# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/7a3b168f-5000-4181-a396-84016d24285e/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Li2CuSb / F-43m (216) / materials id 15988](https://mdr.nims.go.jp/datasets/7d3e6bb9-087e-41b3-9519-aebe1a90983f) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 01:45:49]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: F-43m (216)Number of symmetry operations in supercell: 768------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.123494750000000 3.123494750000000 b 3.123494750000000 0.000000000000000 3.123494750000000 c 3.123494750000000 3.123494750000000 0.000000000000000Atomic positions (fractional): *1 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 *2 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 *3 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 *4 Sb 0.25000000000000 0.25000000000000 0.25000000000000 121.760-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.246989500000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.246989500000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.246989500000001Atomic positions (fractional): *1 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 1 *2 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 2 3 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 2 5 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 1 6 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 2 7 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 1 8 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 2 *9 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 3 10 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 3 11 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 3 12 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 3 *13 Sb 0.25000000000000 0.75000000000000 0.75000000000000 121.760 > 4 14 Sb 0.25000000000000 0.25000000000000 0.25000000000000 121.760 > 4 15 Sb 0.75000000000000 0.75000000000000 0.25000000000000 121.760 > 4 16 Sb 0.75000000000000 0.25000000000000 0.75000000000000 121.760 > 4-------------------------------- super cell --------------------------------Lattice vectors: a 12.493979000000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.493979000000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.493979000000001Atomic positions (fractional): *1 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 1 2 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 1 3 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 1 4 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 1 5 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 1 6 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 1 7 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 1 8 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 1 *9 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 2 10 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 2 11 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 2 12 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 2 13 Li 0.25000000000000 0.00000000000000 0.50000000000000 6.941 > 2 14 Li 0.75000000000000 0.00000000000000 0.50000000000000 6.941 > 2 15 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 2 16 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 2 17 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 1 18 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 1 19 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 1 20 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 1 21 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 1 22 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 1 23 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 1 24 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 1 25 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 > 2 26 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 2 27 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 2 28 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 2 29 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 2 30 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 2 31 Li 0.25000000000000 0.75000000000000 0.75000000000000 6.941 > 2 32 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 2 33 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 1 34 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 1 35 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 1 36 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 1 37 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 1 38 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 1 39 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 1 40 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 1 41 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 2 42 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 2 43 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 2 44 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 2 45 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 2 46 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 2 47 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 2 48 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 2 49 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 1 50 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 1 51 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 1 52 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 1 53 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 1 54 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 1 55 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 1 56 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 1 57 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 2 58 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 2 59 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 2 60 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 2 61 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 2 62 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 2 63 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 2 64 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 2 *65 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 3 66 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 3 67 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 3 68 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 3 69 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 3 70 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 3 71 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 3 72 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 3 73 Cu 0.00000000000000 0.25000000000000 0.25000000000000 63.546 > 3 74 Cu 0.50000000000000 0.25000000000000 0.25000000000000 63.546 > 3 75 Cu 0.00000000000000 0.75000000000000 0.25000000000000 63.546 > 3 76 Cu 0.50000000000000 0.75000000000000 0.25000000000000 63.546 > 3 77 Cu 0.00000000000000 