----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:24:19]------------------------- 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 3.755865855000000 3.755865855000000 b 3.755865855000000 0.000000000000000 3.755865855000000 c 3.755865855000000 3.755865855000000 0.000000000000000 Atomic positions (fractional): *1 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 2 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 *3 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 *4 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.511731710000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.511731710000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.511731710000000 Atomic positions (fractional): *1 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 1 2 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 2 3 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 1 4 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 2 5 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 1 6 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 2 7 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 1 8 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 2 *9 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 15.023463420000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.023463420000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.023463420000001 Atomic positions (fractional): *1 Sr 0.12500000000000 0.12500000000000 0.37500000000000 87.620 > 1 2 Sr 0.62500000000000 0.12500000000000 0.37500000000000 87.620 > 1 3 Sr 0.12500000000000 0.62500000000000 0.37500000000000 87.620 > 1 4 Sr 0.62500000000000 0.62500000000000 0.37500000000000 87.620 > 1 5 Sr 0.12500000000000 0.12500000000000 0.87500000000000 87.620 > 1 6 Sr 0.62500000000000 0.12500000000000 0.87500000000000 87.620 > 1 7 Sr 0.12500000000000 0.62500000000000 0.87500000000000 87.620 > 1 8 Sr 0.62500000000000 0.62500000000000 0.87500000000000 87.620 > 1 9 Sr 0.12500000000000 0.37500000000000 0.37500000000000 87.620 > 2 10 Sr 0.62500000000000 0.37500000000000 0.37500000000000 87.620 > 2 11 Sr 0.12500000000000 0.87500000000000 0.37500000000000 87.620 > 2 12 Sr 0.62500000000000 0.87500000000000 0.37500000000000 87.620 > 2 13 Sr 0.12500000000000 0.37500000000000 0.87500000000000 87.620 > 2 14 Sr 0.62500000000000 0.37500000000000 0.87500000000000 87.620 > 2 15 Sr 0.12500000000000 0.87500000000000 0.87500000000000 87.620 > 2 16 Sr 0.62500000000000 0.87500000000000 0.87500000000000 87.620 > 2 17 Sr 0.12500000000000 0.37500000000000 0.12500000000000 87.620 > 1 18 Sr 0.62500000000000 0.37500000000000 0.12500000000000 87.620 > 1 19 Sr 0.12500000000000 0.87500000000000 0.12500000000000 87.620 > 1 20 Sr 0.62500000000000 0.87500000000000 0.12500000000000 87.620 > 1 21 Sr 0.12500000000000 0.37500000000000 0.62500000000000 87.620 > 1 22 Sr 0.62500000000000 0.37500000000000 0.62500000000000 87.620 > 1 23 Sr 0.12500000000000 0.87500000000000 0.62500000000000 87.620 > 1 24 Sr 0.62500000000000 0.87500000000000 0.62500000000000 87.620 > 1 25 Sr 0.12500000000000 0.12500000000000 0.12500000000000 87.620 > 2 26 Sr 0.62500000000000 0.12500000000000 0.12500000000000 87.620 > 2 27 Sr 0.12500000000000 0.62500000000000 0.12500000000000 87.620 > 2 28 Sr 0.62500000000000 0.62500000000000 0.12500000000000 87.620 > 2 29 Sr 0.12500000000000 0.12500000000000 0.62500000000000 87.620 > 2 30 Sr 0.62500000000000 0.12500000000000 0.62500000000000 87.620 > 2 31 Sr 0.12500000000000 0.62500000000000 0.62500000000000 87.620 > 2 32 Sr 0.62500000000000 0.62500000000000 0.62500000000000 87.620 > 2 33 Sr 0.37500000000000 0.12500000000000 0.12500000000000 87.620 > 1 34 Sr 0.87500000000000 0.12500000000000 0.12500000000000 87.620 > 1 35 Sr 0.37500000000000 0.62500000000000 0.12500000000000 87.620 > 1 36 Sr 0.87500000000000 0.62500000000000 0.12500000000000 87.620 > 1 37 Sr 0.37500000000000 0.12500000000000 0.62500000000000 87.620 > 1 38 Sr 0.87500000000000 0.12500000000000 0.62500000000000 87.620 > 1 39 Sr 0.37500000000000 0.62500000000000 0.62500000000000 87.620 > 1 40 Sr 0.87500000000000 0.62500000000000 0.62500000000000 87.620 > 1 41 Sr 0.37500000000000 0.37500000000000 0.12500000000000 87.620 > 2 42 Sr 0.87500000000000 0.37500000000000 0.12500000000000 87.620 > 2 43 Sr 0.37500000000000 0.87500000000000 0.12500000000000 87.620 > 2 44 Sr 0.87500000000000 0.87500000000000 0.12500000000000 87.620 > 2 45 Sr 0.37500000000000 0.37500000000000 0.62500000000000 87.620 > 2 46 Sr 0.87500000000000 0.37500000000000 0.62500000000000 87.620 > 2 47 Sr 0.37500000000000 0.87500000000000 0.62500000000000 87.620 > 2 48 Sr 0.87500000000000 0.87500000000000 0.62500000000000 87.620 > 2 49 Sr 0.37500000000000 0.37500000000000 0.37500000000000 87.620 > 1 50 Sr 0.87500000000000 0.37500000000000 0.37500000000000 87.620 > 1 51 Sr 0.37500000000000 0.87500000000000 0.37500000000000 87.620 > 1 52 Sr 0.87500000000000 0.87500000000000 0.37500000000000 87.620 > 1 53 Sr 0.37500000000000 0.37500000000000 0.87500000000000 87.620 > 1 54 Sr 0.87500000000000 0.37500000000000 0.87500000000000 87.620 > 1 55 Sr 0.37500000000000 0.87500000000000 0.87500000000000 87.620 > 1 56 Sr 0.87500000000000 0.87500000000000 0.87500000000000 87.620 > 1 57 Sr 0.37500000000000 0.12500000000000 0.37500000000000 87.620 > 2 58 Sr 0.87500000000000 0.12500000000000 0.37500000000000 87.620 > 2 59 Sr 0.37500000000000 0.62500000000000 0.37500000000000 87.620 > 2 60 Sr 0.87500000000000 0.62500000000000 0.37500000000000 87.620 > 2 61 Sr 0.37500000000000 0.12500000000000 0.87500000000000 87.620 > 2 62 Sr 0.87500000000000 0.12500000000000 0.87500000000000 87.620 > 2 63 Sr 0.37500000000000 0.62500000000000 0.87500000000000 87.620 > 2 64 Sr 0.87500000000000 0.62500000000000 0.87500000000000 87.620 > 2 *65 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 ---------------------------- 31.9386902 0.0000000 0.0000000 0.0000000 31.9386902 0.0000000 0.0000000 0.0000000 31.9386902 -------------------------- Born effective charges -------------------------- 1 Sr 3.0421478 0.0000000 0.0000000 0.0000000 3.0421478 0.0000000 0.0000000 0.0000000 3.0421478 2 Sr 3.0421478 0.0000000 0.0000000 0.0000000 3.0421478 0.0000000 0.0000000 0.0000000 3.0421478 3 As -5.3587996 0.0000000 0.0000000 0.0000000 -5.3587996 0.0000000 0.0000000 0.0000000 -5.3587996 4 Au -0.7254960 0.0000000 0.0000000 0.0000000 -0.7254960 0.0000000 0.0000000 0.0000000 -0.7254960 ---------------------------------------------------------------------------- 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: 0.036 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.040 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 3072/3072 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 89 Number of blocks in projector: 89 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 59 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 30 Use standard eigh solver. Tree of FC basis block matrices: - (89, 86), data: False |-- (30, 30), data: True |-- (59, 56), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:24:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:24:24]------------------------- 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 3.755865855000000 3.755865855000000 b 3.755865855000000 0.000000000000000 3.755865855000000 c 3.755865855000000 3.755865855000000 0.000000000000000 Atomic positions (fractional): 1 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 2 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 3 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 4 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.023463420000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.023463420000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.023463420000001 Atomic positions (fractional): 1 Sr 0.12500000000000 