62500000000000 0.87500000000000 0.62500000000000 137.327 > 9 33 Ba 0.37500000000000 0.37500000000000 0.12500000000000 137.327 > 1 34 Ba 0.87500000000000 0.37500000000000 0.12500000000000 137.327 > 1 35 Ba 0.37500000000000 0.87500000000000 0.12500000000000 137.327 > 1 36 Ba 0.87500000000000 0.87500000000000 0.12500000000000 137.327 > 1 37 Ba 0.37500000000000 0.37500000000000 0.62500000000000 137.327 > 1 38 Ba 0.87500000000000 0.37500000000000 0.62500000000000 137.327 > 1 39 Ba 0.37500000000000 0.87500000000000 0.62500000000000 137.327 > 1 40 Ba 0.87500000000000 0.87500000000000 0.62500000000000 137.327 > 1 41 Ba 0.37500000000000 0.12500000000000 0.12500000000000 137.327 > 9 42 Ba 0.87500000000000 0.12500000000000 0.12500000000000 137.327 > 9 43 Ba 0.37500000000000 0.62500000000000 0.12500000000000 137.327 > 9 44 Ba 0.87500000000000 0.62500000000000 0.12500000000000 137.327 > 9 45 Ba 0.37500000000000 0.12500000000000 0.62500000000000 137.327 > 9 46 Ba 0.87500000000000 0.12500000000000 0.62500000000000 137.327 > 9 47 Ba 0.37500000000000 0.62500000000000 0.62500000000000 137.327 > 9 48 Ba 0.87500000000000 0.62500000000000 0.62500000000000 137.327 > 9 49 Ba 0.37500000000000 0.12500000000000 0.37500000000000 137.327 > 1 50 Ba 0.87500000000000 0.12500000000000 0.37500000000000 137.327 > 1 51 Ba 0.37500000000000 0.62500000000000 0.37500000000000 137.327 > 1 52 Ba 0.87500000000000 0.62500000000000 0.37500000000000 137.327 > 1 53 Ba 0.37500000000000 0.12500000000000 0.87500000000000 137.327 > 1 54 Ba 0.87500000000000 0.12500000000000 0.87500000000000 137.327 > 1 55 Ba 0.37500000000000 0.62500000000000 0.87500000000000 137.327 > 1 56 Ba 0.87500000000000 0.62500000000000 0.87500000000000 137.327 > 1 57 Ba 0.37500000000000 0.37500000000000 0.37500000000000 137.327 > 9 58 Ba 0.87500000000000 0.37500000000000 0.37500000000000 137.327 > 9 59 Ba 0.37500000000000 0.87500000000000 0.37500000000000 137.327 > 9 60 Ba 0.87500000000000 0.87500000000000 0.37500000000000 137.327 > 9 61 Ba 0.37500000000000 0.37500000000000 0.87500000000000 137.327 > 9 62 Ba 0.87500000000000 0.37500000000000 0.87500000000000 137.327 > 9 63 Ba 0.37500000000000 0.87500000000000 0.87500000000000 137.327 > 9 64 Ba 0.87500000000000 0.87500000000000 0.87500000000000 137.327 > 9 65 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 65 66 Bi 0.50000000000000 0.00000000000000 0.00000000000000 208.980 > 65 67 Bi 0.00000000000000 0.50000000000000 0.00000000000000 208.980 > 65 68 Bi 0.50000000000000 0.50000000000000 0.00000000000000 208.980 > 65 69 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 > 65 70 Bi 0.50000000000000 0.00000000000000 0.50000000000000 208.980 > 65 71 Bi 0.00000000000000 0.50000000000000 0.50000000000000 208.980 > 65 72 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 > 65 73 Bi 0.00000000000000 0.25000000000000 0.25000000000000 208.980 > 65 74 Bi 0.50000000000000 0.25000000000000 0.25000000000000 208.980 > 65 75 Bi 0.00000000000000 0.75000000000000 0.25000000000000 208.980 > 65 76 Bi 0.50000000000000 0.75000000000000 0.25000000000000 208.980 > 65 77 Bi 0.00000000000000 0.25000000000000 0.75000000000000 208.980 > 65 78 Bi 0.50000000000000 0.25000000000000 0.75000000000000 208.980 > 65 79 Bi 0.00000000000000 0.75000000000000 0.75000000000000 208.980 > 65 80 Bi 0.50000000000000 0.75000000000000 0.75000000000000 208.980 > 65 81 Bi 0.25000000000000 0.00000000000000 0.25000000000000 208.980 > 65 82 Bi 0.75000000000000 0.00000000000000 0.25000000000000 208.980 > 65 83 Bi 0.25000000000000 0.50000000000000 0.25000000000000 208.980 > 65 84 Bi 0.75000000000000 0.50000000000000 0.25000000000000 208.980 > 65 85 Bi 0.25000000000000 0.00000000000000 0.75000000000000 208.980 > 65 86 Bi 0.75000000000000 0.00000000000000 0.75000000000000 208.980 > 65 87 Bi 0.25000000000000 0.50000000000000 0.75000000000000 208.980 > 65 88 Bi 0.75000000000000 0.50000000000000 0.75000000000000 208.980 > 65 89 Bi 0.25000000000000 0.25000000000000 0.00000000000000 208.980 > 65 90 Bi 0.75000000000000 0.25000000000000 0.00000000000000 208.980 > 65 91 Bi 0.25000000000000 0.75000000000000 0.00000000000000 208.980 > 65 92 Bi 0.75000000000000 0.75000000000000 0.00000000000000 208.980 > 65 93 Bi 0.25000000000000 0.25000000000000 0.50000000000000 208.980 > 65 94 Bi 0.75000000000000 0.25000000000000 0.50000000000000 208.980 > 65 95 Bi 0.25000000000000 0.75000000000000 0.50000000000000 208.980 > 65 96 Bi 0.75000000000000 0.75000000000000 0.50000000000000 208.980 > 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 ---------------------------- 20.9387406 0.0000000 0.0000000 0.0000000 20.9387406 0.0000000 0.0000000 0.0000000 20.9387406 -------------------------- Born effective charges -------------------------- 1 Ba 2.6251464 0.0000000 0.0000000 0.0000000 2.6251464 0.0000000 0.0000000 0.0000000 2.6251464 2 Ba 2.6251464 0.0000000 0.0000000 0.0000000 2.6251464 0.0000000 0.0000000 0.0000000 2.6251464 3 Bi -4.2373454 0.0000000 0.0000000 0.0000000 -4.2373454 0.0000000 0.0000000 0.0000000 -4.2373454 4 Au -1.0129475 0.0000000 0.0000000 0.0000000 -1.0129475 0.0000000 0.0000000 0.0000000 -1.0129475 ---------------------------------------------------------------------------- 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 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) 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 04:07:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:07:42]------------------------- 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 4.122623690000000 4.122623690000000 b 4.122623690000000 0.000000000000000 4.122623690000000 