0.25000000000000 0.75000000000000 63.546 > 3 78 Cu 0.50000000000000 0.25000000000000 0.75000000000000 63.546 > 3 79 Cu 0.00000000000000 0.75000000000000 0.75000000000000 63.546 > 3 80 Cu 0.50000000000000 0.75000000000000 0.75000000000000 63.546 > 3 81 Cu 0.25000000000000 0.00000000000000 0.25000000000000 63.546 > 3 82 Cu 0.75000000000000 0.00000000000000 0.25000000000000 63.546 > 3 83 Cu 0.25000000000000 0.50000000000000 0.25000000000000 63.546 > 3 84 Cu 0.75000000000000 0.50000000000000 0.25000000000000 63.546 > 3 85 Cu 0.25000000000000 0.00000000000000 0.75000000000000 63.546 > 3 86 Cu 0.75000000000000 0.00000000000000 0.75000000000000 63.546 > 3 87 Cu 0.25000000000000 0.50000000000000 0.75000000000000 63.546 > 3 88 Cu 0.75000000000000 0.50000000000000 0.75000000000000 63.546 > 3 89 Cu 0.25000000000000 0.25000000000000 0.00000000000000 63.546 > 3 90 Cu 0.75000000000000 0.25000000000000 0.00000000000000 63.546 > 3 91 Cu 0.25000000000000 0.75000000000000 0.00000000000000 63.546 > 3 92 Cu 0.75000000000000 0.75000000000000 0.00000000000000 63.546 > 3 93 Cu 0.25000000000000 0.25000000000000 0.50000000000000 63.546 > 3 94 Cu 0.75000000000000 0.25000000000000 0.50000000000000 63.546 > 3 95 Cu 0.25000000000000 0.75000000000000 0.50000000000000 63.546 > 3 96 Cu 0.75000000000000 0.75000000000000 0.50000000000000 63.546 > 3 *97 Sb 0.12500000000000 0.37500000000000 0.37500000000000 121.760 > 4 98 Sb 0.62500000000000 0.37500000000000 0.37500000000000 121.760 > 4 99 Sb 0.12500000000000 0.87500000000000 0.37500000000000 121.760 > 4 100 Sb 0.62500000000000 0.87500000000000 0.37500000000000 121.760 > 4 101 Sb 0.12500000000000 0.37500000000000 0.87500000000000 121.760 > 4 102 Sb 0.62500000000000 0.37500000000000 0.87500000000000 121.760 > 4 103 Sb 0.12500000000000 0.87500000000000 0.87500000000000 121.760 > 4 104 Sb 0.62500000000000 0.87500000000000 0.87500000000000 121.760 > 4 105 Sb 0.12500000000000 0.12500000000000 0.12500000000000 121.760 > 4 106 Sb 0.62500000000000 0.12500000000000 0.12500000000000 121.760 > 4 107 Sb 0.12500000000000 0.62500000000000 0.12500000000000 121.760 > 4 108 Sb 0.62500000000000 0.62500000000000 0.12500000000000 121.760 > 4 109 Sb 0.12500000000000 0.12500000000000 0.62500000000000 121.760 > 4 110 Sb 0.62500000000000 0.12500000000000 0.62500000000000 121.760 > 4 111 Sb 0.12500000000000 0.62500000000000 0.62500000000000 121.760 > 4 112 Sb 0.62500000000000 0.62500000000000 0.62500000000000 121.760 > 4 113 Sb 0.37500000000000 0.37500000000000 0.12500000000000 121.760 > 4 114 Sb 0.87500000000000 0.37500000000000 0.12500000000000 121.760 > 4 115 Sb 0.37500000000000 0.87500000000000 0.12500000000000 121.760 > 4 116 Sb 0.87500000000000 0.87500000000000 0.12500000000000 121.760 > 4 117 Sb 0.37500000000000 0.37500000000000 0.62500000000000 121.760 > 4 118 Sb 0.87500000000000 0.37500000000000 0.62500000000000 121.760 > 4 119 Sb 0.37500000000000 0.87500000000000 0.62500000000000 121.760 > 4 120 Sb 0.87500000000000 0.87500000000000 0.62500000000000 121.760 > 4 121 Sb 0.37500000000000 0.12500000000000 0.37500000000000 121.760 > 4 122 Sb 0.87500000000000 0.12500000000000 0.37500000000000 121.760 > 4 123 Sb 0.37500000000000 0.62500000000000 0.37500000000000 121.760 > 4 124 Sb 0.87500000000000 0.62500000000000 0.37500000000000 121.760 > 4 125 Sb 0.37500000000000 0.12500000000000 0.87500000000000 121.760 > 4 126 Sb 0.87500000000000 0.12500000000000 0.87500000000000 121.760 > 4 127 Sb 0.37500000000000 0.62500000000000 0.87500000000000 121.760 > 4 128 Sb 0.87500000000000 0.62500000000000 0.87500000000000 121.760 > 4----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 18.7802268 0.0000000 0.0000000 0.0000000 18.7802268 0.0000000 0.0000000 0.0000000 18.7802268-------------------------- Born effective charges -------------------------- 1 Li 1.3081433 0.0000000 0.0000000 0.0000000 1.3081433 0.0000000 0.0000000 0.0000000 1.3081433 2 Li 0.9661091 0.0000000 0.0000000 0.0000000 0.9661091 0.0000000 0.0000000 0.0000000 0.9661091 3 Cu 0.7274034 0.0000000 0.0000000 0.0000000 0.7274034 0.0000000 0.0000000 0.0000000 0.7274034 4 Sb -3.0016559 0.0000000 0.0000000 0.0000000 -3.0016559 0.0000000 0.0000000 0.0000000 -3.0016559----------------------------------------------------------------------------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: 384/384Permutation basis: 3072/3072Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 142Number of blocks in projector: 142Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 82Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 60Use standard eigh solver.Tree of FC basis block matrices:- (142, 138), data: False|-- (60, 60), data: True|-- (82, 78), data: True-----Solver_atoms: 1 -- 128 / 128Time (Solver_compr_matrix_reshape): 0.005Solver_block: 80 / 80 - Time: 0.117Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.123--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 384/384Permutation basis: 3072/3072Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 142Number of blocks in projector: 142Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 82Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 60Use standard eigh solver.Tree of FC basis block matrices:- (142, 138), data: False|-- (60, 60), data: True|-- (82, 78), data: TrueMax 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 2026-01-08 01:45:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 01:45:54]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal 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: F-43m (216)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.123494750000000 3.123494750000000 b 3.123494750000000 0.000000000000000 3.123494750000000 c 3.123494750000000 3.123494750000000 0.000000000000000Atomic positions (fractional): 1 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 3 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 4 Sb 0.25000000000000 0.25000000000000 0.25000000000000 121.760-------------------------------- supercell ---------------------------------Lattice vectors: a 12.493979000000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.493979000000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.493979000000001Atomic positions (fractional): 1 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 1 2 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 1 3 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 1 4 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 1 5 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 1 6 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 1 7 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 1 8 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 1 9 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 9 10 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 9 11 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 9 12 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 