----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:39:18]------------------------- 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 3.849167405000001 3.849167405000001 b 3.849167405000001 0.000000000000000 3.849167405000001 c 3.849167405000001 3.849167405000001 0.000000000000000 Atomic positions (fractional): *1 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 2 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 *3 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 *4 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.698334810000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.698334810000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.698334810000001 Atomic positions (fractional): *1 Na 0.25000000000000 0.75000000000000 0.75000000000000 22.990 > 1 2 Na 0.25000000000000 0.25000000000000 0.75000000000000 22.990 > 2 3 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 > 1 4 Na 0.25000000000000 0.75000000000000 0.25000000000000 22.990 > 2 5 Na 0.75000000000000 0.75000000000000 0.25000000000000 22.990 > 1 6 Na 0.75000000000000 0.25000000000000 0.25000000000000 22.990 > 2 7 Na 0.75000000000000 0.25000000000000 0.75000000000000 22.990 > 1 8 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 > 2 *9 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 3 10 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 3 11 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 3 12 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 3 *13 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 4 14 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 4 15 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 4 16 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.396669620000003 0.000000000000000 0.000000000000000 b 0.000000000000000 15.396669620000003 0.000000000000000 c 0.000000000000000 0.000000000000000 15.396669620000003 Atomic positions (fractional): *1 Na 0.12500000000000 0.37500000000000 0.37500000000000 22.990 > 1 2 Na 0.62500000000000 0.37500000000000 0.37500000000000 22.990 > 1 3 Na 0.12500000000000 0.87500000000000 0.37500000000000 22.990 > 1 4 Na 0.62500000000000 0.87500000000000 0.37500000000000 22.990 > 1 5 Na 0.12500000000000 0.37500000000000 0.87500000000000 22.990 > 1 6 Na 0.62500000000000 0.37500000000000 0.87500000000000 22.990 > 1 7 Na 0.12500000000000 0.87500000000000 0.87500000000000 22.990 > 1 8 Na 0.62500000000000 0.87500000000000 0.87500000000000 22.990 > 1 9 Na 0.12500000000000 0.12500000000000 0.37500000000000 22.990 > 2 10 Na 0.62500000000000 0.12500000000000 0.37500000000000 22.990 > 2 11 Na 0.12500000000000 0.62500000000000 0.37500000000000 22.990 > 2 12 Na 0.62500000000000 0.62500000000000 0.37500000000000 22.990 > 2 13 Na 0.12500000000000 0.12500000000000 0.87500000000000 22.990 > 2 14 Na 0.62500000000000 0.12500000000000 0.87500000000000 22.990 > 2 15 Na 0.12500000000000 0.62500000000000 0.87500000000000 22.990 > 2 16 Na 0.62500000000000 0.62500000000000 0.87500000000000 22.990 > 2 17 Na 0.12500000000000 0.12500000000000 0.12500000000000 22.990 > 1 18 Na 0.62500000000000 0.12500000000000 0.12500000000000 22.990 > 1 19 Na 0.12500000000000 0.62500000000000 0.12500000000000 22.990 > 1 20 Na 0.62500000000000 0.62500000000000 0.12500000000000 22.990 > 1 21 Na 0.12500000000000 0.12500000000000 0.62500000000000 22.990 > 1 22 Na 0.62500000000000 0.12500000000000 0.62500000000000 22.990 > 1 23 Na 0.12500000000000 0.62500000000000 0.62500000000000 22.990 > 1 24 Na 0.62500000000000 0.62500000000000 0.62500000000000 22.990 > 1 25 Na 0.12500000000000 0.37500000000000 0.12500000000000 22.990 > 2 26 Na 0.62500000000000 0.37500000000000 0.12500000000000 22.990 > 2 27 Na 0.12500000000000 0.87500000000000 0.12500000000000 22.990 > 2 28 Na 0.62500000000000 0.87500000000000 0.12500000000000 22.990 > 2 29 Na 0.12500000000000 0.37500000000000 0.62500000000000 22.990 > 2 30 Na 0.62500000000000 0.37500000000000 0.62500000000000 22.990 > 2 31 Na 0.12500000000000 0.87500000000000 0.62500000000000 22.990 > 2 32 Na 0.62500000000000 0.87500000000000 0.62500000000000 22.990 > 2 33 Na 0.37500000000000 0.37500000000000 0.12500000000000 22.990 > 1 34 Na 0.87500000000000 0.37500000000000 0.12500000000000 22.990 > 1 35 Na 0.37500000000000 0.87500000000000 0.12500000000000 22.990 > 1 36 Na 0.87500000000000 0.87500000000000 0.12500000000000 22.990 > 1 37 Na 0.37500000000000 0.37500000000000 0.62500000000000 22.990 > 1 38 Na 0.87500000000000 0.37500000000000 0.62500000000000 22.990 > 1 39 Na 0.37500000000000 0.87500000000000 0.62500000000000 22.990 > 1 40 Na 0.87500000000000 0.87500000000000 0.62500000000000 22.990 > 1 41 Na 0.37500000000000 0.12500000000000 0.12500000000000 22.990 > 2 42 Na 0.87500000000000 0.12500000000000 0.12500000000000 22.990 > 2 43 Na 0.37500000000000 0.62500000000000 0.12500000000000 22.990 > 2 44 Na 0.87500000000000 0.62500000000000 0.12500000000000 22.990 > 2 45 Na 0.37500000000000 0.12500000000000 0.62500000000000 22.990 > 2 46 Na 0.87500000000000 0.12500000000000 0.62500000000000 22.990 > 2 47 Na 0.37500000000000 0.62500000000000 0.62500000000000 22.990 > 2 48 Na 0.87500000000000 0.62500000000000 0.62500000000000 22.990 > 2 49 Na 0.37500000000000 0.12500000000000 0.37500000000000 22.990 > 1 50 Na 0.87500000000000 0.12500000000000 0.37500000000000 22.990 > 1 51 Na 0.37500000000000 0.62500000000000 0.37500000000000 22.990 > 1 52 Na 0.87500000000000 0.62500000000000 0.37500000000000 22.990 > 1 53 Na 0.37500000000000 0.12500000000000 0.87500000000000 22.990 > 1 54 Na 0.87500000000000 0.12500000000000 0.87500000000000 22.990 > 1 55 Na 0.37500000000000 0.62500000000000 0.87500000000000 22.990 > 1 56 Na 0.87500000000000 0.62500000000000 0.87500000000000 22.990 > 1 57 Na 0.37500000000000 0.37500000000000 0.37500000000000 22.990 > 2 58 Na 0.87500000000000 0.37500000000000 0.37500000000000 22.990 > 2 59 Na 0.37500000000000 0.87500000000000 0.37500000000000 22.990 > 2 60 Na 0.87500000000000 0.87500000000000 0.37500000000000 22.990 > 2 61 Na 0.37500000000000 0.37500000000000 0.87500000000000 22.990 > 2 62 Na 0.87500000000000 0.37500000000000 0.87500000000000 22.990 > 2 63 Na 0.37500000000000 0.87500000000000 0.87500000000000 22.990 > 2 64 Na 0.87500000000000 0.87500000000000 0.87500000000000 22.990 > 2 *65 K 0.25000000000000 0.00000000000000 0.00000000000000 39.098 > 3 66 K 0.75000000000000 0.00000000000000 0.00000000000000 39.098 > 3 67 K 0.25000000000000 0.50000000000000 0.00000000000000 39.098 > 3 68 K 0.75000000000000 0.50000000000000 0.00000000000000 39.098 > 3 69 K 0.25000000000000 0.00000000000000 0.50000000000000 39.098 > 3 70 K 0.75000000000000 0.00000000000000 0.50000000000000 39.098 > 3 71 K 0.25000000000000 0.50000000000000 0.50000000000000 39.098 > 3 72 K 0.75000000000000 0.50000000000000 0.50000000000000 39.098 > 3 73 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 3 74 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 3 75 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 3 76 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 3 77 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 3 78 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 3 79 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 3 80 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 3 81 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 3 82 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 3 83 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 3 84 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 3 85 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 3 86 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 3 87 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 3 88 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 3 89 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 3 90 K 0.50000000000000 0.25000000000000 0.00000000000000 39.098 > 3 91 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 3 92 K 0.50000000000000 0.75000000000000 0.00000000000000 39.098 > 3 93 K 0.00000000000000 0.25000000000000 0.50000000000000 39.098 > 3 94 K 0.50000000000000 0.25000000000000 0.50000000000000 39.098 > 3 95 K 0.00000000000000 0.75000000000000 0.50000000000000 39.098 > 3 96 K 0.50000000000000 0.75000000000000 0.50000000000000 39.098 > 3 *97 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 4 98 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 4 99 