c 4.122623690000000 4.122623690000000 0.000000000000000 Atomic positions (fractional): 1 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 2 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 3 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 4 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.490494760000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.490494760000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.490494760000001 Atomic positions (fractional): 1 Ba 0.12500000000000 0.37500000000000 0.37500000000000 137.327 > 1 2 Ba 0.62500000000000 0.37500000000000 0.37500000000000 137.327 > 1 3 Ba 0.12500000000000 0.87500000000000 0.37500000000000 137.327 > 1 4 Ba 0.62500000000000 0.87500000000000 0.37500000000000 137.327 > 1 5 Ba 0.12500000000000 0.37500000000000 0.87500000000000 137.327 > 1 6 Ba 0.62500000000000 0.37500000000000 0.87500000000000 137.327 > 1 7 Ba 0.12500000000000 0.87500000000000 0.87500000000000 137.327 > 1 8 Ba 0.62500000000000 0.87500000000000 0.87500000000000 137.327 > 1 9 Ba 0.12500000000000 0.12500000000000 0.37500000000000 137.327 > 9 10 Ba 0.62500000000000 0.12500000000000 0.37500000000000 137.327 > 9 11 Ba 0.12500000000000 0.62500000000000 0.37500000000000 137.327 > 9 12 Ba 0.62500000000000 0.62500000000000 0.37500000000000 137.327 > 9 13 Ba 0.12500000000000 0.12500000000000 0.87500000000000 137.327 > 9 14 Ba 0.62500000000000 0.12500000000000 0.87500000000000 137.327 > 9 15 Ba 0.12500000000000 0.62500000000000 0.87500000000000 137.327 > 9 16 Ba 0.62500000000000 0.62500000000000 0.87500000000000 137.327 > 9 17 Ba 0.12500000000000 0.12500000000000 0.12500000000000 137.327 > 1 18 Ba 0.62500000000000 0.12500000000000 0.12500000000000 137.327 > 1 19 Ba 0.12500000000000 0.62500000000000 0.12500000000000 137.327 > 1 20 Ba 0.62500000000000 0.62500000000000 0.12500000000000 137.327 > 1 21 Ba 0.12500000000000 0.12500000000000 0.62500000000000 137.327 > 1 22 Ba 0.62500000000000 0.12500000000000 0.62500000000000 137.327 > 1 23 Ba 0.12500000000000 0.62500000000000 0.62500000000000 137.327 > 1 24 Ba 0.62500000000000 0.62500000000000 0.62500000000000 137.327 > 1 25 Ba 0.12500000000000 0.37500000000000 0.12500000000000 137.327 > 9 26 Ba 0.62500000000000 0.37500000000000 0.12500000000000 137.327 > 9 27 Ba 0.12500000000000 0.87500000000000 0.12500000000000 137.327 > 9 28 Ba 0.62500000000000 0.87500000000000 0.12500000000000 137.327 > 9 29 Ba 0.12500000000000 0.37500000000000 0.62500000000000 137.327 > 9 30 Ba 0.62500000000000 0.37500000000000 0.62500000000000 137.327 > 9 31 Ba 0.12500000000000 0.87500000000000 0.62500000000000 137.327 > 9 32 Ba 0.62500000000000 0.87500000000000 0.62500000000000 137.327 > 9 33 Ba 0.37500000000000 0.37500000000000 0.12500000000000 137.327 > 1 34 Ba 0.87500000000000 0.37500000000000 0.12500000000000 137.327 > 1 35 Ba 0.37500000000000 0.87500000000000 0.12500000000000 137.327 > 1 36 Ba 0.87500000000000 0.87500000000000 0.12500000000000 137.327 > 1 37 Ba 0.37500000000000 0.37500000000000 0.62500000000000 137.327 > 1 38 Ba 0.87500000000000 0.37500000000000 0.62500000000000 137.327 > 1 39 Ba 0.37500000000000 0.87500000000000 0.62500000000000 137.327 > 1 40 Ba 0.87500000000000 0.87500000000000 0.62500000000000 137.327 > 1 41 Ba 0.37500000000000 0.12500000000000 0.12500000000000 137.327 > 9 42 Ba 0.87500000000000 0.12500000000000 0.12500000000000 137.327 > 9 43 Ba 0.37500000000000 0.62500000000000 0.12500000000000 137.327 > 9 44 Ba 0.87500000000000 0.62500000000000 0.12500000000000 137.327 > 9 45 Ba 0.37500000000000 0.12500000000000 0.62500000000000 137.327 > 9 46 Ba 0.87500000000000 0.12500000000000 0.62500000000000 137.327 > 9 47 Ba 0.37500000000000 0.62500000000000 0.62500000000000 137.327 > 9 48 Ba 0.87500000000000 0.62500000000000 0.62500000000000 137.327 > 9 49 Ba 0.37500000000000 0.12500000000000 0.37500000000000 137.327 > 1 50 Ba 0.87500000000000 0.12500000000000 0.37500000000000 137.327 > 1 51 Ba 0.37500000000000 0.62500000000000 0.37500000000000 137.327 > 1 52 Ba 0.87500000000000 0.62500000000000 0.37500000000000 137.327 > 1 53 Ba 0.37500000000000 0.12500000000000 0.87500000000000 137.327 > 1 54 Ba 0.87500000000000 0.12500000000000 0.87500000000000 137.327 > 1 55 Ba 0.37500000000000 0.62500000000000 0.87500000000000 137.327 > 1 56 Ba 0.87500000000000 0.62500000000000 0.87500000000000 137.327 > 1 57 Ba 0.37500000000000 0.37500000000000 0.37500000000000 137.327 > 9 58 Ba 0.87500000000000 0.37500000000000 0.37500000000000 137.327 > 9 59 Ba 0.37500000000000 0.87500000000000 0.37500000000000 137.327 > 9 60 Ba 0.87500000000000 0.87500000000000 0.37500000000000 137.327 > 9 61 Ba 0.37500000000000 0.37500000000000 0.87500000000000 137.327 > 9 62 Ba 0.87500000000000 0.37500000000000 0.87500000000000 137.327 > 9 63 Ba 0.37500000000000 0.87500000000000 0.87500000000000 137.327 > 9 64 Ba 0.87500000000000 0.87500000000000 0.87500000000000 137.327 > 9 65 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 65 66 Bi 0.50000000000000 0.00000000000000 0.00000000000000 208.980 > 65 67 Bi 0.00000000000000 0.50000000000000 0.00000000000000 208.980 > 65 68 Bi 0.50000000000000 0.50000000000000 0.00000000000000 208.980 > 65 69 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 > 65 70 Bi 0.50000000000000 0.00000000000000 0.50000000000000 208.980 > 65 71 Bi 0.00000000000000 0.50000000000000 0.50000000000000 208.980 > 65 72 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 > 65 73 Bi 0.00000000000000 0.25000000000000 0.25000000000000 208.980 > 65 74 Bi 0.50000000000000 0.25000000000000 0.25000000000000 208.980 > 65 75 Bi 