----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:04:19]------------------------- 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 3.941068775000000 3.941068775000000 b 3.941068775000000 0.000000000000000 3.941068775000000 c 3.941068775000000 3.941068775000000 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 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 *4 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.882137550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.882137550000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.882137550000000 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 As 0.50000000000000 0.00000000000000 0.00000000000000 74.922 > 3 10 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 > 3 11 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 3 12 As 0.00000000000000 0.50000000000000 0.00000000000000 74.922 > 3 *13 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 4 14 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 4 15 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 4 16 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.764275100000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.764275100000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.764275100000001 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 As 0.25000000000000 0.00000000000000 0.00000000000000 74.922 > 3 66 As 0.75000000000000 0.00000000000000 0.00000000000000 74.922 > 3 67 As 0.25000000000000 0.50000000000000 0.00000000000000 74.922 > 3 68 As 0.75000000000000 0.50000000000000 0.00000000000000 74.922 > 3 69 As 0.25000000000000 0.00000000000000 0.50000000000000 74.922 > 3 70 As 0.75000000000000 0.00000000000000 0.50000000000000 74.922 > 3 71 As 0.25000000000000 0.50000000000000 0.50000000000000 74.922 > 3 72 As 0.75000000000000 0.50000000000000 0.50000000000000 74.922 > 3 73 As 0.25000000000000 0.25000000000000 0.25000000000000 74.922 > 3 74 As 0.75000000000000 0.25000000000000 0.25000000000000 74.922 > 3 75 As 0.25000000000000 0.75000000000000 0.25000000000000 74.922 > 3 76 As 0.75000000000000 0.75000000000000 0.25000000000000 74.922 > 3 77 As 0.25000000000000 0.25000000000000 0.75000000000000 74.922 > 3 78 As 0.75000000000000 0.25000000000000 0.75000000000000 74.922 > 3 79 As 0.25000000000000 0.75000000000000 0.75000000000000 74.922 > 3 80 As 0.75000000000000 0.75000000000000 0.75000000000000 74.922 > 3 81 As 0.00000000000000 0.00000000000000 0.25000000000000 74.922 > 3 82 As 0.50000000000000 0.00000000000000 0.25000000000000 74.922 > 3 83 As 0.00000000000000 0.50000000000000 0.25000000000000 74.922 > 3 84 As 0.50000000000000 0.50000000000000 0.25000000000000 74.922 > 3 85 As 0.00000000000000 0.00000000000000 0.75000000000000 74.922 > 3 86 As 0.50000000000000 0.00000000000000 0.75000000000000 74.922 > 3 87 As 0.00000000000000 0.50000000000000 0.75000000000000 74.922 > 3 88 As 0.50000000000000 0.50000000000000 0.75000000000000 74.922 > 3 89 As 0.00000000000000 0.25000000000000 0.00000000000000 74.922 > 3 90 As 0.50000000000000 0.25000000000000 0.00000000000000 74.922 > 3 91 As 0.00000000000000 0.75000000000000 0.00000000000000 74.922 > 3 92 As 0.50000000000000 0.75000000000000 0.00000000000000 74.922 > 3 93 As 0.00000000000000 0.25000000000000 0.50000000000000 74.922 > 3 94 As 0.50000000000000 0.25000000000000 0.50000000000000 74.922 > 3 95 As 0.00000000000000 0.75000000000000 0.50000000000000 74.922 > 3 96 As 0.50000000000000 0.75000000000000 0.50000000000000 74.922 > 3 *97 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 4 98 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 4 99 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 4 100 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 4 101 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 4 102 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 4 103 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 4 104 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 4 105 Au 0.00000000000000 0.25000000000000 0.25000000000000 196.967 > 4 106 Au 0.50000000000000 0.25000000000000 0.25000000000000 196.967 > 4 107 Au 0.00000000000000 0.75000000000000 0.25000000000000 196.967 > 4 108 Au 0.50000000000000 0.75000000000000 0.25000000000000 196.967 > 4 109 Au 0.00000000000000 0.25000000000000 0.75000000000000 196.967 > 4 110 Au 0.50000000000000 0.25000000000000 0.75000000000000 196.967 > 4 111 Au 0.00000000000000 0.75000000000000 0.75000000000000 196.967 > 4 112 Au 0.50000000000000 0.75000000000000 0.75000000000000 196.967 > 4 113 Au 0.25000000000000 0.00000000000000 0.25000000000000 196.967 > 4 114 Au 0.75000000000000 0.00000000000000 0.25000000000000 196.967 > 4 115 Au 0.25000000000000 0.50000000000000 0.25000000000000 196.967 > 4 116 Au 0.75000000000000 0.50000000000000 0.25000000000000 196.967 > 4 117 Au 0.25000000000000 0.00000000000000 0.75000000000000 196.967 > 4 118 Au 0.75000000000000 0.00000000000000 0.75000000000000 196.967 > 4 119 Au 0.25000000000000 0.50000000000000 0.75000000000000 196.967 > 4 120 Au 0.75000000000000 0.50000000000000 0.75000000000000 196.967 > 4 121 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 4 122 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 > 4 123 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 > 4 124 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 4 125 Au 0.25000000000000 0.25000000000000 0.50000000000000 196.967 > 4 126 Au 0.75000000000000 0.25000000000000 0.50000000000000 196.967 > 4 127 Au 0.25000000000000 0.75000000000000 0.50000000000000 196.967 > 4 128 Au 0.75000000000000 0.75000000000000 0.50000000000000 196.967 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 21.3974376 0.0000000 0.0000000 0.0000000 21.3974376 0.0000000 0.0000000 0.0000000 21.3974376 -------------------------- Born effective charges -------------------------- 1 Ba 2.8238770 0.0000000 0.0000000 0.0000000 2.8238770 0.0000000 0.0000000 0.0000000 2.8238770 2 Ba 2.8238770 0.0000000 0.0000000 0.0000000 2.8238770 0.0000000 0.0000000 0.0000000 2.8238770 3 As -4.8744389 0.0000000 0.0000000 0.0000000 -4.8744389 0.0000000 0.0000000 0.0000000 -4.8744389 4 Au -0.7733152 0.0000000 0.0000000 0.0000000 -0.7733152 0.0000000 0.0000000 0.0000000 -0.7733152 ---------------------------------------------------------------------------- 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 