9 13 Li 0.25000000000000 0.00000000000000 0.50000000000000 6.941 > 9 14 Li 0.75000000000000 0.00000000000000 0.50000000000000 6.941 > 9 15 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 9 16 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 9 17 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 1 18 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 1 19 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 1 20 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 1 21 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 1 22 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 1 23 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 1 24 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 1 25 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 > 9 26 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 9 27 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 9 28 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 9 29 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 9 30 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 9 31 Li 0.25000000000000 0.75000000000000 0.75000000000000 6.941 > 9 32 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 9 33 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 1 34 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 1 35 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 1 36 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 1 37 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 1 38 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 1 39 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 1 40 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 1 41 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 9 42 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 9 43 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 9 44 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 9 45 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 9 46 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 9 47 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 9 48 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 9 49 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 1 50 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 1 51 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 1 52 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 1 53 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 1 54 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 1 55 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 1 56 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 1 57 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 9 58 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 9 59 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 9 60 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 9 61 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 9 62 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 9 63 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 9 64 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 9 65 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 65 66 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 65 67 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 65 68 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 65 69 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 65 70 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 65 71 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 65 72 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 65 73 Cu 0.00000000000000 0.25000000000000 0.25000000000000 63.546 > 65 74 Cu 0.50000000000000 0.25000000000000 0.25000000000000 63.546 > 65 75 Cu 0.00000000000000 0.75000000000000 0.25000000000000 63.546 > 65 76 Cu 0.50000000000000 0.75000000000000 0.25000000000000 63.546 > 65 77 Cu 0.00000000000000 0.25000000000000 0.75000000000000 63.546 > 65 78 Cu 0.50000000000000 0.25000000000000 0.75000000000000 63.546 > 65 79 Cu 0.00000000000000 0.75000000000000 0.75000000000000 63.546 > 65 80 Cu 0.50000000000000 0.75000000000000 0.75000000000000 63.546 > 65 81 Cu 0.25000000000000 0.00000000000000 0.25000000000000 63.546 > 65 82 Cu 0.75000000000000 0.00000000000000 0.25000000000000 63.546 > 65 83 Cu 0.25000000000000 0.50000000000000 0.25000000000000 63.546 > 65 84 Cu 0.75000000000000 0.50000000000000 0.25000000000000 63.546 > 65 85 Cu 0.25000000000000 0.00000000000000 0.75000000000000 63.546 > 65 86 Cu 0.75000000000000 0.00000000000000 0.75000000000000 63.546 > 65 87 Cu 0.25000000000000 0.50000000000000 0.75000000000000 63.546 > 65 88 Cu 0.75000000000000 0.50000000000000 0.75000000000000 63.546 > 65 89 Cu 0.25000000000000 0.25000000000000 0.00000000000000 63.546 > 65 90 Cu 0.75000000000000 0.25000000000000 0.00000000000000 63.546 > 65 91 Cu 0.25000000000000 0.75000000000000 0.00000000000000 63.546 > 65 92 Cu 0.75000000000000 0.75000000000000 0.00000000000000 63.546 > 65 93 Cu 0.25000000000000 0.25000000000000 0.50000000000000 63.546 > 65 94 Cu 0.75000000000000 0.25000000000000 0.50000000000000 63.546 > 65 95 Cu 0.25000000000000 0.75000000000000 0.50000000000000 63.546 > 65 96 Cu 0.75000000000000 0.75000000000000 0.50000000000000 63.546 > 65 97 Sb 0.12500000000000 0.37500000000000 0.37500000000000 121.760 > 97 98 Sb 0.62500000000000 0.37500000000000 0.37500000000000 121.760 > 97 99 Sb 0.12500000000000 0.87500000000000 0.37500000000000 121.760 > 97 100 Sb 0.62500000000000 0.87500000000000 0.37500000000000 121.760 > 97 101 Sb 0.12500000000000 0.37500000000000 0.87500000000000 121.760 > 97 102 Sb 0.62500000000000 0.37500000000000 0.87500000000000 121.760 > 97 103 Sb 0.12500000000000 0.87500000000000 0.87500000000000 121.760 > 97 104 Sb 0.62500000000000 0.87500000000000 0.87500000000000 121.760 > 97 105 Sb 0.12500000000000 0.12500000000000 0.12500000000000 121.760 > 97 106 Sb 0.62500000000000 0.12500000000000 0.12500000000000 121.760 > 97 107 Sb 0.12500000000000 0.62500000000000 0.12500000000000 121.760 > 97 108 Sb 0.62500000000000 0.62500000000000 0.12500000000000 121.760 > 97 109 Sb 0.12500000000000 0.12500000000000 0.62500000000000 121.760 > 97 110 Sb 0.62500000000000 0.12500000000000 0.62500000000000 121.760 > 97 111 Sb 0.12500000000000 0.62500000000000 0.62500000000000 121.760 > 97 112 Sb 0.62500000000000 0.62500000000000 0.62500000000000 121.760 > 97 113 Sb 0.37500000000000 0.37500000000000 0.12500000000000 121.760 > 97 114 Sb 0.87500000000000 0.37500000000000 0.12500000000000 121.760 > 97 115 Sb 0.37500000000000 0.87500000000000 0.12500000000000 121.760 > 97 116 Sb 0.87500000000000 0.87500000000000 0.12500000000000 121.760 > 97 117 Sb 0.37500000000000 0.37500000000000 0.62500000000000 121.760 > 97 118 Sb 0.87500000000000 0.37500000000000 0.62500000000000 121.760 > 97 119 Sb 0.37500000000000 0.87500000000000 0.62500000000000 121.760 > 97 120 Sb 0.87500000000000 0.87500000000000 