0.12500000000000 0.37500000000000 87.620 > 1 2 Sr 0.62500000000000 0.12500000000000 0.37500000000000 87.620 > 1 3 Sr 0.12500000000000 0.62500000000000 0.37500000000000 87.620 > 1 4 Sr 0.62500000000000 0.62500000000000 0.37500000000000 87.620 > 1 5 Sr 0.12500000000000 0.12500000000000 0.87500000000000 87.620 > 1 6 Sr 0.62500000000000 0.12500000000000 0.87500000000000 87.620 > 1 7 Sr 0.12500000000000 0.62500000000000 0.87500000000000 87.620 > 1 8 Sr 0.62500000000000 0.62500000000000 0.87500000000000 87.620 > 1 9 Sr 0.12500000000000 0.37500000000000 0.37500000000000 87.620 > 9 10 Sr 0.62500000000000 0.37500000000000 0.37500000000000 87.620 > 9 11 Sr 0.12500000000000 0.87500000000000 0.37500000000000 87.620 > 9 12 Sr 0.62500000000000 0.87500000000000 0.37500000000000 87.620 > 9 13 Sr 0.12500000000000 0.37500000000000 0.87500000000000 87.620 > 9 14 Sr 0.62500000000000 0.37500000000000 0.87500000000000 87.620 > 9 15 Sr 0.12500000000000 0.87500000000000 0.87500000000000 87.620 > 9 16 Sr 0.62500000000000 0.87500000000000 0.87500000000000 87.620 > 9 17 Sr 0.12500000000000 0.37500000000000 0.12500000000000 87.620 > 1 18 Sr 0.62500000000000 0.37500000000000 0.12500000000000 87.620 > 1 19 Sr 0.12500000000000 0.87500000000000 0.12500000000000 87.620 > 1 20 Sr 0.62500000000000 0.87500000000000 0.12500000000000 87.620 > 1 21 Sr 0.12500000000000 0.37500000000000 0.62500000000000 87.620 > 1 22 Sr 0.62500000000000 0.37500000000000 0.62500000000000 87.620 > 1 23 Sr 0.12500000000000 0.87500000000000 0.62500000000000 87.620 > 1 24 Sr 0.62500000000000 0.87500000000000 0.62500000000000 87.620 > 1 25 Sr 0.12500000000000 0.12500000000000 0.12500000000000 87.620 > 9 26 Sr 0.62500000000000 0.12500000000000 0.12500000000000 87.620 > 9 27 Sr 0.12500000000000 0.62500000000000 0.12500000000000 87.620 > 9 28 Sr 0.62500000000000 0.62500000000000 0.12500000000000 87.620 > 9 29 Sr 0.12500000000000 0.12500000000000 0.62500000000000 87.620 > 9 30 Sr 0.62500000000000 0.12500000000000 0.62500000000000 87.620 > 9 31 Sr 0.12500000000000 0.62500000000000 0.62500000000000 87.620 > 9 32 Sr 0.62500000000000 0.62500000000000 0.62500000000000 87.620 > 9 33 Sr 0.37500000000000 0.12500000000000 0.12500000000000 87.620 > 1 34 Sr 0.87500000000000 0.12500000000000 0.12500000000000 87.620 > 1 35 Sr 0.37500000000000 0.62500000000000 0.12500000000000 87.620 > 1 36 Sr 0.87500000000000 0.62500000000000 0.12500000000000 87.620 > 1 37 Sr 0.37500000000000 0.12500000000000 0.62500000000000 87.620 > 1 38 Sr 0.87500000000000 0.12500000000000 0.62500000000000 87.620 > 1 39 Sr 0.37500000000000 0.62500000000000 0.62500000000000 87.620 > 1 40 Sr 0.87500000000000 0.62500000000000 0.62500000000000 87.620 > 1 41 Sr 0.37500000000000 0.37500000000000 0.12500000000000 87.620 > 9 42 Sr 0.87500000000000 0.37500000000000 0.12500000000000 87.620 > 9 43 Sr 0.37500000000000 0.87500000000000 0.12500000000000 87.620 > 9 44 Sr 0.87500000000000 0.87500000000000 0.12500000000000 87.620 > 9 45 Sr 0.37500000000000 0.37500000000000 0.62500000000000 87.620 > 9 46 Sr 0.87500000000000 0.37500000000000 0.62500000000000 87.620 > 9 47 Sr 0.37500000000000 0.87500000000000 0.62500000000000 87.620 > 9 48 Sr 0.87500000000000 0.87500000000000 0.62500000000000 87.620 > 9 49 Sr 0.37500000000000 0.37500000000000 0.37500000000000 87.620 > 1 50 Sr 0.87500000000000 0.37500000000000 0.37500000000000 87.620 > 1 51 Sr 0.37500000000000 0.87500000000000 0.37500000000000 87.620 > 1 52 Sr 0.87500000000000 0.87500000000000 0.37500000000000 87.620 > 1 53 Sr 0.37500000000000 0.37500000000000 0.87500000000000 87.620 > 1 54 Sr 0.87500000000000 0.37500000000000 0.87500000000000 87.620 > 1 55 Sr 0.37500000000000 0.87500000000000 0.87500000000000 87.620 > 1 56 Sr 0.87500000000000 0.87500000000000 0.87500000000000 87.620 > 1 57 Sr 0.37500000000000 0.12500000000000 0.37500000000000 87.620 > 9 58 Sr 0.87500000000000 0.12500000000000 0.37500000000000 87.620 > 9 59 Sr 0.37500000000000 0.62500000000000 0.37500000000000 87.620 > 9 60 Sr 0.87500000000000 0.62500000000000 0.37500000000000 87.620 > 9 61 Sr 0.37500000000000 0.12500000000000 0.87500000000000 87.620 > 9 62 Sr 0.87500000000000 0.12500000000000 0.87500000000000 87.620 > 9 63 Sr 0.37500000000000 0.62500000000000 0.87500000000000 87.620 > 9 64 Sr 0.87500000000000 0.62500000000000 0.87500000000000 87.620 > 9 65 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 ---------------------------- 31.9386902 0.0000000 0.0000000 0.0000000 31.9386902 0.0000000 0.0000000 0.0000000 31.9386902 -------------------------- Born effective charges -------------------------- 1 Sr 3.0421478 0.0000000 0.0000000 0.0000000 3.0421478 0.0000000 0.0000000 0.0000000 3.0421478 2 Sr 3.0421478 0.0000000 0.0000000 0.0000000 3.0421478 0.0000000 0.0000000 0.0000000 3.0421478 3 As -5.3587996 0.0000000 0.0000000 0.0000000 -5.3587996 0.0000000 0.0000000 0.0000000 -5.3587996 4 Au -0.7254960 0.0000000 0.0000000 0.0000000 -0.7254960 0.0000000 0.0000000 0.0000000 -0.7254960 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxz) -0.00000000 (xxz) -0.00000000 (xzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 04:24:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:24:27]------------------------- 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 3.755865855000000 3.755865855000000 b 3.755865855000000 0.000000000000000 3.755865855000000 c 3.755865855000000 3.755865855000000 0.000000000000000 Atomic positions (fractional): 1 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 2 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 3 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 4 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.023463420000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.023463420000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.023463420000001 Atomic positions (fractional): 1 Sr 0.12500000000000 0.12500000000000 0.37500000000000 87.620 > 1 2 Sr 0.62500000000000 0.12500000000000 0.37500000000000 87.620 > 1 3 Sr 0.12500000000000 0.62500000000000 0.37500000000000 87.620 > 1 4 Sr 0.62500000000000 0.62500000000000 0.37500000000000 87.620 > 1 5 Sr 0.12500000000000 0.12500000000000 0.87500000000000 87.620 > 1 6 Sr 0.62500000000000 0.12500000000000 0.87500000000000 87.620 > 1 7 Sr 0.12500000000000 0.62500000000000 0.87500000000000 87.620 > 1 8 Sr 0.62500000000000 0.62500000000000 0.87500000000000 87.620 > 1 9 Sr 0.12500000000000 0.37500000000000 0.37500000000000 87.620 > 9 10 Sr 0.62500000000000 0.37500000000000 0.37500000000000 87.620 > 9 11 Sr 0.12500000000000 0.87500000000000 0.37500000000000 87.620 > 9 12 Sr 0.62500000000000 0.87500000000000 0.37500000000000 87.620 > 9 13 Sr 0.12500000000000 0.37500000000000 0.87500000000000 87.620 > 9 14 Sr 0.62500000000000 0.37500000000000 0.87500000000000 87.620 > 9 15 Sr 0.12500000000000 0.87500000000000 0.87500000000000 87.620 > 9 16 Sr 0.62500000000000 0.87500000000000 0.87500000000000 87.620 > 9 17 Sr 0.12500000000000 0.37500000000000 0.12500000000000 87.620 > 1 18 Sr 0.62500000000000 0.37500000000000 0.12500000000000 87.620 > 1 19 Sr 0.12500000000000 0.87500000000000 0.12500000000000 87.620 > 1 20 Sr 0.62500000000000 0.87500000000000 0.12500000000000 87.620 > 1 21 Sr 0.12500000000000 0.37500000000000 0.62500000000000 87.620 > 1 22 Sr 0.62500000000000 0.37500000000000 0.62500000000000 87.620 > 1 23 Sr 0.12500000000000 0.87500000000000 0.62500000000000 87.620 > 1 24 Sr 0.62500000000000 0.87500000000000 0.62500000000000 87.620 > 1 25 Sr 0.12500000000000 0.12500000000000 0.12500000000000 87.620 > 9 26 Sr 0.62500000000000 0.12500000000000 0.12500000000000 87.620 > 9 27 Sr 0.12500000000000 0.62500000000000 0.12500000000000 87.620 > 9 28 Sr 0.62500000000000 0.62500000000000 0.12500000000000 87.620 > 9 29 Sr 0.12500000000000 0.12500000000000 0.62500000000000 87.620 > 9 30 Sr 0.62500000000000 