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 4 100 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 4 101 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 4 102 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 4 103 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 4 104 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 4 105 Sb 0.00000000000000 0.25000000000000 0.25000000000000 121.760 > 4 106 Sb 0.50000000000000 0.25000000000000 0.25000000000000 121.760 > 4 107 Sb 0.00000000000000 0.75000000000000 0.25000000000000 121.760 > 4 108 Sb 0.50000000000000 0.75000000000000 0.25000000000000 121.760 > 4 109 Sb 0.00000000000000 0.25000000000000 0.75000000000000 121.760 > 4 110 Sb 0.50000000000000 0.25000000000000 0.75000000000000 121.760 > 4 111 Sb 0.00000000000000 0.75000000000000 0.75000000000000 121.760 > 4 112 Sb 0.50000000000000 0.75000000000000 0.75000000000000 121.760 > 4 113 Sb 0.25000000000000 0.00000000000000 0.25000000000000 121.760 > 4 114 Sb 0.75000000000000 0.00000000000000 0.25000000000000 121.760 > 4 115 Sb 0.25000000000000 0.50000000000000 0.25000000000000 121.760 > 4 116 Sb 0.75000000000000 0.50000000000000 0.25000000000000 121.760 > 4 117 Sb 0.25000000000000 0.00000000000000 0.75000000000000 121.760 > 4 118 Sb 0.75000000000000 0.00000000000000 0.75000000000000 121.760 > 4 119 Sb 0.25000000000000 0.50000000000000 0.75000000000000 121.760 > 4 120 Sb 0.75000000000000 0.50000000000000 0.75000000000000 121.760 > 4 121 Sb 0.25000000000000 0.25000000000000 0.00000000000000 121.760 > 4 122 Sb 0.75000000000000 0.25000000000000 0.00000000000000 121.760 > 4 123 Sb 0.25000000000000 0.75000000000000 0.00000000000000 121.760 > 4 124 Sb 0.75000000000000 0.75000000000000 0.00000000000000 121.760 > 4 125 Sb 0.25000000000000 0.25000000000000 0.50000000000000 121.760 > 4 126 Sb 0.75000000000000 0.25000000000000 0.50000000000000 121.760 > 4 127 Sb 0.25000000000000 0.75000000000000 0.50000000000000 121.760 > 4 128 Sb 0.75000000000000 0.75000000000000 0.50000000000000 121.760 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.9842515 0.0000000 0.0000000 0.0000000 9.9842515 0.0000000 0.0000000 0.0000000 9.9842515 -------------------------- Born effective charges -------------------------- 1 Na 1.0425975 0.0000000 0.0000000 0.0000000 1.0425975 0.0000000 0.0000000 0.0000000 1.0425975 2 Na 1.0425975 0.0000000 0.0000000 0.0000000 1.0425975 0.0000000 0.0000000 0.0000000 1.0425975 3 K 0.9937647 0.0000000 0.0000000 0.0000000 0.9937647 0.0000000 0.0000000 0.0000000 0.9937647 4 Sb -3.0789597 0.0000000 0.0000000 0.0000000 -3.0789597 0.0000000 0.0000000 0.0000000 -3.0789597 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 3072/3072 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 89 Number of blocks in projector: 89 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 59 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 30 Use standard eigh solver. Tree of FC basis block matrices: - (89, 86), data: False |-- (30, 30), data: True |-- (59, 56), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.032 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.036 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 3072/3072 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 89 Number of blocks in projector: 89 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 59 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 30 Use standard eigh solver. Tree of FC basis block matrices: - (89, 86), data: False |-- (30, 30), data: True |-- (59, 56), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 01:39:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:39:24]------------------------- 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 3.849167405000001 3.849167405000001 b 3.849167405000001 0.000000000000000 3.849167405000001 c 3.849167405000001 3.849167405000001 0.000000000000000 Atomic positions (fractional): 1 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 2 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 3 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 4 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.396669620000003 0.000000000000000 0.000000000000000 b 0.000000000000000 15.396669620000003 0.000000000000000 c 0.000000000000000 0.000000000000000 15.396669620000003 Atomic positions (fractional): 1 Na 0.12500000000000 0.37500000000000 0.37500000000000 22.990 > 1 2 Na 0.62500000000000 0.37500000000000 0.37500000000000 22.990 > 1 3 Na 0.12500000000000 0.87500000000000 0.37500000000000 22.990 > 1 4 Na 0.62500000000000 0.87500000000000 0.37500000000000 22.990 > 1 5 Na 0.12500000000000 0.37500000000000 0.87500000000000 22.990 > 1 6 Na 0.62500000000000 0.37500000000000 0.87500000000000 22.990 > 1 7 Na 0.12500000000000 0.87500000000000 0.87500000000000 22.990 > 1 8 Na 0.62500000000000 0.87500000000000 0.87500000000000 22.990 > 1 9 Na 0.12500000000000 0.12500000000000 0.37500000000000 22.990 > 9 10 Na 0.62500000000000 0.12500000000000 0.37500000000000 22.990 > 9 11 Na 0.12500000000000 0.62500000000000 0.37500000000000 22.990 > 9 12 Na 0.62500000000000 0.62500000000000 0.37500000000000 22.990 > 9 13 Na 0.12500000000000 0.12500000000000 0.87500000000000 22.990 > 9 14 Na 0.62500000000000 0.12500000000000 0.87500000000000 22.990 > 9 15 Na 0.12500000000000 0.62500000000000 0.87500000000000 22.990 > 9 16 Na 0.62500000000000 0.62500000000000 0.87500000000000 22.990 > 9 17 Na 0.12500000000000 0.12500000000000 0.12500000000000 22.990 > 1 18 Na 0.62500000000000 0.12500000000000 0.12500000000000 22.990 > 1 19 Na 0.12500000000000 0.62500000000000 0.12500000000000 22.990 > 1 20 Na 0.62500000000000 0.62500000000000 0.12500000000000 22.990 > 1 21 Na 0.12500000000000 0.12500000000000 0.62500000000000 22.990 > 1 22 Na 0.62500000000000 0.12500000000000 0.62500000000000 22.990 > 1 23 Na 0.12500000000000 0.62500000000000 0.62500000000000 22.990 > 1 24 Na 0.62500000000000 0.62500000000000 0.62500000000000 22.990 > 1 25 Na 0.12500000000000 0.37500000000000 0.12500000000000 22.990 > 9 26 Na 0.62500000000000 0.37500000000000 0.12500000000000 22.990 > 9 27 Na 0.12500000000000 0.87500000000000 0.12500000000000 22.990 > 9 28 Na 0.62500000000000 0.87500000000000 0.12500000000000 22.990 > 9 29 Na 0.12500000000000 0.37500000000000 0.62500000000000 22.990 > 9 30 Na 0.62500000000000 0.37500000000000 0.62500000000000 22.990 > 9 31 Na 0.12500000000000 0.87500000000000 0.62500000000000 22.990 > 9 32 Na 0.62500000000000 0.87500000000000 0.62500000000000 22.990 > 9 33 Na 0.37500000000000 0.37500000000000 0.12500000000000 22.990 > 1 34 Na 0.87500000000000 0.37500000000000 0.12500000000000 22.990 > 1 35 Na 0.37500000000000 0.87500000000000 0.12500000000000 22.990 > 1 36 Na 0.87500000000000 0.87500000000000 0.12500000000000 22.990 > 1 37 Na 0.37500000000000 0.37500000000000 0.62500000000000 22.990 > 1 38 Na 0.87500000000000 0.37500000000000 0.62500000000000 22.990 > 1 39 Na 0.37500000000000 0.87500000000000 0.62500000000000 22.990 > 1 40 Na 0.87500000000000 0.87500000000000 0.62500000000000 22.990 > 1 41 Na 0.37500000000000 0.12500000000000 0.12500000000000 22.990 > 9 42 Na 0.87500000000000 0.12500000000000 0.12500000000000 22.990 > 9 43 Na 0.37500000000000 0.62500000000000 0.12500000000000 22.990 > 9 44 Na 0.87500000000000 0.62500000000000 0.12500000000000 22.990 > 9 45 Na 0.37500000000000 0.12500000000000 0.62500000000000 22.990 > 9 46 Na 0.87500000000000 0.12500000000000 0.62500000000000 22.990 > 9 47 Na 0.37500000000000 0.62500000000000 0.62500000000000 22.990 > 9 48 Na 0.87500000000000 0.62500000000000 0.62500000000000 22.990 > 9 49 Na 0.37500000000000 0.12500000000000 0.37500000000000 22.990 > 1 50 Na 0.87500000000000 0.12500000000000 0.37500000000000 22.990 > 1 51 Na 0.37500000000000 0.62500000000000 0.37500000000000 22.990 > 1 52 Na 0.87500000000000 0.62500000000000 0.37500000000000 22.990 > 1 53 Na 0.37500000000000 0.12500000000000 0.87500000000000 22.990 > 1 54 Na 0.87500000000000 0.12500000000000 0.87500000000000 22.990 > 1 55 Na 0.37500000000000 0.62500000000000 0.87500000000000 22.990 > 1 56 Na 0.87500000000000 0.62500000000000 0.87500000000000 22.990 > 1 57 Na 0.37500000000000 0.37500000000000 0.37500000000000 22.990 > 9 58 Na 0.87500000000000 0.37500000000000 0.37500000000000 22.990 > 9 59 Na 0.37500000000000 0.87500000000000 0.37500000000000 22.990 > 9 60 Na 0.87500000000000 0.87500000000000 0.37500000000000 22.990 > 