0.62500000000000 121.760 > 97 121 Sb 0.37500000000000 0.12500000000000 0.37500000000000 121.760 > 97 122 Sb 0.87500000000000 0.12500000000000 0.37500000000000 121.760 > 97 123 Sb 0.37500000000000 0.62500000000000 0.37500000000000 121.760 > 97 124 Sb 0.87500000000000 0.62500000000000 0.37500000000000 121.760 > 97 125 Sb 0.37500000000000 0.12500000000000 0.87500000000000 121.760 > 97 126 Sb 0.87500000000000 0.12500000000000 0.87500000000000 121.760 > 97 127 Sb 0.37500000000000 0.62500000000000 0.87500000000000 121.760 > 97 128 Sb 0.87500000000000 0.62500000000000 0.87500000000000 121.760 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 18.7802268 0.0000000 0.0000000 0.0000000 18.7802268 0.0000000 0.0000000 0.0000000 18.7802268-------------------------- Born effective charges -------------------------- 1 Li 1.3081433 0.0000000 0.0000000 0.0000000 1.3081433 0.0000000 0.0000000 0.0000000 1.3081433 2 Li 0.9661091 0.0000000 0.0000000 0.0000000 0.9661091 0.0000000 0.0000000 0.0000000 0.9661091 3 Cu 0.7274034 0.0000000 0.0000000 0.0000000 0.7274034 0.0000000 0.0000000 0.0000000 0.7274034 4 Sb -3.0016559 0.0000000 0.0000000 0.0000000 -3.0016559 0.0000000 0.0000000 0.0000000 -3.0016559----------------------------------------------------------------------------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[ 9, 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 (xzy) 0.00000000 (xzy) 0.00000000 (xyz)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): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency 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 01:45:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 01:45:58]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal 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: F-43m (216)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.123494750000000 3.123494750000000 b 3.123494750000000 0.000000000000000 3.123494750000000 c 3.123494750000000 3.123494750000000 0.000000000000000Atomic positions (fractional): 1 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 3 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 4 Sb 0.25000000000000 0.25000000000000 0.25000000000000 121.760-------------------------------- supercell ---------------------------------Lattice vectors: a 12.493979000000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.493979000000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.493979000000001Atomic positions (fractional): 1 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 1 2 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 1 3 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 1 4 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 1 5 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 1 6 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 1 7 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 1 8 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 1 9 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 9 10 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 9 11 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 9 12 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 9 13 Li 0.25000000000000 0.00000000000000 0.50000000000000 6.941 > 9 14 Li 0.75000000000000 0.00000000000000 0.50000000000000 6.941 > 9 15 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 9 16 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 9 17 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 1 18 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 1 19 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 1 20 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 1 21 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 1 22 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 1 23 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 1 24 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 1 25 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 > 9 26 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 9 27 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 9 28 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 9 29 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 9 30 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 9 31 Li 0.25000000000000 0.75000000000000 0.75000000000000 6.941 > 9 32 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 9 33 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 1 34 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 1 35 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 1 36 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 1 37 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 1 38 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 1 39 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 1 40 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 1 41 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 9 42 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 9 43 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 9 44 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 9 45 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 9 46 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 9 47 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 9 48 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 9 49 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 1 50 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 1 51 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 1 52 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 1 53 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 1 54 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 1 55 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 1 56 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 1 57 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 9 58 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 9 59 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 9 60 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 9 61 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 9 62 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 9 63 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 9 64 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 9 65 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 65 66 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 65 67 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 65 68 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 65 69 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 65 70 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 65 71 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 65 72 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 65 73 Cu 0.00000000000000 0.25000000000000 0.25000000000000 63.546 > 65 74 Cu 0.50000000000000 0.25000000000000 0.25000000000000 63.546 > 65 75 Cu 0.00000000000000 