0.00000000000000 0.75000000000000 0.25000000000000 208.980 > 65 76 Bi 0.50000000000000 0.75000000000000 0.25000000000000 208.980 > 65 77 Bi 0.00000000000000 0.25000000000000 0.75000000000000 208.980 > 65 78 Bi 0.50000000000000 0.25000000000000 0.75000000000000 208.980 > 65 79 Bi 0.00000000000000 0.75000000000000 0.75000000000000 208.980 > 65 80 Bi 0.50000000000000 0.75000000000000 0.75000000000000 208.980 > 65 81 Bi 0.25000000000000 0.00000000000000 0.25000000000000 208.980 > 65 82 Bi 0.75000000000000 0.00000000000000 0.25000000000000 208.980 > 65 83 Bi 0.25000000000000 0.50000000000000 0.25000000000000 208.980 > 65 84 Bi 0.75000000000000 0.50000000000000 0.25000000000000 208.980 > 65 85 Bi 0.25000000000000 0.00000000000000 0.75000000000000 208.980 > 65 86 Bi 0.75000000000000 0.00000000000000 0.75000000000000 208.980 > 65 87 Bi 0.25000000000000 0.50000000000000 0.75000000000000 208.980 > 65 88 Bi 0.75000000000000 0.50000000000000 0.75000000000000 208.980 > 65 89 Bi 0.25000000000000 0.25000000000000 0.00000000000000 208.980 > 65 90 Bi 0.75000000000000 0.25000000000000 0.00000000000000 208.980 > 65 91 Bi 0.25000000000000 0.75000000000000 0.00000000000000 208.980 > 65 92 Bi 0.75000000000000 0.75000000000000 0.00000000000000 208.980 > 65 93 Bi 0.25000000000000 0.25000000000000 0.50000000000000 208.980 > 65 94 Bi 0.75000000000000 0.25000000000000 0.50000000000000 208.980 > 65 95 Bi 0.25000000000000 0.75000000000000 0.50000000000000 208.980 > 65 96 Bi 0.75000000000000 0.75000000000000 0.50000000000000 208.980 > 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 ---------------------------- 20.9387406 0.0000000 0.0000000 0.0000000 20.9387406 0.0000000 0.0000000 0.0000000 20.9387406 -------------------------- Born effective charges -------------------------- 1 Ba 2.6251464 0.0000000 0.0000000 0.0000000 2.6251464 0.0000000 0.0000000 0.0000000 2.6251464 2 Ba 2.6251464 0.0000000 0.0000000 0.0000000 2.6251464 0.0000000 0.0000000 0.0000000 2.6251464 3 Bi -4.2373454 0.0000000 0.0000000 0.0000000 -4.2373454 0.0000000 0.0000000 0.0000000 -4.2373454 4 Au -1.0129475 0.0000000 0.0000000 0.0000000 -1.0129475 0.0000000 0.0000000 0.0000000 -1.0129475 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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: 0.80, Number of G-points: 307, Lambda: 0.38 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 0.00e+00 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 0.697 ( 0.000 0.000 0.000) 0.000 0.697 ( 0.000 0.000 0.000) 0.000 0.697 ( 0.000 0.000 0.000) 0.000 2.286 ( 0.000 0.000 0.000) 0.000 2.286 ( 0.000 0.000 0.000) 0.000 2.286 ( 0.000 0.000 0.000) 0.000 2.574 ( 0.000 0.000 0.000) 0.000 2.574 ( 0.000 0.000 0.000) 0.000 2.574 ( 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 0.00e+00 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.286 ( -7.840 7.840 7.840) 13.580 0.286 ( -7.840 7.840 7.840) 13.580 0.459 ( -11.661 11.661 11.661) 20.197 0.728 ( -1.760 1.760 1.760) 3.048 0.728 ( -1.760 1.760 1.760) 3.048 0.803 ( -4.385 4.385 4.385) 7.594 2.285 ( 0.240 -0.240 -0.240) 0.416 2.285 ( 0.240 -0.240 -0.240) 0.416 2.485 ( 4.077 -4.077 -4.077) 7.061 2.590 ( -0.952 0.952 0.952) 1.650 2.590 ( -0.952 0.952 0.952) 1.650 2.899 ( -2.397 2.397 2.397) 4.152 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( -4.305 4.305 4.305) 7.456 0.492 ( -4.305 4.305 4.305) 7.456 0.690 ( -3.229 3.229 3.229) 5.593 0.810 ( -3.280 3.280 3.280) 5.681 0.810 ( -3.280 3.280 3.280) 5.681 1.076 ( -10.762 10.762 10.762) 18.640 2.256 ( 1.566 -1.566 -1.566) 2.713 2.256 ( 1.566 -1.566 -1.566) 2.713 2.359 ( 3.133 -3.133 -3.133) 5.426 2.634 ( -1.545 1.545 1.545) 2.677 2.634 ( -1.545 1.545 1.545) 2.677 2.939 ( 0.373 -0.373 -0.373) 0.646 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( -0.769 0.769 0.769) 1.331 0.570 ( -0.769 0.769 0.769) 1.331 0.759 ( -1.492 1.492 1.492) 2.585 0.941 ( -4.340 4.340 4.340) 7.517 0.941 ( -4.340 4.340 4.340) 7.517 1.419 ( -9.512 9.512 9.512) 16.475 2.187 ( 2.436 -2.436 -2.436) 4.220 2.187 ( 2.436 -2.436 -2.436) 4.220 2.296 ( 0.583 -0.583 -0.583) 1.010 2.679 ( -1.081 1.081 1.081) 1.872 2.679 ( -1.081 1.081 1.081) 1.872 2.864 ( 4.121 -4.121 -4.121) 7.138 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 0.151 -0.151 -0.151) 0.262 0.574 ( 0.151 -0.151 -0.151) 0.262 0.804 ( -1.241 1.241 1.241) 2.150 1.077 ( -3.580 3.580 3.580) 6.201 1.077 ( -3.580 3.580 3.580) 6.201 1.706 ( -8.085 8.085 8.085) 14.004 2.109 ( 2.091 -2.091 -2.091) 3.621 2.109 ( 2.091 -2.091 -2.091) 3.621 2.307 ( -0.643 0.643 0.643) 1.113 2.683 ( 6.259 -6.259 -6.259) 10.841 2.703 ( -0.372 0.372 0.372) 0.644 2.703 ( -0.372 0.372 0.372) 0.644 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 0.028 -0.028 -0.028) 0.048 0.571 ( 0.028 -0.028 -0.028) 0.048 0.836 ( -0.566 0.566 0.566) 0.981 1.162 ( -1.411 1.411 1.411) 2.445 1.162 ( -1.411 1.411 1.411) 2.445 1.963 ( -7.007 7.007 7.007) 12.136 2.059 ( 0.810 -0.810 -0.810) 1.403 2.059 ( 0.810 -0.810 -0.810) 1.403 2.263 ( 4.059 -4.059 -4.059) 7.031 2.524 ( 2.130 -2.130 -2.130) 3.689 2.708 ( -0.050 0.050 0.050) 0.086 2.708 ( -0.050 0.050 0.050) 0.086 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.310 ( -0.000 0.000 13.063) 13.063 0.310 ( -0.000 0.000 13.063) 13.063 0.504 ( -0.000 0.000 13.838) 13.838 0.734 ( -0.000 0.000 2.965) 2.965 0.734 ( -0.000 0.000 2.965) 2.965 0.863 ( -0.000 0.000 14.608) 14.608 2.202 ( 0.000 -0.000 -5.986) 5.986 2.202 ( 0.000 -0.000 -5.986) 5.986 2.499 ( 0.000 -0.000 -6.735) 6.735 2.664 ( -0.000 0.000 6.375) 6.375 2.664 ( -0.000 0.000 6.375) 6.375 2.883 ( -0.000 0.000 3.886) 3.886 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( -2.046 