0.12500000000000 0.62500000000000 87.620 > 9 31 Sr 0.12500000000000 0.62500000000000 0.62500000000000 87.620 > 9 32 Sr 0.62500000000000 0.62500000000000 0.62500000000000 87.620 > 9 33 Sr 0.37500000000000 0.12500000000000 0.12500000000000 87.620 > 1 34 Sr 0.87500000000000 0.12500000000000 0.12500000000000 87.620 > 1 35 Sr 0.37500000000000 0.62500000000000 0.12500000000000 87.620 > 1 36 Sr 0.87500000000000 0.62500000000000 0.12500000000000 87.620 > 1 37 Sr 0.37500000000000 0.12500000000000 0.62500000000000 87.620 > 1 38 Sr 0.87500000000000 0.12500000000000 0.62500000000000 87.620 > 1 39 Sr 0.37500000000000 0.62500000000000 0.62500000000000 87.620 > 1 40 Sr 0.87500000000000 0.62500000000000 0.62500000000000 87.620 > 1 41 Sr 0.37500000000000 0.37500000000000 0.12500000000000 87.620 > 9 42 Sr 0.87500000000000 0.37500000000000 0.12500000000000 87.620 > 9 43 Sr 0.37500000000000 0.87500000000000 0.12500000000000 87.620 > 9 44 Sr 0.87500000000000 0.87500000000000 0.12500000000000 87.620 > 9 45 Sr 0.37500000000000 0.37500000000000 0.62500000000000 87.620 > 9 46 Sr 0.87500000000000 0.37500000000000 0.62500000000000 87.620 > 9 47 Sr 0.37500000000000 0.87500000000000 0.62500000000000 87.620 > 9 48 Sr 0.87500000000000 0.87500000000000 0.62500000000000 87.620 > 9 49 Sr 0.37500000000000 0.37500000000000 0.37500000000000 87.620 > 1 50 Sr 0.87500000000000 0.37500000000000 0.37500000000000 87.620 > 1 51 Sr 0.37500000000000 0.87500000000000 0.37500000000000 87.620 > 1 52 Sr 0.87500000000000 0.87500000000000 0.37500000000000 87.620 > 1 53 Sr 0.37500000000000 0.37500000000000 0.87500000000000 87.620 > 1 54 Sr 0.87500000000000 0.37500000000000 0.87500000000000 87.620 > 1 55 Sr 0.37500000000000 0.87500000000000 0.87500000000000 87.620 > 1 56 Sr 0.87500000000000 0.87500000000000 0.87500000000000 87.620 > 1 57 Sr 0.37500000000000 0.12500000000000 0.37500000000000 87.620 > 9 58 Sr 0.87500000000000 0.12500000000000 0.37500000000000 87.620 > 9 59 Sr 0.37500000000000 0.62500000000000 0.37500000000000 87.620 > 9 60 Sr 0.87500000000000 0.62500000000000 0.37500000000000 87.620 > 9 61 Sr 0.37500000000000 0.12500000000000 0.87500000000000 87.620 > 9 62 Sr 0.87500000000000 0.12500000000000 0.87500000000000 87.620 > 9 63 Sr 0.37500000000000 0.62500000000000 0.87500000000000 87.620 > 9 64 Sr 0.87500000000000 0.62500000000000 0.87500000000000 87.620 > 9 65 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 ---------------------------- 31.9386902 0.0000000 0.0000000 0.0000000 31.9386902 0.0000000 0.0000000 0.0000000 31.9386902 -------------------------- Born effective charges -------------------------- 1 Sr 3.0421478 0.0000000 0.0000000 0.0000000 3.0421478 0.0000000 0.0000000 0.0000000 3.0421478 2 Sr 3.0421478 0.0000000 0.0000000 0.0000000 3.0421478 0.0000000 0.0000000 0.0000000 3.0421478 3 As -5.3587996 0.0000000 0.0000000 0.0000000 -5.3587996 0.0000000 0.0000000 0.0000000 -5.3587996 4 Au -0.7254960 0.0000000 0.0000000 0.0000000 -0.7254960 0.0000000 0.0000000 0.0000000 -0.7254960 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxz) -0.00000000 (xxz) -0.00000000 (xzx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 12 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.88, Number of G-points: 307, Lambda: 0.52 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.281 ( 0.000 0.000 0.000) 0.000 1.281 ( 0.000 0.000 0.000) 0.000 1.281 ( 0.000 0.000 0.000) 0.000 3.116 ( 0.000 0.000 0.000) 0.000 3.116 ( 0.000 0.000 0.000) 0.000 3.116 ( 0.000 0.000 0.000) 0.000 3.865 ( 0.000 0.000 0.000) 0.000 3.865 ( 0.000 0.000 0.000) 0.000 3.865 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.404 ( -10.878 10.878 10.878) 18.841 0.404 ( -10.878 10.878 10.878) 18.841 0.632 ( -16.747 16.747 16.747) 29.007 1.379 ( -5.600 5.600 5.600) 9.700 1.379 ( -5.600 5.600 5.600) 9.700 1.445 ( -5.437 5.437 5.437) 9.417 3.163 ( -2.544 2.544 2.544) 4.407 3.163 ( -2.544 2.544 2.544) 4.407 3.785 ( 3.774 -3.774 -3.774) 6.537 3.851 ( 0.813 -0.813 -0.813) 1.407 3.851 ( 0.813 -0.813 -0.813) 1.407 4.237 ( -3.439 3.439 3.439) 5.956 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( -6.930 6.930 6.930) 12.003 0.701 ( -6.930 6.930 6.930) 12.003 1.039 ( -7.610 7.610 7.610) 13.180 1.619 ( -8.288 8.288 8.288) 14.356 1.619 ( -8.288 8.288 8.288) 14.356 1.762 ( -13.306 13.306 13.306) 23.047 3.255 ( -2.408 2.408 2.408) 4.170 3.255 ( -2.408 2.408 2.408) 4.170 3.656 ( 3.706 -3.706 -3.706) 6.419 3.819 ( 0.944 -0.944 -0.944) 1.636 3.819 ( 0.944 -0.944 -0.944) 1.636 4.330 ( -1.626 1.626 1.626) 2.817 ======================= Grid point 3 (4/72) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( -3.502 3.502 3.502) 6.066 0.872 ( -3.502 3.502 3.502) 6.066 1.203 ( -3.206 3.206 3.206) 5.554 1.901 ( -8.350 8.350 8.350) 14.463 1.901 ( -8.350 8.350 8.350) 14.463 2.247 ( -14.705 14.705 14.705) 25.470 3.292 ( 0.442 -0.442 -0.442) 0.766 3.292 ( 0.442 -0.442 -0.442) 0.766 3.547 ( 2.790 -2.790 -2.790) 4.833 3.799 ( 0.172 -0.172 -0.172) 0.298 3.799 ( 0.172 -0.172 -0.172) 0.298 4.326 ( 1.948 -1.948 -1.948) 3.375 ======================= Grid point 4 (5/72) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( -1.336 1.336 1.336) 2.314 0.949 ( -1.336 1.336 1.336) 2.314 1.287 ( -2.054 2.054 2.054) 3.557 2.163 ( -7.275 7.275 7.275) 12.600 2.163 ( -7.275 7.275 7.275) 12.600 2.700 ( -12.204 12.204 12.204) 21.139 3.233 ( 2.764 -2.764 -2.764) 4.788 3.233 ( 2.764 -2.764 -2.764) 4.788 3.475 ( 1.496 -1.496 -1.496) 2.591 3.801 ( -0.104 0.104 0.104) 0.180 3.801 ( -0.104 0.104 0.104) 0.180 4.205 ( 5.046 -5.046 -5.046) 8.740 ======================= Grid point 5 (6/72) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( -0.332 0.332 0.332) 0.575 0.974 ( -0.332 0.332 0.332) 0.575 1.343 ( -1.284 1.284 1.284) 2.224 2.372 ( -4.963 4.963 4.963) 8.595 2.372 ( -4.963 4.963 4.963) 8.595 3.043 ( -8.132 8.132 8.132) 14.086 3.133 ( 2.826 -2.826 -2.826) 4.895 3.133 ( 2.826 -2.826 -2.826) 4.895 3.444 ( 0.525 -0.525 -0.525) 0.909 3.801 ( 0.068 -0.068 -0.068) 0.117 3.801 ( 0.068 -0.068 -0.068) 0.117 4.020 ( 5.377 -5.377 -5.377) 9.313 ======================= Grid point 6 (7/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( -0.000 0.000 0.000) 0.000 0.978 ( -0.000 0.000 0.000) 0.000 1.366 ( -0.000 0.000 0.000) 0.000 2.463 ( -0.000 0.000 0.000) 0.000 2.463 ( -0.000 0.000 0.000) 0.000 3.078 ( -0.000 0.000 0.000) 0.000 3.078 ( -0.000 0.000 0.000) 0.000 3.196 ( 0.000 -0.000 -0.000) 0.000 3.433 ( -0.000 0.000 0.000) 0.000 3.799 ( -0.000 0.000 0.000) 0.000 3.799 ( -0.000 0.000 0.000) 0.000 3.913 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 14 (8/72) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 0.000 -0.000 17.649) 17.649 0.423 ( 0.000 -0.000 17.649) 17.649 0.726 ( 0.000 -0.000 23.698) 23.698 1.362 ( 0.000 -0.000 6.565) 6.565 1.362 ( 0.000 -0.000 6.565) 6.565 1.570 ( 0.000 -0.000 20.020) 20.020 3.100 ( -0.000 0.000 -1.656) 1.656 3.100 ( -0.000 0.000 -1.656) 1.656 3.773 ( -0.000 0.000 -8.321) 8.321 3.894 ( 0.000 -0.000 2.498) 2.498 3.894 ( 0.000 -0.000 2.498) 2.498 4.279 ( 0.000 -0.000 9.818) 9.818 ======================= Grid point 15 (9/72) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( -4.488 4.488 11.293) 12.955 0.670 ( -4.891 4.891 12.439) 14.233 0.992 ( -5.156 5.156 10.527) 12.806 1.505 ( -5.591 5.591 6.978) 10.545 1.524 ( -7.080 7.080 7.238) 12.355 1.871 ( -2.682 2.682 27.913) 28.169 3.110 ( -3.069 3.069 -3.753) 5.738 3.162 ( -6.424 6.424 -4.704) 10.230 3.675 ( -1.592 1.592 -11.960) 12.170 3.847 ( 6.514 -6.514 6.165) 11.085 3.910 ( 1.501 -1.501 3.654) 4.226 4.388 ( 0.981 -0.981 9.232) 9.335 ======================= Grid point 16 (10/72) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( -2.659 2.659 5.700) 6.829 0.869 ( -2.935 2.935 7.175) 8.289 1.161 ( -3.544 3.544 3.399) 6.055 1.741 ( -8.769 8.769 5.800) 13.691 1.803 ( -10.096 10.096 6.515) 15.695 