9 61 Na 0.37500000000000 0.37500000000000 0.87500000000000 22.990 > 9 62 Na 0.87500000000000 0.37500000000000 0.87500000000000 22.990 > 9 63 Na 0.37500000000000 0.87500000000000 0.87500000000000 22.990 > 9 64 Na 0.87500000000000 0.87500000000000 0.87500000000000 22.990 > 9 65 K 0.25000000000000 0.00000000000000 0.00000000000000 39.098 > 65 66 K 0.75000000000000 0.00000000000000 0.00000000000000 39.098 > 65 67 K 0.25000000000000 0.50000000000000 0.00000000000000 39.098 > 65 68 K 0.75000000000000 0.50000000000000 0.00000000000000 39.098 > 65 69 K 0.25000000000000 0.00000000000000 0.50000000000000 39.098 > 65 70 K 0.75000000000000 0.00000000000000 0.50000000000000 39.098 > 65 71 K 0.25000000000000 0.50000000000000 0.50000000000000 39.098 > 65 72 K 0.75000000000000 0.50000000000000 0.50000000000000 39.098 > 65 73 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 65 74 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 65 75 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 65 76 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 65 77 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 65 78 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 65 79 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 65 80 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 65 81 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 65 82 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 65 83 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 65 84 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 65 85 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 65 86 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 65 87 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 65 88 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 65 89 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 65 90 K 0.50000000000000 0.25000000000000 0.00000000000000 39.098 > 65 91 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 65 92 K 0.50000000000000 0.75000000000000 0.00000000000000 39.098 > 65 93 K 0.00000000000000 0.25000000000000 0.50000000000000 39.098 > 65 94 K 0.50000000000000 0.25000000000000 0.50000000000000 39.098 > 65 95 K 0.00000000000000 0.75000000000000 0.50000000000000 39.098 > 65 96 K 0.50000000000000 0.75000000000000 0.50000000000000 39.098 > 65 97 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 97 98 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 97 99 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 97 100 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 97 101 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 97 102 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 97 103 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 97 104 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 97 105 Sb 0.00000000000000 0.25000000000000 0.25000000000000 121.760 > 97 106 Sb 0.50000000000000 0.25000000000000 0.25000000000000 121.760 > 97 107 Sb 0.00000000000000 0.75000000000000 0.25000000000000 121.760 > 97 108 Sb 0.50000000000000 0.75000000000000 0.25000000000000 121.760 > 97 109 Sb 0.00000000000000 0.25000000000000 0.75000000000000 121.760 > 97 110 Sb 0.50000000000000 0.25000000000000 0.75000000000000 121.760 > 97 111 Sb 0.00000000000000 0.75000000000000 0.75000000000000 121.760 > 97 112 Sb 0.50000000000000 0.75000000000000 0.75000000000000 121.760 > 97 113 Sb 0.25000000000000 0.00000000000000 0.25000000000000 121.760 > 97 114 Sb 0.75000000000000 0.00000000000000 0.25000000000000 121.760 > 97 115 Sb 0.25000000000000 0.50000000000000 0.25000000000000 121.760 > 97 116 Sb 0.75000000000000 0.50000000000000 0.25000000000000 121.760 > 97 117 Sb 0.25000000000000 0.00000000000000 0.75000000000000 121.760 > 97 118 Sb 0.75000000000000 0.00000000000000 0.75000000000000 121.760 > 97 119 Sb 0.25000000000000 0.50000000000000 0.75000000000000 121.760 > 97 120 Sb 0.75000000000000 0.50000000000000 0.75000000000000 121.760 > 97 121 Sb 0.25000000000000 0.25000000000000 0.00000000000000 121.760 > 97 122 Sb 0.75000000000000 0.25000000000000 0.00000000000000 121.760 > 97 123 Sb 0.25000000000000 0.75000000000000 0.00000000000000 121.760 > 97 124 Sb 0.75000000000000 0.75000000000000 0.00000000000000 121.760 > 97 125 Sb 0.25000000000000 0.25000000000000 0.50000000000000 121.760 > 97 126 Sb 0.75000000000000 0.25000000000000 0.50000000000000 121.760 > 97 127 Sb 0.25000000000000 0.75000000000000 0.50000000000000 121.760 > 97 128 Sb 0.75000000000000 0.75000000000000 0.50000000000000 121.760 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.9842515 0.0000000 0.0000000 0.0000000 9.9842515 0.0000000 0.0000000 0.0000000 9.9842515 -------------------------- Born effective charges -------------------------- 1 Na 1.0425975 0.0000000 0.0000000 0.0000000 1.0425975 0.0000000 0.0000000 0.0000000 1.0425975 2 Na 1.0425975 0.0000000 0.0000000 0.0000000 1.0425975 0.0000000 0.0000000 0.0000000 1.0425975 3 K 0.9937647 0.0000000 0.0000000 0.0000000 0.9937647 0.0000000 0.0000000 0.0000000 0.9937647 4 Sb -3.0789597 0.0000000 0.0000000 0.0000000 -3.0789597 0.0000000 0.0000000 0.0000000 -3.0789597 ---------------------------------------------------------------------------- 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 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:39:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:39:27]------------------------- 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 3.849167405000001 3.849167405000001 b 3.849167405000001 0.000000000000000 3.849167405000001 c 3.849167405000001 3.849167405000001 0.000000000000000 Atomic positions (fractional): 1 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 2 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 3 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 4 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.396669620000003 0.000000000000000 0.000000000000000 b 0.000000000000000 15.396669620000003 0.000000000000000 c 0.000000000000000 0.000000000000000 15.396669620000003 Atomic positions (fractional): 1 Na 0.12500000000000 0.37500000000000 0.37500000000000 22.990 > 1 2 Na 0.62500000000000 0.37500000000000 0.37500000000000 22.990 > 1 3 Na 0.12500000000000 0.87500000000000 0.37500000000000 22.990 > 1 4 Na 0.62500000000000 0.87500000000000 0.37500000000000 22.990 > 1 5 Na 0.12500000000000 0.37500000000000 0.87500000000000 22.990 > 1 6 Na 0.62500000000000 0.37500000000000 0.87500000000000 22.990 > 1 7 Na 0.12500000000000 0.87500000000000 0.87500000000000 22.990 > 1 8 Na 0.62500000000000 0.87500000000000 0.87500000000000 22.990 > 1 9 Na 0.12500000000000 0.12500000000000 0.37500000000000 22.990 > 9 10 Na 0.62500000000000 0.12500000000000 0.37500000000000 22.990 > 9 11 Na 0.12500000000000 0.62500000000000 0.37500000000000 22.990 > 9 12 Na 0.62500000000000 0.62500000000000 0.37500000000000 22.990 > 9 13 Na 0.12500000000000 0.12500000000000 0.87500000000000 22.990 > 9 14 Na 0.62500000000000 0.12500000000000 0.87500000000000 22.990 > 9 15 Na 0.12500000000000 0.62500000000000 0.87500000000000 22.990 > 9 16 Na 0.62500000000000 0.62500000000000 0.87500000000000 22.990 > 9 17 Na 0.12500000000000 0.12500000000000 0.12500000000000 22.990 > 1 18 Na 0.62500000000000 0.12500000000000 0.12500000000000 22.990 > 1 19 Na 0.12500000000000 0.62500000000000 0.12500000000000 22.990 > 1 20 Na 0.62500000000000 0.62500000000000 0.12500000000000 22.990 > 1 21 Na 0.12500000000000 0.12500000000000 0.62500000000000 22.990 > 1 22 Na 0.62500000000000 0.12500000000000 0.62500000000000 22.990 > 1 23 Na 0.12500000000000 0.62500000000000 0.62500000000000 22.990 > 1 24 Na 0.62500000000000 0.62500000000000 0.62500000000000 22.990 > 1 25 Na 0.12500000000000 0.37500000000000 0.12500000000000 22.990 > 9 26 Na 0.62500000000000 0.37500000000000 0.12500000000000 22.990 > 9 27 Na 0.12500000000000 0.87500000000000 0.12500000000000 22.990 > 9 28 Na 0.62500000000000 0.87500000000000 0.12500000000000 22.990 > 9 29 Na 0.12500000000000 0.37500000000000 0.62500000000000 22.990 > 9 30 Na 0.62500000000000 0.37500000000000 0.62500000000000 22.990 > 9 31 Na 0.12500000000000 0.87500000000000 0.62500000000000 22.990 > 9 32 Na 0.62500000000000 0.87500000000000 0.62500000000000 22.990 > 9 33 Na 0.37500000000000 0.37500000000000 0.12500000000000 22.990 > 1 34 Na 0.87500000000000 0.37500000000000 0.12500000000000 22.990 > 1 35 Na 0.37500000000000 0.87500000000000 0.12500000000000 22.990 > 1 36 