0.75000000000000 0.25000000000000 63.546 > 65 76 Cu 0.50000000000000 0.75000000000000 0.25000000000000 63.546 > 65 77 Cu 0.00000000000000 0.25000000000000 0.75000000000000 63.546 > 65 78 Cu 0.50000000000000 0.25000000000000 0.75000000000000 63.546 > 65 79 Cu 0.00000000000000 0.75000000000000 0.75000000000000 63.546 > 65 80 Cu 0.50000000000000 0.75000000000000 0.75000000000000 63.546 > 65 81 Cu 0.25000000000000 0.00000000000000 0.25000000000000 63.546 > 65 82 Cu 0.75000000000000 0.00000000000000 0.25000000000000 63.546 > 65 83 Cu 0.25000000000000 0.50000000000000 0.25000000000000 63.546 > 65 84 Cu 0.75000000000000 0.50000000000000 0.25000000000000 63.546 > 65 85 Cu 0.25000000000000 0.00000000000000 0.75000000000000 63.546 > 65 86 Cu 0.75000000000000 0.00000000000000 0.75000000000000 63.546 > 65 87 Cu 0.25000000000000 0.50000000000000 0.75000000000000 63.546 > 65 88 Cu 0.75000000000000 0.50000000000000 0.75000000000000 63.546 > 65 89 Cu 0.25000000000000 0.25000000000000 0.00000000000000 63.546 > 65 90 Cu 0.75000000000000 0.25000000000000 0.00000000000000 63.546 > 65 91 Cu 0.25000000000000 0.75000000000000 0.00000000000000 63.546 > 65 92 Cu 0.75000000000000 0.75000000000000 0.00000000000000 63.546 > 65 93 Cu 0.25000000000000 0.25000000000000 0.50000000000000 63.546 > 65 94 Cu 0.75000000000000 0.25000000000000 0.50000000000000 63.546 > 65 95 Cu 0.25000000000000 0.75000000000000 0.50000000000000 63.546 > 65 96 Cu 0.75000000000000 0.75000000000000 0.50000000000000 63.546 > 65 97 Sb 0.12500000000000 0.37500000000000 0.37500000000000 121.760 > 97 98 Sb 0.62500000000000 0.37500000000000 0.37500000000000 121.760 > 97 99 Sb 0.12500000000000 0.87500000000000 0.37500000000000 121.760 > 97 100 Sb 0.62500000000000 0.87500000000000 0.37500000000000 121.760 > 97 101 Sb 0.12500000000000 0.37500000000000 0.87500000000000 121.760 > 97 102 Sb 0.62500000000000 0.37500000000000 0.87500000000000 121.760 > 97 103 Sb 0.12500000000000 0.87500000000000 0.87500000000000 121.760 > 97 104 Sb 0.62500000000000 0.87500000000000 0.87500000000000 121.760 > 97 105 Sb 0.12500000000000 0.12500000000000 0.12500000000000 121.760 > 97 106 Sb 0.62500000000000 0.12500000000000 0.12500000000000 121.760 > 97 107 Sb 0.12500000000000 0.62500000000000 0.12500000000000 121.760 > 97 108 Sb 0.62500000000000 0.62500000000000 0.12500000000000 121.760 > 97 109 Sb 0.12500000000000 0.12500000000000 0.62500000000000 121.760 > 97 110 Sb 0.62500000000000 0.12500000000000 0.62500000000000 121.760 > 97 111 Sb 0.12500000000000 0.62500000000000 0.62500000000000 121.760 > 97 112 Sb 0.62500000000000 0.62500000000000 0.62500000000000 121.760 > 97 113 Sb 0.37500000000000 0.37500000000000 0.12500000000000 121.760 > 97 114 Sb 0.87500000000000 0.37500000000000 0.12500000000000 121.760 > 97 115 Sb 0.37500000000000 0.87500000000000 0.12500000000000 121.760 > 97 116 Sb 0.87500000000000 0.87500000000000 0.12500000000000 121.760 > 97 117 Sb 0.37500000000000 0.37500000000000 0.62500000000000 121.760 > 97 118 Sb 0.87500000000000 0.37500000000000 0.62500000000000 121.760 > 97 119 Sb 0.37500000000000 0.87500000000000 0.62500000000000 121.760 > 97 120 Sb 0.87500000000000 0.87500000000000 0.62500000000000 121.760 > 97 121 Sb 0.37500000000000 0.12500000000000 0.37500000000000 121.760 > 97 122 Sb 0.87500000000000 0.12500000000000 0.37500000000000 121.760 > 97 123 Sb 0.37500000000000 0.62500000000000 0.37500000000000 121.760 > 97 124 Sb 0.87500000000000 0.62500000000000 0.37500000000000 121.760 > 97 125 Sb 0.37500000000000 0.12500000000000 0.87500000000000 121.760 > 97 126 Sb 0.87500000000000 0.12500000000000 0.87500000000000 121.760 > 97 127 Sb 0.37500000000000 0.62500000000000 0.87500000000000 121.760 > 97 128 Sb 0.87500000000000 0.62500000000000 0.87500000000000 121.760 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 18.7802268 0.0000000 0.0000000 0.0000000 18.7802268 0.0000000 0.0000000 0.0000000 18.7802268-------------------------- Born effective charges -------------------------- 1 Li 1.3081433 0.0000000 0.0000000 0.0000000 1.3081433 0.0000000 0.0000000 0.0000000 1.3081433 2 Li 0.9661091 0.0000000 0.0000000 0.0000000 0.9661091 0.0000000 0.0000000 0.0000000 0.9661091 3 Cu 0.7274034 0.0000000 0.0000000 0.0000000 0.7274034 0.0000000 0.0000000 0.0000000 0.7274034 4 Sb -3.0016559 0.0000000 0.0000000 0.0000000 -3.0016559 0.0000000 0.0000000 0.0000000 -3.0016559----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000000 (xzy) 0.00000000 (xzy) 0.00000000 (xyz)Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 14 14 14 ]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: 1.06, Number of G-points: 307, Lambda: 0.48Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/104) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 104Calculating Gamma of ph-isotope with tetrahedron methodFrequency 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 3.971 ( -0.000 0.000 0.000) 0.000 3.971 ( -0.000 0.000 0.000) 0.000 3.971 ( -0.000 0.000 0.000) 0.000 7.646 ( 0.000 0.000 0.000) 0.000 7.646 ( 0.000 0.000 0.000) 0.000 7.646 ( 0.000 0.000 0.000) 0.000 11.041 ( -0.000 0.000 -0.000) 0.000 11.041 ( 0.000 0.000 -0.000) 0.000 11.041 ( -0.000 0.000 0.000) 0.000======================= Grid point 1 (2/104) =======================q-point: ( 0.07 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.472 ( -13.238 13.238 13.238) 22.928 0.472 ( -13.238 13.238 13.238) 22.928 0.991 ( -27.927 27.927 27.927) 48.370 3.961 ( 0.592 -0.592 -0.592) 1.025 3.961 ( 0.592 -0.592 -0.592) 1.025 4.089 ( 1.077 -1.077 -1.077) 1.865 7.628 ( 0.973 -0.973 -0.973) 1.686 7.628 ( 0.973 -0.973 -0.973) 1.686 8.631 ( 0.801 -0.801 -0.801) 1.388 11.063 ( -1.239 1.239 1.239) 2.147 11.063 ( -1.239 1.239 1.239) 2.147 11.089 ( -1.580 1.580 1.580) 2.736======================= Grid point 2 (3/104) =======================q-point: ( 0.14 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.893 ( -11.131 11.131 11.131) 19.280 0.893 ( -11.131 11.131 11.131) 19.280 1.881 ( -23.404 23.404 23.404) 40.536 3.928 ( 1.363 -1.363 -1.363) 2.361 3.928 ( 1.363 -1.363 -1.363) 2.361 4.045 ( 1.218 -1.218 -1.218) 2.110 7.585 ( 1.414 -1.414 -1.414) 2.449 7.585 ( 1.414 -1.414 -1.414) 2.449 8.584 ( 2.056 -2.056 -2.056) 3.560 11.122 ( -2.137 2.137 2.137) 3.702 11.122 ( -2.137 2.137 2.137) 3.702 11.188 ( -4.449 4.449 4.449) 7.706======================= Grid point 3 (4/104) =======================q-point: ( 0.21 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.230 ( -8.527 8.527 8.527) 14.769 1.230 ( -8.527 8.527 8.527) 14.769 2.559 ( -15.670 15.670 15.670) 27.141 3.866 ( 2.296 -2.296 -2.296) 3.976 3.866 ( 2.296 -2.296 -2.296) 3.976 4.032 ( -0.881 0.881 0.881) 1.527 7.539 ( 1.152 -1.152 -1.152) 1.996 7.539 ( 1.152 -1.152 -1.152) 1.996 8.490 ( 3.310 -3.310 -3.310) 5.734 11.204 ( -2.611 2.611 2.611) 4.523 11.204 ( -2.611 2.611 2.611) 4.523 11.405 ( -8.168 8.168 8.168) 14.148======================= Grid point 4 (5/104) =======================q-point: ( 0.29 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.482 ( -6.254 6.254 6.254) 10.833 1.482 ( -6.254 6.254 6.254) 10.833 2.954 ( -8.020 8.020 8.020) 13.892 3.772 ( 3.118 -3.118 -3.118) 5.401 3.772 ( 3.118 -3.118 -3.118) 5.401 4.111 ( -3.223 3.223 3.223) 5.583 7.511 ( 0.455 -0.455 -0.455) 0.789 7.511 ( 0.455 -0.455 -0.455) 0.789 8.371 ( 3.380 -3.380 -3.380) 5.854 11.297 ( -2.697 2.697 2.697) 4.671 11.297 ( -2.697 2.697 2.697) 4.671 11.734 ( -10.590 10.590 10.590) 18.343======================= Grid point 5 (6/104) =======================q-point: ( 0.36 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.666 ( -4.503 4.503 4.503) 7.799 1.666 ( -4.503 4.503 4.503) 7.799 3.175 ( -5.638 5.638 5.638) 9.766 3.659 ( 3.310 -3.310 -3.310) 5.733 3.659 ( 3.310 -3.310 -3.310) 5.733 4.199 ( -1.202 1.202 1.202) 2.083 7.507 ( -0.158 0.158 0.158) 0.274 7.507 ( -0.158 0.158 0.158) 0.274 8.274 ( 2.084 -2.084 -2.084) 3.610 11.384 ( -2.316 2.316 2.316) 4.011 11.384 ( -2.316 2.316 2.316) 4.011 12.095 ( -9.916 9.916 9.916) 17.175======================= Grid point 6 (7/104) =======================q-point: ( 0.43 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.789 ( -2.599 2.599 2.599) 4.502 1.789 ( -2.599 2.599 2.599) 4.502 3.361 ( -4.934 4.934 4.934) 8.545 3.559 ( 2.272 -2.272 -2.272) 3.935 3.559 ( 2.272 -2.272 -2.272) 3.935 4.183 ( 1.724 -1.724 -1.724) 2.986 7.516 ( -0.294 0.294 0.294) 0.510 7.516 ( -0.294 0.294 0.294) 0.510 8.228 ( 0.694 -0.694 -0.694) 1.203 11.449 ( -1.369 1.369 1.369) 2.372 11.449 ( -1.369 1.369 1.369) 2.372 12.376 ( -5.968 5.968 5.968) 10.336======================= Grid point 7 (8/104) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.835 ( -0.000 0.000 0.000) 0.000 1.835 ( -0.000 0.000 0.000) 0.000 3.461 ( 0.000 -0.000 -0.000) 0.000 3.518 ( -0.000 0.000 0.000) 0.000 3.518 ( -0.000 0.000 0.000) 0.000 4.138 ( -0.000 0.000 0.000) 0.000 7.522 ( -0.000 0.000 0.000) 0.000 7.522 ( -0.000 0.000 0.000) 0.000 8.218 ( -0.000 0.000 0.000) 0.000 11.473 ( -0.000 0.000 0.000) 0.000 11.473 ( -0.000 0.000 0.000) 0.000 12.481 ( -0.000 0.000 0.000) 0.000======================= Grid point 16 (9/104) =======================q-point: ( 0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.748 ( -0.000 0.000 31.638) 31.638 0.748 ( -0.000 0.000 31.638) 31.638 0.888 ( -0.000 0.000 37.737) 37.737 3.912 ( 0.000 -0.000 -5.037) 5.037 3.912 ( 0.000 -0.000 -5.037) 5.037 4.146 ( -0.000 0.000 3.089) 3.089 7.630 ( 0.000 -0.000 -1.316) 1.316 7.630 ( 0.000 -0.000 -1.316) 1.316 8.660 ( -0.000 0.000 1.339) 1.339 11.066 ( -0.000 0.000 0.102) 0.102 11.070 ( -0.000 0.000 2.443) 2.443 11.070 ( -0.000 0.000 2.443) 2.443======================= Grid point 17 (10/104) =======================q-point: ( 0.14 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.917 ( 5.067 -5.067 28.224) 29.119 1.119 ( -1.670 1.670 28.149) 28.248 1.668 ( -20.670 20.670 28.946) 41.139 3.847 ( -0.380 0.380 -7.145) 7.165 3.884 ( -2.889 2.889 -6.747) 7.888 4.143 ( 3.587 -3.587 4.514) 6.791 7.592 ( 1.416 -1.416 -1.908) 2.766 7.601 ( 0.935 -0.935 -1.740) 2.186 8.643 ( 2.741 -2.741 1.443) 4.136 11.066 ( -1.283 1.283 -0.254) 1.832 11.116 ( -1.057 1.057 3.292) 3.615 11.167 ( -3.818 3.818 4.379) 6.952======================= Grid point 18 (11/104) =======================q-point: ( 0.21 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.149 ( -0.285 0.285 20.307) 20.311 1.445 ( -0.824 0.824 23.396) 23.425 2.380 ( -16.636 16.636 18.847) 30.145 3.767 ( -0.459 0.459 -8.535) 8.560 3.890 ( -3.512 3.512 -4.476) 6.686 4.099 ( 4.725 -4.725 5.006) 8.349 7.535 ( 1.170 -1.170 -2.525) 3.019 7.555 ( 1.164 -1.164 -1.773) 2.420 8.571 ( 4.552 -4.552 0.818) 6.489 11.118 ( -3.854 3.854 -1.188) 5.578 11.188 ( -1.761 1.761 3.595) 4.374 11.348 ( -6.182 6.182 7.676) 11.634======================= Grid point 19 (12/104) =======================q-point: ( 0.29 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.374 ( -1.806 1.806 14.599) 14.821 1.686 ( 0.613 -0.613 18.395) 18.415 2.833 ( -10.067 10.067 7.698) 16.184 3.675 ( -0.172 0.172 -8.602) 8.606 3.923 ( 1.323 -1.323 1.912) 2.675 4.079 ( -0.319 0.319 3.820) 3.847 7.488 ( 0.061 -0.061 -3.045) 3.046 7.514 ( 0.623 -0.623 -1.530) 1.765 8.462 ( 5.461 -5.461 0.737) 7.758 11.205 ( -4.975 4.975 -1.821) 7.268 11.274 ( -2.148 2.148 3.416) 4.571 11.625 ( -9.253 9.253 9.432) 16.130======================= Grid point 20 (13/104) =======================q-point: ( 0.36 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.567 ( -2.195 2.195 11.309) 11.728 1.839 ( 1.708 -1.708 12.901) 13.126 3.073 ( -7.239 7.239 2.627) 10.569 3.585 ( 0.229 -0.229 -6.601) 6.609 3.850 ( 6.803 -6.803 3.837) 10.358 4.177 ( -2.628 2.628 2.842) 4.679 7.464 ( -1.264 1.264 -3.651) 4.065 7.494 ( -0.275 0.275 -1.232) 1.293 8.356 ( 4.779 -4.779 1.775) 6.988 11.296 ( -4.975 4.975 -2.436) 7.446 11.360 ( -2.160 2.160 2.788) 4.135 11.961 ( -10.631 10.631 8.104) 17.079======================= Grid point 21 (14/104) =======================q-point: ( 0.43 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.736 ( -2.025 2.025 9.867) 10.275 1.901 ( 2.428 -2.428 6.138) 7.033 3.265 ( -7.034 7.034 2.581) 10.277 3.526 ( 0.251 -0.251 -2.101) 2.131 3.726 ( 7.312 -7.312 3.354) 10.872 4.213 ( 1.277 -1.277 0.606) 1.905 7.458 ( -2.202 2.202 -4.446) 5.428 7.496 ( -0.903 0.903 -1.084) 1.675 8.291 ( 3.298 -3.298 3.070) 5.583 11.370 ( -4.296 4.296 -3.433) 6.978 11.431 ( -1.629 1.629 1.683) 2.853 12.260 ( -8.762 8.762 3.808) 12.964======================= Grid point 22 (15/104) =======================q-point: ( 0.50 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.866 ( 2.990 -2.990 -1.345) 4.437 1.879 ( -0.445 0.445 9.736) 9.757 3.422 ( -3.600 3.600 0.896) 5.169 3.534 ( -0.280 0.280 3.567) 3.589 3.605 ( 5.522 -5.522 1.880) 8.033 4.170 ( 2.116 -2.116 1.302) 3.263 7.457 ( -2.502 2.502 -5.341) 6.407 7.505 ( -0.901 0.901 -1.124) 1.699 8.269 ( 2.236 -2.236 3.831) 4.967 11.408 ( -3.102 3.102 -4.865) 6.551 11.468 ( -0.548 0.548 0.248) 0.813 12.421 ( -4.031 4.031 -2.039) 6.055======================= Grid point 23 (16/104) =======================q-point: (-0.43 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.743 ( 3.203 -3.203 -7.265) 8.562 1.968 ( 3.177 -3.177 10.740) 11.642 3.383 ( 3.562 -3.562 -6.215) 8.000 3.559 ( 1.330 -1.330 3.424) 3.906 3.615 ( -0.891 0.891 7.560) 7.665 4.184 ( -0.499 0.499 3.477) 3.548 7.450 ( -2.521 2.521 -5.831) 6.834 7.508 ( -0.475 0.475 -1.186) 1.363 8.273 ( 1.577 -1.577 4.597) 5.110 11.399 ( -1.730 1.730 -6.458) 6.906 11.460 ( 0.786 -0.786 -1.091) 1.558 12.390 ( 1.969 -1.969 -7.319) 7.831======================= Grid point 24 (17/104) =======================q-point: (-0.36 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.566 ( 3.078 -3.078 -10.643) 11.499 1.974 ( 7.957 -7.957 12.555) 16.860 3.200 ( 4.115 -4.115 -8.615) 10.396 3.594 ( -0.763 0.763 3.706) 3.860 3.734 ( -1.096 1.096 8.668) 8.805 