04:04:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:04:24]------------------------- 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 3.941068775000000 3.941068775000000 b 3.941068775000000 0.000000000000000 3.941068775000000 c 3.941068775000000 3.941068775000000 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 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 4 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.764275100000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.764275100000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.764275100000001 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 As 0.25000000000000 0.00000000000000 0.00000000000000 74.922 > 65 66 As 0.75000000000000 0.00000000000000 0.00000000000000 74.922 > 65 67 As 0.25000000000000 0.50000000000000 0.00000000000000 74.922 > 65 68 As 0.75000000000000 0.50000000000000 0.00000000000000 74.922 > 65 69 As 0.25000000000000 0.00000000000000 0.50000000000000 74.922 > 65 70 As 0.75000000000000 0.00000000000000 0.50000000000000 74.922 > 65 71 As 0.25000000000000 0.50000000000000 0.50000000000000 74.922 > 65 72 As 0.75000000000000 0.50000000000000 0.50000000000000 74.922 > 65 73 As 0.25000000000000 0.25000000000000 0.25000000000000 74.922 > 65 74 As 0.75000000000000 0.25000000000000 0.25000000000000 74.922 > 65 75 As 0.25000000000000 0.75000000000000 0.25000000000000 74.922 > 65 76 As 0.75000000000000 0.75000000000000 0.25000000000000 74.922 > 65 77 As 0.25000000000000 0.25000000000000 0.75000000000000 74.922 > 65 78 As 0.75000000000000 0.25000000000000 0.75000000000000 74.922 > 65 79 As 0.25000000000000 0.75000000000000 0.75000000000000 74.922 > 65 80 As 0.75000000000000 0.75000000000000 0.75000000000000 74.922 > 65 81 As 0.00000000000000 0.00000000000000 0.25000000000000 74.922 > 65 82 As 0.50000000000000 0.00000000000000 0.25000000000000 74.922 > 65 83 As 0.00000000000000 0.50000000000000 0.25000000000000 74.922 > 65 84 As 0.50000000000000 0.50000000000000 0.25000000000000 74.922 > 65 85 As 0.00000000000000 0.00000000000000 0.75000000000000 74.922 > 65 86 As 0.50000000000000 0.00000000000000 0.75000000000000 74.922 > 65 87 As 0.00000000000000 0.50000000000000 0.75000000000000 74.922 > 65 88 As 0.50000000000000 0.50000000000000 0.75000000000000 74.922 > 65 89 As 0.00000000000000 0.25000000000000 0.00000000000000 74.922 > 65 90 As 0.50000000000000 0.25000000000000 0.00000000000000 74.922 > 65 91 As 0.00000000000000 0.75000000000000 0.00000000000000 74.922 > 65 92 As 0.50000000000000 0.75000000000000 0.00000000000000 74.922 > 65 93 As 0.00000000000000 0.25000000000000 0.50000000000000 74.922 > 65 94 As 0.50000000000000 0.25000000000000 0.50000000000000 74.922 > 65 95 As 0.00000000000000 0.75000000000000 0.50000000000000 74.922 > 65 96 As 0.50000000000000 0.75000000000000 0.50000000000000 74.922 > 65 97 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 97 98 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 97 99 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 97 100 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 97 101 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 97 102 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 97 103 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 97 104 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 97 105 Au 0.00000000000000 0.25000000000000 0.25000000000000 196.967 > 97 106 Au 0.50000000000000 0.25000000000000 0.25000000000000 196.967 > 97 107 Au 0.00000000000000 0.75000000000000 0.25000000000000 196.967 > 97 108 Au 0.50000000000000 0.75000000000000 0.25000000000000 196.967 > 97 109 Au 0.00000000000000 0.25000000000000 0.75000000000000 196.967 > 97 110 Au 0.50000000000000 0.25000000000000 0.75000000000000 196.967 > 97 111 Au 0.00000000000000 0.75000000000000 0.75000000000000 196.967 > 97 112 Au 0.50000000000000 0.75000000000000 0.75000000000000 196.967 > 97 113 Au 0.25000000000000 0.00000000000000 0.25000000000000 196.967 > 97 114 Au 0.75000000000000 0.00000000000000 0.25000000000000 196.967 > 97 115 Au 0.25000000000000 0.50000000000000 0.25000000000000 196.967 > 97 116 Au 0.75000000000000 0.50000000000000 0.25000000000000 196.967 > 97 117 Au 0.25000000000000 0.00000000000000 0.75000000000000 196.967 > 97 118 Au 0.75000000000000 0.00000000000000 0.75000000000000 196.967 > 97 119 Au 0.25000000000000 0.50000000000000 0.75000000000000 196.967 > 97 120 Au 0.75000000000000 0.50000000000000 0.75000000000000 196.967 > 97 121 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 97 122 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 > 97 123 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 > 97 124 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 97 125 Au 0.25000000000000 0.25000000000000 0.50000000000000 196.967 > 97 126 Au 0.75000000000000 0.25000000000000 0.50000000000000 196.967 > 97 127 Au 0.25000000000000 0.75000000000000 0.50000000000000 196.967 > 97 128 Au 0.75000000000000 0.75000000000000 0.50000000000000 196.967 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 21.3974376 0.0000000 0.0000000 0.0000000 21.3974376 0.0000000 0.0000000 0.0000000 21.3974376 -------------------------- Born effective charges -------------------------- 1 Ba 2.8238770 0.0000000 0.0000000 0.0000000 2.8238770 0.0000000 0.0000000 0.0000000 2.8238770 2 Ba 2.8238770 0.0000000 0.0000000 0.0000000 2.8238770 0.0000000 0.0000000 0.0000000 2.8238770 3 As -4.8744389 0.0000000 0.0000000 0.0000000 -4.8744389 0.0000000 0.0000000 0.0000000 -4.8744389 4 Au -0.7733152 0.0000000 0.0000000 0.0000000 -0.7733152 0.0000000 0.0000000 0.0000000 -0.7733152 ---------------------------------------------------------------------------- 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 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) 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 04:04:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:04:27]------------------------- 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 3.941068775000000 3.941068775000000 b 3.941068775000000 0.000000000000000 3.941068775000000 c 3.941068775000000 3.941068775000000 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 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 4 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.764275100000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.764275100000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.764275100000001 