Na 0.87500000000000 0.87500000000000 0.12500000000000 22.990 > 1 37 Na 0.37500000000000 0.37500000000000 0.62500000000000 22.990 > 1 38 Na 0.87500000000000 0.37500000000000 0.62500000000000 22.990 > 1 39 Na 0.37500000000000 0.87500000000000 0.62500000000000 22.990 > 1 40 Na 0.87500000000000 0.87500000000000 0.62500000000000 22.990 > 1 41 Na 0.37500000000000 0.12500000000000 0.12500000000000 22.990 > 9 42 Na 0.87500000000000 0.12500000000000 0.12500000000000 22.990 > 9 43 Na 0.37500000000000 0.62500000000000 0.12500000000000 22.990 > 9 44 Na 0.87500000000000 0.62500000000000 0.12500000000000 22.990 > 9 45 Na 0.37500000000000 0.12500000000000 0.62500000000000 22.990 > 9 46 Na 0.87500000000000 0.12500000000000 0.62500000000000 22.990 > 9 47 Na 0.37500000000000 0.62500000000000 0.62500000000000 22.990 > 9 48 Na 0.87500000000000 0.62500000000000 0.62500000000000 22.990 > 9 49 Na 0.37500000000000 0.12500000000000 0.37500000000000 22.990 > 1 50 Na 0.87500000000000 0.12500000000000 0.37500000000000 22.990 > 1 51 Na 0.37500000000000 0.62500000000000 0.37500000000000 22.990 > 1 52 Na 0.87500000000000 0.62500000000000 0.37500000000000 22.990 > 1 53 Na 0.37500000000000 0.12500000000000 0.87500000000000 22.990 > 1 54 Na 0.87500000000000 0.12500000000000 0.87500000000000 22.990 > 1 55 Na 0.37500000000000 0.62500000000000 0.87500000000000 22.990 > 1 56 Na 0.87500000000000 0.62500000000000 0.87500000000000 22.990 > 1 57 Na 0.37500000000000 0.37500000000000 0.37500000000000 22.990 > 9 58 Na 0.87500000000000 0.37500000000000 0.37500000000000 22.990 > 9 59 Na 0.37500000000000 0.87500000000000 0.37500000000000 22.990 > 9 60 Na 0.87500000000000 0.87500000000000 0.37500000000000 22.990 > 9 61 Na 0.37500000000000 0.37500000000000 0.87500000000000 22.990 > 9 62 Na 0.87500000000000 0.37500000000000 0.87500000000000 22.990 > 9 63 Na 0.37500000000000 0.87500000000000 0.87500000000000 22.990 > 9 64 Na 0.87500000000000 0.87500000000000 0.87500000000000 22.990 > 9 65 K 0.25000000000000 0.00000000000000 0.00000000000000 39.098 > 65 66 K 0.75000000000000 0.00000000000000 0.00000000000000 39.098 > 65 67 K 0.25000000000000 0.50000000000000 0.00000000000000 39.098 > 65 68 K 0.75000000000000 0.50000000000000 0.00000000000000 39.098 > 65 69 K 0.25000000000000 0.00000000000000 0.50000000000000 39.098 > 65 70 K 0.75000000000000 0.00000000000000 0.50000000000000 39.098 > 65 71 K 0.25000000000000 0.50000000000000 0.50000000000000 39.098 > 65 72 K 0.75000000000000 0.50000000000000 0.50000000000000 39.098 > 65 73 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 65 74 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 65 75 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 65 76 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 65 77 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 65 78 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 65 79 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 65 80 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 65 81 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 65 82 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 65 83 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 65 84 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 65 85 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 65 86 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 65 87 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 65 88 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 65 89 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 65 90 K 0.50000000000000 0.25000000000000 0.00000000000000 39.098 > 65 91 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 65 92 K 0.50000000000000 0.75000000000000 0.00000000000000 39.098 > 65 93 K 0.00000000000000 0.25000000000000 0.50000000000000 39.098 > 65 94 K 0.50000000000000 0.25000000000000 0.50000000000000 39.098 > 65 95 K 0.00000000000000 0.75000000000000 0.50000000000000 39.098 > 65 96 K 0.50000000000000 0.75000000000000 0.50000000000000 39.098 > 65 97 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 97 98 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 97 99 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 97 100 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 97 101 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 97 102 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 97 103 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 97 104 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 97 105 Sb 0.00000000000000 0.25000000000000 0.25000000000000 121.760 > 97 106 Sb 0.50000000000000 0.25000000000000 0.25000000000000 121.760 > 97 107 Sb 0.00000000000000 0.75000000000000 0.25000000000000 121.760 > 97 108 Sb 0.50000000000000 0.75000000000000 0.25000000000000 121.760 > 97 109 Sb 0.00000000000000 0.25000000000000 0.75000000000000 121.760 > 97 110 Sb 0.50000000000000 0.25000000000000 0.75000000000000 121.760 > 97 111 Sb 0.00000000000000 0.75000000000000 0.75000000000000 121.760 > 97 112 Sb 0.50000000000000 0.75000000000000 0.75000000000000 121.760 > 97 113 Sb 0.25000000000000 0.00000000000000 0.25000000000000 121.760 > 97 114 Sb 0.75000000000000 0.00000000000000 0.25000000000000 121.760 > 97 115 Sb 0.25000000000000 0.50000000000000 0.25000000000000 121.760 > 97 116 Sb 0.75000000000000 0.50000000000000 0.25000000000000 121.760 > 97 117 Sb 0.25000000000000 0.00000000000000 0.75000000000000 121.760 > 97 118 Sb 0.75000000000000 0.00000000000000 0.75000000000000 121.760 > 97 119 Sb 0.25000000000000 0.50000000000000 0.75000000000000 121.760 > 97 120 Sb 0.75000000000000 0.50000000000000 0.75000000000000 121.760 > 97 121 Sb 0.25000000000000 0.25000000000000 0.00000000000000 121.760 > 97 122 Sb 0.75000000000000 0.25000000000000 0.00000000000000 121.760 > 97 123 Sb 0.25000000000000 0.75000000000000 0.00000000000000 121.760 > 97 124 Sb 0.75000000000000 0.75000000000000 0.00000000000000 121.760 > 97 125 Sb 0.25000000000000 0.25000000000000 0.50000000000000 121.760 > 97 126 Sb 0.75000000000000 0.25000000000000 0.50000000000000 121.760 > 97 127 Sb 0.25000000000000 0.75000000000000 0.50000000000000 121.760 > 97 128 Sb 0.75000000000000 0.75000000000000 0.50000000000000 121.760 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.9842515 0.0000000 0.0000000 0.0000000 9.9842515 0.0000000 0.0000000 0.0000000 9.9842515 -------------------------- Born effective charges -------------------------- 1 Na 1.0425975 0.0000000 0.0000000 0.0000000 1.0425975 0.0000000 0.0000000 0.0000000 1.0425975 2 Na 1.0425975 0.0000000 0.0000000 0.0000000 1.0425975 0.0000000 0.0000000 0.0000000 1.0425975 3 K 0.9937647 0.0000000 0.0000000 0.0000000 0.9937647 0.0000000 0.0000000 0.0000000 0.9937647 4 Sb -3.0789597 0.0000000 0.0000000 0.0000000 -3.0789597 0.0000000 0.0000000 0.0000000 -3.0789597 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 11 11 11 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.86, Number of G-points: 307, Lambda: 0.28 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.624 ( 0.000 0.000 0.000) 0.000 2.624 ( 0.000 0.000 0.000) 0.000 2.624 ( 0.000 0.000 0.000) 0.000 4.379 ( 0.000 0.000 0.000) 0.000 4.379 ( 0.000 0.000 0.000) 0.000 4.379 ( 0.000 0.000 0.000) 0.000 4.443 ( 0.000 0.000 0.000) 0.000 4.443 ( 0.000 0.000 0.000) 0.000 4.443 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( -11.325 11.325 11.325) 19.616 0.417 ( -11.325 11.325 11.325) 19.616 0.769 ( -21.131 21.131 21.131) 36.600 2.605 ( 1.174 -1.174 -1.174) 2.033 2.605 ( 1.174 -1.174 -1.174) 2.033 3.304 ( 7.328 -7.328 -7.328) 12.693 4.315 ( 2.266 -2.266 -2.266) 3.924 4.315 ( 2.266 -2.266 -2.266) 3.924 4.508 ( -3.600 3.600 3.600) 6.236 4.514 ( -2.603 2.603 2.603) 4.508 4.514 ( -2.603 2.603 2.603) 4.508 4.682 ( 0.165 -0.165 -0.165) 0.286 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( -9.816 9.816 9.816) 17.002 0.792 ( -9.816 9.816 9.816) 17.002 1.479 ( -18.707 18.707 18.707) 32.402 2.535 ( 2.826 -2.826 -2.826) 4.895 2.535 ( 2.826 -2.826 -2.826) 4.895 2.961 ( 11.215 -11.215 -11.215) 19.424 4.239 ( 2.001 -2.001 -2.001) 3.466 4.239 ( 2.001 -2.001 -2.001) 3.466 4.574 ( 2.514 -2.514 -2.514) 4.355 4.605 ( -2.475 2.475 2.475) 4.287 4.605 ( -2.475 2.475 2.475) 4.287 4.755 ( -6.243 6.243 6.243) 10.813 ======================= Grid point 3 (4/56) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -8.574 8.574 8.574) 14.850 1.116 ( -8.574 8.574 8.574) 14.850 2.074 ( -14.541 14.541 