4.215 ( 0.875 -0.875 0.536) 1.348 7.445 ( -2.673 2.673 -5.126) 6.369 7.502 ( -0.190 0.190 -1.034) 1.068 8.308 ( 0.547 -0.547 6.011) 6.061 11.343 ( -0.649 0.649 -7.836) 7.889 11.410 ( 1.950 -1.950 -1.885) 3.340 12.180 ( 7.242 -7.242 -9.946) 14.277======================= Grid point 25 (18/104) =======================q-point: (-0.29 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.362 ( 3.341 -3.341 -12.269) 13.148 1.892 ( 12.543 -12.543 14.049) 22.628 3.004 ( 4.811 -4.811 -9.122) 11.380 3.672 ( -2.553 2.553 2.906) 4.635 3.851 ( -0.814 0.814 7.592) 7.678 4.140 ( 3.410 -3.410 -4.153) 6.364 7.460 ( -2.863 2.863 -3.107) 5.104 7.499 ( -0.462 0.462 -0.584) 0.876 8.388 ( -0.800 0.800 7.232) 7.320 11.255 ( -0.121 0.121 -8.692) 8.694 11.333 ( 2.692 -2.692 -1.997) 4.300 11.865 ( 10.144 -10.144 -8.742) 16.799======================= Grid point 26 (19/104) =======================q-point: (-0.21 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.127 ( 4.835 -4.835 -12.754) 14.471 1.720 ( 16.629 -16.629 14.107) 27.423 2.713 ( 11.319 -11.319 -12.274) 20.171 3.763 ( -2.723 2.723 1.665) 4.195 3.938 ( -0.247 0.247 5.366) 5.378 4.020 ( 1.120 -1.120 -4.798) 5.053 7.504 ( -2.783 2.783 -0.801) 4.016 7.513 ( -1.185 1.185 -0.049) 1.676 8.497 ( -1.447 1.447 6.578) 6.889 11.157 ( -0.038 0.038 -8.349) 8.349 11.246 ( 2.998 -2.998 -1.616) 4.537 11.551 ( 10.048 -10.048 -4.602) 14.937======================= Grid point 27 (20/104) =======================q-point: (-0.14 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.848 ( 7.703 -7.703 -10.753) 15.307 1.450 ( 20.043 -20.043 11.851) 30.723 2.180 ( 21.377 -21.377 -14.413) 33.491 3.825 ( -2.517 2.517 -0.735) 3.635 3.983 ( 0.302 -0.302 2.710) 2.744 4.010 ( -2.593 2.593 -0.956) 3.789 7.550 ( -1.834 1.834 0.216) 2.603 7.563 ( -2.333 2.333 0.504) 3.337 8.588 ( -1.113 1.113 3.712) 4.032 11.078 ( -0.124 0.124 -5.312) 5.315 11.163 ( 2.891 -2.891 -0.946) 4.197 11.314 ( 7.798 -7.798 -0.987) 11.072======================= Grid point 28 (21/104) =======================q-point: (-0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 427Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.558 ( 10.819 -10.819 0.000) 15.300 1.053 ( 21.928 -21.928 0.000) 31.011 1.484 ( 29.165 -29.165 0.000) 41.245 3.881 ( -2.993 2.993 0.000) 4.233 3.988 ( 0.561 -0.561 0.000) 0.793 4.069 ( -2.177 2.177 0.000) 3.079 7.596 ( -1.877 1.877 0.000) 2.654 7.612 ( -1.541 1.541 0.000) 2.179 8.629 ( -0.663 0.663 0.000) 0.937 11.050 ( -0.099 0.099 0.000) 0.140 11.097 ( 2.308 -2.308 0.000) 3.263 11.165 ( 4.993 -4.993 0.000) 7.061======================= Grid point 31 (22/104) =======================q-point: ( 0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.421 ( -0.000 0.000 26.534) 26.534 1.421 ( -0.000 0.000 26.534) 26.534 1.705 ( -0.000 0.000 33.285) 33.285 3.752 ( 0.000 -0.000 -8.530) 8.530 3.752 ( 0.000 -0.000 -8.530) 8.530 4.238 ( -0.000 0.000 4.634) 4.634 7.587 ( 0.000 -0.000 -2.423) 2.423 7.587 ( 0.000 -0.000 -2.423) 2.423 8.699 ( -0.000 0.000 1.836) 1.836 11.066 ( 0.000 -0.000 -0.206) 0.206 11.147 ( -0.000 0.000 4.198) 4.198 11.147 ( -0.000 0.000 4.198) 4.198======================= Grid point 32 (23/104) =======================q-point: ( 0.21 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.558 ( 8.363 -8.363 26.066) 28.624 1.700 ( 0.042 -0.042 21.680) 21.680 2.265 ( -12.908 12.908 22.593) 29.046 3.657 ( -0.376 0.376 -8.663) 8.680 3.710 ( -4.726 4.726 -7.377) 9.954 4.255 ( 3.091 -3.091 4.846) 6.526 7.537 ( 1.465 -1.465 -2.913) 3.575 7.549 ( 0.601 -0.601 -2.780) 2.907 8.682 ( 3.104 -3.104 1.791) 4.741 11.054 ( -0.410 0.410 -0.886) 1.059 11.207 ( -0.733 0.733 4.528) 4.645 11.279 ( -5.809 5.809 5.265) 9.757======================= Grid point 33 (24/104) =======================q-point: ( 0.29 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.678 ( 6.223 -6.223 23.715) 25.295 1.903 ( 0.868 -0.868 15.250) 15.300 2.695 ( -9.037 9.037 8.080) 15.121 3.576 ( -0.468 0.468 -6.811) 6.843 3.813 ( -7.979 7.979 -0.953) 11.324 4.218 ( 4.634 -4.634 4.923) 8.196 7.465 ( 1.374 -1.374 -3.654) 4.139 7.503 ( 0.519 -0.519 -2.813) 2.907 8.607 ( 5.127 -5.127 2.000) 7.522 11.076 ( -3.172 3.172 -2.518) 5.144 11.280 ( -1.178 1.178 4.266) 4.580 11.513 ( -8.521 8.521 6.492) 13.688======================= Grid point 34 (25/104) =======================q-point: ( 0.36 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.807 ( 5.036 -5.036 21.373) 22.528 2.006 ( 1.747 -1.747 8.068) 8.438 2.913 ( -7.661 7.661 0.019) 10.834 3.528 ( -0.227 0.227 -2.707) 2.726 3.965 ( -1.794 1.794 1.900) 3.170 4.191 ( 1.397 -1.397 5.286) 5.643 7.398 ( 0.177 -0.177 -4.764) 4.770 7.467 ( -0.191 0.191 -2.620) 2.634 8.508 ( 5.612 -5.612 2.947) 8.466 11.133 ( -4.995 4.995 -4.394) 8.319 11.354 ( -1.391 1.391 3.494) 4.010 11.801 ( -10.129 10.129 5.676) 15.408======================= Grid point 35 (26/104) =======================q-point: ( 0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.936 ( 4.067 -4.067 19.341) 20.178 2.008 ( 2.609 -2.609 1.042) 3.834 3.099 ( -8.878 8.878 0.232) 12.557 3.530 ( -0.024 0.024 2.677) 2.678 3.915 ( 5.893 -5.893 1.126) 8.410 4.252 ( -0.032 0.032 3.798) 3.798 7.350 ( -1.358 1.358 -6.042) 6.340 7.453 ( -1.057 1.057 -2.356) 2.790 8.430 ( 4.715 -4.715 4.249) 7.907 11.194 ( -5.533 5.533 -6.279) 10.033 11.419 ( -1.247 1.247 2.267) 2.872 12.080 ( -9.650 9.650 2.213) 13.825======================= Grid point 36 (27/104) =======================q-point: ( 0.50 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.916 ( 3.611 -3.611 -4.395) 6.737 2.064 ( 3.146 -3.146 17.369) 17.930 3.309 ( -7.674 7.674 1.462) 10.951 3.590 ( -0.181 0.181 7.123) 7.128 3.763 ( 6.961 -6.961 -0.907) 9.887 4.258 ( 2.657 -2.657 3.776) 5.327 7.319 ( -2.520 2.520 -7.305) 8.128 7.458 ( -1.512 1.512 -2.136) 3.023 8.391 ( 3.516 -3.516 5.216) 7.207 11.234 ( -5.061 5.061 -8.174) 10.865 11.458 ( -0.618 0.618 0.758) 1.157 12.268 ( -6.590 6.590 -2.646) 9.688======================= Grid point 37 (28/104) =======================q-point: (-0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.753 ( 4.486 -4.486 -7.303) 9.674 2.184 ( 3.053 -3.053 15.615) 16.201 3.391 ( 1.700 -1.700 -4.457) 5.064 3.638 ( 2.102 -2.102 1.909) 3.532 3.693 ( -0.533 0.533 8.959) 8.990 4.252 ( 2.041 -2.041 5.455) 6.172 7.297 ( -3.249 3.249 -8.048) 9.267 7.469 ( -1.354 1.354 -1.925) 2.716 8.386 ( 2.571 -2.571 6.022) 7.034 11.235 ( -3.971 3.971 -9.911) 11.391 11.462 ( 0.373 -0.373 -0.611) 0.807 12.309 ( -1.683 1.683 -6.737) 7.145======================= Grid point 38 (29/104) =======================q-point: (-0.36 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.555 ( 4.932 -4.932 -7.997) 10.612 2.272 ( 4.563 -4.563 14.685) 16.040 3.199 ( 5.276 -5.276 -9.508) 12.087 3.666 ( 0.874 -0.874 5.485) 5.622 3.809 ( -0.788 0.788 8.238) 8.314 4.267 ( 2.095 -2.095 3.292) 4.429 7.290 ( -4.044 4.044 -7.260) 9.242 7.474 ( -0.900 0.900 -1.565) 2.017 8.412 ( 1.579 -1.579 7.002) 