2.046 7.649) 8.178 0.487 ( -3.223 3.223 9.169) 10.239 0.645 ( -3.437 3.437 3.574) 6.034 0.782 ( -1.278 1.278 2.979) 3.484 0.797 ( -2.450 2.450 3.512) 4.934 1.104 ( -3.089 3.089 20.555) 21.014 2.143 ( -0.926 0.926 -7.078) 7.198 2.163 ( -2.034 2.034 -8.656) 9.121 2.444 ( -2.865 2.865 -9.237) 10.087 2.640 ( 6.600 -6.600 9.878) 13.590 2.728 ( 0.725 -0.725 6.390) 6.472 2.951 ( -0.517 0.517 2.372) 2.482 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( -0.469 0.469 1.970) 2.079 0.602 ( -0.188 0.188 3.893) 3.902 0.726 ( -1.965 1.965 0.635) 2.850 0.872 ( -3.981 3.981 3.456) 6.606 0.919 ( -4.148 4.148 4.603) 7.457 1.399 ( -4.637 4.637 15.867) 17.168 2.082 ( -0.914 0.914 -7.698) 7.805 2.093 ( -1.346 1.346 -9.763) 9.947 2.407 ( -1.991 1.991 -7.126) 7.662 2.637 ( 3.371 -3.371 8.935) 10.127 2.768 ( 1.463 -1.463 5.055) 5.462 2.925 ( 3.589 -3.589 -0.938) 5.162 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( -0.021 0.021 0.283) 0.285 0.605 ( 1.384 -1.384 0.682) 2.073 0.764 ( -1.819 1.819 -0.798) 2.694 1.013 ( -4.701 4.701 3.245) 7.398 1.060 ( -3.488 3.488 4.811) 6.891 1.643 ( -5.433 5.433 8.438) 11.412 2.023 ( -1.201 1.201 -6.640) 6.854 2.026 ( -2.059 2.059 -8.607) 9.086 2.384 ( -1.102 1.102 -3.428) 3.765 2.665 ( 2.136 -2.136 5.931) 6.656 2.774 ( 2.032 -2.032 3.199) 4.301 2.786 ( 6.249 -6.249 -2.813) 9.275 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( -0.155 0.155 0.580) 0.621 0.580 ( 0.806 -0.806 -0.345) 1.191 0.791 ( -1.946 1.946 -2.083) 3.452 1.127 ( -2.956 2.956 1.316) 4.382 1.164 ( -1.460 1.460 3.543) 4.100 1.814 ( -6.289 6.289 -3.661) 9.618 2.000 ( -2.082 2.082 -3.657) 4.695 2.022 ( -3.514 3.514 -0.189) 4.973 2.336 ( 3.029 -3.029 -4.866) 6.483 2.607 ( 4.370 -4.370 0.539) 6.203 2.708 ( 1.516 -1.516 4.005) 4.543 2.753 ( 2.101 -2.101 1.548) 3.350 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 0.190 -0.190 -0.994) 1.029 0.577 ( -0.079 0.079 0.971) 0.977 0.797 ( -1.364 1.364 -3.454) 3.956 1.163 ( -0.218 0.218 -1.183) 1.223 1.189 ( 1.308 -1.308 0.409) 1.895 1.829 ( -4.555 4.555 -11.871) 13.506 2.036 ( -2.897 2.897 0.092) 4.099 2.086 ( 4.076 -4.076 -6.010) 8.327 2.251 ( -3.534 3.534 6.824) 8.458 2.571 ( 1.638 -1.638 2.827) 3.655 2.720 ( 1.721 -1.721 0.089) 2.435 2.726 ( 0.623 -0.623 3.234) 3.352 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( -0.326 0.326 -1.360) 1.436 0.592 ( -0.086 0.086 1.466) 1.471 0.776 ( -0.635 0.635 -4.053) 4.151 1.117 ( 3.732 -3.732 -3.062) 6.101 1.117 ( 2.302 -2.302 -2.445) 4.071 1.770 ( 1.435 -1.435 -8.227) 8.474 1.905 ( 0.079 -0.079 -9.787) 9.788 2.124 ( -3.209 3.209 3.246) 5.580 2.417 ( 0.361 -0.361 7.599) 7.616 2.605 ( -3.383 3.383 2.587) 5.439 2.679 ( 1.283 -1.283 -1.552) 2.388 2.758 ( -0.439 0.439 3.689) 3.741 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( -0.395 0.395 -1.407) 1.514 0.608 ( 0.508 -0.508 1.446) 1.614 0.743 ( -0.159 0.159 -3.445) 3.452 0.976 ( 4.663 -4.663 -4.467) 7.965 1.019 ( 4.133 -4.133 -2.054) 6.196 1.568 ( 9.633 -9.633 -3.685) 14.113 1.897 ( -8.080 8.080 -10.981) 15.847 2.242 ( -2.892 2.892 5.625) 6.954 2.426 ( 3.595 -3.595 6.312) 8.105 2.624 ( 1.188 -1.188 -3.762) 4.120 2.699 ( -2.112 2.112 -0.525) 3.033 2.852 ( -2.892 2.892 5.800) 7.097 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 1.670 -1.670 -1.544) 2.822 0.568 ( 3.922 -3.922 -1.300) 5.697 0.706 ( 1.069 -1.069 -1.849) 2.388 0.841 ( 3.617 -3.617 -2.379) 5.641 0.898 ( 5.052 -5.052 -0.981) 7.212 1.280 ( 12.936 -12.936 -2.931) 18.528 1.985 ( -8.502 8.502 -6.928) 13.877 2.364 ( -1.103 1.103 7.716) 7.872 2.437 ( 1.056 -1.056 5.250) 5.458 2.542 ( 0.763 -0.763 -6.786) 6.871 2.702 ( 0.779 -0.779 -0.625) 1.266 2.949 ( -0.919 0.919 2.637) 2.940 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 7.833 -7.833 0.000) 11.077 0.424 ( 6.157 -6.157 0.000) 8.708 0.630 ( 5.839 -5.839 0.000) 8.257 0.764 ( 2.506 -2.506 0.000) 3.545 0.788 ( 4.127 -4.127 0.000) 5.837 0.966 ( 12.448 -12.448 0.000) 17.604 2.112 ( -6.692 6.692 0.000) 9.464 2.391 ( 4.023 -4.023 0.000) 5.690 2.482 ( -1.771 1.771 0.000) 2.505 2.510 ( -2.960 2.960 0.000) 4.187 2.663 ( 2.296 -2.296 0.000) 3.247 2.945 ( 2.208 -2.208 0.000) 3.123 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( -0.000 0.000 8.745) 8.745 0.556 ( -0.000 0.000 8.745) 8.745 0.638 ( -0.000 0.000 2.469) 2.469 0.804 ( -0.000 0.000 2.867) 2.867 0.804 ( -0.000 0.000 2.867) 2.867 1.317 ( -0.000 0.000 21.668) 21.668 2.058 ( 0.000 -0.000 -6.863) 6.863 2.058 ( 0.000 -0.000 -6.863) 6.863 2.282 ( 0.000 -0.000 -12.799) 12.799 2.803 ( -0.000 0.000 5.605) 5.605 2.803 ( -0.000 0.000 5.605) 5.605 2.986 ( -0.000 0.000 4.857) 4.857 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 1.786 -1.786 3.718) 4.495 0.643 ( -0.324 0.324 4.326) 4.350 0.698 ( -1.740 1.740 1.549) 2.908 0.847 ( -1.618 1.618 2.803) 3.618 0.871 ( -3.487 3.487 3.076) 5.811 1.539 ( -0.016 0.016 16.998) 16.998 1.977 ( 0.043 -0.043 -8.320) 8.320 1.986 ( -0.389 0.389 -7.055) 7.077 2.188 ( -4.794 4.794 -13.163) 14.807 2.825 ( 2.883 -2.883 6.121) 7.355 2.847 ( 0.971 -0.971 4.140) 4.361 3.005 ( 2.849 -2.849 2.719) 4.861 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 1.460 -1.460 1.957) 2.845 0.646 ( 1.711 -1.711 0.194) 2.428 0.727 ( -0.847 0.847 -0.536) 1.312 0.948 ( -4.159 4.159 2.935) 6.574 1.013 ( -5.197 5.197 3.982) 8.359 1.656 ( 0.251 -0.251 3.728) 3.745 1.907 ( -1.603 1.603 -5.492) 5.942 1.925 ( -1.029 1.029 -6.223) 6.391 2.195 ( -6.556 6.556 -8.857) 12.822 2.814 ( 3.547 -3.547 3.118) 5.906 2.851 ( 1.912 -1.912 2.478) 3.668 2.926 ( 6.192 -6.192 3.574) 9.458 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 0.734 -0.734 1.972) 2.228 0.602 ( 1.627 -1.627 -0.797) 2.435 0.736 ( -0.994 0.994 -1.503) 2.058 1.065 ( -3.838 3.838 1.174) 5.554 1.162 ( -3.173 3.173 4.690) 6.490 1.644 ( -2.566 2.566 -8.034) 8.815 1.906 ( -2.420 2.420 -3.700) 5.040 1.927 ( -4.064 4.064 -2.902) 6.439 2.257 ( -4.212 4.212 -3.196) 6.760 2.693 ( 5.867 -5.867 -3.261) 8.915 2.822 ( 2.472 -2.472 1.216) 3.701 2.879 ( 4.894 -4.894 8.597) 11.037 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 0.981 -0.981 -1.003) 1.712 0.597 ( 0.439 -0.439 2.083) 2.173 0.734 ( -0.844 0.844 -2.580) 2.843 1.129 ( -1.743 1.743 -0.932) 2.635 1.223 ( 1.006 -1.006 1.550) 2.104 1.611 ( -3.591 3.591 -10.322) 11.504 1.952 ( -3.894 3.894 -0.808) 5.566 2.003 ( -5.259 5.259 -5.775) 9.416 2.288 ( 0.403 -0.403 3.614) 3.659 2.574 ( 0.748 -0.748 -2.710) 2.909 2.773 ( 2.625 -2.625 0.380) 3.732 2.862 ( 4.763 -4.763 7.050) 9.751 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 0.416 -0.416 -1.216) 1.352 0.610 ( 0.280 -0.280 1.749) 1.793 0.717 ( -0.593 0.593 -3.175) 3.284 1.125 ( 0.572 -0.572 -1.785) 1.960 1.162 ( 3.438 -3.438 -2.638) 5.531 1.583 ( -4.077 4.077 -9.098) 10.771 1.941 ( 4.367 -4.367 -4.951) 7.915 2.052 ( -4.866 4.866 0.978) 6.950 2.412 ( -5.447 5.447 6.249) 9.919 2.578 ( -2.046 2.046 -1.360) 3.198 2.716 ( 2.621 -2.621 -0.298) 3.719 2.826 ( 3.645 -3.645 4.229) 6.667 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( -0.355 0.355 -0.825) 0.966 0.624 ( -0.078 0.078 0.952) 0.958 0.699 ( -0.627 0.627 -2.007) 2.195 1.037 ( 4.563 -4.563 -2.940) 7.092 1.073 ( 2.444 -2.444 -1.169) 3.649 1.615 ( -6.040 6.040 -4.821) 9.808 1.762 ( 7.647 -7.647 -2.683) 11.142 2.182 ( -5.480 5.480 1.607) 7.915 2.539 ( 0.707 -0.707 2.990) 3.153 2.629 ( -3.481 3.481 0.242) 4.928 2.650 ( 2.893 -2.893 -0.872) 4.184 2.833 ( -1.834 1.834 2.121) 3.350 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( -0.170 0.170 0.000) 0.241 0.620 ( 1.229 -1.229 0.000) 1.738 0.702 ( -0.408 0.408 0.000) 0.577 0.917 ( 4.558 -4.558 0.000) 6.446 0.995 ( 4.037 -4.037 0.000) 5.709 1.535 ( 10.999 -10.999 0.000) 15.555 1.757 ( -8.496 8.496 0.000) 12.015 2.318 ( -5.499 5.499 0.000) 7.776 2.505 ( 2.637 -2.637 0.000) 3.730 2.570 ( 3.654 -3.654 0.000) 5.168 2.687 ( -1.567 1.567 0.000) 2.216 2.919 ( -3.348 3.348 0.000) 4.735 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( -0.000 0.000 1.022) 1.022 0.677 ( -0.000 0.000 2.038) 2.038 0.677 ( -0.000 0.000 2.038) 2.038 0.853 ( -0.000 0.000 1.654) 1.654 0.853 ( -0.000 0.000 1.654) 1.654 1.731 ( -0.000 0.000 15.259) 15.259 1.906 ( 0.000 -0.000 -6.743) 6.743 1.906 ( 0.000 -0.000 -6.743) 6.743 1.949 ( 0.000 -0.000 -16.959) 16.959 2.897 ( -0.000 0.000 2.762) 2.762 2.897 ( -0.000 0.000 2.762) 2.762 3.081 ( -0.000 0.000 3.629) 3.629 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( 1.752 -1.752 0.916) 2.641 0.672 ( 0.951 -0.951 -1.254) 1.839 0.704 ( -0.746 0.746 -0.940) 1.413 0.897 ( -2.591 2.591 1.396) 3.921 0.928 ( -4.977 4.977 1.976) 7.311 1.700 ( 3.896 -3.896 -8.703) 10.300 1.818 ( -0.830 0.830 -5.666) 5.786 1.841 ( -0.621 0.621 -5.768) 5.835 1.988 ( -6.442 6.442 1.494) 9.232 2.895 ( 2.273 -2.273 0.655) 3.280 2.907 ( 1.112 -1.112 1.367) 2.084 3.080 ( 3.188 -3.188 3.843) 5.924 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 1.426 -1.426 -1.824) 2.719 0.628 ( 0.907 -0.907 1.313) 1.836 0.707 ( -0.624 0.624 -1.031) 1.357 0.986 ( -4.061 4.061 0.402) 5.758 1.105 ( -7.141 7.141 4.739) 11.156 1.540 ( 1.240 -1.240 -9.417) 9.579 1.768 ( -2.827 2.827 -9.739) 10.528 1.818 ( -2.042 2.042 -3.386) 4.451 2.149 ( -5.223 5.223 3.346) 8.109 2.795 ( 5.785 -5.785 -2.151) 8.460 2.882 ( 1.983 -1.983 0.492) 2.847 3.056 ( 3.588 -3.588 5.585) 7.546 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 1.222 -1.222 -0.995) 1.995 0.635 ( 0.449 -0.449 2.179) 2.269 0.705 ( -0.195 0.195 -1.230) 1.261 1.066 ( -3.126 3.126 -0.691) 4.475 1.277 ( -0.370 0.370 5.841) 5.864 1.447 ( -2.048 2.048 -7.782) 8.303 1.763 ( -7.732 7.732 -9.965) 14.795 1.858 ( -3.657 3.657 -0.913) 5.252 2.286 ( -3.942 3.942 3.273) 6.464 2.625 ( 6.363 -6.363 -2.529) 9.347 2.835 ( 2.517 -2.517 0.133) 3.562 3.032 ( 4.146 -4.146 4.906) 7.645 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 1.193 -1.193 -0.534) 1.770 0.643 ( 0.931 -0.931 1.609) 2.079 0.689 ( 0.104 -0.104 -1.322) 1.330 1.104 ( -1.132 1.132 -0.838) 1.807 1.231 ( 4.773 -4.773 -0.383) 6.761 1.441 ( -2.354 2.354 -4.201) 5.360 1.875 ( -6.696 6.696 -3.662) 10.153 1.949 ( -4.758 4.758 0.148) 6.730 2.399 ( -2.332 2.332 4.865) 5.878 2.504 ( 0.437 -0.437 -3.533) 3.587 2.776 ( 2.805 -2.805 -0.017) 3.967 2.972 ( 5.114 -5.114 2.608) 7.688 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 0.585 -0.585 0.000) 0.827 0.633 ( 0.502 -0.502 0.000) 0.710 0.681 ( -0.092 0.092 0.000) 0.130 1.102 ( 0.768 -0.768 0.000) 1.086 1.120 ( 4.551 -4.551 0.000) 6.436 1.475 ( -3.572 3.572 0.000) 5.052 1.888 ( 3.657 -3.657 0.000) 5.171 2.065 ( -5.514 5.514 0.000) 7.798 2.502 ( -4.102 4.102 0.000) 5.801 2.541 ( -4.514 4.514 0.000) 6.384 2.712 ( 2.967 -2.967 0.000) 4.196 2.876 ( 4.234 -4.234 0.000) 5.988 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 0.000 -0.000 -2.945) 2.945 0.658 ( 0.000 -0.000 -2.945) 2.945 0.684 ( 0.000 -0.000 -0.132) 0.132 0.872 ( 0.000 -0.000 -0.042) 0.042 0.872 ( 0.000 -0.000 -0.042) 0.042 1.566 ( 0.000 -0.000 -16.680) 16.680 1.774 ( 0.000 -0.000 -4.911) 4.911 1.774 ( 0.000 -0.000 -4.911) 4.911 1.980 ( -0.000 0.000 7.490) 7.490 2.928 ( -0.000 0.000 0.338) 0.338 2.928 ( -0.000 0.000 0.338) 0.338 3.146 ( -0.000 0.000 2.317) 2.317 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 0.430 -0.430 -2.868) 2.932 0.631 ( -0.534 0.534 -1.970) 2.110 0.685 ( -0.449 0.449 -0.400) 0.750 0.903 ( -2.989 2.989 -0.549) 4.263 0.962 ( -7.832 7.832 1.292) 11.151 1.415 ( -1.411 1.411 -12.535) 12.693 1.689 ( 2.747 -2.747 -4.565) 5.995 1.743 ( -1.411 1.411 -2.939) 3.552 2.092 ( -3.709 3.709 3.829) 6.494 2.887 ( 3.695 -3.695 -0.755) 5.280 2.917 ( 1.032 -1.032 -0.126) 1.464 3.153 ( 1.336 -1.336 2.471) 3.110 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 0.431 -0.431 -1.132) 1.286 0.643 ( -1.215 1.215 0.180) 1.727 0.691 ( -0.247 0.247 -0.333) 0.483 0.979 ( -4.007 4.007 -0.505) 5.689 1.227 ( -11.102 11.102 5.933) 16.785 1.356 ( -2.746 2.746 -6.194) 7.311 1.559 ( 2.826 -2.826 -7.183) 8.220 1.774 ( -3.082 3.082 -0.836) 4.438 2.215 ( -4.605 4.605 1.691) 6.728 2.758 ( 6.683 -6.683 -0.917) 9.495 2.883 ( 1.850 -1.850 -0.096) 2.617 3.141 ( 2.246 -2.246 2.015) 3.762 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 0.941 -0.941 0.000) 1.331 0.673 ( -0.826 0.826 0.000) 1.168 0.680 ( 0.949 -0.949 0.000) 1.343 1.055 ( -2.930 2.930 0.000) 4.144 1.343 ( 2.094 -2.094 0.000) 2.961 1.391 ( 2.087 -2.087 0.000) 2.951 1.606 ( -13.990 13.990 0.000) 19.784 1.851 ( -4.136 4.136 0.000) 5.849 2.329 ( -4.847 4.847 0.000) 6.854 2.594 ( 7.121 -7.121 0.000) 10.070 2.835 ( 2.474 -2.474 0.000) 3.499 3.087 ( 3.848 -3.848 0.000) 5.441 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 0.000 -0.000 -2.197) 2.197 0.591 ( 0.000 -0.000 -2.197) 2.197 0.675 ( 0.000 -0.000 -0.386) 0.386 0.860 ( 0.000 -0.000 -0.638) 0.638 0.860 ( 0.000 -0.000 -0.638) 0.638 1.277 ( 0.000 -0.000 -7.779) 7.779 1.700 ( 0.000 -0.000 -1.677) 1.677 1.700 ( 0.000 -0.000 -1.677) 1.677 2.079 ( -0.000 0.000 1.926) 1.926 2.926 ( 0.000 -0.000 -0.245) 0.245 2.926 ( 0.000 -0.000 -0.245) 0.245 3.182 ( -0.000 0.000 0.903) 0.903 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( -0.129 0.129 0.000) 0.182 0.603 ( -1.817 1.817 0.000) 2.569 0.680 ( -0.557 0.557 0.000) 0.787 0.893 ( -3.094 3.094 0.000) 4.376 0.983 ( -10.737 10.737 0.000) 15.185 1.255 ( -1.850 1.850 0.000) 2.616 1.637 ( 4.439 -4.439 0.000) 6.277 1.712 ( -1.862 1.862 0.000) 2.633 2.132 ( -3.472 3.472 0.000) 4.910 2.877 ( 4.132 -4.132 0.000) 5.844 2.914 ( 0.954 -0.954 0.000) 1.349 3.181 ( 0.651 -0.651 0.000) 0.921 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( -0.000 -0.949 4.248) 4.352 0.583 ( -0.000 1.957 6.098) 6.405 0.694 ( -0.000 1.958 1.487) 2.459 0.832 ( -0.000 2.671 3.384) 4.311 0.869 ( -0.000 6.245 3.437) 7.128 1.354 ( -0.000 4.366 18.762) 19.263 1.947 ( 0.000 -8.004 -7.976) 11.300 2.223 ( -0.000 12.828 -8.235) 15.243 2.336 ( 0.000 2.584 -11.470) 11.758 2.712 ( -0.000 -7.014 10.909) 12.969 2.758 ( -0.000 -3.664 4.676) 5.940 2.974 ( 0.000 -1.435 0.634) 1.569 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( -0.142 -2.055 1.690) 2.665 0.634 ( 0.522 -0.668 1.774) 1.966 0.714 ( -1.626 -0.406 -0.140) 1.681 0.928 ( -2.511 4.904 3.823) 6.706 0.990 ( -1.915 5.600 3.745) 7.003 1.584 ( -0.384 4.843 11.911) 12.863 1.804 ( -6.917 -8.443 -7.225) 13.089 2.181 ( 6.240 6.476 -10.351) 13.712 2.324 ( -4.079 9.319 -8.382) 13.181 2.727 ( 2.684 -5.422 7.039) 9.282 2.775 ( -0.778 -5.809 6.974) 9.109 2.910 ( 3.166 -4.565 -2.440) 6.068 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( -0.684 -1.688 1.154) 2.156 0.616 ( 1.907 -0.820 0.157) 2.082 0.729 ( -2.974 -0.406 -0.882) 3.129 1.056 ( -3.170 4.978 2.393) 6.369 1.108 ( -3.091 2.598 4.257) 5.868 1.672 ( -5.539 -1.558 -4.030) 7.025 1.825 ( -6.965 1.541 3.652) 8.014 2.070 ( 2.605 3.423 -9.651) 10.566 2.376 ( 0.710 9.005 -5.854) 10.764 2.679 ( 1.482 -7.427 0.413) 7.584 2.761 ( 2.890 -7.323 3.425) 8.585 2.822 ( 3.327 -1.094 4.225) 5.487 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( -0.717 -0.743 0.704) 1.249 0.594 ( 1.747 0.042 0.569) 1.838 0.746 ( -2.823 -0.073 -1.797) 3.347 1.135 ( -1.740 1.776 0.022) 2.486 1.196 ( -1.243 0.829 2.736) 3.117 1.675 ( -8.366 -1.216 -6.397) 10.601 1.946 ( -4.376 3.085 -3.952) 6.655 2.028 ( -4.576 2.655 -1.915) 5.626 2.326 ( 6.408 -1.006 -2.694) 7.024 2.607 ( 0.851 -0.663 -0.222) 1.101 2.707 ( -0.408 -3.462 0.212) 3.492 2.837 ( 5.715 -0.457 7.259) 9.250 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 0.000 -3.125 2.132) 3.783 0.666 ( -0.000 -1.002 1.444) 1.758 0.708 ( 0.000 -0.126 -0.377) 0.398 0.900 ( -0.000 4.001 2.413) 4.672 0.944 ( -0.000 7.025 3.283) 7.754 1.694 ( -0.000 -0.629 10.192) 10.212 1.769 ( 0.000 -7.761 -8.113) 11.227 2.041 ( 0.000 3.924 -14.461) 14.983 2.079 ( -0.000 12.588 -3.824) 13.156 2.840 ( 0.000 -5.000 2.602) 5.636 2.887 ( -0.000 -0.847 3.401) 3.505 2.999 ( 0.000 -7.072 3.251) 7.783 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 0.318 -2.738 1.540) 3.158 0.649 ( 1.817 -0.943 -0.037) 2.048 0.705 ( -1.447 -0.483 -0.522) 1.612 0.991 ( -2.376 5.396 1.728) 6.144 1.079 ( -2.679 6.155 4.578) 8.125 1.615 ( -0.354 -3.967 -6.034) 7.230 1.782 ( -3.980 0.461 0.818) 4.089 1.920 ( -0.013 3.408 -12.701) 13.151 2.207 ( -0.673 12.181 -0.742) 12.222 2.785 ( 1.853 -7.226 0.273) 7.464 2.850 ( 0.964 -5.403 -1.893) 5.806 2.977 ( 2.628 -4.206 8.079) 9.480 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 0.354 -1.656 0.603) 1.798 0.628 ( 2.168 0.122 1.452) 2.613 0.712 ( -1.139 -0.031 -0.578) 1.278 1.087 ( -1.629 4.561 0.672) 4.890 1.212 ( -2.020 1.175 5.316) 5.807 1.546 ( -2.038 1.116 -6.516) 6.918 1.827 ( -5.452 0.171 -4.209) 6.889 1.867 ( -5.410 5.389 -8.401) 11.352 2.324 ( 1.826 8.333 1.660) 8.691 2.646 ( 4.313 -6.040 -2.539) 7.844 2.773 ( -1.209 -7.464 0.309) 7.567 2.993 ( 4.946 -1.550 7.155) 8.835 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 1.444 -0.106 -0.220) 1.464 0.630 ( 1.644 -0.104 2.270) 2.805 0.709 ( -0.072 0.192 -1.403) 1.418 1.132 ( 0.711 