14.541) 25.186 2.403 ( 4.607 -4.607 -4.607) 7.980 2.403 ( 4.607 -4.607 -4.607) 7.980 2.572 ( 9.855 -9.855 -9.855) 17.069 4.171 ( 1.858 -1.858 -1.858) 3.218 4.171 ( 1.858 -1.858 -1.858) 3.218 4.405 ( 6.321 -6.321 -6.321) 10.948 4.686 ( -2.116 2.116 2.116) 3.666 4.686 ( -2.116 2.116 2.116) 3.666 5.014 ( -7.448 7.448 7.448) 12.901 ======================= Grid point 4 (5/56) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( -8.079 8.079 8.079) 13.993 1.409 ( -8.079 8.079 8.079) 13.993 2.212 ( 6.080 -6.080 -6.080) 10.531 2.212 ( 6.080 -6.080 -6.080) 10.531 2.307 ( 4.000 -4.000 -4.000) 6.928 2.488 ( -7.669 7.669 7.669) 13.283 4.109 ( 1.572 -1.572 -1.572) 2.723 4.109 ( 1.572 -1.572 -1.572) 2.723 4.172 ( 6.077 -6.077 -6.077) 10.527 4.752 ( -1.519 1.519 1.519) 2.631 4.752 ( -1.519 1.519 1.519) 2.631 5.244 ( -5.197 5.197 5.197) 9.001 ======================= Grid point 5 (6/56) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( -7.306 7.306 7.306) 12.654 1.687 ( -7.306 7.306 7.306) 12.654 1.981 ( 6.660 -6.660 -6.660) 11.536 1.981 ( 6.660 -6.660 -6.660) 11.536 2.252 ( -0.133 0.133 0.133) 0.230 2.635 ( -1.199 1.199 1.199) 2.077 4.022 ( 2.085 -2.085 -2.085) 3.611 4.067 ( 0.655 -0.655 -0.655) 1.134 4.067 ( 0.655 -0.655 -0.655) 1.134 4.790 ( -0.566 0.566 0.566) 0.980 4.790 ( -0.566 0.566 0.566) 0.980 5.369 ( -1.779 1.779 1.779) 3.082 ======================= Grid point 12 (7/56) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 0.000 -0.000 23.075) 23.075 0.561 ( 0.000 -0.000 23.075) 23.075 0.786 ( 0.000 -0.000 32.004) 32.004 2.554 ( -0.000 0.000 -5.921) 5.921 2.554 ( -0.000 0.000 -5.921) 5.921 3.442 ( -0.000 0.000 -0.005) 0.005 4.206 ( -0.000 0.000 -8.140) 8.140 4.206 ( -0.000 0.000 -8.140) 8.140 4.376 ( -0.000 0.000 -5.560) 5.560 4.618 ( 0.000 -0.000 8.265) 8.265 4.618 ( 0.000 -0.000 8.265) 8.265 4.744 ( 0.000 -0.000 5.142) 5.142 ======================= Grid point 13 (8/56) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( -0.329 0.329 20.058) 20.063 0.872 ( -3.584 3.584 20.241) 20.866 1.349 ( -13.575 13.575 25.246) 31.716 2.463 ( 0.441 -0.441 -8.717) 8.739 2.500 ( -1.822 1.822 -8.868) 9.235 3.213 ( 14.720 -14.720 -1.649) 20.882 4.126 ( -1.088 1.088 -7.719) 7.871 4.223 ( -2.847 2.847 -7.018) 8.091 4.349 ( -6.849 6.849 -8.006) 12.566 4.706 ( 0.535 -0.535 7.738) 7.775 4.721 ( 1.579 -1.579 3.190) 3.894 4.771 ( 0.930 -0.930 11.971) 12.043 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( -3.217 3.217 14.827) 15.509 1.185 ( -3.992 3.992 17.350) 18.246 1.936 ( -13.400 13.400 18.677) 26.608 2.327 ( 1.243 -1.243 -10.772) 10.914 2.404 ( 0.203 -0.203 -10.717) 10.721 2.826 ( 15.193 -15.193 -1.101) 21.515 4.070 ( -1.575 1.575 -7.386) 7.715 4.151 ( -0.064 0.064 -7.890) 7.890 4.416 ( -3.102 3.102 -8.025) 9.145 4.655 ( 3.146 -3.146 2.603) 5.155 4.775 ( 0.894 -0.894 6.825) 6.941 4.977 ( -4.444 4.444 11.216) 12.857 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( -5.100 5.100 11.296) 13.402 1.472 ( -3.995 3.995 15.435) 16.437 2.151 ( 2.436 -2.436 -11.682) 12.179 2.259 ( 1.248 -1.248 -7.561) 7.765 2.391 ( -8.996 8.996 10.555) 16.530 2.503 ( 11.861 -11.861 0.647) 16.786 4.024 ( -1.751 1.751 -6.816) 7.252 4.063 ( -0.694 0.694 -8.270) 8.328 4.271 ( 6.065 -6.065 -5.781) 10.343 4.684 ( -2.632 2.632 0.516) 3.758 4.823 ( 1.224 -1.224 5.323) 5.597 5.203 ( -4.420 4.420 7.944) 10.109 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( -6.482 6.482 9.133) 12.940 1.741 ( -4.008 4.008 14.017) 15.120 1.937 ( 3.713 -3.713 -11.928) 13.033 2.174 ( 4.207 -4.207 -0.637) 5.984 2.270 ( 5.621 -5.621 -0.471) 7.964 2.610 ( -2.743 2.743 2.350) 4.535 3.998 ( -1.734 1.734 -7.152) 7.561 3.998 ( -2.260 2.260 -5.304) 6.192 4.083 ( 4.517 -4.517 -2.691) 6.932 4.751 ( -2.539 2.539 -0.189) 3.596 4.839 ( 1.672 -1.672 3.163) 3.949 5.353 ( -2.129 2.129 3.903) 4.929 ======================= Grid point 17 (12/56) ======================= q-point: (-0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( 5.728 -5.728 -10.766) 13.473 1.812 ( -6.158 6.158 7.445) 11.457 1.966 ( 10.443 -10.443 0.907) 14.796 2.004 ( -4.760 4.760 11.408) 13.246 2.245 ( -0.303 0.303 -0.890) 0.987 2.636 ( -0.136 0.136 -0.951) 0.970 3.962 ( -2.548 2.548 -7.945) 8.724 4.012 ( -3.113 3.113 -3.047) 5.354 4.030 ( -0.138 0.138 2.788) 2.795 4.793 ( -1.328 1.328 -0.590) 1.968 4.817 ( 2.164 -2.164 0.822) 3.169 5.392 ( 1.008 -1.008 0.524) 1.519 ======================= Grid point 18 (13/56) ======================= q-point: (-0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 6.532 -6.532 -10.192) 13.755 1.701 ( 12.589 -12.589 3.205) 18.089 2.046 ( -6.722 6.722 2.901) 9.940 2.238 ( -4.404 4.404 9.627) 11.466 2.267 ( -2.936 2.936 2.092) 4.649 2.566 ( 4.856 -4.856 -4.689) 8.316 3.952 ( -4.380 4.380 -7.670) 9.859 4.070 ( -3.726 3.726 -0.984) 5.361 4.138 ( -4.206 4.206 6.640) 8.915 4.760 ( 2.540 -2.540 -1.000) 3.729 4.799 ( 0.144 -0.144 -0.701) 0.730 5.317 ( 4.638 -4.638 -1.990) 6.854 ======================= Grid point 19 (14/56) ======================= q-point: (-0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( 7.176 -7.176 -8.743) 13.395 1.434 ( 13.692 -13.692 4.012) 19.775 2.205 ( -4.429 4.429 -1.763) 6.507 2.272 ( 10.669 -10.669 -8.080) 17.116 2.431 ( -3.443 3.443 7.045) 8.565 2.477 ( -8.910 8.910 8.053) 14.954 3.979 ( -5.524 5.524 -7.913) 11.120 4.158 ( -3.778 3.778 0.590) 5.375 4.358 ( -5.994 5.994 8.113) 11.733 4.678 ( 2.811 -2.811 -2.070) 4.482 4.773 ( 1.489 -1.489 -0.266) 2.122 5.131 ( 8.017 -8.017 -3.548) 11.880 ======================= Grid point 20 (15/56) ======================= q-point: (-0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 8.636 -8.636 -6.250) 13.720 1.140 ( 15.123 -15.123 3.437) 21.662 1.763 ( 18.960 -18.960 -9.502) 28.447 2.362 ( -6.671 6.671 -1.649) 9.578 2.560 ( -2.025 2.025 3.631) 4.625 2.835 ( -11.804 11.804 8.752) 18.849 4.024 ( -5.830 5.830 -6.837) 10.711 4.260 ( -3.533 3.533 2.054) 5.402 4.564 ( -3.838 3.838 5.495) 7.724 4.579 ( 3.171 -3.171 -2.720) 5.245 4.726 ( 2.600 -2.600 0.544) 3.717 4.878 ( 9.234 -9.234 -3.435) 13.503 ======================= Grid point 21 (16/56) ======================= q-point: (-0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 10.922 -10.922 0.000) 15.445 0.792 ( 16.239 -16.239 0.000) 22.965 1.191 ( 23.243 -23.243 0.000) 32.871 2.491 ( -5.236 5.236 0.000) 7.405 2.613 ( -0.790 0.790 0.000) 1.117 3.172 ( -10.593 10.593 0.000) 14.981 4.114 ( -5.985 5.985 0.000) 8.464 4.364 ( -3.229 3.229 0.000) 4.566 4.473 ( 3.491 -3.491 0.000) 4.936 4.606 ( 5.387 -5.387 0.000) 7.618 4.658 ( 3.798 -3.798 0.000) 5.371 4.696 ( 1.175 -1.175 0.000) 1.662 ======================= Grid point 24 (17/56) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 0.000 -0.000 20.280) 20.280 1.076 ( 0.000 -0.000 20.280) 20.280 1.485 ( 0.000 -0.000 26.682) 26.682 2.351 ( -0.000 0.000 -10.944) 10.944 2.351 ( -0.000 0.000 -10.944) 10.944 3.423 ( -0.000 0.000 -1.807) 1.807 4.022 ( -0.000 0.000 -7.455) 7.455 4.022 ( -0.000 0.000 -7.455) 7.455 4.190 ( -0.000 0.000 -9.848) 9.848 4.801 ( 0.000 -0.000 7.118) 7.118 4.801 ( 0.000 -0.000 7.118) 7.118 4.908 ( 0.000 -0.000 8.199) 8.199 ======================= Grid point 25 (18/56) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 2.522 -2.522 18.350) 18.693 1.327 ( -1.835 1.835 17.786) 17.974 1.900 ( -8.885 8.885 20.666) 24.186 2.209 ( 0.327 -0.327 -12.272) 12.280 2.237 ( -1.734 1.734 -12.510) 12.748 3.174 ( 14.454 -14.454 -2.063) 20.545 3.948 ( -1.041 1.041 -7.395) 7.540 4.034 ( -1.490 1.490 -9.255) 9.492 4.141 ( -8.839 8.839 -9.086) 15.454 4.806 ( 5.304 -5.304 3.805) 8.411 4.873 ( 0.643 -0.643 6.263) 6.329 5.041 ( -2.265 2.265 10.463) 10.942 ======================= Grid point 26 (19/56) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 0.722 -0.722 15.373) 15.407 1.573 ( -2.706 2.706 14.514) 15.010 2.052 ( 0.918 -0.918 -11.584) 11.657 2.142 ( -2.025 2.025 -9.980) 10.383 2.316 ( -8.560 8.560 12.673) 17.525 2.815 ( 13.759 -13.759 -0.594) 19.468 3.894 ( -1.783 1.783 -7.324) 7.746 3.928 ( -0.777 0.777 -10.416) 10.474 4.228 ( -4.487 4.487 -7.410) 9.755 4.700 ( 4.571 -4.571 1.240) 6.583 4.917 ( 1.329 -1.329 5.002) 5.343 5.225 ( -2.843 2.843 9.139) 9.984 ======================= Grid point 27 (20/56) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( -1.802 1.802 12.879) 13.129 1.776 ( -3.191 3.191 3.063) 5.454 1.911 ( 2.050 -2.050 -1.451) 3.242 2.125 ( -3.288 3.288 -3.113) 5.596 2.510 ( 10.025 -10.025 0.123) 14.178 2.569 ( -2.285 