2.272 ( -5.514 5.514 26.482) 27.606 3.128 ( -3.509 3.509 -6.917) 8.513 3.207 ( -4.055 4.055 -9.826) 11.377 3.599 ( -4.623 4.623 -13.493) 14.993 3.779 ( 7.228 -7.228 9.704) 14.094 3.911 ( 2.409 -2.409 4.301) 5.488 4.413 ( 4.152 -4.152 4.969) 7.692 ======================= Grid point 17 (11/72) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( -1.302 1.302 2.535) 3.133 0.963 ( -0.683 0.683 3.214) 3.357 1.249 ( -2.628 2.628 0.975) 3.842 2.007 ( -9.521 9.521 4.902) 14.329 2.081 ( -8.869 8.869 4.824) 13.439 2.676 ( -6.890 6.890 20.619) 22.805 3.106 ( -2.411 2.411 -8.731) 9.373 3.130 ( -1.896 1.896 -14.429) 14.676 3.570 ( -3.986 3.986 -9.565) 11.103 3.747 ( 4.712 -4.712 8.133) 10.515 3.898 ( 2.815 -2.815 3.699) 5.434 4.313 ( 7.160 -7.160 0.098) 10.127 ======================= Grid point 18 (12/72) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( -0.498 0.498 1.293) 1.473 0.985 ( 0.274 -0.274 0.674) 0.778 1.308 ( -2.283 2.283 -0.147) 3.232 2.257 ( -8.109 8.109 4.075) 12.171 2.293 ( -6.747 6.747 1.831) 9.716 2.999 ( -2.612 2.612 -15.456) 15.891 3.018 ( -5.660 5.660 13.341) 15.558 3.053 ( -1.524 1.524 -8.028) 8.313 3.563 ( -0.672 0.672 -1.092) 1.447 3.741 ( 0.989 -0.989 2.193) 2.601 3.869 ( 2.747 -2.747 2.421) 4.578 4.118 ( 8.234 -8.234 -2.965) 12.017 ======================= Grid point 19 (13/72) ======================= q-point: ( 0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 0.288 -0.288 -0.657) 0.773 0.983 ( -0.076 0.076 1.220) 1.225 1.342 ( -1.361 1.361 -1.400) 2.380 2.400 ( -3.197 3.197 -3.801) 5.907 2.429 ( -3.758 3.758 1.547) 5.535 2.888 ( -4.580 4.580 -16.115) 17.368 3.021 ( -2.572 2.572 -4.397) 5.706 3.232 ( -1.198 1.198 7.666) 7.851 3.564 ( 3.015 -3.015 5.248) 6.762 3.772 ( -3.677 3.677 -0.078) 5.201 3.834 ( 2.170 -2.170 1.301) 3.334 3.923 ( 5.434 -5.434 -2.621) 8.120 ======================= Grid point 20 (14/72) ======================= q-point: (-0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 0.118 -0.118 -1.352) 1.362 0.995 ( 0.368 -0.368 1.508) 1.595 1.334 ( -0.047 0.047 -2.785) 2.786 2.335 ( 1.590 -1.590 -10.483) 10.721 2.435 ( 2.560 -2.560 -2.194) 4.233 2.863 ( -8.230 8.230 -14.398) 18.514 3.090 ( -5.168 5.168 0.983) 7.375 3.190 ( 8.365 -8.365 -0.213) 11.831 3.563 ( 2.290 -2.290 6.157) 6.957 3.802 ( 1.519 -1.519 0.240) 2.161 3.825 ( 2.077 -2.077 1.638) 3.363 3.936 ( -7.673 7.673 3.003) 11.259 ======================= Grid point 21 (15/72) ======================= q-point: (-0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 0.479 -0.479 -1.885) 2.002 0.994 ( 1.452 -1.452 1.392) 2.481 1.288 ( 0.841 -0.841 -3.548) 3.742 2.131 ( 4.190 -4.190 -13.300) 14.560 2.296 ( 6.655 -6.655 -3.236) 9.953 2.899 ( 1.223 -1.223 -9.219) 9.380 2.926 ( 2.588 -2.588 -8.605) 9.351 3.244 ( -5.366 5.366 4.362) 8.753 3.592 ( 1.991 -1.991 7.379) 7.898 3.766 ( 1.338 -1.338 -1.506) 2.419 3.819 ( -0.258 0.258 0.255) 0.445 4.157 ( -6.484 6.484 6.306) 11.129 ======================= Grid point 22 (16/72) ======================= q-point: (-0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 1.992 -1.992 -2.368) 3.680 0.947 ( 3.794 -3.794 -0.020) 5.365 1.221 ( 1.707 -1.707 -3.581) 4.319 1.875 ( 5.500 -5.500 -12.701) 14.894 2.084 ( 9.313 -9.313 -2.746) 13.454 2.520 ( 17.273 -17.273 -4.495) 24.837 2.977 ( -9.295 9.295 -13.134) 18.582 3.401 ( -2.455 2.455 6.977) 7.794 3.640 ( 1.279 -1.279 7.898) 8.102 3.707 ( 0.606 -0.606 -4.658) 4.736 3.829 ( -0.746 0.746 -0.748) 1.293 4.331 ( -2.884 2.884 5.283) 6.674 ======================= Grid point 23 (17/72) ======================= q-point: (-0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 5.031 -5.031 -2.292) 7.475 0.810 ( 7.405 -7.405 -2.610) 10.792 1.121 ( 4.521 -4.521 -3.078) 7.096 1.623 ( 6.286 -6.286 -8.288) 12.154 1.828 ( 11.218 -11.218 -1.851) 15.972 2.067 ( 18.983 -18.983 -3.196) 27.035 3.025 ( -6.384 6.384 -9.418) 13.046 3.443 ( 5.937 -5.937 5.071) 9.809 3.689 ( -4.626 4.626 -4.163) 7.755 3.711 ( -0.050 0.050 7.412) 7.412 3.832 ( -0.963 0.963 -2.139) 2.536 4.389 ( 1.536 -1.536 2.489) 3.304 ======================= Grid point 24 (18/72) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 11.133 -11.133 0.000) 15.744 0.613 ( 9.531 -9.531 0.000) 13.478 0.921 ( 12.438 -12.438 0.000) 17.591 1.435 ( 5.955 -5.955 0.000) 8.421 1.564 ( 10.975 -10.975 0.000) 15.521 1.658 ( 14.832 -14.832 0.000) 20.976 3.068 ( -2.928 2.928 0.000) 4.140 3.306 ( 7.318 -7.318 0.000) 10.349 3.775 ( -4.084 4.084 0.000) 5.776 3.788 ( -1.554 1.554 0.000) 2.198 3.834 ( -1.209 1.209 0.000) 1.710 4.328 ( 4.650 -4.650 0.000) 6.576 ======================= Grid point 27 (19/72) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 0.000 -0.000 12.706) 12.706 0.763 ( 0.000 -0.000 12.706) 12.706 1.040 ( 0.000 -0.000 7.714) 7.714 1.525 ( 0.000 -0.000 7.174) 7.174 1.525 ( 0.000 -0.000 7.174) 7.174 2.168 ( 0.000 -0.000 29.290) 29.290 3.033 ( -0.000 0.000 -4.566) 4.566 3.033 ( -0.000 0.000 -4.566) 4.566 3.499 ( -0.000 0.000 -16.246) 16.246 3.969 ( 0.000 -0.000 3.948) 3.948 3.969 ( 0.000 -0.000 3.948) 3.948 4.525 ( 0.000 -0.000 10.643) 10.643 ======================= Grid point 28 (20/72) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( -0.167 0.167 8.221) 8.225 0.906 ( -1.467 1.467 8.338) 8.592 1.135 ( -2.118 2.118 3.620) 4.699 1.653 ( -4.850 4.850 5.928) 9.066 1.678 ( -6.754 6.754 6.057) 11.310 2.494 ( -1.631 1.631 25.597) 25.700 2.993 ( -1.788 1.788 -6.793) 7.248 3.014 ( -3.129 3.129 -8.551) 9.628 3.330 ( -3.041 3.041 -18.556) 19.048 3.977 ( 3.157 -3.157 4.970) 6.681 3.998 ( 1.307 -1.307 3.824) 4.247 4.583 ( 3.967 -3.967 7.024) 8.990 ======================= Grid point 29 (21/72) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 0.304 -0.304 4.660) 4.680 0.991 ( -0.203 0.203 3.439) 3.451 1.202 ( -2.110 2.110 0.443) 3.016 1.863 ( -8.195 8.195 5.161) 12.686 1.921 ( -9.175 9.175 4.090) 13.605 2.798 ( -3.125 3.125 19.147) 19.650 2.925 ( -1.103 1.103 -15.413) 15.491 2.954 ( -2.367 2.367 -8.720) 9.341 3.264 ( -8.037 8.037 -15.565) 19.273 3.949 ( 4.438 -4.438 5.272) 8.196 3.994 ( 2.397 -2.397 3.001) 4.527 4.503 ( 7.804 -7.804 2.568) 11.331 ======================= Grid point 30 (22/72) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 0.446 -0.446 3.019) 3.085 1.001 ( 0.695 -0.695 0.153) 0.995 1.248 ( -2.390 2.390 -1.035) 3.535 2.113 ( -8.955 8.955 4.668) 13.497 2.143 ( -7.700 7.700 1.038) 10.939 2.752 ( -1.748 1.748 -19.002) 19.162 2.909 ( -2.617 2.617 -8.861) 9.603 3.067 ( -4.304 4.304 13.304) 14.630 3.315 ( -9.912 9.912 -11.763) 18.300 3.894 ( 5.130 -5.130 3.659) 8.126 3.960 ( 3.046 -3.046 1.951) 4.729 4.315 ( 10.024 -10.024 0.543) 14.186 ======================= Grid point 31 (23/72) ======================= q-point: ( 0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 0.666 -0.666 -1.259) 1.573 1.008 ( 0.445 -0.445 2.622) 2.697 1.282 ( -2.090 2.090 -2.072) 3.609 2.266 ( -4.411 4.411 -4.062) 7.444 2.337 ( -6.600 6.600 2.962) 9.793 2.599 ( -3.668 3.668 -18.515) 19.228 2.887 ( -3.612 3.612 -6.596) 8.343 3.276 ( -3.307 3.307 7.960) 9.232 3.449 ( -11.309 11.309 -5.694) 16.976 3.790 ( 5.613 -5.613 -1.263) 8.038 3.909 ( 3.029 -3.029 1.224) 4.455 4.111 ( 9.402 -9.402 3.379) 13.719 ======================= Grid point 32 (24/72) ======================= q-point: (-0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 0.325 -0.325 -1.567) 1.634 1.027 ( 0.488 -0.488 2.739) 2.824 1.287 ( -0.931 0.931 -3.406) 3.652 2.235 ( 0.025 -0.025 -9.843) 9.843 2.437 ( -0.957 0.957 -0.645) 1.499 2.524 ( -6.794 6.794 -15.512) 18.246 2.949 ( -6.509 6.509 -1.994) 9.418 3.358 ( 3.112 -3.112 3.944) 5.910 3.614 ( 1.469 -1.469 -0.461) 2.128 3.719 ( -10.791 10.791 -3.338) 15.622 3.857 ( 2.591 -2.591 0.793) 3.749 3.987 ( 6.786 -6.786 6.181) 11.415 ======================= Grid point 33 (25/72) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 0.238 -0.238 -1.411) 1.451 1.043 ( 0.999 -0.999 2.795) 3.132 1.251 ( 0.004 -0.004 -4.406) 4.406 2.078 ( 3.188 -3.188 -10.456) 11.386 2.383 ( 3.782 -3.782 -2.109) 5.749 2.547 ( -9.052 9.052 -12.425) 17.839 3.113 ( -8.211 8.211 0.889) 11.646 3.191 ( 12.417 -12.417 0.220) 17.562 3.617 ( -2.759 2.759 -0.345) 3.917 3.808 ( 2.537 -2.537 0.230) 3.595 3.880 ( 2.239 -2.239 2.930) 4.314 4.030 ( -8.688 8.688 4.115) 12.957 ======================= Grid point 34 (26/72) ======================= q-point: (-0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 0.890 -0.890 -0.974) 1.592 1.031 ( 2.774 -2.774 1.630) 4.249 1.202 ( 0.247 -0.247 -3.315) 3.333 1.886 ( 5.157 -5.157 -6.691) 9.897 2.243 ( 6.898 -6.898 -1.356) 9.849 2.647 ( -9.701 9.701 -7.357) 15.568 2.866 ( 16.008 -16.008 -0.953) 22.658 3.314 ( -8.309 8.309 1.744) 11.879 3.688 ( -2.695 2.695 1.482) 4.089 3.740 ( 3.644 -3.644 -0.686) 5.199 3.837 ( 2.734 -2.734 1.123) 4.026 4.265 ( -7.477 7.477 2.782) 10.933 ======================= Grid point 35 (27/72) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 2.570 -2.570 0.000) 3.634 0.946 ( 5.473 -5.473 0.000) 7.740 1.168 ( 1.487 -1.487 0.000) 2.103 1.719 ( 6.218 -6.218 0.000) 8.793 2.052 ( 9.513 -9.513 0.000) 13.454 2.473 ( 18.525 -18.525 0.000) 26.198 2.809 ( -8.491 8.491 0.000) 12.008 3.508 ( -7.723 7.723 0.000) 10.923 3.626 ( 5.932 -5.932 0.000) 8.390 3.761 ( -2.373 2.373 0.000) 3.355 3.788 ( 1.687 -1.687 0.000) 2.385 4.396 ( -2.714 2.714 0.000) 3.839 ======================= Grid point 40 (28/72) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 0.000 -0.000 6.279) 6.279 0.976 ( 0.000 -0.000 6.279) 6.279 1.150 ( 0.000 -0.000 2.712) 2.712 1.659 ( 0.000 -0.000 5.014) 5.014 1.659 ( 0.000 -0.000 5.014) 5.014 2.735 ( 0.000 -0.000 20.307) 20.307 2.893 ( -0.000 0.000 -7.996) 7.996 2.893 ( -0.000 0.000 -7.996) 7.996 3.062 ( -0.000 0.000 -22.707) 22.707 4.051 ( 0.000 -0.000 3.126) 3.126 4.051 ( 0.000 -0.000 3.126) 3.126 4.697 ( 0.000 -0.000 4.399) 4.399 ======================= Grid point 41 (29/72) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 0.626 -0.626 3.269) 3.387 1.024 ( 0.202 -0.202 2.081) 2.101 1.173 ( -0.615 0.615 -0.012) 0.869 1.769 ( -4.962 4.962 4.832) 8.521 1.789 ( -6.344 6.344 4.250) 9.928 2.741 ( 1.444 -1.444 -18.186) 18.300 2.812 ( -1.355 1.355 -9.422) 9.615 2.911 ( -5.866 5.866 -13.017) 15.436 2.942 ( -2.335 2.335 10.474) 10.983 4.059 ( 1.957 -1.957 2.358) 3.636 4.065 ( 1.355 -1.355 2.092) 2.837 4.674 ( 4.845 -4.845 1.520) 7.018 ======================= Grid point 42 (30/72) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 0.826 -0.826 -1.130) 1.625 1.035 ( 0.481 -0.481 2.233) 2.334 1.186 ( -1.647 1.647 -1.740) 2.907 1.975 ( -8.100 8.100 5.066) 12.525 1.992 ( -7.474 7.474 2.641) 10.895 2.507 ( -0.580 0.580 -20.677) 20.693 2.748 ( -2.581 2.581 -9.540) 10.214 2.934 ( -9.838 9.838 -13.623) 19.472 3.108 ( -3.341 3.341 7.281) 8.679 4.017 ( 3.663 -3.663 1.159) 5.309 4.040 ( 2.458 -2.458 1.128) 3.655 4.536 ( 8.311 -8.311 1.079) 11.803 ======================= Grid point 43 (31/72) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 0.778 -0.778 -2.029) 2.309 1.052 ( 0.369 -0.369 2.585) 2.638 1.209 ( -2.268 2.268 -2.259) 3.923 2.135 ( -4.180 4.180 -1.630) 6.132 2.212 ( -7.936 7.936 4.152) 11.967 2.325 ( -2.604 2.604 -17.911) 18.286 2.723 ( -3.976 3.976 -7.597) 9.452 3.064 ( -14.273 14.273 -10.346) 22.682 3.253 ( -4.394 4.394 3.499) 7.132 3.914 ( 5.986 -5.986 -0.661) 8.492 3.987 ( 2.993 -2.993 0.594) 4.274 4.360 ( 9.065 -9.065 3.252) 13.226 ======================= Grid point 44 (32/72) ======================= q-point: (-0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 0.473 -0.473 -1.591) 1.726 1.075 ( 0.476 -0.476 3.346) 3.413 1.224 ( -1.406 1.406 -2.993) 3.593 2.133 ( -0.689 0.689 -7.158) 7.224 2.236 ( -4.580 4.580 -12.402) 13.991 2.383 ( -4.079 4.079 1.150) 5.883 2.773 ( -6.440 6.440 -3.430) 9.732 3.321 ( -13.054 13.054 -2.777) 18.668 3.393 ( -7.960 7.960 0.258) 11.260 3.740 ( 8.294 -8.294 -1.446) 11.819 3.926 ( 2.906 -2.906 0.416) 4.130 4.215 ( 7.974 -7.974 4.324) 12.078 ======================= Grid point 46 (33/72) ======================= q-point: (-0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 0.252 -0.252 -0.827) 0.901 1.102 ( 0.858 -0.858 3.929) 4.112 1.200 ( -0.190 0.190 -4.220) 4.228 2.046 ( 1.808 -1.808 -5.307) 5.891 2.253 ( -7.115 7.115 -7.340) 12.455 2.417 ( 0.669 -0.669 -0.727) 1.193 2.926 ( -8.577 8.577 -0.366) 12.136 3.434 ( 4.921 -4.921 3.269) 7.689 3.536 ( -0.057 0.057 -4.480) 4.481 3.709 ( -13.711 13.711 0.714) 19.404 3.869 ( 2.622 -2.622 0.256) 3.717 4.095 ( 6.308 -6.308 2.748) 9.334 ======================= Grid point 47 (34/72) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 0.297 -0.297 0.000) 0.420 1.099 ( 2.117 -2.117 0.000) 2.994 1.174 ( -0.535 0.535 0.000) 0.756 1.950 ( 3.846 -3.846 0.000) 5.440 2.357 ( 4.061 -4.061 0.000) 5.743 2.394 ( -9.096 9.096 0.000) 12.863 3.124 ( -9.126 9.126 0.000) 12.906 3.194 ( 13.715 -13.715 0.000) 19.395 3.606 ( -4.450 4.450 0.000) 6.293 3.811 ( 2.878 -2.878 0.000) 4.070 3.917 ( 0.987 -0.987 0.000) 1.396 4.079 ( -8.087 8.087 0.000) 11.437 ======================= Grid point 54 (35/72) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -0.000 0.000 -0.848) 0.848 1.035 ( -0.000 0.000 -0.848) 0.848 1.163 ( -0.000 0.000 -1.644) 1.644 1.765 ( 0.000 -0.000 4.979) 4.979 1.765 ( 0.000 -0.000 4.979) 4.979 2.520 ( -0.000 0.000 -25.243) 25.243 2.686 ( -0.000 0.000 -10.411) 10.411 2.686 ( -0.000 0.000 -10.411) 10.411 3.031 ( 0.000 -0.000 6.204) 6.204 4.098 ( 0.000 -0.000 1.097) 1.097 4.098 ( 0.000 -0.000 1.097) 1.097 4.737 ( 0.000 -0.000 0.173) 0.173 ======================= Grid point 55 (36/72) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 0.411 -0.411 -3.068) 3.123 1.027 ( -1.235 1.235 -2.067) 2.705 1.138 ( -0.590 0.590 -3.185) 3.292 1.883 ( -5.073 5.073 5.573) 9.084 1.888 ( -5.261 5.261 5.132) 9.039 2.256 ( -0.835 0.835 -21.975) 22.006 2.588 ( -1.783 1.783 -10.294) 10.599 2.616 ( -4.577 4.577 -12.517) 14.091 3.091 ( -2.248 2.248 1.087) 3.360 4.086 ( 1.817 -1.817 0.342) 2.592 4.091 ( 1.343 -1.343 0.356) 1.932 4.687 ( 4.431 -4.431 0.426) 6.281 ======================= Grid point 56 (37/72) ======================= q-point: ( 0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 0.330 -0.330 -2.810) 2.849 1.051 ( -1.973 1.973 -0.398) 2.818 1.134 ( -2.091 2.091 -2.682) 3.992 2.024 ( -3.420 3.420 -7.064) 8.561 2.089 ( -7.451 7.451 5.047) 11.684 2.123 ( -2.771 2.771 -4.010) 5.607 2.547 ( -3.898 3.898 -8.104) 9.802 2.632 ( -11.446 11.446 -13.238) 20.911 3.169 ( -4.458 4.458 -0.416) 6.318 4.024 ( 3.987 -3.987 -0.045) 5.639 4.051 ( 2.349 -2.349 0.067) 3.322 4.568 ( 6.996 -6.996 1.627) 10.027 ======================= Grid point 57 (38/72) ======================= q-point: ( 0.58 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 0.217 -0.217 -1.285) 1.321 1.096 ( -1.507 1.507 1.346) 2.521 1.161 ( -1.956 1.956 -1.685) 3.239 1.988 ( -3.739 3.739 -7.930) 9.531 2.131 ( 1.278 -1.278 -1.114) 2.123 2.288 ( -6.038 6.038 2.257) 8.832 2.592 ( -6.244 6.244 -3.616) 9.542 2.880 ( -18.942 18.942 -5.041) 27.258 3.275 ( -5.249 5.249 -0.236) 7.427 3.905 ( 6.686 -6.686 -0.086) 9.456 3.993 ( 2.825 -2.825 0.058) 3.995 4.424 ( 7.649 -7.649 1.760) 10.959 ======================= Grid point 58 (39/72) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 0.277 -0.277 0.000) 0.391 1.141 ( -1.161 1.161 0.000) 1.642 1.164 ( 0.384 -0.384 0.000) 0.543 2.024 ( -2.284 2.284 0.000) 3.230 2.102 ( -1.465 1.465 0.000) 2.072 2.393 ( -2.594 2.594 0.000) 3.669 2.736 ( -8.020 8.020 0.000) 11.342 3.284 ( -18.391 18.391 0.000) 26.008 3.390 ( -5.150 5.150 0.000) 7.283 3.730 ( 8.678 -8.678 0.000) 12.272 3.930 ( 2.800 -2.800 0.000) 3.960 4.266 ( 7.468 -7.468 0.000) 10.561 ======================= Grid point 67 (40/72) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( -0.000 