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 As 0.25000000000000 0.00000000000000 0.00000000000000 74.922 > 65 66 As 0.75000000000000 0.00000000000000 0.00000000000000 74.922 > 65 67 As 0.25000000000000 0.50000000000000 0.00000000000000 74.922 > 65 68 As 0.75000000000000 0.50000000000000 0.00000000000000 74.922 > 65 69 As 0.25000000000000 0.00000000000000 0.50000000000000 74.922 > 65 70 As 0.75000000000000 0.00000000000000 0.50000000000000 74.922 > 65 71 As 0.25000000000000 0.50000000000000 0.50000000000000 74.922 > 65 72 As 0.75000000000000 0.50000000000000 0.50000000000000 74.922 > 65 73 As 0.25000000000000 0.25000000000000 0.25000000000000 74.922 > 65 74 As 0.75000000000000 0.25000000000000 0.25000000000000 74.922 > 65 75 As 0.25000000000000 0.75000000000000 0.25000000000000 74.922 > 65 76 As 0.75000000000000 0.75000000000000 0.25000000000000 74.922 > 65 77 As 0.25000000000000 0.25000000000000 0.75000000000000 74.922 > 65 78 As 0.75000000000000 0.25000000000000 0.75000000000000 74.922 > 65 79 As 0.25000000000000 0.75000000000000 0.75000000000000 74.922 > 65 80 As 0.75000000000000 0.75000000000000 0.75000000000000 74.922 > 65 81 As 0.00000000000000 0.00000000000000 0.25000000000000 74.922 > 65 82 As 0.50000000000000 0.00000000000000 0.25000000000000 74.922 > 65 83 As 0.00000000000000 0.50000000000000 0.25000000000000 74.922 > 65 84 As 0.50000000000000 0.50000000000000 0.25000000000000 74.922 > 65 85 As 0.00000000000000 0.00000000000000 0.75000000000000 74.922 > 65 86 As 0.50000000000000 0.00000000000000 0.75000000000000 74.922 > 65 87 As 0.00000000000000 0.50000000000000 0.75000000000000 74.922 > 65 88 As 0.50000000000000 0.50000000000000 0.75000000000000 74.922 > 65 89 As 0.00000000000000 0.25000000000000 0.00000000000000 74.922 > 65 90 As 0.50000000000000 0.25000000000000 0.00000000000000 74.922 > 65 91 As 0.00000000000000 0.75000000000000 0.00000000000000 74.922 > 65 92 As 0.50000000000000 0.75000000000000 0.00000000000000 74.922 > 65 93 As 0.00000000000000 0.25000000000000 0.50000000000000 74.922 > 65 94 As 0.50000000000000 0.25000000000000 0.50000000000000 74.922 > 65 95 As 0.00000000000000 0.75000000000000 0.50000000000000 74.922 > 65 96 As 0.50000000000000 0.75000000000000 0.50000000000000 74.922 > 65 97 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 97 98 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 97 99 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 97 100 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 97 101 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 97 102 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 97 103 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 97 104 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 97 105 Au 0.00000000000000 0.25000000000000 0.25000000000000 196.967 > 97 106 Au 0.50000000000000 0.25000000000000 0.25000000000000 196.967 > 97 107 Au 0.00000000000000 0.75000000000000 0.25000000000000 196.967 > 97 108 Au 0.50000000000000 0.75000000000000 0.25000000000000 196.967 > 97 109 Au 0.00000000000000 0.25000000000000 0.75000000000000 196.967 > 97 110 Au 0.50000000000000 0.25000000000000 0.75000000000000 196.967 > 97 111 Au 0.00000000000000 0.75000000000000 0.75000000000000 196.967 > 97 112 Au 0.50000000000000 0.75000000000000 0.75000000000000 196.967 > 97 113 Au 0.25000000000000 0.00000000000000 0.25000000000000 196.967 > 97 114 Au 0.75000000000000 0.00000000000000 0.25000000000000 196.967 > 97 115 Au 0.25000000000000 0.50000000000000 0.25000000000000 196.967 > 97 116 Au 0.75000000000000 0.50000000000000 0.25000000000000 196.967 > 97 117 Au 0.25000000000000 0.00000000000000 0.75000000000000 196.967 > 97 118 Au 0.75000000000000 0.00000000000000 0.75000000000000 196.967 > 97 119 Au 0.25000000000000 0.50000000000000 0.75000000000000 196.967 > 97 120 Au 0.75000000000000 0.50000000000000 0.75000000000000 196.967 > 97 121 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 97 122 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 > 97 123 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 > 97 124 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 97 125 Au 0.25000000000000 0.25000000000000 0.50000000000000 196.967 > 97 126 Au 0.75000000000000 0.25000000000000 0.50000000000000 196.967 > 97 127 Au 0.25000000000000 0.75000000000000 0.50000000000000 196.967 > 97 128 Au 0.75000000000000 0.75000000000000 0.50000000000000 196.967 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 21.3974376 0.0000000 0.0000000 0.0000000 21.3974376 0.0000000 0.0000000 0.0000000 21.3974376 -------------------------- Born effective charges -------------------------- 1 Ba 2.8238770 0.0000000 0.0000000 0.0000000 2.8238770 0.0000000 0.0000000 0.0000000 2.8238770 2 Ba 2.8238770 0.0000000 0.0000000 0.0000000 2.8238770 0.0000000 0.0000000 0.0000000 2.8238770 3 As -4.8744389 0.0000000 0.0000000 0.0000000 -4.8744389 0.0000000 0.0000000 0.0000000 -4.8744389 4 Au -0.7733152 0.0000000 0.0000000 0.0000000 -0.7733152 0.0000000 0.0000000 0.0000000 -0.7733152 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) 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: 0.84, Number of G-points: 307, Lambda: 0.40 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 1.545 ( 0.000 0.000 0.000) 0.000 1.545 ( 0.000 0.000 0.000) 0.000 1.545 ( 0.000 0.000 0.000) 0.000 2.685 ( 0.000 0.000 0.000) 0.000 2.685 ( 0.000 0.000 0.000) 0.000 2.685 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.720 ( 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| 0.372 ( -9.901 9.901 9.901) 17.148 0.372 ( -9.901 9.901 9.901) 17.148 0.592 ( -16.045 16.045 16.045) 27.790 1.541 ( 0.064 -0.064 -0.064) 0.110 1.564 ( -1.031 1.031 1.031) 1.787 1.564 ( -1.031 1.031 1.031) 1.787 2.630 ( 1.903 -1.903 -1.903) 3.296 2.630 ( 1.903 -1.903 -1.903) 3.296 2.690 ( 1.529 -1.529 -1.529) 2.648 2.830 ( -4.672 4.672 4.672) 8.092 2.830 ( -4.672 4.672 4.672) 8.092 3.864 ( -2.185 2.185 2.185) 3.784 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-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| 0.666 ( -6.982 6.982 6.982) 12.094 0.666 ( -6.982 6.982 6.982) 12.094 1.049 ( -9.003 9.003 9.003) 15.594 1.595 ( -4.592 4.592 4.592) 7.954 1.610 ( -1.597 1.597 1.597) 2.766 1.610 ( -1.597 1.597 1.597) 2.766 2.552 ( 2.651 -2.651 -2.651) 4.591 2.552 ( 2.651 -2.651 -2.651) 4.591 2.631 ( 1.721 -1.721 -1.721) 2.980 3.003 ( -4.813 4.813 4.813) 8.336 3.003 ( -4.813 4.813 4.813) 8.336 3.921 ( -0.561 0.561 0.561) 0.971 ======================= 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| 0.852 ( -3.815 3.815 3.815) 6.609 0.852 ( -3.815 3.815 3.815) 6.609 1.202 ( -1.597 1.597 1.597) 2.766 1.679 ( -2.485 2.485 2.485) 4.304 1.679 ( -2.485 2.485 2.485) 4.304 1.879 ( -10.155 10.155 10.155) 17.589 2.452 ( 2.994 -2.994 -2.994) 5.186 2.452 ( 2.994 -2.994 -2.994) 5.186 2.577 ( 1.316 -1.316 -1.316) 2.279 3.139 ( -2.945 2.945 2.945) 5.101 3.139 ( -2.945 2.945 2.945) 5.101 3.885 ( 2.573 -2.573 -2.573) 4.457 ======================= 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| 0.941 ( -1.525 1.525 1.525) 2.641 0.941 ( -1.525 1.525 1.525) 2.641 1.247 ( -1.393 1.393 1.393) 2.413 1.782 ( -3.260 3.260 3.260) 5.646 1.782 ( -3.260 3.260 3.260) 5.646 2.200 ( -7.646 7.646 7.646) 13.243 2.354 ( 2.546 -2.546 -2.546) 4.411 2.354 ( 2.546 -2.546 -2.546) 4.411 2.545 ( 0.483 -0.483 -0.483) 0.837 3.211 ( -1.331 1.331 1.331) 2.305 3.211 ( -1.331 1.331 1.331) 2.305 3.767 ( 3.706 -3.706 -3.706) 6.419 ======================= 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| 0.972 ( -0.403 0.403 0.403) 0.699 0.972 ( -0.403 0.403 0.403) 0.699 1.292 ( -0.859 0.859 0.859) 1.488 1.878 ( -1.764 1.764 1.764) 3.055 1.878 ( -1.764 1.764 1.764) 3.055 2.286 ( 1.187 -1.187 -1.187) 2.057 2.286 ( 1.187 -1.187 -1.187) 2.057 2.379 ( -2.580 2.580 2.580) 4.468 2.540 ( -0.064 0.064 0.064) 0.111 3.239 ( -0.389 0.389 0.389) 0.675 3.239 ( -0.389 0.389 0.389) 0.675 3.666 ( 1.677 -1.677 -1.677) 2.904 ======================= 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| 0.404 ( -0.000 0.000 16.326) 16.326 0.404 ( -0.000 0.000 16.326) 16.326 0.689 ( -0.000 0.000 25.441) 25.441 1.531 ( 0.000 -0.000 -1.343) 1.343 1.531 ( 0.000 -0.000 -1.343) 1.343 1.628 ( -0.000 0.000 8.084) 8.084 2.552 ( 0.000 -0.000 -4.953) 4.953 2.552 ( 0.000 -0.000 -4.953) 4.953 2.637 ( 0.000 -0.000 -7.154) 7.154 2.928 ( -0.000 0.000 10.724) 10.724 2.928 ( -0.000 0.000 10.724) 10.724 3.895 ( -0.000 0.000 5.895) 5.895 ======================= 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| 0.631 ( -3.872 3.872 11.044) 12.327 0.640 ( -4.512 4.512 12.182) 13.752 1.009 ( -5.483 5.483 13.771) 15.805 1.526 ( -1.466 1.466 -2.582) 3.311 1.527 ( -1.801 1.801 -1.124) 2.784 1.754 ( 0.384 -0.384 14.741) 14.751 2.479 ( 0.518 -0.518 -9.092) 9.122 2.500 ( 0.076 -0.076 -4.735) 4.736 2.622 ( -4.590 4.590 -6.534) 9.211 3.017 ( 1.786 -1.786 10.941) 11.229 3.062 ( -0.919 0.919 9.757) 9.843 3.957 ( 0.773 -0.773 4.630) 4.757 ======================= 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| 0.805 ( -2.854 2.854 5.586) 6.892 0.850 ( -3.231 3.231 7.755) 9.002 1.179 ( -1.811 1.811 2.106) 3.316 1.546 ( -3.514 3.514 -3.099) 5.856 1.624 ( -6.098 6.098 0.758) 8.658 1.961 ( -0.984 0.984 19.880) 19.929 2.346 ( -0.107 0.107 -12.460) 12.460 2.432 ( 0.950 -0.950 -4.946) 5.125 2.641 ( -1.606 1.606 -2.738) 3.558 3.103 ( -0.292 0.292 6.292) 6.305 3.174 ( -0.516 0.516 6.343) 6.384 3.937 ( 3.383 -3.383 -0.128) 4.786 ======================= 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| 0.901 ( -1.821 1.821 2.308) 3.458 0.956 ( -0.669 0.669 3.108) 3.249 1.217 ( -1.492 1.492 0.030) 2.110 1.635 ( -6.086 6.086 -0.719) 8.636 1.770 ( -4.854 4.854 1.538) 7.035 2.205 ( -1.696 1.696 -7.618) 7.987 2.230 ( -2.499 2.499 10.313) 10.902 2.350 ( 1.146 -1.146 -4.552) 4.832 2.645 ( 0.532 -0.532 1.805) 1.956 3.168 ( -1.228 1.228 2.032) 2.673 3.230 ( 0.111 -0.111 2.920) 2.924 3.809 ( 4.675 -4.675 -4.714) 8.120 ======================= 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| 0.952 ( -1.073 1.073 1.007) 1.822 0.975 ( 0.097 -0.097 0.002) 0.137 1.257 ( -1.828 1.828 -0.460) 2.626 1.785 ( -5.741 5.741 1.516) 8.259 1.865 ( -2.207 2.207 -0.362) 3.142 2.112 ( -3.959 3.959 -13.435) 14.555 2.281 ( 0.661 -0.661 -3.655) 3.773 2.419 ( -0.373 0.373 9.939) 9.953 2.664 ( 1.874 -1.874 6.100) 6.651 3.213 ( -1.325 1.325 0.617) 1.973 3.246 ( 0.244 -0.244 0.733) 0.810 3.652 ( 2.216 -2.216 -6.856) 7.538 ======================= 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| 0.962 ( 0.231 -0.231 -1.600) 1.633 0.976 ( -0.293 0.293 0.511) 0.658 1.271 ( -0.594 0.594 -2.490) 2.628 1.839 ( 0.751 -0.751 -6.649) 6.733 1.899 ( -1.765 1.765 1.857) 3.111 2.095 ( -6.124 6.124 -10.270) 13.434 2.247 ( -1.148 1.148 -2.411) 2.907 2.465 ( 3.553 -3.553 4.266) 6.591 2.687 ( 3.565 -3.565 8.406) 9.802 3.232 ( -0.169 0.169 -0.819) 0.853 3.239 ( 0.388 -0.388 -0.591) 0.807 3.591 ( -3.253 3.253 -4.522) 6.451 ======================= 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| 0.927 ( 0.682 -0.682 -2.648) 2.818 0.976 ( 0.840 -0.840 0.231) 1.210 1.234 ( 0.166 -0.166 -3.862) 3.869 1.708 ( 1.824 -1.824 -9.385) 9.734 1.897 ( 3.130 -3.130 1.444) 4.656 2.139 ( -7.342 7.342 -9.350) 13.973 2.292 ( -3.949 3.949 -0.336) 5.594 2.351 ( 8.330 -8.330 -0.252) 11.783 2.694 ( 4.193 -4.193 8.595) 10.442 3.208 ( 0.020 -0.020 -2.931) 2.931 3.213 ( 0.965 -0.965 -1.442) 1.986 3.688 ( -6.091 6.091 0.829) 8.653 ======================= 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| 0.865 ( 1.989 -1.989 -3.093) 4.181 0.925 ( 3.490 -3.490 -1.487) 5.155 1.195 ( -0.236 0.236 -2.776) 2.796 1.573 ( 0.484 -0.484 -8.104) 8.133 1.818 ( 4.753 -4.753 1.642) 6.919 2.085 ( 12.257 -12.257 -2.756) 17.551 2.221 ( -8.036 8.036 -7.829) 13.800 2.403 ( -4.773 4.773 1.527) 6.921 2.701 ( 3.182 -3.182 7.500) 8.746 3.155 ( 2.412 -2.412 -2.212) 4.066 3.168 ( 0.663 -0.663 -3.034) 3.175 3.845 ( -4.680 4.680 3.042) 7.284 ======================= 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| 0.754 ( 5.014 -5.014 -2.596) 7.551 0.771 ( 6.993 -6.993 -3.672) 10.549 1.149 ( 3.572 -3.572 -2.022) 5.441 1.512 ( -1.057 1.057 -3.945) 4.219 1.726 ( 4.623 -4.623 1.205) 6.648 1.767 ( 11.320 -11.320 -1.729) 16.102 2.328 ( -7.548 7.548 -5.275) 11.906 2.534 ( -4.391 4.391 2.343) 6.637 2.716 ( 1.832 -1.832 4.810) 5.464 3.042 ( 4.920 -4.920 -2.856) 7.521 3.098 ( 3.087 -3.087 -1.851) 4.741 3.940 ( -0.737 0.737 1.765) 2.050 ======================= 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| 0.544 ( 9.991 -9.991 -0.000) 14.130 0.571 ( 9.257 -9.257 -0.000) 13.092 0.915 ( 15.007 -15.007 -0.000) 21.223 1.518 ( -1.143 1.143 0.000) 1.617 1.589 ( 3.499 -3.499 -0.000) 4.949 1.636 ( 3.692 -3.692 -0.000) 5.221 2.448 ( -5.969 5.969 0.000) 8.442 