2.285 3.553) 4.802 3.840 ( -2.085 2.085 -10.041) 10.465 3.865 ( -2.712 2.712 -6.366) 7.432 4.169 ( 3.355 -3.355 -1.825) 5.084 4.664 ( -1.918 1.918 -2.692) 3.821 4.925 ( 2.115 -2.115 3.231) 4.403 5.369 ( -1.582 1.582 5.932) 6.340 ======================= Grid point 28 (21/56) ======================= q-point: ( 0.55 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( 3.171 -3.171 -10.071) 11.025 1.798 ( -3.222 3.222 10.352) 11.310 2.042 ( -2.983 2.983 10.819) 11.612 2.193 ( -1.831 1.831 1.197) 2.853 2.264 ( 10.002 -10.002 0.619) 14.158 2.606 ( -0.678 0.678 -2.300) 2.492 3.785 ( -2.931 2.931 -9.494) 10.359 3.878 ( -3.893 3.893 -4.500) 7.110 4.101 ( 2.688 -2.688 3.938) 5.474 4.693 ( -3.957 3.957 -5.188) 7.631 4.893 ( 2.846 -2.846 1.390) 4.258 5.434 ( 0.603 -0.603 3.067) 3.183 ======================= Grid point 29 (22/56) ======================= q-point: (-0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 5.751 -5.751 -7.258) 10.901 1.957 ( -0.251 0.251 2.770) 2.793 2.057 ( 8.183 -8.183 7.414) 13.743 2.223 ( -1.324 1.324 -0.635) 1.977 2.236 ( -4.130 4.130 7.461) 9.476 2.587 ( 0.517 -0.517 -3.203) 3.285 3.760 ( -3.704 3.704 -7.685) 9.301 3.941 ( -4.844 4.844 -2.584) 7.321 4.144 ( -1.262 1.262 6.276) 6.524 4.719 ( -3.581 3.581 -5.429) 7.424 4.828 ( 3.314 -3.314 0.146) 4.688 5.412 ( 3.468 -3.468 1.119) 5.031 ======================= Grid point 30 (23/56) ======================= q-point: (-0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 7.263 -7.263 -4.043) 11.039 1.789 ( 11.535 -11.535 2.848) 16.560 2.106 ( -2.297 2.297 2.175) 3.909 2.338 ( -7.499 7.499 2.347) 10.862 2.405 ( -4.239 4.239 3.910) 7.157 2.443 ( 8.091 -8.091 -4.207) 12.191 3.782 ( -4.395 4.395 -4.861) 7.891 4.040 ( -5.256 5.256 -1.041) 7.506 4.301 ( -5.406 5.406 5.502) 9.420 4.735 ( -2.255 2.255 -3.469) 4.712 4.745 ( 3.568 -3.568 -0.269) 5.053 5.294 ( 6.917 -6.917 -0.125) 9.783 ======================= Grid point 31 (24/56) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 8.146 -8.146 0.000) 11.521 1.510 ( 13.814 -13.814 0.000) 19.536 2.122 ( 15.300 -15.300 0.000) 21.637 2.209 ( -5.392 5.392 0.000) 7.625 2.519 ( -3.318 3.318 0.000) 4.693 2.598 ( -11.697 11.697 0.000) 16.542 3.858 ( -4.804 4.804 0.000) 6.794 4.159 ( -5.148 5.148 0.000) 7.280 4.480 ( -6.070 6.070 0.000) 8.585 4.655 ( 3.850 -3.850 0.000) 5.445 4.746 ( -0.287 0.287 0.000) 0.406 5.093 ( 9.610 -9.610 0.000) 13.590 ======================= Grid point 36 (25/56) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 0.000 -0.000 15.419) 15.419 1.505 ( 0.000 -0.000 15.419) 15.419 2.029 ( 0.000 -0.000 19.132) 19.132 2.062 ( -0.000 0.000 -12.503) 12.503 2.062 ( -0.000 0.000 -12.503) 12.503 3.355 ( -0.000 0.000 -3.735) 3.735 3.850 ( -0.000 0.000 -7.200) 7.200 3.850 ( -0.000 0.000 -7.200) 7.200 3.931 ( -0.000 0.000 -11.545) 11.545 4.950 ( 0.000 -0.000 5.416) 5.416 4.950 ( 0.000 -0.000 5.416) 5.416 5.104 ( 0.000 -0.000 7.851) 7.851 ======================= Grid point 37 (26/56) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( 1.914 -1.914 10.011) 10.370 1.666 ( -1.186 1.186 7.376) 7.564 1.941 ( -0.292 0.292 -6.417) 6.430 1.968 ( -2.542 2.542 -7.253) 8.095 2.299 ( -5.188 5.188 12.689) 14.657 3.113 ( 12.599 -12.599 -2.874) 18.048 3.777 ( -0.936 0.936 -7.014) 7.138 3.792 ( -0.221 0.221 -10.500) 10.505 3.942 ( -10.222 10.222 -7.580) 16.323 4.890 ( 7.731 -7.731 3.196) 11.391 4.998 ( 0.839 -0.839 4.302) 4.462 5.252 ( -3.424 3.424 7.256) 8.723 ======================= Grid point 38 (27/56) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( -1.283 1.283 -8.067) 8.268 1.700 ( -1.724 1.724 5.602) 6.109 1.977 ( -0.834 0.834 8.226) 8.310 2.014 ( -3.240 3.240 2.146) 5.060 2.507 ( -3.437 3.437 3.126) 5.780 2.794 ( 11.756 -11.756 -0.962) 16.653 3.687 ( -1.007 1.007 -9.297) 9.406 3.734 ( -2.065 2.065 -5.989) 6.664 4.086 ( -7.581 7.581 -4.355) 11.572 4.715 ( 7.883 -7.883 0.113) 11.148 5.009 ( 1.855 -1.855 2.802) 3.838 5.397 ( -2.195 2.195 5.396) 6.225 ======================= Grid point 39 (28/56) ======================= q-point: ( 0.55 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( -0.018 0.018 -8.007) 8.007 1.854 ( -4.099 4.099 7.411) 9.408 2.106 ( -1.422 1.422 7.934) 8.185 2.132 ( -2.453 2.453 4.211) 5.456 2.481 ( 5.280 -5.280 -3.304) 8.165 2.590 ( 4.083 -4.083 -0.548) 5.800 3.623 ( -1.989 1.989 -7.395) 7.912 3.739 ( -3.428 3.428 -3.958) 6.258 4.194 ( -1.885 1.885 3.436) 4.349 4.559 ( 1.788 -1.788 -5.704) 6.239 4.977 ( 2.815 -2.815 1.267) 4.177 5.478 ( -0.361 0.361 3.195) 3.235 ======================= Grid point 40 (29/56) ======================= q-point: (-0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( 2.696 -2.696 -4.182) 5.659 2.014 ( -0.462 0.462 7.596) 7.624 2.153 ( 0.252 -0.252 -4.127) 4.142 2.225 ( -2.645 2.645 4.147) 5.585 2.352 ( 7.076 -7.076 5.410) 11.375 2.518 ( -1.703 1.703 -4.588) 5.181 3.610 ( -2.823 2.823 -4.309) 5.875 3.801 ( -4.565 4.565 -1.773) 6.695 4.240 ( 2.937 -2.937 6.606) 7.804 4.526 ( -5.685 5.685 -7.428) 10.947 4.911 ( 3.401 -3.401 0.274) 4.818 5.490 ( 1.664 -1.664 1.355) 2.715 ======================= Grid point 41 (30/56) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 5.650 -5.650 0.000) 7.990 1.983 ( 4.396 -4.396 0.000) 6.217 2.198 ( 7.492 -7.492 0.000) 10.596 2.200 ( -4.870 4.870 0.000) 6.887 2.329 ( -3.989 3.989 0.000) 5.642 2.527 ( 0.875 -0.875 0.000) 1.237 3.659 ( -3.580 3.580 0.000) 5.063 3.907 ( -5.206 5.206 0.000) 7.362 4.251 ( -1.229 1.229 0.000) 1.738 4.619 ( -5.094 5.094 0.000) 7.205 4.829 ( 3.576 -3.576 0.000) 5.058 5.429 ( 4.223 -4.223 0.000) 5.973 ======================= Grid point 48 (31/56) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( -0.000 0.000 -7.459) 7.459 1.645 ( -0.000 0.000 -7.459) 7.459 1.945 ( 0.000 -0.000 7.008) 7.008 1.945 ( 0.000 -0.000 7.008) 7.008 2.380 ( 0.000 -0.000 10.476) 10.476 3.266 ( -0.000 0.000 -3.350) 3.350 3.674 ( -0.000 0.000 -9.525) 9.525 3.686 ( -0.000 0.000 -6.476) 6.476 3.686 ( -0.000 0.000 -6.476) 6.476 5.054 ( 0.000 -0.000 3.399) 3.399 5.054 ( 0.000 -0.000 3.399) 3.399 5.260 ( 0.000 -0.000 5.130) 5.130 ======================= Grid point 49 (32/56) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( -0.904 0.904 -8.446) 8.543 1.593 ( -4.183 4.183 -6.507) 8.794 2.051 ( -0.892 0.892 7.714) 7.817 2.057 ( -1.275 1.275 8.864) 9.046 2.491 ( -0.976 0.976 3.861) 4.101 3.050 ( 11.310 -11.310 -2.185) 16.143 3.577 ( -0.213 0.213 -6.963) 6.969 3.630 ( -1.167 1.167 -5.011) 5.276 3.795 ( -10.950 10.950 -4.521) 16.131 4.950 ( 9.279 -9.279 1.763) 13.240 5.074 ( 1.136 -1.136 2.165) 2.696 5.380 ( -3.743 3.743 3.544) 6.370 ======================= Grid point 50 (33/56) ======================= q-point: ( 0.55 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( -1.302 1.302 -4.698) 5.046 1.709 ( -8.901 8.901 -1.124) 12.637 2.149 ( -1.155 1.155 4.291) 4.591 2.207 ( -1.868 1.868 9.479) 9.840 2.471 ( 2.549 -2.549 -5.025) 6.185 2.778 ( 9.592 -9.592 -0.331) 13.570 3.524 ( -0.818 0.818 -3.847) 4.017 3.629 ( -2.575 2.575 -2.495) 4.414 4.024 ( -10.867 10.867 -1.121) 15.409 4.712 ( 10.990 -10.990 -0.179) 15.544 5.051 ( 2.304 -2.304 0.865) 3.371 5.481 ( -2.020 2.020 1.755) 3.352 ======================= Grid point 51 (34/56) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( -0.206 0.206 0.000) 0.291 1.931 ( -8.879 8.879 0.000) 12.557 2.204 ( -1.419 1.419 0.000) 2.006 2.257 ( 7.687 -7.687 0.000) 10.871 2.380 ( -4.189 4.189 0.000) 5.924 2.583 ( 7.626 -7.626 0.000) 10.785 3.530 ( -1.757 1.757 0.000) 2.484 3.690 ( -3.777 3.777 0.000) 5.341 4.267 ( -9.677 9.677 0.000) 13.685 4.459 ( 9.333 -9.333 0.000) 13.198 4.991 ( 3.112 -3.112 0.000) 4.401 5.516 ( -0.144 0.144 0.000) 0.204 ======================= Grid point 60 (35/56) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( -0.000 0.000 -5.063) 5.063 1.458 ( -0.000 0.000 -5.063) 5.063 2.114 ( 0.000 -0.000 4.457) 4.457 2.114 ( 0.000 -0.000 4.457) 4.457 2.532 ( 0.000 -0.000 2.846) 2.846 3.214 ( -0.000 0.000 -1.012) 1.012 3.511 ( -0.000 0.000 -3.737) 3.737 3.567 ( -0.000 0.000 -2.959) 2.959 3.567 ( -0.000 0.000 -2.959) 2.959 5.108 ( 0.000 -0.000 1.163) 1.163 5.108 ( 0.000 -0.000 1.163) 1.163 5.341 ( 0.000 -0.000 1.717) 1.717 ======================= Grid point 61 (36/56) ======================= q-point: (-0.45 -0.55 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( -1.101 1.101 0.000) 1.558 1.505 ( -6.291 6.291 0.000) 8.896 2.151 ( -0.808 0.808 0.000) 1.142 2.182 ( -3.299 3.299 0.000) 4.665 2.522 ( 2.360 -2.360 0.000) 3.338 3.022 ( 11.033 -11.033 0.000) 15.603 3.491 ( -0.177 0.177 0.000) 0.251 3.565 ( -1.392 1.392 0.000) 1.968 3.740 ( -11.628 11.628 0.000) 16.444 4.971 ( 9.830 -9.830 0.000) 13.902 5.100 ( 1.285 -1.285 0.000) 1.818 5.421 ( -3.795 3.795 0.000) 5.367 ======================= Grid point 148 (37/56) ======================= q-point: ( 0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 0.000 -3.306 18.429) 18.723 1.210 ( 0.000 10.416 17.891) 20.703 1.737 ( 0.000 16.034 21.907) 27.148 2.314 ( -0.000 -3.150 -9.536) 10.043 2.430 ( -0.000 5.291 -12.533) 13.604 3.054 ( -0.000 -21.319 -1.708) 21.387 3.964 ( -0.000 -4.013 -6.494) 7.634 4.209 ( -0.000 0.365 -9.188) 9.195 4.333 ( 0.000 15.786 -7.950) 17.675 4.730 ( -0.000 -6.474 3.090) 7.173 4.776 ( 0.000 -1.760 5.490) 5.765 4.927 ( 0.000 3.610 12.944) 13.437 ======================= Grid point 149 (38/56) ======================= q-point: ( 0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( -3.897 -1.533 15.178) 15.745 1.510 ( 3.551 11.037 15.272) 19.175 2.159 ( -1.624 2.315 -0.559) 2.883 2.191 ( -4.948 7.836 6.711) 11.442 2.313 ( 1.939 3.593 -13.487) 14.092 2.752 ( 7.144 -18.234 -0.041) 19.583 3.880 ( -5.508 -3.980 -6.308) 9.272 4.092 ( 0.753 0.650 -9.607) 9.658 4.371 ( 1.883 4.542 -7.871) 9.280 4.678 ( 1.798 -2.001 2.196) 3.473 4.812 ( -1.973 -3.692 4.118) 5.872 5.138 ( -1.001 5.728 10.916) 12.368 ======================= Grid point 150 (39/56) ======================= q-point: ( 0.45 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( -6.526 0.312 12.339) 13.962 1.759 ( 3.333 10.604 12.510) 16.735 2.028 ( 3.728 -0.954 -8.514) 9.343 2.194 ( 0.348 2.049 -7.106) 7.404 2.475 ( 6.850 -11.333 0.846) 13.269 2.510 ( -3.923 4.272 6.520) 8.726 3.840 ( -7.217 -3.107 -6.160) 9.984 3.990 ( -0.975 0.753 -9.179) 9.261 4.227 ( 6.722 -4.221 -3.962) 8.871 4.711 ( -0.723 5.025 -0.383) 5.091 4.829 ( -2.819 -5.096 2.676) 6.409 5.317 ( -0.498 4.377 7.114) 8.368 ======================= Grid point 151 (40/56) ======================= q-point: ( 0.55 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( -8.606 1.202 9.143) 12.613 1.836 ( 6.310 -0.613 -9.070) 11.066 1.999 ( 3.353 9.936 11.734) 15.737 2.181 ( 2.272 -1.361 0.779) 2.761 2.254 ( 5.643 -7.547 -0.519) 9.438 2.613 ( -1.907 0.373 -0.610) 2.037 3.833 ( -7.904 -1.261 -6.009) 10.008 3.920 ( -3.298 0.329 -7.583) 8.275 4.095 ( 5.238 -1.880 1.247) 5.703 4.775 ( -0.360 5.997 -1.626) 6.224 4.819 ( -2.710 -5.800 0.845) 6.457 5.412 ( 1.049 1.523 3.508) 3.966 ======================= Grid point 160 (41/56) ======================= q-point: ( 0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 0.000 -6.460 16.243) 17.481 1.599 ( 0.000 7.381 14.015) 15.840 2.068 ( -0.000 0.465 -10.156) 10.167 2.110 ( -0.000 3.614 -12.045) 12.576 2.190 ( 0.000 10.387 14.606) 17.923 3.016 ( -0.000 -19.425 -1.905) 19.519 3.807 ( -0.000 -2.719 -6.811) 7.334 3.960 ( -0.000 1.489 -11.220) 11.318 4.145 ( 0.000 15.149 -7.730) 17.007 4.803 ( -0.000 -8.547 2.986) 9.054 4.898 ( 0.000 -4.237 4.650) 6.291 5.195 ( 0.000 5.093 9.477) 10.759 ======================= Grid point 161 (42/56) ======================= q-point: ( 0.45 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( -2.878 -4.468 12.778) 13.839 1.789 ( 1.598 6.988 3.578) 8.012 1.987 ( 3.703 3.529 -2.843) 5.852 2.057 ( -2.451 4.685 -4.952) 7.244 2.455 ( -3.698 6.128 6.989) 10.004 2.746 ( 6.171 -15.802 -0.449) 16.970 3.726 ( -4.143 -2.283 -6.675) 8.181 3.848 ( -0.304 1.618 -10.269) 10.400 4.214 ( 0.543 8.180 -5.124) 9.668 4.704 ( 3.844 -4.736 0.214) 6.104 4.902 ( -3.070 -6.630 3.282) 8.009 5.354 ( 0.039 4.301 7.169) 8.361 ======================= Grid point 162 (43/56) ======================= q-point: ( 0.55 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( -4.615 -2.015 5.316) 7.323 1.799 ( 3.611 3.924 -2.040) 5.710 2.047 ( -0.523 5.828 5.129) 7.781 2.141 ( 0.890 5.984 3.968) 7.235 2.473 ( 5.290 -10.476 -1.013) 11.780 2.586 ( 0.074 -1.230 0.311) 1.271 3.686 ( -5.173 -0.584 -6.927) 8.665 3.777 ( -3.335 1.145 -7.620) 8.396 4.205 ( 4.947 0.348 2.119) 5.393 4.650 ( 0.429 4.433 -4.731) 6.498 4.884 ( -3.345 -7.988 1.779) 8.841 5.454 ( 1.079 2.119 4.429) 5.027 ======================= Grid point 163 (44/56) ======================= q-point: (-0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 5.338 0.940 -6.168) 8.211 1.870 ( -3.107 -2.008 8.879) 9.618 2.178 ( -0.843 -1.297 -3.149) 3.509 2.212 ( 0.780 5.745 5.891) 8.266 2.303 ( 8.319 -5.251 5.677) 11.358 2.562 ( -1.688 0.575 -3.192) 3.657 3.664 ( -4.450 1.350 -6.980) 8.387 3.784 ( -7.284 0.591 -3.744) 8.211 4.191 ( 4.820 -0.417 6.170) 7.841 4.668 ( -1.013 8.755 -6.822) 11.145 4.836 ( -2.672 -8.223 0.501) 8.661 5.483 ( 2.628 -0.294 2.357) 3.542 ======================= Grid point 164 (45/56) ======================= q-point: (-0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( 10.223 0.118 -3.599) 10.838 1.940 ( -1.201 -5.209 2.200) 5.781 2.099 ( -1.346 -4.947 2.571) 5.735 2.182 ( 4.074 -6.139 1.278) 7.478 2.400 ( -0.294 11.208 3.365) 11.706 2.554 ( 1.455 -0.136 -2.157) 2.605 3.672 ( -4.830 2.413 -4.290) 6.896 3.861 ( -9.111 0.735 -1.477) 9.259 4.237 ( 0.697 2.451 5.164) 5.758 4.709 ( -0.268 8.310 -4.589) 9.497 4.771 ( -1.393 -6.789 -0.103) 6.931 5.439 ( 5.065 -2.823 0.849) 5.860 ======================= Grid point 165 (46/56) ======================= q-point: (-0.18 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 13.234 0.411 -0.000) 13.241 1.811 ( 9.855 -9.462 -0.000) 13.662 2.091 ( -2.866 -1.936 0.000) 3.459 2.196 ( -12.334 -2.998 0.000) 12.693 2.420 ( 8.473 -7.782 -0.000) 11.505 2.590 ( 0.752 15.655 -0.000) 15.673 3.738 ( -5.361 3.110 0.000) 6.198 3.974 ( -9.783 0.730 0.000) 9.811 4.328 ( -4.852 1.768 0.000) 5.164 4.712 ( 0.432 -3.519 0.000) 3.545 4.765 ( 1.595 6.545 -0.000) 6.737 5.317 ( 8.340 -5.104 -0.000) 9.777 ======================= Grid point 172 (47/56) ======================= q-point: ( 0.45 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( -0.000 -1.520 -0.406) 1.573 1.705 ( -0.000 4.839 -6.593) 8.178 1.942 ( 0.000 1.133 3.522) 3.700 2.017 ( 0.000 5.824 7.885) 9.803 2.448 ( 0.000 4.244 6.279) 7.579 2.967 ( -0.000 -16.743 -2.066) 16.870 3.643 ( -0.000 -1.480 -6.931) 7.088 3.714 ( -0.000 1.257 -8.813) 8.903 3.982 ( 0.000 16.324 -5.682) 17.284 4.863 ( -0.000 -11.237 1.974) 11.409 4.990 ( -0.000 -5.413 3.031) 6.204 5.371 ( 0.000 5.436 5.416) 7.674 ======================= Grid point 173 (48/56) ======================= q-point: ( 0.55 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( 1.236 3.238 -4.500) 5.680 1.736 ( -4.167 7.382 -1.497) 8.608 2.038 ( -1.838 0.144 8.056) 8.265 2.179 ( 2.632 6.910 7.794) 10.743 2.497 ( -1.159 -1.911 -3.047) 3.779 2.741 ( 5.180 -11.902 0.091) 12.980 3.572 ( -2.112 -0.389 -5.845) 6.227 3.649 ( -2.680 0.608 -5.940) 6.545 4.135 ( -1.668 14.378 -1.691) 14.573 4.696 ( 6.569 -9.612 -0.635) 11.660 4.961 ( -3.094 -7.879 1.694) 8.633 5.477 ( 0.191 3.490 3.377) 4.860 ======================= Grid point 174 (49/56) ======================= q-point: ( 0.64 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( 4.276 4.266 -3.295) 6.880 1.911 ( -6.333 6.334 3.726) 9.701 2.147 ( -1.680 -1.528 5.977) 6.394 2.250 ( 4.452 0.144 0.593) 4.493 2.421 ( -1.120 0.967 -2.344) 2.772 2.577 ( 5.566 -6.943 -0.279) 8.903 3.544 ( -2.580 0.832 -3.786) 4.656 3.659 ( -6.295 0.392 -2.470) 6.773 4.305 ( 0.782 8.255 5.324) 9.854 4.509 ( 4.775 -1.568 -6.217) 7.995 4.911 ( -3.094 -8.952 0.544) 9.487 5.525 ( 1.323 1.285 1.543) 2.404 ======================= Grid point 175 (50/56) ======================= q-point: (-0.27 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.529 ( 7.161 2.100 -0.000) 7.463 2.055 ( 2.463 -8.848 0.000) 9.185 2.061 ( -4.839 0.791 0.000) 4.903 2.292 ( -1.781 7.303 -0.000) 7.517 2.396 ( 8.159 -8.308 0.000) 11.645 2.500 ( -1.771 5.270 -0.000) 5.559 3.572 ( -3.654 1.692 0.000) 4.027 3.739 ( -8.215 0.684 0.000) 8.244 4.310 ( 5.720 -2.503 -0.000) 6.244 4.538 ( -1.915 12.196 -0.000) 12.345 4.841 ( -2.510 -8.683 0.000) 9.039 5.513 ( 2.895 -0.751 -0.000) 2.991 ======================= Grid point 184 (51/56) ======================= q-point: ( 0.55 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( 0.000 5.343 -3.589) 6.436 1.553 ( -0.000 7.672 -3.989) 8.647 2.127 ( 0.000 0.871 6.637) 6.694 2.188 ( -0.000 5.856 4.392) 7.320 2.500 ( -0.000 -3.259 -0.693) 3.332 2.929 ( 0.000 -14.625 -0.909) 14.653 3.509 ( 0.000 -0.187 -3.445) 