1.764 0.189) 1.912 1.230 ( 2.462 -2.663 0.161) 3.630 1.522 ( -1.704 3.247 -6.687) 7.626 1.855 ( -9.226 -1.549 -2.597) 9.709 1.926 ( -7.302 2.531 -5.555) 9.518 2.382 ( 3.147 2.156 5.173) 6.428 2.570 ( 1.135 3.644 -2.705) 4.678 2.714 ( -1.601 -6.294 0.341) 6.503 2.982 ( 7.344 -0.513 4.940) 8.866 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 1.958 1.325 -0.364) 2.392 0.635 ( 1.159 0.227 1.428) 1.853 0.693 ( 0.187 0.414 -1.472) 1.540 1.108 ( 2.253 -3.964 -0.484) 4.585 1.143 ( 4.211 -1.065 -2.405) 4.965 1.518 ( -2.372 4.425 -4.549) 6.775 1.868 ( -0.646 -5.312 -1.854) 5.663 1.979 ( -11.405 -1.488 -0.728) 11.525 2.434 ( -2.796 -4.286 2.799) 5.833 2.608 ( 0.400 7.523 -0.378) 7.544 2.707 ( -1.661 2.801 0.210) 3.264 2.930 ( 8.926 0.550 2.322) 9.239 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 1.694 2.542 0.000) 3.055 0.641 ( 0.824 1.025 0.000) 1.315 0.692 ( -0.383 0.828 0.000) 0.912 1.009 ( 3.384 -5.354 -0.000) 6.334 1.071 ( 3.645 -3.235 0.000) 4.873 1.598 ( -5.486 7.208 0.000) 9.058 1.754 ( 6.841 -5.940 0.000) 9.060 2.101 ( -12.935 -1.264 -0.000) 12.997 2.381 ( -4.941 -13.258 -0.000) 14.149 2.691 ( 1.238 7.849 0.000) 7.946 2.800 ( 2.825 9.807 0.000) 10.206 2.863 ( 4.464 1.082 0.000) 4.593 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 0.000 -2.006 -0.842) 2.176 0.661 ( 0.000 0.119 -1.391) 1.396 0.690 ( 0.000 0.247 -0.492) 0.550 0.930 ( -0.000 4.898 0.441) 4.917 1.012 ( -0.000 10.092 2.836) 10.483 1.565 ( 0.000 -0.581 -11.391) 11.406 1.745 ( 0.000 -1.286 -3.569) 3.794 1.767 ( 0.000 -0.068 -8.316) 8.316 2.102 ( -0.000 9.637 4.171) 10.501 2.874 ( 0.000 -4.887 0.619) 4.926 2.886 ( 0.000 -4.317 -1.513) 4.574 3.103 ( -0.000 -3.067 4.487) 5.435 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 0.574 -0.926 -0.729) 1.311 0.654 ( 0.998 1.202 0.465) 1.630 0.698 ( -0.374 0.622 0.006) 0.726 1.015 ( -1.293 6.785 1.063) 6.988 1.200 ( -3.781 9.647 6.358) 12.157 1.460 ( 1.449 2.022 -8.064) 8.439 1.661 ( -0.581 1.484 -9.669) 9.799 1.733 ( -5.993 -1.752 -3.163) 6.999 2.251 ( -0.178 9.934 2.690) 10.293 2.757 ( 4.836 -7.688 -1.691) 9.239 2.835 ( -1.785 -6.356 -0.042) 6.602 3.116 ( 2.365 -1.463 4.340) 5.154 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 1.533 -0.128 -0.161) 1.546 0.670 ( 1.222 0.846 1.799) 2.334 0.700 ( 0.773 0.486 -0.752) 1.183 1.105 ( 1.416 6.658 1.034) 6.885 1.334 ( 4.071 -4.691 4.260) 7.531 1.409 ( -0.529 4.900 -3.670) 6.145 1.660 ( -9.566 9.281 -7.497) 15.292 1.776 ( -9.555 -2.102 -1.201) 9.857 2.382 ( 0.440 9.479 2.148) 9.729 2.596 ( 5.610 -6.515 -1.514) 8.730 2.779 ( -1.602 -7.314 0.121) 7.488 3.102 ( 5.031 -0.963 2.560) 5.726 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 2.270 0.346 0.000) 2.296 0.665 ( 2.233 -0.350 0.000) 2.260 0.688 ( 0.722 0.470 0.000) 0.862 1.144 ( 3.512 4.226 0.000) 5.495 1.218 ( 4.791 -6.673 -0.000) 8.215 1.437 ( -0.287 3.580 0.000) 3.592 1.825 ( -8.750 3.248 -0.000) 9.333 1.862 ( -11.649 -2.300 -0.000) 11.873 2.480 ( 3.137 -2.336 0.000) 3.911 2.504 ( 0.310 9.936 0.000) 9.941 2.718 ( -1.605 -6.337 -0.000) 6.537 3.037 ( 7.636 -0.539 0.000) 7.655 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 0.000 0.223 -1.315) 1.334 0.628 ( -0.000 2.748 -1.079) 2.952 0.689 ( 0.000 1.086 0.032) 1.086 0.942 ( -0.000 7.062 0.896) 7.119 1.063 ( -0.000 15.412 1.463) 15.481 1.322 ( -0.000 3.844 -7.801) 8.696 1.659 ( -0.000 -3.565 -2.724) 4.487 1.671 ( 0.000 -2.506 -1.583) 2.964 2.172 ( -0.000 7.924 1.641) 8.092 2.857 ( -0.000 -6.112 -0.776) 6.161 2.877 ( 0.000 -4.367 -0.048) 4.367 3.172 ( 0.000 -0.687 1.630) 1.769 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 0.779 0.447 0.000) 0.899 0.660 ( -0.276 2.812 0.000) 2.825 0.700 ( 0.626 0.970 0.000) 1.155 1.038 ( 1.246 9.154 0.000) 9.238 1.321 ( -9.475 16.977 0.000) 19.442 1.328 ( -0.720 4.437 0.000) 4.496 1.519 ( 6.986 -6.315 0.000) 9.417 1.701 ( -8.061 -2.826 -0.000) 8.542 2.283 ( -0.407 9.649 0.000) 9.657 2.737 ( 5.012 -8.041 -0.000) 9.475 2.835 ( -1.763 -6.077 -0.000) 6.327 3.165 ( 2.200 -0.610 0.000) 2.283 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( -0.000 -1.862 1.383) 2.319 0.662 ( -0.000 0.012 1.142) 1.142 0.693 ( -0.000 -0.004 0.616) 0.616 1.066 ( -0.000 6.918 2.309) 7.293 1.179 ( -0.000 2.784 6.463) 7.037 1.520 ( 0.000 -3.394 -2.188) 4.038 1.772 ( 0.000 4.197 -5.074) 6.585 1.796 ( -0.000 2.759 -13.519) 13.798 2.346 ( -0.000 10.912 1.481) 11.012 2.719 ( -0.000 -8.847 1.087) 8.913 2.738 ( 0.000 -7.473 -3.232) 8.142 3.050 ( 0.000 -1.485 7.356) 7.504 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 0.529 -0.524 1.227) 1.435 0.674 ( 1.735 0.445 2.072) 2.738 0.707 ( -0.332 0.018 0.734) 0.806 1.171 ( 2.427 5.822 3.930) 7.431 1.257 ( -0.145 -2.415 6.007) 6.475 1.487 ( -1.659 -1.051 -1.537) 2.494 1.700 ( -2.966 1.564 -9.736) 10.297 1.765 ( -5.485 2.886 -9.101) 11.011 2.458 ( 2.297 5.687 3.465) 7.045 2.609 ( 2.086 -4.274 -1.005) 4.861 2.670 ( -2.129 -4.939 -0.837) 5.444 3.097 ( 2.749 -0.337 5.426) 6.092 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 0.000 0.062 0.148) 0.160 0.685 ( -0.000 2.070 0.713) 2.189 0.711 ( -0.000 0.661 0.658) 0.932 1.138 ( -0.000 9.877 4.059) 10.678 1.356 ( -0.000 5.110 9.261) 10.577 1.426 ( 0.000 4.714 -6.742) 8.227 1.590 ( -0.000 0.723 -9.900) 9.926 1.600 ( 0.000 -3.312 -2.754) 4.307 2.391 ( -0.000 10.903 1.503) 11.006 2.687 ( -0.000 -7.628 -1.245) 7.729 2.736 ( 0.000 -8.374 0.373) 8.383 3.160 ( -0.000 -0.315 2.570) 2.589 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 0.959 0.219 0.000) 0.983 0.707 ( 0.647 1.222 0.000) 1.383 0.711 ( 1.379 -0.211 0.000) 1.395 1.253 ( 5.269 9.302 0.000) 10.691 1.346 ( 6.668 -8.275 -0.000) 10.627 1.438 ( -0.221 3.608 0.000) 3.615 1.606 ( -8.490 6.000 -0.000) 10.396 1.610 ( -9.637 -4.364 -0.000) 10.579 2.519 ( 0.555 10.884 0.000) 10.899 2.577 ( 4.513 -5.174 -0.000) 6.865 2.666 ( -2.994 -7.676 -0.000) 8.239 3.158 ( 2.875 -0.064 0.000) 2.876 =================== 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 2.215 2.215 2.215 0.000 -0.000 -0.000 3/15972 20.0 1.173 1.173 1.173 0.000 -0.000 -0.000 3/15972 30.0 1.041 1.041 1.041 0.000 -0.000 -0.000 3/15972 40.0 0.950 0.950 0.950 0.000 -0.000 -0.000 3/15972 50.0 0.857 0.857 0.857 0.000 -0.000 -0.000 3/15972 60.0 0.771 0.771 0.771 0.000 -0.000 -0.000 3/15972 70.0 0.694 0.694 0.694 0.000 -0.000 -0.000 3/15972 80.0 0.628 0.628 0.628 0.000 -0.000 -0.000 3/15972 90.0 0.572 0.572 0.572 0.000 -0.000 -0.000 3/15972 100.0 0.524 0.524 0.524 0.000 -0.000 -0.000 3/15972 110.0 0.483 0.483 0.483 0.000 -0.000 -0.000 3/15972 120.0 0.447 0.447 0.447 0.000 -0.000 -0.000 3/15972 130.0 0.416 0.416 0.416 0.000 -0.000 -0.000 3/15972 140.0 0.389 0.389 0.389 0.000 -0.000 -0.000 3/15972 150.0 0.365 0.365 0.365 0.000 -0.000 -0.000 3/15972 160.0 0.344 0.344 0.344 0.000 -0.000 -0.000 3/15972 170.0 0.325 0.325 0.325 0.000 -0.000 -0.000 3/15972 180.0 0.308 0.308 0.308 0.000 -0.000 -0.000 3/15972 190.0 0.292 0.292 0.292 0.000 -0.000 -0.000 3/15972 200.0 0.278 0.278 0.278 0.000 -0.000 -0.000 3/15972 210.0 0.266 0.266 0.266 0.000 -0.000 -0.000 3/15972 220.0 0.254 0.254 0.254 0.000 -0.000 -0.000 3/15972 230.0 0.243 0.243 0.243 0.000 -0.000 -0.000 3/15972 240.0 0.233 0.233 0.233 0.000 -0.000 -0.000 3/15972 250.0 0.224 0.224 0.224 0.000 -0.000 -0.000 3/15972 260.0 0.216 0.216 0.216 0.000 -0.000 -0.000 3/15972 270.0 0.208 0.208 0.208 0.000 -0.000 -0.000 3/15972 280.0 0.201 0.201 0.201 0.000 -0.000 -0.000 3/15972 290.0 0.194 0.194 0.194 0.000 -0.000 -0.000 3/15972 300.0 0.188 0.188 0.188 0.000 -0.000 -0.000 3/15972 310.0 0.182 0.182 0.182 0.000 -0.000 -0.000 3/15972 320.0 0.176 0.176 0.176 0.000 -0.000 -0.000 3/15972 330.0 0.171 0.171 0.171 0.000 -0.000 -0.000 3/15972 340.0 0.166 0.166 0.166 0.000 -0.000 -0.000 3/15972 350.0 0.161 0.161 0.161 0.000 -0.000 -0.000 3/15972 360.0 0.157 0.157 0.157 0.000 -0.000 -0.000 3/15972 370.0 0.153 0.153 0.153 0.000 -0.000 -0.000 3/15972 380.0 0.149 0.149 0.149 0.000 -0.000 -0.000 3/15972 390.0 0.145 0.145 0.145 0.000 -0.000 -0.000 3/15972 400.0 0.141 0.141 0.141 0.000 -0.000 -0.000 3/15972 410.0 0.138 0.138 0.138 0.000 -0.000 -0.000 3/15972 420.0 0.135 0.135 0.135 0.000 -0.000 -0.000 3/15972 430.0 0.132 0.132 0.132 0.000 -0.000 -0.000 3/15972 440.0 0.129 0.129 0.129 0.000 -0.000 -0.000 3/15972 450.0 0.126 0.126 0.126 0.000 -0.000 -0.000 3/15972 460.0 0.123 0.123 0.123 0.000 -0.000 -0.000 3/15972 470.0 0.121 0.121 0.121 0.000 -0.000 -0.000 3/15972 480.0 0.118 0.118 0.118 0.000 -0.000 -0.000 3/15972 490.0 0.116 0.116 0.116 0.000 -0.000 -0.000 3/15972 500.0 0.113 0.113 0.113 0.000 -0.000 -0.000 3/15972 510.0 0.111 0.111 0.111 0.000 -0.000 -0.000 3/15972 520.0 0.109 0.109 0.109 0.000 -0.000 -0.000 3/15972 530.0 0.107 0.107 0.107 0.000 -0.000 -0.000 3/15972 540.0 0.105 0.105 0.105 0.000 -0.000 -0.000 3/15972 550.0 0.103 0.103 0.103 0.000 -0.000 -0.000 3/15972 560.0 0.101 0.101 0.101 0.000 -0.000 -0.000 3/15972 570.0 0.100 0.100 0.100 0.000 -0.000 -0.000 3/15972 580.0 0.098 0.098 0.098 0.000 -0.000 -0.000 3/15972 590.0 0.096 0.096 0.096 0.000 -0.000 -0.000 3/15972 600.0 0.095 0.095 0.095 0.000 -0.000 -0.000 3/15972 610.0 0.093 0.093 0.093 0.000 -0.000 -0.000 3/15972 620.0 0.092 0.092 0.092 0.000 -0.000 -0.000 3/15972 630.0 0.090 0.090 0.090 0.000 -0.000 -0.000 3/15972 640.0 0.089 0.089 0.089 0.000 -0.000 -0.000 3/15972 650.0 0.087 0.087 0.087 0.000 -0.000 -0.000 3/15972 660.0 0.086 0.086 0.086 0.000 -0.000 -0.000 3/15972 670.0 0.085 0.085 0.085 0.000 -0.000 -0.000 3/15972 680.0 0.083 0.083 0.083 0.000 -0.000 -0.000 3/15972 690.0 0.082 0.082 0.082 0.000 -0.000 -0.000 3/15972 700.0 0.081 0.081 0.081 0.000 -0.000 -0.000 3/15972 710.0 0.080 0.080 0.080 0.000 -0.000 -0.000 3/15972 720.0 0.079 0.079 0.079 0.000 -0.000 -0.000 3/15972 730.0 0.078 0.078 0.078 0.000 -0.000 -0.000 3/15972 740.0 0.077 0.077 0.077 0.000 -0.000 -0.000 3/15972 750.0 0.076 0.076 0.076 0.000 -0.000 -0.000 3/15972 760.0 0.075 0.075 0.075 0.000 -0.000 -0.000 3/15972 770.0 0.074 0.074 0.074 0.000 -0.000 -0.000 3/15972 780.0 0.073 0.073 0.073 0.000 -0.000 -0.000 3/15972 790.0 0.072 0.072 0.072 0.000 -0.000 -0.000 3/15972 800.0 0.071 0.071 0.071 0.000 -0.000 -0.000 3/15972 810.0 0.070 0.070 0.070 0.000 -0.000 -0.000 3/15972 820.0 0.069 0.069 0.069 0.000 -0.000 -0.000 3/15972 830.0 0.068 0.068 0.068 0.000 -0.000 -0.000 3/15972 840.0 0.068 0.068 0.068 0.000 -0.000 -0.000 3/15972 850.0 0.067 0.067 0.067 0.000 -0.000 -0.000 3/15972 860.0 0.066 0.066 0.066 0.000 -0.000 -0.000 3/15972 870.0 0.065 0.065 0.065 0.000 -0.000 -0.000 3/15972 880.0 0.065 0.065 0.065 0.000 -0.000 -0.000 3/15972 890.0 0.064 0.064 0.064 0.000 -0.000 -0.000 3/15972 900.0 0.063 0.063 0.063 0.000 -0.000 -0.000 3/15972 910.0 0.062 0.062 0.062 0.000 -0.000 -0.000 3/15972 920.0 0.062 0.062 0.062 0.000 -0.000 -0.000 3/15972 930.0 0.061 0.061 0.061 0.000 -0.000 -0.000 3/15972 940.0 0.060 0.060 0.060 0.000 -0.000 -0.000 3/15972 950.0 0.060 0.060 0.060 0.000 -0.000 -0.000 3/15972 960.0 0.059 0.059 0.059 0.000 -0.000 -0.000 3/15972 970.0 0.059 0.059 0.059 0.000 -0.000 -0.000 3/15972 980.0 0.058 0.058 0.058 0.000 -0.000 -0.000 3/15972 990.0 0.057 0.057 0.057 0.000 -0.000 -0.000 3/15972 1000.0 0.057 0.057 0.057 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 04:07:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|