2.644 ( -3.332 3.332 0.000) 4.713 2.719 ( 0.532 -0.532 -0.000) 0.752 2.880 ( 6.627 -6.627 -0.000) 9.373 2.986 ( 5.534 -5.534 -0.000) 7.826 3.922 ( 2.650 -2.650 -0.000) 3.748 ======================= 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| 0.737 ( -0.000 0.000 12.385) 12.385 0.737 ( -0.000 0.000 12.385) 12.385 1.091 ( -0.000 0.000 9.728) 9.728 1.477 ( 0.000 -0.000 -3.430) 3.430 1.477 ( 0.000 -0.000 -3.430) 3.430 1.961 ( -0.000 0.000 19.848) 19.848 2.394 ( 0.000 -0.000 -13.723) 13.723 2.453 ( 0.000 -0.000 -4.141) 4.141 2.453 ( 0.000 -0.000 -4.141) 4.141 3.164 ( -0.000 0.000 8.896) 8.896 3.164 ( -0.000 0.000 8.896) 8.896 4.027 ( -0.000 0.000 4.069) 4.069 ======================= 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| 0.862 ( 0.172 -0.172 8.687) 8.690 0.889 ( -1.733 1.733 8.865) 9.198 1.180 ( -0.384 0.384 2.700) 2.754 1.449 ( -1.589 1.589 -3.760) 4.380 1.491 ( -4.812 4.812 -1.739) 7.024 2.194 ( 0.517 -0.517 15.105) 15.122 2.202 ( 0.907 -0.907 -9.546) 9.632 2.394 ( 0.650 -0.650 -4.883) 4.968 2.474 ( -5.213 5.213 -5.963) 9.481 3.226 ( 2.075 -2.075 6.706) 7.320 3.248 ( 0.390 -0.390 5.875) 5.901 4.017 ( 3.059 -3.059 -0.452) 4.350 ======================= 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| 0.931 ( 0.540 -0.540 5.262) 5.317 0.982 ( -0.093 0.093 2.809) 2.812 1.191 ( -0.534 0.534 -0.385) 0.848 1.498 ( -5.156 5.156 -0.044) 7.292 1.634 ( -7.040 7.040 0.266) 9.960 2.009 ( -0.530 0.530 -16.388) 16.405 2.315 ( 0.840 -0.840 -5.431) 5.559 2.404 ( -0.148 0.148 14.783) 14.784 2.546 ( -5.446 5.446 -2.154) 7.997 3.237 ( 2.334 -2.334 4.685) 5.731 3.278 ( 1.048 -1.048 2.598) 2.991 3.875 ( 5.809 -5.809 -5.743) 10.024 ======================= 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| 0.969 ( 0.451 -0.451 3.503) 3.561 0.978 ( 0.594 -0.594 -1.080) 1.368 1.214 ( -1.486 1.486 -0.255) 2.117 1.666 ( -6.701 6.701 3.438) 10.081 1.771 ( -4.275 4.275 -2.459) 6.526 1.865 ( -3.308 3.308 -13.984) 14.745 2.240 ( 0.270 -0.270 -5.119) 5.134 2.539 ( -1.614 1.614 6.085) 6.499 2.670 ( -3.089 3.089 4.998) 6.638 3.242 ( 1.376 -1.376 3.977) 4.428 3.269 ( 1.099 -1.099 0.561) 1.652 3.645 ( 5.658 -5.658 -9.466) 12.395 ======================= 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| 0.949 ( 0.397 -0.397 -1.884) 1.966 0.992 ( 0.569 -0.569 2.451) 2.580 1.229 ( -0.528 0.528 -1.971) 2.108 1.724 ( -2.259 2.259 -11.903) 12.324 1.850 ( -4.995 4.995 3.879) 8.059 1.875 ( -3.749 3.749 -5.400) 7.567 2.186 ( -0.530 0.530 -4.505) 4.567 2.611 ( 2.295 -2.295 6.016) 6.836 2.790 ( -2.055 2.055 5.500) 6.220 3.247 ( 0.859 -0.859 -0.461) 1.299 3.253 ( 1.958 -1.958 2.181) 3.525 3.450 ( -0.482 0.482 -9.873) 9.897 ======================= 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| 0.914 ( 0.642 -0.642 -2.046) 2.238 1.000 ( 0.805 -0.805 1.606) 1.969 1.189 ( 0.479 -0.479 -4.318) 4.371 1.637 ( -0.038 0.038 -8.461) 8.461 1.889 ( -4.669 4.669 -7.254) 9.809 1.957 ( -0.152 0.152 2.891) 2.899 2.180 ( -3.552 3.552 -3.137) 5.923 2.553 ( 7.238 -7.238 2.997) 10.665 2.867 ( 2.172 -2.172 6.917) 7.569 3.176 ( 1.690 -1.690 -4.346) 4.960 3.220 ( 0.852 -0.852 -0.884) 1.495 3.503 ( -8.517 8.517 -2.273) 12.257 ======================= 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| 0.873 ( 1.125 -1.125 -1.489) 2.179 0.980 ( 2.217 -2.217 0.074) 3.136 1.142 ( -0.815 0.815 -2.971) 3.187 1.532 ( 2.009 -2.009 -4.434) 5.266 1.929 ( 3.541 -3.541 0.963) 5.100 1.957 ( -7.542 7.542 -4.945) 11.756 2.279 ( -6.078 6.078 -0.473) 8.608 2.352 ( 11.389 -11.389 0.133) 16.107 2.857 ( 4.055 -4.055 4.725) 7.430 3.122 ( -0.797 0.797 -3.401) 3.583 3.185 ( 1.488 -1.488 -0.754) 2.236 3.711 ( -8.924 8.924 0.802) 12.645 ======================= Grid point 31 (24/56) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-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| 0.825 ( 2.458 -2.458 -0.000) 3.476 0.893 ( 5.004 -5.004 -0.000) 7.076 1.156 ( -1.094 1.094 0.000) 1.547 1.477 ( 0.288 -0.288 -0.000) 0.408 1.840 ( 4.508 -4.508 -0.000) 6.376 2.056 ( 13.583 -13.583 -0.000) 19.210 2.114 ( -8.250 8.250 0.000) 11.667 2.421 ( -6.017 6.017 0.000) 8.510 2.801 ( 3.079 -3.079 -0.000) 4.354 3.117 ( 0.012 -0.012 -0.000) 0.018 3.126 ( 3.269 -3.269 -0.000) 4.623 3.886 ( -5.189 5.189 0.000) 7.339 ======================= 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| 0.964 ( -0.000 0.000 6.642) 6.642 0.964 ( -0.000 0.000 6.642) 6.642 1.220 ( -0.000 0.000 2.874) 2.874 1.385 ( 0.000 -0.000 -3.477) 3.477 1.385 ( 0.000 -0.000 -3.477) 3.477 2.017 ( 0.000 -0.000 -18.514) 18.514 2.341 ( 0.000 -0.000 -5.889) 5.889 2.341 ( 0.000 -0.000 -5.889) 5.889 2.443 ( -0.000 0.000 20.276) 20.276 3.310 ( -0.000 0.000 3.557) 3.557 3.310 ( -0.000 0.000 3.557) 3.557 4.033 ( 0.000 -0.000 -3.977) 3.977 ======================= 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| 1.005 ( 0.444 -0.444 2.338) 2.421 1.006 ( 0.327 -0.327 -0.059) 0.466 1.198 ( 1.802 -1.802 0.532) 2.604 1.406 ( -3.399 3.399 1.882) 5.162 1.473 ( -6.904 6.904 0.928) 9.807 1.799 ( -0.275 0.275 -18.705) 18.709 2.260 ( 0.418 -0.418 -6.998) 7.023 2.311 ( -3.932 3.932 -7.456) 9.301 2.659 ( 0.536 -0.536 17.705) 17.721 3.321 ( 1.252 -1.252 1.717) 2.466 3.325 ( 0.901 -0.901 1.029) 1.638 3.915 ( 4.000 -4.000 -8.165) 9.933 ======================= 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| 0.968 ( 0.407 -0.407 -3.253) 3.304 1.024 ( -0.102 0.102 2.088) 2.093 1.191 ( -0.198 0.198 0.998) 1.036 1.570 ( -5.941 5.941 5.896) 10.265 1.606 ( -2.305 2.305 -13.443) 13.833 1.662 ( -5.892 5.892 -1.566) 8.478 2.174 ( -0.164 0.164 -6.854) 6.858 2.359 ( -7.885 7.885 -6.964) 13.147 2.816 ( 1.904 -1.904 13.960) 14.218 3.302 ( 1.306 -1.306 -0.231) 1.861 3.312 ( 1.004 -1.004 1.761) 2.262 3.680 ( 6.521 -6.521 -10.331) 13.848 ======================= 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| 0.932 ( -0.010 0.010 -2.190) 2.190 1.052 ( 0.719 -0.719 3.425) 3.573 1.204 ( -0.130 0.130 -0.854) 0.873 1.506 ( -3.417 3.417 -12.012) 12.948 1.771 ( -2.983 2.983 -0.949) 4.324 1.777 ( -5.696 5.696 5.644) 9.836 2.114 ( -0.864 0.864 -5.609) 5.741 2.526 ( -10.586 10.586 -2.275) 15.142 2.890 ( 3.343 -3.343 10.016) 11.075 3.267 ( 1.249 -1.249 -0.474) 1.829 3.314 ( 0.083 -0.083 -0.136) 0.180 3.408 ( 6.785 -6.785 -8.359) 12.726 ======================= 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| 0.910 ( 0.434 -0.434 -1.074) 1.237 1.064 ( 1.854 -1.854 3.712) 4.545 1.161 ( 1.112 -1.112 -3.954) 4.255 1.495 ( -4.136 4.136 -5.718) 8.179 1.784 ( -0.554 0.554 -2.453) 2.575 1.952 ( -4.188 4.188 4.723) 7.576 2.077 ( -1.074 1.074 -4.809) 5.043 2.692 ( -0.756 0.756 1.498) 1.841 2.942 ( -0.514 0.514 7.380) 7.415 3.176 ( 3.016 -3.016 -8.862) 9.835 3.235 ( 1.106 -1.106 -0.386) 1.611 3.338 ( -1.754 1.754 0.633) 2.559 ======================= 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| 0.887 ( 0.868 -0.868 -0.000) 1.227 1.038 ( 2.501 -2.501 -0.000) 3.537 1.112 ( 0.104 -0.104 -0.000) 0.147 1.531 ( -0.859 0.859 0.000) 1.215 1.795 ( -3.243 3.243 0.000) 4.586 2.004 ( 2.229 -2.229 -0.000) 3.153 2.130 ( -6.172 6.172 0.000) 8.729 2.589 ( 8.490 -8.490 -0.000) 12.006 2.982 ( 3.330 -3.330 -0.000) 4.710 3.081 ( -0.077 0.077 0.000) 0.109 3.208 ( 1.024 -1.024 -0.000) 1.449 3.482 ( -9.886 9.886 0.000) 13.981 ======================= 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| 0.979 ( 0.000 -0.000 -5.152) 5.152 0.979 ( 0.000 -0.000 -5.152) 5.152 1.253 ( -0.000 0.000 0.226) 0.226 1.410 ( -0.000 0.000 6.378) 6.378 1.410 ( -0.000 0.000 6.378) 6.378 1.574 ( 0.000 -0.000 -18.832) 18.832 2.171 ( 0.000 -0.000 -8.905) 8.905 2.171 ( 0.000 -0.000 -8.905) 8.905 2.863 ( -0.000 0.000 16.034) 16.034 3.337 ( 0.000 -0.000 -0.619) 0.619 3.337 ( 0.000 -0.000 -0.619) 0.619 3.852 ( 0.000 -0.000 -10.988) 10.988 ======================= 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| 0.914 ( -0.497 0.497 -5.559) 5.603 0.959 ( -3.726 3.726 -4.074) 6.660 1.232 ( 1.296 -1.296 1.101) 2.139 1.390 ( -1.500 1.500 -14.971) 15.121 1.543 ( -3.396 3.396 8.575) 9.828 1.562 ( -4.589 4.589 6.586) 9.246 2.070 ( -0.726 0.726 -9.213) 9.270 2.113 ( -4.632 4.632 -9.386) 11.446 3.018 ( 1.548 -1.548 13.446) 13.623 3.318 ( 0.694 -0.694 -1.040) 1.430 3.326 ( 0.049 -0.049 -0.813) 0.816 3.674 ( 3.530 -3.530 -11.558) 12.590 ======================= 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| 0.891 ( -1.279 1.279 -2.295) 2.922 1.039 ( -4.091 4.091 0.137) 5.788 1.217 ( 1.156 -1.156 0.034) 1.635 1.314 ( -3.248 3.248 -7.343) 8.661 1.711 ( -2.780 2.780 2.602) 4.714 1.729 ( -4.435 4.435 6.518) 9.046 2.010 ( -2.128 2.128 -6.447) 7.115 2.211 ( -11.524 11.524 -4.663) 16.952 3.097 ( 3.551 -3.551 10.666) 11.789 3.288 ( 1.010 -1.010 -0.522) 1.521 3.296 ( 1.428 -1.428 -4.777) 5.187 3.468 ( 4.058 -4.058 -5.493) 7.944 ======================= 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| 0.903 ( -0.559 0.559 0.000) 0.790 1.112 ( -1.469 1.469 0.000) 2.077 1.169 ( 2.555 -2.555 -0.000) 3.614 1.361 ( -4.169 4.169 0.000) 5.895 1.759 ( -0.933 0.933 0.000) 1.319 1.875 ( -4.804 4.804 0.000) 6.794 2.019 ( -1.654 1.654 0.000) 2.339 2.495 ( -13.420 13.420 0.000) 18.979 3.085 ( 5.592 -5.592 -0.000) 7.909 3.158 ( 2.661 -2.661 -0.000) 3.763 3.260 ( 1.193 -1.193 -0.000) 1.688 3.381 ( 2.661 -2.661 -0.000) 3.763 ======================= 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| 0.842 ( 0.000 -0.000 -4.327) 4.327 0.842 ( 0.000 -0.000 -4.327) 4.327 1.225 ( 0.000 -0.000 -9.221) 9.221 1.245 ( 0.000 -0.000 -0.478) 0.478 1.611 ( -0.000 0.000 9.152) 9.152 1.611 ( -0.000 0.000 9.152) 9.152 1.945 ( 0.000 -0.000 -9.513) 9.513 1.945 ( 0.000 -0.000 -9.513) 9.513 3.182 ( -0.000 0.000 11.089) 11.089 3.313 ( 0.000 -0.000 -0.873) 0.873 3.313 ( 0.000 -0.000 -0.873) 0.873 3.580 ( 0.000 -0.000 -10.797) 10.797 ======================= 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| 0.837 ( -1.598 1.598 0.000) 2.260 0.902 ( -6.234 6.234 0.000) 8.816 1.195 ( -1.876 1.876 0.000) 2.653 1.241 ( 0.004 -0.004 -0.000) 0.006 1.694 ( -1.198 1.198 0.000) 1.694 1.705 ( -2.163 2.163 0.000) 3.059 1.902 ( -2.222 2.222 0.000) 3.143 1.953 ( -6.803 6.803 0.000) 9.621 3.250 ( 1.001 -1.001 -0.000) 1.416 3.286 ( 1.993 -1.993 -0.000) 2.819 3.302 ( 0.504 -0.504 -0.000) 0.713 3.483 ( 1.554 -1.554 -0.000) 2.198 ======================= 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| 0.776 ( -0.000 2.181 8.353) 8.633 0.785 ( -0.000 3.861 9.961) 10.683 1.146 ( -0.000 2.562 4.293) 4.999 1.476 ( 0.000 -0.059 -2.508) 2.508 1.586 ( -0.000 10.526 -1.144) 10.588 1.955 ( -0.000 -0.072 19.950) 19.950 2.287 ( 0.000 -6.641 -8.977) 11.166 2.488 ( 0.000 0.144 -8.596) 8.597 2.609 ( -0.000 10.823 -5.548) 12.162 3.132 ( -0.000 -2.118 10.009) 10.231 3.141 ( -0.000 -1.597 6.632) 6.821 3.983 ( 0.000 -3.330 1.431) 3.625 ======================= 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| 0.866 ( -0.712 0.040 4.965) 5.016 0.929 ( -1.596 1.970 5.802) 6.332 1.171 ( -1.738 -1.204 -0.536) 2.182 1.485 ( -4.046 1.870 -0.899) 4.547 1.725 ( -0.401 12.775 -0.390) 12.787 2.118 ( -3.645 -5.917 -11.271) 13.241 2.201 ( -0.252 1.878 19.659) 19.750 2.371 ( 0.504 -1.958 -8.083) 8.332 2.672 ( 0.878 10.236 -4.237) 11.113 3.162 ( 0.484 -2.888 4.103) 5.041 3.215 ( -0.995 -2.207 6.006) 6.475 3.895 ( 2.247 -6.962 -3.889) 8.285 ======================= 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| 0.918 ( -1.401 -0.658 2.864) 3.256 0.985 ( 0.595 0.396 1.294) 1.478 1.189 ( -3.776 -0.358 0.040) 3.793 1.595 ( -7.994 3.288 1.675) 8.804 1.852 ( 0.356 8.926 -0.176) 8.934 1.983 ( -5.960 -3.012 -12.318) 14.011 2.261 ( -1.576 -3.101 -6.168) 7.081 2.430 ( 0.782 2.780 14.435) 14.721 2.730 ( 2.718 8.588 -0.844) 9.048 3.171 ( -2.016 -2.199 1.655) 3.412 3.251 ( 0.308 -1.642 3.761) 4.115 3.703 ( 2.089 -8.502 -7.963) 11.834 ======================= 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| 0.950 ( -1.264 -0.559 1.173) 1.812 0.982 ( 1.236 0.373 0.135) 1.299 1.231 ( -2.832 0.256 -0.461) 2.880 1.743 ( -9.182 0.976 1.022) 9.290 1.861 ( -1.307 1.352 -9.312) 9.500 1.943 ( -4.002 1.883 -4.288) 6.160 2.203 ( -2.935 -1.706 -3.585) 4.937 2.560 ( 4.058 1.274 8.542) 9.542 2.780 ( 3.673 3.824 2.653) 5.929 3.200 ( -2.562 -0.135 0.471) 2.609 3.264 ( 1.409 -0.562 2.511) 2.933 3.517 ( -2.480 -4.789 -8.625) 10.172 ======================= 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| 0.946 ( -0.000 -1.631 5.828) 6.052 0.973 ( -0.000 0.675 5.526) 5.567 1.175 ( 0.000 -2.307 -0.458) 2.352 1.419 ( -0.000 2.764 -1.530) 3.159 1.565 ( -0.000 12.632 -0.319) 12.636 1.993 ( 0.000 -2.348 -16.124) 16.294 2.306 ( 0.000 -2.631 -7.173) 7.640 2.407 ( -0.000 1.339 12.071) 12.145 2.498 ( -0.000 8.477 1.258) 8.570 3.258 ( 0.000 -4.234 3.229) 5.325 3.299 ( -0.000 -1.070 4.404) 4.532 3.946 ( 0.000 -7.168 -5.043) 8.764 ======================= 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| 