0.000 -3.989) 3.989 0.968 ( -0.000 0.000 -3.989) 3.989 1.080 ( -0.000 0.000 -5.119) 5.119 1.889 ( 0.000 -0.000 5.981) 5.981 1.889 ( 0.000 -0.000 5.981) 5.981 2.007 ( -0.000 0.000 -19.014) 19.014 2.453 ( -0.000 0.000 -9.828) 9.828 2.453 ( -0.000 0.000 -9.828) 9.828 3.052 ( -0.000 0.000 -2.396) 2.396 4.107 ( -0.000 0.000 -0.083) 0.083 4.107 ( -0.000 0.000 -0.083) 0.083 4.740 ( 0.000 -0.000 0.320) 0.320 ======================= Grid point 68 (41/72) ======================= q-point: ( 0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( -0.194 0.194 -2.417) 2.433 0.971 ( -3.205 3.205 -1.889) 4.910 1.052 ( -2.022 2.022 -3.234) 4.316 1.855 ( -1.696 1.696 -9.647) 9.940 2.006 ( -4.677 4.677 4.533) 8.018 2.050 ( -7.632 7.632 6.680) 12.694 2.350 ( -0.427 0.427 -10.331) 10.348 2.387 ( -2.612 2.612 -6.491) 7.468 3.064 ( -3.369 3.369 -1.662) 5.046 4.086 ( 1.757 -1.757 -0.093) 2.487 4.091 ( 1.272 -1.272 -0.117) 1.803 4.701 ( 3.800 -3.800 0.504) 5.398 ======================= Grid point 69 (42/72) ======================= q-point: (-0.42 -0.58 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( -0.219 0.219 0.000) 0.309 1.042 ( -3.428 3.428 0.000) 4.848 1.095 ( -2.989 2.989 0.000) 4.227 1.860 ( -3.351 3.351 0.000) 4.740 2.163 ( -6.539 6.539 0.000) 9.247 2.199 ( 3.801 -3.801 0.000) 5.375 2.426 ( -17.698 17.698 0.000) 25.029 2.437 ( -5.133 5.133 0.000) 7.260 3.155 ( -5.162 5.162 0.000) 7.300 4.023 ( 4.000 -4.000 0.000) 5.657 4.050 ( 2.266 -2.266 0.000) 3.204 4.589 ( 6.342 -6.342 0.000) 8.969 ======================= Grid point 83 (43/72) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 0.000 -0.000 0.000) 0.000 0.914 ( 0.000 -0.000 0.000) 0.000 1.005 ( 0.000 -0.000 0.000) 0.000 1.776 ( 0.000 -0.000 0.000) 0.000 1.981 ( -0.000 0.000 -0.000) 0.000 1.981 ( -0.000 0.000 -0.000) 0.000 2.316 ( 0.000 -0.000 0.000) 0.000 2.316 ( 0.000 -0.000 0.000) 0.000 3.012 ( 0.000 -0.000 0.000) 0.000 4.104 ( 0.000 -0.000 0.000) 0.000 4.104 ( 0.000 -0.000 0.000) 0.000 4.746 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 180 (44/72) ======================= q-point: ( 0.25 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 0.000 2.584 7.903) 8.315 0.824 ( 0.000 4.899 10.075) 11.203 1.106 ( 0.000 4.026 4.805) 6.269 1.586 ( 0.000 5.058 6.818) 8.490 1.726 ( 0.000 16.225 6.425) 17.451 2.217 ( 0.000 5.231 28.074) 28.557 2.967 ( -0.000 -5.491 -6.182) 8.269 3.267 ( 0.000 17.777 -6.964) 19.092 3.531 ( -0.000 2.137 -15.368) 15.516 3.895 ( -0.000 -6.283 4.015) 7.456 3.906 ( 0.000 -5.445 7.759) 9.479 4.470 ( 0.000 -3.811 7.153) 8.105 ======================= Grid point 181 (45/72) ======================= q-point: ( 0.33 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( -0.959 0.245 4.423) 4.533 0.961 ( 0.128 3.186 5.608) 6.451 1.183 ( -2.526 1.591 1.371) 3.285 1.760 ( -7.479 5.701 5.676) 10.984 1.984 ( -1.897 15.813 4.952) 16.678 2.588 ( -1.671 7.778 23.318) 24.638 2.851 ( -7.883 -8.411 -9.275) 14.796 3.298 ( 7.416 10.865 -13.118) 18.578 3.449 ( -6.214 9.909 -13.245) 17.670 3.843 ( 2.387 -8.171 5.228) 9.989 3.939 ( 1.058 -4.264 7.420) 8.623 4.439 ( 3.373 -7.953 2.273) 8.933 ======================= Grid point 182 (46/72) ======================= q-point: ( 0.42 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( -1.262 -0.893 2.249) 2.729 1.015 ( 1.894 1.479 2.055) 3.162 1.239 ( -3.714 1.102 -0.056) 3.875 1.986 ( -11.723 4.883 4.336) 13.419 2.211 ( -2.567 11.918 3.276) 12.624 2.749 ( -11.855 -8.942 -11.142) 18.565 2.931 ( -2.064 9.301 16.860) 19.366 3.147 ( 3.855 4.798 -15.328) 16.518 3.512 ( -2.411 14.087 -10.172) 17.542 3.781 ( 0.989 -8.955 4.096) 9.897 3.951 ( 3.942 -2.491 6.579) 8.064 4.278 ( 5.571 -11.734 -1.819) 13.116 ======================= Grid point 183 (47/72) ======================= q-point: ( 0.50 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -1.274 -1.034 0.986) 1.914 1.015 ( 2.289 0.728 0.692) 2.500 1.286 ( -3.481 0.951 -0.985) 3.740 2.200 ( -11.840 2.747 1.632) 12.264 2.370 ( -2.450 7.230 0.680) 7.665 2.673 ( -12.655 -6.111 -11.801) 18.351 2.991 ( -0.051 2.115 -13.039) 13.209 3.216 ( -0.558 8.385 11.605) 14.328 3.583 ( -0.871 11.202 -5.926) 12.703 3.721 ( -1.383 -6.365 1.019) 6.592 3.937 ( 6.135 -0.522 2.305) 6.575 4.052 ( 5.326 -13.020 0.227) 14.069 ======================= Grid point 184 (48/72) ======================= q-point: (-0.42 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( -0.449 0.000 -0.449) 0.634 1.008 ( 1.470 -0.000 1.470) 2.079 1.307 ( -2.290 0.000 -2.290) 3.238 2.302 ( -5.605 -0.000 -5.605) 7.926 2.429 ( -1.642 -0.000 -1.642) 2.323 2.641 ( -12.025 0.000 -12.025) 17.005 2.923 ( -6.639 0.000 -6.639) 9.388 3.350 ( 5.390 -0.000 5.390) 7.623 3.615 ( 0.330 0.000 0.330) 0.467 3.731 ( -6.033 0.000 -6.033) 8.532 3.833 ( 1.315 0.000 1.315) 1.860 3.976 ( 7.239 -0.000 7.239) 10.238 ======================= Grid point 194 (49/72) ======================= q-point: ( 0.33 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 0.000 -1.543 5.140) 5.366 0.998 ( 0.000 1.830 5.293) 5.601 1.168 ( 0.000 1.001 1.069) 1.464 1.717 ( 0.000 4.775 4.985) 6.902 1.850 ( 0.000 14.829 4.745) 15.570 2.767 ( 0.000 3.242 19.917) 20.179 2.789 ( -0.000 -7.471 -10.179) 12.627 3.083 ( 0.000 15.496 -9.266) 18.055 3.126 ( -0.000 3.847 -20.289) 20.650 3.980 ( -0.000 -6.314 3.264) 7.108 4.041 ( 0.000 -1.011 4.149) 4.270 4.595 ( -0.000 -8.761 3.412) 9.402 ======================= Grid point 195 (50/72) ======================= q-point: ( 0.42 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( -0.362 -2.185 2.702) 3.493 1.046 ( 1.964 1.407 2.002) 3.137 1.190 ( -2.332 0.663 -0.635) 2.506 1.869 ( -7.343 5.217 4.214) 9.945 2.073 ( -1.549 14.451 3.270) 14.897 2.609 ( -5.853 -7.561 -12.809) 15.984 2.931 ( 1.996 4.606 -17.078) 17.800 3.008 ( -1.630 5.805 11.511) 12.995 3.180 ( -2.618 16.826 -10.445) 19.977 3.927 ( 0.166 -8.715 2.604) 9.098 4.056 ( 2.848 -0.489 2.647) 3.919 4.473 ( 3.817 -12.716 1.065) 13.319 ======================= Grid point 196 (51/72) ======================= q-point: ( 0.50 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( -0.365 -1.897 0.579) 2.016 1.047 ( 2.651 0.903 1.482) 3.169 1.222 ( -3.137 1.375 -1.364) 3.687 2.061 ( -10.445 3.445 2.241) 11.224 2.254 ( -1.872 9.893 0.882) 10.107 2.472 ( -7.266 -3.381 -13.769) 15.931 2.795 ( -3.287 2.067 -14.127) 14.651 3.211 ( -3.757 9.967 3.923) 11.351 3.293 ( -1.569 15.875 -6.217) 17.121 3.842 ( 0.324 -10.148 1.476) 10.260 4.016 ( 4.883 -1.688 -0.570) 5.198 4.290 ( 5.981 -12.545 3.447) 14.319 ======================= Grid point 197 (52/72) ======================= q-point: ( 0.58 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 0.285 -0.514 -0.821) 1.010 1.050 ( 1.863 0.084 2.652) 3.242 1.248 ( -2.365 1.024 -2.289) 3.447 2.176 ( -5.802 0.780 -4.085) 7.138 2.339 ( -6.247 1.970 -6.743) 9.401 2.408 ( -3.779 3.655 -7.291) 8.989 2.753 ( -9.243 -0.045 -7.543) 11.930 3.405 ( 0.992 8.223 5.101) 9.727 3.425 ( -9.363 14.118 -7.094) 18.366 3.721 ( 2.259 -9.294 -1.387) 9.664 3.909 ( 3.335 -5.467 -0.483) 6.422 4.173 ( 7.677 -5.323 6.376) 11.310 ======================= Grid point 198 (53/72) ======================= q-point: (-0.33 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 0.943 0.793 -0.978) 1.573 1.064 ( 1.191 -0.606 3.355) 3.611 1.239 ( -1.014 -0.083 -3.612) 3.753 2.120 ( 0.398 -1.695 -8.563) 8.738 2.343 ( -7.899 3.646 -9.281) 12.721 2.415 ( -1.643 -0.502 -3.408) 3.816 2.832 ( -14.654 -0.519 -2.039) 14.805 3.421 ( 7.016 -6.239 1.154) 9.460 3.592 ( -11.888 -4.498 -1.266) 12.773 3.624 ( 1.416 5.870 -2.762) 6.640 3.896 ( -1.916 6.172 2.772) 7.032 4.117 ( 9.566 0.648 4.876) 10.757 ======================= Grid point 199 (54/72) ======================= q-point: (-0.25 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 1.665 1.432 -0.618) 2.282 1.078 ( 1.500 -1.362 3.037) 3.651 1.199 ( -0.381 -0.216 -3.782) 3.807 1.979 ( 3.178 -4.217 -6.158) 8.112 2.327 ( 1.304 -7.497 -0.989) 7.674 2.431 ( -9.306 8.183 -7.035) 14.250 2.998 ( -17.561 -1.018 0.337) 17.594 3.203 ( 12.238 -11.332 -0.457) 16.686 3.570 ( -10.085 -16.237 -0.218) 19.115 3.699 ( 1.813 10.746 -0.537) 10.911 4.044 ( 2.813 0.432 2.725) 3.940 4.138 ( 1.137 16.681 2.140) 16.856 ======================= Grid point 200 (55/72) ======================= q-point: (-0.17 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 2.782 1.152 -0.000) 3.011 1.048 ( 3.426 -2.423 -0.000) 4.196 1.180 ( -0.211 -0.074 0.000) 0.224 1.842 ( 4.670 -5.742 0.000) 7.401 2.181 ( 3.553 -12.361 0.000) 12.862 2.600 ( -10.174 9.192 0.000) 13.711 2.910 ( 17.883 -10.215 -0.000) 20.595 3.192 ( -18.318 -1.347 0.000) 18.368 3.483 ( -9.955 -18.534 0.000) 21.038 3.789 ( 2.728 10.058 -0.000) 10.422 4.000 ( 8.361 2.891 -0.000) 8.846 4.343 ( -1.851 12.983 -0.000) 13.114 ======================= Grid point 207 (56/72) ======================= q-point: ( 0.42 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -0.000 -1.619 0.223) 1.634 1.053 ( 0.000 1.512 -0.236) 1.530 1.163 ( -0.000 0.181 -1.320) 1.332 1.818 ( 0.000 4.323 4.425) 6.186 1.947 ( 0.000 13.622 4.413) 14.319 2.480 ( -0.000 -3.582 -18.476) 18.820 2.704 ( -0.000 1.740 -15.656) 15.752 2.847 ( 0.000 13.385 -11.197) 17.451 3.075 ( 0.000 4.495 6.914) 8.247 4.032 ( -0.000 -5.930 1.405) 6.094 4.094 ( 0.000 -0.399 0.887) 0.973 4.631 ( -0.000 -9.253 0.687) 9.278 ======================= Grid point 208 (57/72) ======================= q-point: ( 0.50 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 0.545 -1.078 -1.272) 1.754 1.065 ( 0.565 2.082 0.025) 2.157 1.162 ( -1.513 1.406 -1.717) 2.686 1.952 ( -6.979 3.635 3.144) 8.474 2.145 ( -0.498 11.455 3.629) 12.026 2.279 ( -1.524 0.568 -15.740) 15.823 2.577 ( -5.768 -0.279 -12.976) 14.203 2.895 ( -2.307 17.290 -12.454) 21.433 3.202 ( -0.784 8.058 2.822) 8.574 3.964 ( 0.430 -8.168 0.892) 8.228 4.071 ( 2.623 -1.601 -0.414) 3.101 4.509 ( 3.639 -10.778 2.217) 11.589 ======================= Grid point 209 (58/72) ======================= q-point: ( 0.58 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 1.058 -0.094 -1.311) 1.687 1.089 ( 0.724 1.419 1.883) 2.466 1.184 ( -1.917 2.005 -1.824) 3.320 2.065 ( -5.777 1.795 -3.841) 7.165 2.168 ( -1.253 1.353 -7.508) 7.731 2.282 ( -2.858 6.668 -0.710) 7.289 2.561 ( -11.350 -0.455 -6.463) 13.070 3.037 ( -8.531 19.866 -9.102) 23.458 3.334 ( -0.412 10.249 1.193) 10.326 3.857 ( 2.149 -9.941 0.253) 10.174 3.997 ( 3.577 -4.056 -0.403) 5.423 4.382 ( 5.865 -8.056 3.674) 10.621 ======================= Grid point 210 (59/72) ======================= q-point: (-0.33 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 1.262 0.684 -0.626) 1.566 1.119 ( 0.772 0.383 3.230) 3.343 1.191 ( -0.612 0.625 -2.787) 2.921 2.061 ( -0.549 0.858 -4.374) 4.491 2.132 ( -3.256 2.820 -5.916) 7.318 2.370 ( -4.563 1.293 -0.416) 4.761 2.653 ( -14.063 -0.405 -1.886) 14.194 3.300 ( -14.391 13.878 -3.222) 20.250 3.463 ( 0.347 11.052 0.755) 11.083 3.700 ( 5.035 -10.511 -0.238) 11.657 3.917 ( 2.099 -3.573 0.479) 4.172 4.277 ( 7.850 -3.873 2.524) 9.110 ======================= Grid point 211 (60/72) ======================= q-point: (-0.25 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 1.417 1.227 -0.000) 1.874 1.139 ( 1.458 -1.703 0.000) 2.242 1.162 ( -0.322 0.675 -0.000) 0.748 2.011 ( 1.800 -2.614 0.000) 3.174 2.212 ( -6.910 6.898 0.000) 9.763 2.387 ( -1.087 -3.210 0.000) 3.389 2.813 ( -16.854 -0.592 0.000) 16.864 3.426 ( 2.515 -9.991 0.000) 10.303 3.586 ( 1.161 11.557 -0.000) 11.615 3.592 ( -8.863 -6.778 0.000) 11.158 3.929 ( -1.991 8.311 -0.000) 8.546 4.174 ( 9.762 0.541 -0.000) 9.777 ======================= Grid point 220 (61/72) ======================= q-point: ( 0.50 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -0.000 0.416 -2.594) 2.628 1.012 ( 0.000 3.544 -2.544) 4.362 1.109 ( -0.000 2.220 -3.423) 4.080 1.910 ( 0.000 1.943 2.023) 2.806 2.068 ( -0.000 4.829 -13.730) 14.555 2.072 ( 0.000 12.668 7.410) 14.676 2.425 ( -0.000 -2.237 -10.159) 10.402 2.575 ( -0.000 11.628 -12.963) 17.414 3.123 ( 0.000 6.470 -1.015) 6.549 4.047 ( -0.000 -5.323 0.206) 5.327 4.097 ( -0.000 -0.997 -0.212) 1.020 4.650 ( -0.000 -7.638 1.038) 7.708 ======================= Grid point 221 (62/72) ======================= q-point: ( 0.58 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 1.487 1.005 -1.263) 2.195 1.056 ( -1.872 4.239 -0.416) 4.653 1.120 ( -1.200 3.402 -1.555) 3.929 1.920 ( -2.277 4.007 -6.133) 7.671 2.105 ( -4.822 4.378 2.401) 6.941 2.219 ( 3.963 1.865 0.481) 4.407 2.385 ( -10.148 0.929 -2.194) 10.424 2.624 ( -4.254 21.028 -10.298) 23.797 3.215 ( -0.935 9.969 -0.418) 10.021 3.974 ( 0.797 -7.585 0.174) 7.629 4.063 ( 2.340 -2.343 -0.178) 3.316 4.553 ( 3.271 -8.401 1.295) 9.108 ======================= Grid point 222 (63/72) ======================= q-point: (-0.33 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 1.482 0.928 -0.000) 1.748 1.115 ( -1.093 3.029 -0.000) 3.220 1.157 ( -0.778 1.896 -0.000) 2.049 1.962 ( -2.166 5.545 -0.000) 5.953 2.125 ( 2.916 -2.997 0.000) 4.182 2.269 ( -7.996 3.647 0.000) 8.789 2.500 ( -11.529 0.118 0.000) 11.530 2.921 ( -11.550 22.394 -0.000) 25.197 3.340 ( -0.408 11.232 -0.000) 11.239 3.860 ( 2.733 -9.776 0.000) 10.151 3.994 ( 3.201 -3.924 0.000) 5.064 4.426 ( 5.685 -6.839 0.000) 8.893 ======================= Grid point 235 (64/72) ======================= q-point: (-0.42 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 0.000 1.688 0.000) 1.688 0.978 ( 0.000 5.089 0.000) 5.089 1.056 ( 0.000 4.036 0.000) 4.036 1.822 ( 0.000 3.939 0.000) 3.939 2.032 ( 0.000 4.289 0.000) 4.289 2.256 ( 0.000 22.167 -0.000) 22.167 2.287 ( -0.000 -2.564 0.000) 2.564 2.324 ( 0.000 0.373 0.000) 0.373 3.102 ( 0.000 7.899 0.000) 7.899 4.048 ( -0.000 -5.023 0.000) 5.023 4.094 ( -0.000 -1.095 0.000) 1.095 4.664 ( -0.000 -6.834 0.000) 6.834 ======================= Grid point 362 (65/72) ======================= q-point: ( 0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( -0.000 -2.131 1.350) 2.523 1.095 ( 0.000 2.120 0.935) 2.317 1.168 ( -0.000 0.100 -0.579) 0.588 1.927 ( 0.000 4.801 3.084) 5.707 2.237 ( 0.000 10.572 1.847) 10.732 2.366 ( -0.000 -6.458 -10.643) 12.449 2.761 ( -0.000 3.085 -19.385) 19.629 3.164 ( 0.000 12.433 -0.802) 12.459 3.288 ( 0.000 15.458 -2.301) 15.628 3.844 ( -0.000 -10.658 1.993) 10.843 4.074 ( -0.000 -1.991 -1.001) 2.229 4.359 ( -0.000 -13.867 3.593) 14.325 ======================= Grid point 363 (66/72) ======================= q-point: ( 0.58 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 0.063 -1.317 0.651) 1.470 1.107 ( 2.921 1.424 1.408) 3.542 1.189 ( -2.820 0.760 -0.583) 2.979 2.027 ( -5.123 2.837 1.134) 5.965 2.225 ( -3.296 -3.636 -7.462) 8.931 2.340 ( -2.004 4.195 -1.222) 4.807 2.607 ( -3.201 2.700 -16.168) 16.701 3.271 ( -3.247 13.708 -9.192) 16.821 3.442 ( 0.908 12.258 2.352) 12.515 3.738 ( 0.057 -11.657 1.395) 11.740 3.980 ( 2.079 -7.183 -2.126) 7.774 4.293 ( 2.823 -5.970 6.882) 9.538 ======================= Grid point 364 (67/72) ======================= q-point: (-0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 0.292 0.000 0.292) 0.413 1.106 ( 2.505 0.000 2.505) 3.543 1.208 ( -1.723 0.000 -1.723) 2.436 2.091 ( -2.814 0.000 -2.814) 3.979 2.180 ( -6.223 -0.000 -6.223) 8.801 2.360 ( -2.810 0.000 -2.810) 3.973 2.550 ( -9.250 0.000 -9.250) 13.082 3.320 ( -8.471 0.000 -8.471) 11.980 3.558 ( 3.347 -0.000 3.347) 4.733 3.641 ( -0.443 0.000 -0.443) 0.627 3.903 ( 1.637 0.000 1.637) 2.315 4.287 ( 5.393 -0.000 5.393) 7.627 ======================= Grid point 376 (68/72) ======================= q-point: ( 0.58 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( -0.000 -0.525 -0.537) 0.751 1.100 ( -0.000 3.850 -0.127) 3.852 1.156 ( -0.000 1.583 -0.647) 1.710 1.971 ( -0.000 3.320 0.046) 3.320 2.161 ( -0.000 1.413 -5.968) 6.133 2.279 ( -0.000 5.025 2.187) 5.480 2.387 ( 0.000 0.305 -13.262) 13.266 2.950 ( 0.000 19.098 -11.179) 22.129 3.333 ( -0.000 11.881 1.096) 11.931 3.875 ( -0.000 -10.015 0.871) 10.053 4.043 ( 0.000 -4.655 -0.800) 4.723 4.450 ( 0.000 -8.541 3.540) 9.245 ======================= Grid point 377 (69/72) ======================= q-point: ( 0.67 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 0.878 0.192 -0.041) 0.900 1.138 ( 0.781 2.472 1.074) 2.806 1.174 ( -0.745 1.095 -0.636) 1.469 2.022 ( -1.954 4.810 -1.375) 5.370 2.123 ( 1.450 -2.936 -1.070) 3.445 2.271 ( -2.040 3.503 -5.156) 6.558 2.372 ( -9.883 -1.709 -3.332) 10.569 3.077 ( -4.963 14.645 -5.494) 16.410 3.479 ( 0.553 13.002 0.595) 13.027 3.759 ( 0.887 -11.521 0.491) 11.565 3.969 ( 1.712 -5.209 0.225) 5.488 4.400 ( 2.930 -3.884 2.544) 5.491 ======================= Grid point 378 (70/72) ======================= q-point: (-0.25 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 1.018 0.791 -0.000) 1.289 1.163 ( 0.654 -1.435 0.000) 1.577 1.164 ( 0.363 1.042 -0.000) 1.103 2.043 ( 1.507 -2.324 0.000) 2.770 2.103 ( -2.734 4.407 -0.000) 5.186 2.320 ( -4.272 0.643 0.000) 4.320 2.452 ( -14.288 -3.792 0.000) 14.782 3.223 ( -10.205 -0.100 0.000) 10.206 3.611 ( 2.145 -12.315 0.000) 12.501 3.617 ( 1.213 12.768 -0.000) 12.826 3.927 ( 1.240 1.696 -0.000) 2.101 4.348 ( 5.538 0.315 -0.000) 5.547 ======================= Grid point 389 (71/72) ======================= q-point: (-0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 0.000 0.560 0.000) 0.560 1.099 ( 0.000 4.924 0.000) 4.924 1.145 ( 0.000 3.107 0.000) 3.107 1.938 ( 0.000 6.166 0.000) 6.166 2.148 ( 0.000 5.596 -0.000) 5.596 2.205 ( -0.000 -4.825 0.000) 4.825 2.316 ( -0.000 -1.369 0.000) 1.369 2.799 ( 0.000 23.118 0.000) 23.118 3.339 ( 0.000 12.756 0.000) 12.756 3.884 ( -0.000 -9.633 0.000) 9.633 4.037 ( -0.000 -4.547 0.000) 4.547 4.491 ( -0.000 -7.051 0.000) 7.051 ======================= Grid point 543 (72/72) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 0.000 -0.000 0.000) 0.000 1.170 ( -0.000 -1.123 0.000) 1.123 1.170 ( 0.000 1.123 0.000) 1.123 2.077 ( -0.000 -0.000 0.000) 0.000 2.082 ( 0.000 0.000 -0.000) 0.000 2.257 ( -0.000 -3.927 0.000) 3.927 2.257 ( 0.000 3.927 0.000) 3.927 3.105 ( 0.000 -0.000 0.000) 0.000 3.631 ( -0.000 -12.827 0.000) 12.827 3.631 ( 0.000 12.827 0.000) 12.827 3.947 ( 0.000 -0.000 0.000) 0.000 4.410 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/20736 10.0 139.341 139.341 139.341 -0.000 -0.000 0.000 3/20736 20.0 17.282 17.282 17.282 -0.000 -0.000 0.000 3/20736 30.0 6.697 6.697 6.697 -0.000 -0.000 0.000 3/20736 40.0 4.304 4.304 4.304 -0.000 -0.000 0.000 3/20736 50.0 3.354 3.354 3.354 -0.000 -0.000 0.000 3/20736 60.0 2.820 2.820 2.820 -0.000 -0.000 0.000 3/20736 70.0 2.458 2.458 2.458 -0.000 -0.000 0.000 3/20736 80.0 2.185 2.185 2.185 -0.000 -0.000 0.000 3/20736 90.0 1.970 1.970 1.970 -0.000 -0.000 0.000 3/20736 100.0 1.793 1.793 1.793 -0.000 -0.000 0.000 3/20736 110.0 1.645 1.645 1.645 -0.000 -0.000 0.000 3/20736 120.0 1.519 1.519 1.519 -0.000 -0.000 0.000 3/20736 130.0 1.411 1.411 1.411 -0.000 -0.000 0.000 3/20736 140.0 1.317 1.317 1.317 -0.000 -0.000 0.000 3/20736 150.0 1.235 1.235 1.235 -0.000 -0.000 0.000 3/20736 160.0 1.162 1.162 1.162 -0.000 -0.000 0.000 3/20736 170.0 1.097 1.097 1.097 -0.000 -0.000 0.000 3/20736 180.0 1.038 1.038 1.038 -0.000 -0.000 0.000 3/20736 190.0 0.986 0.986 0.986 -0.000 -0.000 0.000 3/20736 200.0 0.938 0.938 0.938 -0.000 -0.000 0.000 3/20736 210.0 0.895 0.895 0.895 -0.000 -0.000 0.000 3/20736 220.0 0.856 0.856 0.856 -0.000 -0.000 0.000 3/20736 230.0 0.820 0.820 0.820 -0.000 -0.000 0.000 3/20736 240.0 0.786 0.786 0.786 -0.000 -0.000 0.000 3/20736 250.0 0.756 0.756 0.756 -0.000 -0.000 0.000 3/20736 260.0 0.727 0.727 0.727 -0.000 -0.000 0.000 3/20736 270.0 0.701 0.701 0.701 -0.000 -0.000 0.000 3/20736 280.0 0.676 0.676 0.676 -0.000 -0.000 0.000 3/20736 290.0 0.653 0.653 0.653 -0.000 -0.000 0.000 3/20736 300.0 0.632 0.632 0.632 -0.000 -0.000 0.000 3/20736 310.0 0.612 0.612 0.612 -0.000 -0.000 0.000 3/20736 320.0 0.593 0.593 0.593 -0.000 -0.000 0.000 3/20736 330.0 0.575 0.575 0.575 -0.000 -0.000 0.000 3/20736 340.0 0.559 0.559 0.559 -0.000 -0.000 0.000 3/20736 350.0 0.543 0.543 0.543 -0.000 -0.000 0.000 3/20736 360.0 0.528 0.528 0.528 -0.000 -0.000 0.000 3/20736 370.0 0.514 0.514 0.514 -0.000 -0.000 0.000 3/20736 380.0 0.501 0.501 0.501 -0.000 -0.000 0.000 3/20736 390.0 0.488 0.488 0.488 -0.000 -0.000 0.000 3/20736 400.0 0.476 0.476 0.476 -0.000 -0.000 0.000 3/20736 410.0 0.464 0.464 0.464 -0.000 -0.000 0.000 3/20736 420.0 0.453 0.453 0.453 -0.000 -0.000 0.000 3/20736 430.0 0.443 0.443 0.443 -0.000 -0.000 0.000 3/20736 440.0 0.433 0.433 0.433 -0.000 -0.000 0.000 3/20736 450.0 0.423 0.423 0.423 -0.000 -0.000 0.000 3/20736 460.0 0.414 0.414 0.414 -0.000 -0.000 0.000 3/20736 470.0 0.406 0.406 0.406 -0.000 -0.000 0.000 3/20736 480.0 0.397 0.397 0.397 -0.000 -0.000 0.000 3/20736 490.0 0.389 0.389 0.389 -0.000 -0.000 0.000 3/20736 500.0 0.381 0.381 0.381 -0.000 -0.000 0.000 3/20736 510.0 0.374 0.374 0.374 -0.000 -0.000 0.000 3/20736 520.0 0.367 0.367 0.367 -0.000 -0.000 0.000 3/20736 530.0 0.360 0.360 0.360 -0.000 -0.000 0.000 3/20736 540.0 0.353 0.353 0.353 -0.000 -0.000 0.000 3/20736 550.0 0.347 0.347 0.347 -0.000 -0.000 0.000 3/20736 560.0 0.341 0.341 0.341 -0.000 -0.000 0.000 3/20736 570.0 0.335 0.335 0.335 -0.000 -0.000 0.000 3/20736 580.0 0.329 0.329 0.329 -0.000 -0.000 0.000 3/20736 590.0 0.323 0.323 0.323 -0.000 -0.000 0.000 3/20736 600.0 0.318 0.318 0.318 -0.000 -0.000 0.000 3/20736 610.0 0.313 0.313 0.313 -0.000 -0.000 0.000 3/20736 620.0 0.308 0.308 0.308 -0.000 -0.000 0.000 3/20736 630.0 0.303 0.303 0.303 -0.000 -0.000 0.000 3/20736 640.0 0.298 0.298 0.298 -0.000 -0.000 0.000 3/20736 650.0 0.294 0.294 0.294 -0.000 -0.000 0.000 3/20736 660.0 0.289 0.289 0.289 -0.000 -0.000 0.000 3/20736 670.0 0.285 0.285 0.285 -0.000 -0.000 0.000 3/20736 680.0 0.281 0.281 0.281 -0.000 -0.000 0.000 3/20736 690.0 0.277 0.277 0.277 -0.000 -0.000 0.000 3/20736 700.0 0.273 0.273 0.273 -0.000 -0.000 0.000 3/20736 710.0 0.269 0.269 0.269 -0.000 -0.000 0.000 3/20736 720.0 0.265 0.265 0.265 -0.000 -0.000 0.000 3/20736 730.0 0.262 0.262 0.262 -0.000 -0.000 0.000 3/20736 740.0 0.258 0.258 0.258 -0.000 -0.000 0.000 3/20736 750.0 0.255 0.255 0.255 -0.000 -0.000 0.000 3/20736 760.0 0.251 0.251 0.251 -0.000 -0.000 0.000 3/20736 770.0 0.248 0.248 0.248 -0.000 -0.000 0.000 3/20736 780.0 0.245 0.245 0.245 -0.000 -0.000 0.000 3/20736 790.0 0.242 0.242 0.242 -0.000 -0.000 0.000 3/20736 800.0 0.239 0.239 0.239 -0.000 -0.000 0.000 3/20736 810.0 0.236 0.236 0.236 -0.000 -0.000 0.000 3/20736 820.0 0.233 0.233 0.233 -0.000 -0.000 0.000 3/20736 830.0 0.230 0.230 0.230 -0.000 -0.000 0.000 3/20736 840.0 0.227 0.227 0.227 -0.000 -0.000 0.000 3/20736 850.0 0.225 0.225 0.225 -0.000 -0.000 0.000 3/20736 860.0 0.222 0.222 0.222 -0.000 -0.000 0.000 3/20736 870.0 0.220 0.220 0.220 -0.000 -0.000 0.000 3/20736 880.0 0.217 0.217 0.217 -0.000 -0.000 0.000 3/20736 890.0 0.215 0.215 0.215 -0.000 -0.000 0.000 3/20736 900.0 0.212 0.212 0.212 -0.000 -0.000 0.000 3/20736 910.0 0.210 0.210 0.210 -0.000 -0.000 0.000 3/20736 920.0 0.208 0.208 0.208 -0.000 -0.000 0.000 3/20736 930.0 0.206 0.206 0.206 -0.000 -0.000 0.000 3/20736 940.0 0.203 0.203 0.203 -0.000 -0.000 0.000 3/20736 950.0 0.201 0.201 0.201 -0.000 -0.000 0.000 3/20736 960.0 0.199 0.199 0.199 -0.000 -0.000 0.000 3/20736 970.0 0.197 0.197 0.197 -0.000 -0.000 0.000 3/20736 980.0 0.195 0.195 0.195 -0.000 -0.000 0.000 3/20736 990.0 0.193 0.193 0.193 -0.000 -0.000 0.000 3/20736 1000.0 0.191 0.191 0.191 -0.000 -0.000 0.000 3/20736 Thermal conductivity related properties were written into "kappa-m121212.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:24:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|