3.450 3.570 ( 0.000 0.222 -3.227) 3.235 3.891 ( 0.000 18.344 -1.891) 18.441 4.894 ( -0.000 -13.078 0.649) 13.094 5.038 ( 0.000 -5.904 1.053) 5.997 5.454 ( 0.000 5.339 1.716) 5.608 ======================= Grid point 185 (52/56) ======================= q-point: (-0.36 -0.55 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( 4.168 6.474 -0.000) 7.700 1.713 ( -8.388 10.529 -0.000) 13.462 2.193 ( 0.268 2.218 -0.000) 2.234 2.306 ( -1.996 6.748 -0.000) 7.037 2.388 ( 2.936 -9.512 0.000) 9.955 2.743 ( 4.804 -10.100 0.000) 11.184 3.495 ( -1.106 0.193 0.000) 1.122 3.577 ( -4.063 0.123 0.000) 4.065 4.118 ( -2.891 17.545 -0.000) 17.782 4.686 ( 7.977 -12.256 0.000) 14.623 4.981 ( -2.934 -8.237 0.000) 8.744 5.517 ( 0.139 3.257 -0.000) 3.260 ======================= Grid point 297 (53/56) ======================= q-point: ( 0.55 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( -0.000 -2.321 8.617) 8.924 1.857 ( 0.000 7.690 -3.122) 8.300 2.009 ( -0.000 3.658 -1.935) 4.138 2.194 ( 0.000 8.505 8.714) 12.177 2.487 ( -0.000 -4.122 -2.456) 4.798 2.627 ( 0.000 -9.238 2.069) 9.467 3.609 ( 0.000 -1.468 -5.364) 5.561 3.737 ( 0.000 0.631 -9.349) 9.370 4.274 ( 0.000 5.368 0.123) 5.370 4.684 ( -0.000 0.113 -2.484) 2.487 4.806 ( 0.000 -9.919 1.635) 10.053 5.471 ( 0.000 2.960 4.707) 5.560 ======================= Grid point 298 (54/56) ======================= q-point: ( 0.64 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( -0.580 -0.904 4.354) 4.484 1.907 ( 4.815 5.878 1.615) 7.768 2.078 ( -5.196 3.153 0.558) 6.103 2.306 ( 4.830 -1.774 -0.734) 5.197 2.407 ( -0.782 1.301 3.763) 4.058 2.552 ( 1.237 -5.240 -0.553) 5.412 3.561 ( -3.249 -0.588 -4.297) 5.419 3.659 ( -2.640 0.269 -6.764) 7.266 4.324 ( 4.837 1.246 6.032) 7.832 4.663 ( 0.723 5.488 -5.480) 7.789 4.730 ( -5.006 -8.733 -0.198) 10.069 5.530 ( 1.138 0.976 2.638) 3.034 ======================= Grid point 309 (55/56) ======================= q-point: ( 0.64 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 0.000 4.718 0.283) 4.726 1.794 ( -0.000 12.153 -1.518) 12.248 2.126 ( 0.000 -2.179 9.232) 9.485 2.355 ( 0.000 -7.902 -8.027) 11.264 2.360 ( -0.000 8.029 4.143) 9.035 2.658 ( -0.000 -8.364 0.594) 8.385 3.504 ( 0.000 -0.208 -2.858) 2.865 3.575 ( 0.000 0.197 -3.685) 3.690 4.305 ( -0.000 15.151 1.529) 15.228 4.619 ( -0.000 -7.407 -2.179) 7.720 4.834 ( 0.000 -11.269 0.647) 11.288 5.543 ( 0.000 2.203 1.512) 2.672 ======================= Grid point 310 (56/56) ======================= q-point: (-0.27 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 4.928 3.674 -0.000) 6.146 1.966 ( -3.256 10.191 -0.000) 10.698 2.103 ( 1.243 -13.417 0.000) 13.475 2.240 ( -1.617 2.114 -0.000) 2.661 2.479 ( -0.196 7.490 -0.000) 7.492 2.546 ( 3.773 -7.631 0.000) 8.513 3.499 ( -2.104 0.192 0.000) 2.112 3.578 ( -4.040 -0.050 0.000) 4.040 4.476 ( 6.886 -4.476 -0.000) 8.213 4.515 ( -0.349 15.500 -0.000) 15.504 4.732 ( -5.626 -12.139 0.000) 13.379 5.562 ( 1.122 0.564 -0.000) 1.256 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/15972 10.0 170.088 170.088 170.088 -0.000 -0.000 0.000 3/15972 20.0 37.079 37.079 37.079 -0.000 -0.000 0.000 3/15972 30.0 17.770 17.770 17.770 -0.000 -0.000 0.000 3/15972 40.0 10.879 10.879 10.879 -0.000 -0.000 0.000 3/15972 50.0 7.719 7.719 7.719 -0.000 -0.000 0.000 3/15972 60.0 5.987 5.987 5.987 -0.000 -0.000 0.000 3/15972 70.0 4.908 4.908 4.908 -0.000 -0.000 0.000 3/15972 80.0 4.174 4.174 4.174 -0.000 -0.000 0.000 3/15972 90.0 3.640 3.640 3.640 -0.000 -0.000 0.000 3/15972 100.0 3.233 3.233 3.233 -0.000 -0.000 0.000 3/15972 110.0 2.911 2.911 2.911 -0.000 -0.000 0.000 3/15972 120.0 2.650 2.650 2.650 -0.000 -0.000 0.000 3/15972 130.0 2.433 2.433 2.433 -0.000 -0.000 0.000 3/15972 140.0 2.250 2.250 2.250 -0.000 -0.000 0.000 3/15972 150.0 2.094 2.094 2.094 -0.000 -0.000 0.000 3/15972 160.0 1.958 1.958 1.958 -0.000 -0.000 0.000 3/15972 170.0 1.839 1.839 1.839 -0.000 -0.000 0.000 3/15972 180.0 1.734 1.734 1.734 -0.000 -0.000 0.000 3/15972 190.0 1.640 1.640 1.640 -0.000 -0.000 0.000 3/15972 200.0 1.556 1.556 1.556 -0.000 -0.000 0.000 3/15972 210.0 1.481 1.481 1.481 -0.000 -0.000 0.000 3/15972 220.0 1.412 1.412 1.412 -0.000 -0.000 0.000 3/15972 230.0 1.350 1.350 1.350 -0.000 -0.000 0.000 3/15972 240.0 1.293 1.293 1.293 -0.000 -0.000 0.000 3/15972 250.0 1.240 1.240 1.240 -0.000 -0.000 0.000 3/15972 260.0 1.192 1.192 1.192 -0.000 -0.000 0.000 3/15972 270.0 1.148 1.148 1.148 -0.000 -0.000 0.000 3/15972 280.0 1.106 1.106 1.106 -0.000 -0.000 0.000 3/15972 290.0 1.068 1.068 1.068 -0.000 -0.000 0.000 3/15972 300.0 1.032 1.032 1.032 -0.000 -0.000 0.000 3/15972 310.0 0.998 0.998 0.998 -0.000 -0.000 0.000 3/15972 320.0 0.967 0.967 0.967 -0.000 -0.000 0.000 3/15972 330.0 0.937 0.937 0.937 -0.000 -0.000 0.000 3/15972 340.0 0.910 0.910 0.910 -0.000 -0.000 0.000 3/15972 350.0 0.883 0.883 0.883 -0.000 -0.000 0.000 3/15972 360.0 0.859 0.859 0.859 -0.000 -0.000 0.000 3/15972 370.0 0.835 0.835 0.835 -0.000 -0.000 0.000 3/15972 380.0 0.813 0.813 0.813 -0.000 -0.000 0.000 3/15972 390.0 0.792 0.792 0.792 -0.000 -0.000 0.000 3/15972 400.0 0.772 0.772 0.772 -0.000 -0.000 0.000 3/15972 410.0 0.754 0.754 0.754 -0.000 -0.000 0.000 3/15972 420.0 0.736 0.736 0.736 -0.000 -0.000 0.000 3/15972 430.0 0.718 0.718 0.718 -0.000 -0.000 0.000 3/15972 440.0 0.702 0.702 0.702 -0.000 -0.000 0.000 3/15972 450.0 0.686 0.686 0.686 -0.000 -0.000 0.000 3/15972 460.0 0.671 0.671 0.671 -0.000 -0.000 0.000 3/15972 470.0 0.657 0.657 0.657 -0.000 -0.000 0.000 3/15972 480.0 0.643 0.643 0.643 -0.000 -0.000 0.000 3/15972 490.0 0.630 0.630 0.630 -0.000 -0.000 0.000 3/15972 500.0 0.618 0.618 0.618 -0.000 -0.000 0.000 3/15972 510.0 0.605 0.605 0.605 -0.000 -0.000 0.000 3/15972 520.0 0.594 0.594 0.594 -0.000 -0.000 0.000 3/15972 530.0 0.583 0.583 0.583 -0.000 -0.000 0.000 3/15972 540.0 0.572 0.572 0.572 -0.000 -0.000 0.000 3/15972 550.0 0.561 0.561 0.561 -0.000 -0.000 0.000 3/15972 560.0 0.551 0.551 0.551 -0.000 -0.000 0.000 3/15972 570.0 0.542 0.542 0.542 -0.000 -0.000 0.000 3/15972 580.0 0.532 0.532 0.532 -0.000 -0.000 0.000 3/15972 590.0 0.523 0.523 0.523 -0.000 -0.000 0.000 3/15972 600.0 0.514 0.514 0.514 -0.000 -0.000 0.000 3/15972 610.0 0.506 0.506 0.506 -0.000 -0.000 0.000 3/15972 620.0 0.498 0.498 0.498 -0.000 -0.000 0.000 3/15972 630.0 0.490 0.490 0.490 -0.000 -0.000 0.000 3/15972 640.0 0.482 0.482 0.482 -0.000 -0.000 0.000 3/15972 650.0 0.475 0.475 0.475 -0.000 -0.000 0.000 3/15972 660.0 0.468 0.468 0.468 -0.000 -0.000 0.000 3/15972 670.0 0.461 0.461 0.461 -0.000 -0.000 0.000 3/15972 680.0 0.454 0.454 0.454 -0.000 -0.000 0.000 3/15972 690.0 0.447 0.447 0.447 -0.000 -0.000 0.000 3/15972 700.0 0.441 0.441 0.441 -0.000 -0.000 0.000 3/15972 710.0 0.435 0.435 0.435 -0.000 -0.000 0.000 3/15972 720.0 0.429 0.429 0.429 -0.000 -0.000 0.000 3/15972 730.0 0.423 0.423 0.423 -0.000 -0.000 0.000 3/15972 740.0 0.417 0.417 0.417 -0.000 -0.000 0.000 3/15972 750.0 0.411 0.411 0.411 -0.000 -0.000 0.000 3/15972 760.0 0.406 0.406 0.406 -0.000 -0.000 0.000 3/15972 770.0 0.401 0.401 0.401 -0.000 -0.000 0.000 3/15972 780.0 0.396 0.396 0.396 -0.000 -0.000 0.000 3/15972 790.0 0.391 0.391 0.391 -0.000 -0.000 0.000 3/15972 800.0 0.386 0.386 0.386 -0.000 -0.000 0.000 3/15972 810.0 0.381 0.381 0.381 -0.000 -0.000 0.000 3/15972 820.0 0.376 0.376 0.376 -0.000 -0.000 0.000 3/15972 830.0 0.372 0.372 0.372 -0.000 -0.000 0.000 3/15972 840.0 0.367 0.367 0.367 -0.000 -0.000 0.000 3/15972 850.0 0.363 0.363 0.363 -0.000 -0.000 0.000 3/15972 860.0 0.359 0.359 0.359 -0.000 -0.000 0.000 3/15972 870.0 0.355 0.355 0.355 -0.000 -0.000 0.000 3/15972 880.0 0.351 0.351 0.351 -0.000 -0.000 0.000 3/15972 890.0 0.347 0.347 0.347 -0.000 -0.000 0.000 3/15972 900.0 0.343 0.343 0.343 -0.000 -0.000 0.000 3/15972 910.0 0.339 0.339 0.339 -0.000 -0.000 0.000 3/15972 920.0 0.335 0.335 0.335 -0.000 -0.000 0.000 3/15972 930.0 0.332 0.332 0.332 -0.000 -0.000 0.000 3/15972 940.0 0.328 0.328 0.328 -0.000 -0.000 0.000 3/15972 950.0 0.325 0.325 0.325 -0.000 -0.000 0.000 3/15972 960.0 0.321 0.321 0.321 -0.000 -0.000 0.000 3/15972 970.0 0.318 0.318 0.318 -0.000 -0.000 0.000 3/15972 980.0 0.315 0.315 0.315 -0.000 -0.000 0.000 3/15972 990.0 0.312 0.312 0.312 -0.000 -0.000 0.000 3/15972 1000.0 0.309 0.309 0.309 -0.000 -0.000 0.000 3/15972 Thermal conductivity related properties were written into "kappa-m111111.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:39:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|