0.972 ( 0.161 -1.995 3.084) 3.677 1.009 ( 1.430 0.413 1.351) 2.010 1.163 ( -2.315 -1.128 0.522) 2.627 1.498 ( -4.993 4.279 2.480) 7.028 1.724 ( -0.608 12.195 0.447) 12.218 1.800 ( -1.850 -0.509 -15.321) 15.441 2.199 ( -2.362 -3.401 -6.755) 7.923 2.507 ( -0.369 9.888 -2.816) 10.288 2.657 ( 0.409 1.975 12.296) 12.460 3.232 ( -0.614 -5.045 1.995) 5.460 3.322 ( 1.607 -0.414 3.019) 3.445 3.745 ( 2.475 -10.127 -8.854) 13.678 ======================= 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| 0.966 ( 1.005 -0.199 -0.216) 1.047 1.016 ( 1.684 -0.207 3.166) 3.592 1.199 ( -2.230 0.269 0.535) 2.309 1.645 ( -8.528 0.813 1.919) 8.779 1.663 ( -2.591 2.596 -13.439) 13.931 1.859 ( 0.291 8.012 0.692) 8.048 2.139 ( -3.608 -1.821 -4.513) 6.058 2.613 ( -1.527 10.907 -1.488) 11.114 2.779 ( 1.416 -0.308 8.615) 8.736 3.215 ( -1.758 -3.752 1.581) 4.435 3.329 ( 2.769 0.620 2.617) 3.860 3.486 ( 2.431 -9.303 -9.935) 13.826 ======================= 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| 0.949 ( 2.087 1.082 -0.706) 2.455 1.028 ( 1.858 -1.028 3.381) 3.992 1.203 ( 0.391 -0.157 -2.253) 2.292 1.597 ( -3.035 3.831 -10.065) 11.189 1.735 ( -8.393 -2.739 -1.779) 9.006 1.932 ( -0.181 2.656 2.144) 3.419 2.116 ( -2.356 0.014 -4.111) 4.738 2.707 ( 4.679 2.273 3.622) 6.339 2.837 ( -2.974 -1.791 3.220) 4.735 3.195 ( 0.831 -3.237 -2.275) 4.043 3.319 ( 2.960 1.195 -1.745) 3.638 3.338 ( -2.912 1.745 -1.440) 3.688 ======================= 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| 0.926 ( 3.153 1.633 -0.620) 3.605 1.027 ( 2.047 -1.194 2.439) 3.400 1.148 ( 1.343 0.062 -3.750) 3.983 1.560 ( 0.067 0.120 -4.775) 4.777 1.774 ( -8.601 0.476 -3.249) 9.206 1.950 ( -0.267 -5.742 1.759) 6.011 2.128 ( -5.573 2.969 -2.747) 6.886 2.631 ( 11.024 -3.437 1.748) 11.679 2.842 ( -4.157 -10.033 1.537) 10.969 3.132 ( 1.931 2.341 -2.333) 3.828 3.292 ( 6.083 2.480 0.769) 6.614 3.489 ( -9.907 10.674 -0.265) 14.566 ======================= 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| 0.901 ( 4.016 1.751 -0.000) 4.381 0.995 ( 3.523 -1.305 -0.000) 3.757 1.130 ( -0.611 1.515 0.000) 1.634 1.495 ( 1.373 -3.259 -0.000) 3.536 1.860 ( -0.157 -10.760 -0.000) 10.761 1.901 ( -10.513 5.251 0.000) 11.751 2.239 ( -8.581 3.299 0.000) 9.193 2.440 ( 16.066 -3.382 -0.000) 16.418 2.763 ( -4.224 -12.323 -0.000) 13.026 3.143 ( 1.952 4.771 0.000) 5.155 3.256 ( 6.109 2.639 -0.000) 6.654 3.731 ( -8.373 10.790 0.000) 13.657 ======================= 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| 0.991 ( 0.000 0.447 -2.200) 2.245 1.004 ( 0.000 1.870 -2.454) 3.085 1.194 ( 0.000 -2.595 2.529) 3.624 1.459 ( -0.000 3.736 5.187) 6.393 1.594 ( 0.000 1.481 -17.153) 17.217 1.595 ( -0.000 12.214 3.502) 12.706 2.136 ( 0.000 -2.644 -7.783) 8.220 2.297 ( -0.000 10.285 -8.398) 13.278 2.841 ( -0.000 -1.691 15.049) 15.144 3.293 ( 0.000 -3.621 0.181) 3.626 3.348 ( -0.000 0.753 0.238) 0.789 3.759 ( 0.000 -7.782 -10.421) 13.006 ======================= 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| 0.962 ( 2.491 2.511 -1.926) 4.028 1.040 ( -1.949 2.838 0.665) 3.507 1.203 ( 0.146 -0.966 2.178) 2.387 1.452 ( -1.183 3.563 -12.833) 13.371 1.586 ( -5.333 1.010 4.272) 6.907 1.778 ( 0.140 10.478 4.005) 11.219 2.055 ( -3.227 -0.628 -5.572) 6.469 2.359 ( -2.944 14.542 -7.275) 16.525 2.956 ( 1.732 -3.605 11.505) 12.180 3.258 ( -0.693 -3.537 0.393) 3.625 3.346 ( 1.236 0.553 -1.845) 2.289 3.530 ( 2.935 -8.024 -7.903) 11.639 ======================= 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| 0.950 ( 2.875 2.809 -0.555) 4.058 1.098 ( 0.594 1.074 3.255) 3.479 1.193 ( 1.551 -0.778 -1.460) 2.268 1.413 ( -2.666 4.976 -6.252) 8.423 1.673 ( -7.063 -3.056 0.304) 7.701 1.912 ( 0.582 6.683 3.411) 7.526 2.045 ( -1.972 0.915 -3.650) 4.248 2.548 ( -8.090 15.206 -2.182) 17.361 2.978 ( 2.844 -7.261 7.461) 10.793 3.223 ( 1.803 -4.744 -5.437) 7.437 3.244 ( -0.679 -1.278 -2.429) 2.828 3.411 ( 4.698 -0.325 1.154) 4.848 ======================= 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| 0.939 ( 3.279 2.072 0.000) 3.879 1.110 ( 3.627 -2.503 -0.000) 4.407 1.132 ( 1.403 0.644 0.000) 1.544 1.473 ( -3.192 4.943 0.000) 5.885 1.705 ( -6.077 -3.725 -0.000) 7.128 2.012 ( -2.437 4.556 0.000) 5.167 2.017 ( -0.150 -2.589 -0.000) 2.594 2.740 ( 0.931 5.445 0.000) 5.524 2.900 ( -3.840 -10.809 -0.000) 11.471 3.126 ( 3.108 0.626 -0.000) 3.171 3.277 ( -2.679 6.123 0.000) 6.683 3.364 ( 4.210 0.245 -0.000) 4.217 ======================= 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| 0.922 ( 0.000 4.908 -2.249) 5.398 0.934 ( -0.000 6.710 -2.118) 7.036 1.237 ( -0.000 -0.519 0.763) 0.923 1.272 ( 0.000 3.819 -8.555) 9.369 1.612 ( -0.000 -0.346 6.115) 6.125 1.728 ( -0.000 8.744 6.655) 10.989 1.959 ( 0.000 1.395 -6.419) 6.569 2.092 ( 0.000 12.169 -8.013) 14.570 3.141 ( -0.000 -3.427 10.973) 11.496 3.286 ( 0.000 -2.203 -0.379) 2.236 3.320 ( -0.000 -0.296 -3.253) 3.266 3.524 ( 0.000 -3.973 -7.837) 8.787 ======================= 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| 0.935 ( 3.311 5.013 0.000) 6.008 1.049 ( -3.918 5.703 0.000) 6.919 1.224 ( 2.028 -0.446 -0.000) 2.076 1.290 ( -2.046 4.778 0.000) 5.198 1.648 ( -4.365 -3.154 -0.000) 5.385 1.861 ( 0.677 7.895 0.000) 7.924 1.970 ( -1.882 3.319 0.000) 3.815 2.249 ( -6.007 16.827 0.000) 17.867 3.176 ( 2.196 -8.457 -0.000) 8.737 3.212 ( 1.476 -1.859 -0.000) 2.374 3.261 ( -0.459 -2.592 -0.000) 2.632 3.455 ( 2.262 -0.024 -0.000) 2.262 ======================= 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| 0.981 ( -0.000 -1.294 2.182) 2.537 1.054 ( -0.000 2.358 1.805) 2.970 1.152 ( -0.000 -1.205 2.734) 2.988 1.535 ( -0.000 1.050 1.539) 1.863 1.629 ( -0.000 1.989 -12.158) 12.319 1.871 ( -0.000 10.096 1.483) 10.204 2.077 ( 0.000 -2.094 -4.977) 5.400 2.593 ( 0.000 14.048 -5.592) 15.120 2.802 ( -0.000 -1.332 10.523) 10.607 3.192 ( 0.000 -4.460 1.964) 4.873 3.363 ( -0.000 0.436 2.097) 2.142 3.519 ( 0.000 -12.110 -8.461) 14.773 ======================= 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| 0.990 ( 1.077 -0.360 1.902) 2.215 1.091 ( 3.311 1.516 3.582) 5.108 1.188 ( -1.916 -0.310 1.426) 2.409 1.506 ( -3.732 -1.359 -6.099) 7.278 1.597 ( -2.454 2.105 -3.868) 5.041 1.959 ( 2.157 3.745 1.417) 4.548 2.051 ( -3.160 -0.125 -1.734) 3.607 2.699 ( -2.237 12.120 -5.775) 13.611 2.849 ( 1.905 -5.449 6.303) 8.547 3.185 ( -1.182 -1.848 2.032) 2.990 3.283 ( 0.076 -5.004 -7.062) 8.656 3.417 ( 2.219 -0.890 4.061) 4.713 ======================= 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| 1.005 ( -0.000 1.942 0.298) 1.965 1.090 ( 0.000 5.930 1.323) 6.076 1.218 ( -0.000 -1.380 1.933) 2.375 1.378 ( 0.000 4.577 -6.890) 8.272 1.576 ( -0.000 -2.569 0.868) 2.711 1.930 ( -0.000 7.157 2.770) 7.674 2.006 ( -0.000 1.971 -1.398) 2.416 2.445 ( 0.000 16.416 -5.133) 17.200 3.017 ( -0.000 -7.864 7.290) 10.723 3.225 ( 0.000 -2.671 0.774) 2.781 3.257 ( -0.000 -4.111 -7.249) 8.334 3.469 ( 0.000 -0.357 0.916) 0.983 ======================= 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| 1.011 ( 2.187 1.390 0.000) 2.592 1.160 ( 0.716 3.780 0.000) 3.847 1.190 ( 2.677 -2.734 -0.000) 3.826 1.403 ( -2.606 3.661 0.000) 4.494 1.566 ( -3.794 -3.024 -0.000) 4.851 2.001 ( 0.271 3.239 0.000) 3.250 2.017 ( 0.133 -0.277 -0.000) 0.307 2.615 ( -5.375 10.423 0.000) 11.728 2.931 ( 2.042 -9.079 -0.000) 9.306 3.188 ( 1.635 0.178 -0.000) 1.645 3.215 ( -1.449 -0.683 -0.000) 1.602 3.466 ( 2.615 0.403 -0.000) 2.646 =================== 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 40.901 40.901 40.901 0.000 -0.000 -0.000 3/15972 20.0 7.718 7.718 7.718 0.000 -0.000 -0.000 3/15972 30.0 4.484 4.484 4.484 0.000 -0.000 -0.000 3/15972 40.0 3.352 3.352 3.352 0.000 -0.000 -0.000 3/15972 50.0 2.736 2.736 2.736 0.000 -0.000 -0.000 3/15972 60.0 2.327 2.327 2.327 0.000 -0.000 -0.000 3/15972 70.0 2.029 2.029 2.029 0.000 -0.000 -0.000 3/15972 80.0 1.799 1.799 1.799 0.000 -0.000 -0.000 3/15972 90.0 1.616 1.616 1.616 0.000 -0.000 -0.000 3/15972 100.0 1.466 1.466 1.466 0.000 -0.000 -0.000 3/15972 110.0 1.341 1.341 1.341 0.000 -0.000 -0.000 3/15972 120.0 1.235 1.235 1.235 0.000 -0.000 -0.000 3/15972 130.0 1.145 1.145 1.145 0.000 -0.000 -0.000 3/15972 140.0 1.066 1.066 1.066 0.000 -0.000 -0.000 3/15972 150.0 0.998 0.998 0.998 0.000 -0.000 -0.000 3/15972 160.0 0.938 0.938 0.938 0.000 -0.000 -0.000 3/15972 170.0 0.884 0.884 0.884 0.000 -0.000 -0.000 3/15972 180.0 0.837 0.837 0.837 0.000 -0.000 -0.000 3/15972 190.0 0.794 0.794 0.794 0.000 -0.000 -0.000 3/15972 200.0 0.755 0.755 0.755 0.000 -0.000 -0.000 3/15972 210.0 0.720 0.720 0.720 0.000 -0.000 -0.000 3/15972 220.0 0.688 0.688 0.688 0.000 -0.000 -0.000 3/15972 230.0 0.658 0.658 0.658 0.000 -0.000 -0.000 3/15972 240.0 0.631 0.631 0.631 0.000 -0.000 -0.000 3/15972 250.0 0.606 0.606 0.606 0.000 -0.000 -0.000 3/15972 260.0 0.583 0.583 0.583 0.000 -0.000 -0.000 3/15972 270.0 0.562 0.562 0.562 0.000 -0.000 -0.000 3/15972 280.0 0.542 0.542 0.542 0.000 -0.000 -0.000 3/15972 290.0 0.524 0.524 0.524 0.000 -0.000 -0.000 3/15972 300.0 0.506 0.506 0.506 0.000 -0.000 -0.000 3/15972 310.0 0.490 0.490 0.490 0.000 -0.000 -0.000 3/15972 320.0 0.475 0.475 0.475 0.000 -0.000 -0.000 3/15972 330.0 0.461 0.461 0.461 0.000 -0.000 -0.000 3/15972 340.0 0.447 0.447 0.447 0.000 -0.000 -0.000 3/15972 350.0 0.435 0.435 0.435 0.000 -0.000 -0.000 3/15972 360.0 0.423 0.423 0.423 0.000 -0.000 -0.000 3/15972 370.0 0.411 0.411 0.411 0.000 -0.000 -0.000 3/15972 380.0 0.401 0.401 0.401 0.000 -0.000 -0.000 3/15972 390.0 0.390 0.390 0.390 0.000 -0.000 -0.000 3/15972 400.0 0.381 0.381 0.381 0.000 -0.000 -0.000 3/15972 410.0 0.371 0.371 0.371 0.000 -0.000 -0.000 3/15972 420.0 0.363 0.363 0.363 0.000 -0.000 -0.000 3/15972 430.0 0.354 0.354 0.354 0.000 -0.000 -0.000 3/15972 440.0 0.346 0.346 0.346 0.000 -0.000 -0.000 3/15972 450.0 0.339 0.339 0.339 0.000 -0.000 -0.000 3/15972 460.0 0.331 0.331 0.331 0.000 -0.000 -0.000 3/15972 470.0 0.324 0.324 0.324 0.000 -0.000 -0.000 3/15972 480.0 0.318 0.318 0.318 0.000 -0.000 -0.000 3/15972 490.0 0.311 0.311 0.311 0.000 -0.000 -0.000 3/15972 500.0 0.305 0.305 0.305 0.000 -0.000 -0.000 3/15972 510.0 0.299 0.299 0.299 0.000 -0.000 -0.000 3/15972 520.0 0.293 0.293 0.293 0.000 -0.000 -0.000 3/15972 530.0 0.288 0.288 0.288 0.000 -0.000 -0.000 3/15972 540.0 0.282 0.282 0.282 0.000 -0.000 -0.000 3/15972 550.0 0.277 0.277 0.277 0.000 -0.000 -0.000 3/15972 560.0 0.272 0.272 0.272 0.000 -0.000 -0.000 3/15972 570.0 0.268 0.268 0.268 0.000 -0.000 -0.000 3/15972 580.0 0.263 0.263 0.263 0.000 -0.000 -0.000 3/15972 590.0 0.259 0.259 0.259 0.000 -0.000 -0.000 3/15972 600.0 0.254 0.254 0.254 0.000 -0.000 -0.000 3/15972 610.0 0.250 0.250 0.250 0.000 -0.000 -0.000 3/15972 620.0 0.246 0.246 0.246 0.000 -0.000 -0.000 3/15972 630.0 0.242 0.242 0.242 0.000 -0.000 -0.000 3/15972 640.0 0.238 0.238 0.238 0.000 -0.000 -0.000 3/15972 650.0 0.235 0.235 0.235 0.000 -0.000 -0.000 3/15972 660.0 0.231 0.231 0.231 0.000 -0.000 -0.000 3/15972 670.0 0.228 0.228 0.228 0.000 -0.000 -0.000 3/15972 680.0 0.224 0.224 0.224 0.000 -0.000 -0.000 3/15972 690.0 0.221 0.221 0.221 0.000 -0.000 -0.000 3/15972 700.0 0.218 0.218 0.218 0.000 -0.000 -0.000 3/15972 710.0 0.215 0.215 0.215 0.000 -0.000 -0.000 3/15972 720.0 0.212 0.212 0.212 0.000 -0.000 -0.000 3/15972 730.0 0.209 0.209 0.209 0.000 -0.000 -0.000 3/15972 740.0 0.206 0.206 0.206 0.000 -0.000 -0.000 3/15972 750.0 0.203 0.203 0.203 0.000 -0.000 -0.000 3/15972 760.0 0.201 0.201 0.201 0.000 -0.000 -0.000 3/15972 770.0 0.198 0.198 0.198 0.000 -0.000 -0.000 3/15972 780.0 0.196 0.196 0.196 0.000 -0.000 -0.000 3/15972 790.0 0.193 0.193 0.193 0.000 -0.000 -0.000 3/15972 800.0 0.191 0.191 0.191 0.000 -0.000 -0.000 3/15972 810.0 0.188 0.188 0.188 0.000 -0.000 -0.000 3/15972 820.0 0.186 0.186 0.186 0.000 -0.000 -0.000 3/15972 830.0 0.184 0.184 0.184 0.000 -0.000 -0.000 3/15972 840.0 0.182 0.182 0.182 0.000 -0.000 -0.000 3/15972 850.0 0.180 0.180 0.180 0.000 -0.000 -0.000 3/15972 860.0 0.178 0.178 0.178 0.000 -0.000 -0.000 3/15972 870.0 0.175 0.175 0.175 0.000 -0.000 -0.000 3/15972 880.0 0.173 0.173 0.173 0.000 -0.000 -0.000 3/15972 890.0 0.172 0.172 0.172 0.000 -0.000 -0.000 3/15972 900.0 0.170 0.170 0.170 0.000 -0.000 -0.000 3/15972 910.0 0.168 0.168 0.168 0.000 -0.000 -0.000 3/15972 920.0 0.166 0.166 0.166 0.000 -0.000 -0.000 3/15972 930.0 0.164 0.164 0.164 0.000 -0.000 -0.000 3/15972 940.0 0.162 0.162 0.162 0.000 -0.000 -0.000 3/15972 950.0 0.161 0.161 0.161 0.000 -0.000 -0.000 3/15972 960.0 0.159 0.159 0.159 0.000 -0.000 -0.000 3/15972 970.0 0.157 0.157 0.157 0.000 -0.000 -0.000 3/15972 980.0 0.156 0.156 0.156 0.000 -0.000 -0.000 3/15972 990.0 0.154 0.154 0.154 0.000 -0.000 -0.000 3/15972 1000.0 0.153 0.153 0.153 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 04:04:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|