7.350 11.191 ( -2.747 2.747 -10.909) 11.580 11.429 ( 1.410 -1.410 -1.370) 2.419 12.199 ( 3.556 -3.556 -8.127) 9.558======================= Grid point 39 (30/104) =======================q-point: (-0.29 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.352 ( 5.208 -5.208 -7.251) 10.336 2.299 ( 8.025 -8.025 14.425) 18.355 2.983 ( 3.642 -3.642 -10.121) 11.356 3.713 ( 0.585 -0.585 6.008) 6.065 3.909 ( -0.805 0.805 5.915) 6.023 4.195 ( 4.996 -4.996 -2.218) 7.405 7.323 ( -4.812 4.812 -4.662) 8.248 7.477 ( -0.670 0.670 -0.968) 1.355 8.472 ( 0.392 -0.392 7.206) 7.227 11.119 ( -1.748 1.748 -10.116) 10.414 11.371 ( 2.246 -2.246 -1.357) 3.454 11.983 ( 7.547 -7.547 -6.272) 12.379======================= Grid point 40 (31/104) =======================q-point: (-0.21 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.153 ( 5.964 -5.964 -5.144) 9.880 2.215 ( 12.707 -12.707 11.397) 21.279 2.783 ( 5.354 -5.354 -8.543) 11.415 3.779 ( -0.501 0.501 5.411) 5.457 3.976 ( -0.563 0.563 2.959) 3.064 4.016 ( 5.174 -5.174 -5.701) 9.276 7.399 ( -4.811 4.811 -1.662) 7.004 7.487 ( -0.919 0.919 -0.324) 1.339 8.546 ( -0.496 0.496 4.826) 4.877 11.054 ( -1.065 1.065 -6.340) 6.516 11.300 ( 2.809 -2.809 -0.798) 4.052 11.733 ( 9.374 -9.374 -2.723) 13.534======================= Grid point 41 (32/104) =======================q-point: (-0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 428Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.968 ( 7.297 -7.297 0.000) 10.320 1.951 ( 16.689 -16.689 0.000) 23.602 2.511 ( 14.014 -14.014 0.000) 19.819 3.812 ( 1.044 -1.044 0.000) 1.476 3.933 ( -2.152 2.152 0.000) 3.043 4.001 ( -0.135 0.135 0.000) 0.190 7.492 ( -3.860 3.860 0.000) 5.458 7.512 ( -1.454 1.454 0.000) 2.057 8.591 ( -0.826 0.826 0.000) 1.169 11.035 ( -0.615 0.615 0.000) 0.869 11.227 ( 3.069 -3.069 0.000) 4.341 11.504 ( 9.219 -9.219 0.000) 13.037======================= Grid point 46 (33/104) =======================q-point: ( 0.21 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.920 ( -0.000 0.000 15.850) 15.850 1.920 ( -0.000 0.000 15.850) 15.850 2.400 ( -0.000 0.000 27.412) 27.412 3.562 ( 0.000 -0.000 -6.726) 6.726 3.562 ( 0.000 -0.000 -6.726) 6.726 4.339 ( -0.000 0.000 3.756) 3.756 7.519 ( 0.000 -0.000 -3.554) 3.554 7.519 ( 0.000 -0.000 -3.554) 3.554 8.736 ( -0.000 0.000 1.206) 1.206 11.054 ( 0.000 -0.000 -0.884) 0.884 11.254 ( -0.000 0.000 4.992) 4.992 11.254 ( -0.000 0.000 4.992) 4.992======================= Grid point 47 (34/104) =======================q-point: ( 0.29 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.032 ( 2.393 -2.393 13.086) 13.517 2.051 ( 0.334 -0.334 7.467) 7.482 2.690 ( -0.582 0.582 15.520) 15.542 3.512 ( -0.307 0.307 -2.285) 2.326 3.613 ( -8.089 8.089 0.285) 11.444 4.347 ( 2.429 -2.429 2.834) 4.453 7.457 ( 1.460 -1.460 -4.160) 4.644 7.472 ( 0.214 -0.214 -3.966) 3.977 8.716 ( 2.596 -2.596 1.041) 3.816 11.024 ( 0.594 -0.594 -1.682) 1.880 11.316 ( -0.353 0.353 4.839) 4.865 11.398 ( -6.620 6.620 5.010) 10.618======================= Grid point 48 (35/104) =======================q-point: ( 0.36 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.078 ( 0.527 -0.527 -0.630) 0.976 2.143 ( 1.525 -1.525 14.249) 14.411 2.796 ( -0.846 0.846 4.268) 4.432 3.524 ( -0.228 0.228 3.174) 3.191 3.861 ( -8.525 8.525 4.374) 12.825 4.307 ( 3.198 -3.198 2.569) 5.201 7.367 ( 1.695 -1.695 -4.876) 5.434 7.425 ( -0.182 0.182 -3.950) 3.958 8.653 ( 4.113 -4.113 1.819) 6.095 11.005 ( -1.599 1.599 -3.587) 4.240 11.377 ( -0.488 0.488 4.119) 4.177 11.636 ( -9.004 9.004 4.170) 13.399======================= Grid point 49 (36/104) =======================q-point: ( 0.43 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.022 ( 0.881 -0.881 -5.923) 6.053 2.276 ( 3.211 -3.211 17.750) 18.322 2.899 ( -6.387 6.387 0.851) 9.073 3.589 ( 0.018 -0.018 7.411) 7.411 3.993 ( 0.433 -0.433 -0.039) 0.613 4.300 ( 0.149 -0.149 3.962) 3.967 7.276 ( 0.829 -0.829 -5.679) 5.799 7.395 ( -1.015 1.015 -3.561) 3.839 8.582 ( 4.355 -4.355 3.234) 6.957 11.011 ( -3.542 3.542 -5.990) 7.809 11.429 ( -0.452 0.452 2.930) 2.999 11.883 ( -9.236 9.236 1.647) 13.165======================= Grid point 50 (37/104) =======================q-point: ( 0.50 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.910 ( 1.840 -1.840 -8.044) 8.455 2.391 ( 5.349 -5.349 19.342) 20.769 3.109 ( -10.254 10.254 1.180) 14.549 3.686 ( 0.101 -0.101 9.386) 9.387 3.881 ( 5.834 -5.834 -4.132) 9.228 4.349 ( 0.585 -0.585 4.450) 4.526 7.202 ( -0.448 0.448 -6.523) 6.554 7.391 ( -1.779 1.779 -2.961) 3.885 8.534 ( 3.724 -3.724 4.535) 6.950 11.022 ( -4.432 4.432 -8.299) 10.400 11.462 ( -0.148 0.148 1.457) 1.472 12.077 ( -7.519 7.519 -1.866) 10.797======================= Grid point 51 (38/104) =======================q-point: (-0.43 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.759 ( 3.260 -3.260 -7.761) 9.027 2.478 ( 5.596 -5.596 17.947) 19.615 3.322 ( -5.351 5.351 -1.006) 7.634 3.691 ( 4.099 -4.099 -4.418) 7.289 3.791 ( 0.011 -0.011 8.994) 8.994 4.374 ( 2.033 -2.033 5.623) 6.316 7.147 ( -1.670 1.670 -7.089) 7.472 7.405 ( -2.016 2.016 -2.284) 3.653 8.515 ( 2.829 -2.829 5.363) 6.691 11.019 ( -4.291 4.291 -9.876) 11.591 11.467 ( 0.426 -0.426 0.100) 0.610 12.174 ( -4.141 4.141 -4.636) 7.469======================= Grid point 53 (39/104) =======================q-point: (-0.36 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.589 ( 4.619 -4.619 -5.962) 8.844 2.547 ( 5.029 -5.029 15.302) 16.874 3.220 ( 5.836 -5.836 -9.740) 12.767 3.697 ( -2.758 2.758 2.633) 4.706 3.884 ( -0.172 0.172 6.706) 6.710 4.382 ( 3.048 -3.048 4.976) 6.584 7.124 ( -3.152 3.152 -6.243) 7.671 7.426 ( -1.689 1.689 -1.545) 2.845 8.525 ( 1.822 -1.822 5.511) 6.084 10.995 ( -3.522 3.522 -9.649) 10.859 11.446 ( 1.107 -1.107 -0.657) 1.698 12.163 ( 0.095 -0.095 -5.141) 5.142======================= Grid point 54 (40/104) =======================q-point: (-0.29 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.418 ( 5.559 -5.559 -3.356) 8.548 2.592 ( 5.012 -5.012 11.926) 13.873 2.966 ( 5.333 -5.333 -9.859) 12.413 3.774 ( -0.769 0.769 2.998) 3.189 3.949 ( -0.407 0.407 3.404) 3.452 4.320 ( 5.866 -5.866 1.192) 8.381 7.159 ( -4.880 4.880 -3.350) 7.671 7.446 ( -1.171 1.171 -0.730) 1.810 8.552 ( 0.775 -0.775 4.015) 4.162 10.970 ( -2.614 2.614 -6.334) 7.334 11.405 ( 1.752 -1.752 -0.613) 2.552 12.063 ( 4.180 -4.180 -3.173) 6.709======================= Grid point 55 (41/104) =======================q-point: (-0.21 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 427Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.264 ( 6.046 -6.046 0.000) 8.550 2.529 ( 8.327 -8.327 0.000) 11.776 2.805 ( 2.744 -2.744 0.000) 3.880 3.803 ( -0.314 0.314 0.000) 0.444 3.980 ( -0.593 0.593 0.000) 0.839 4.152 ( 8.312 -8.312 0.000) 11.755 7.265 ( -5.668 5.668 0.000) 8.016 7.465 ( -0.868 0.868 0.000) 1.227 8.569 ( 0.004 -0.004 0.000) 0.006 10.982 ( -1.819 1.819 0.000) 2.573 11.354 ( 2.331 -2.331 0.000) 3.296 11.911 ( 7.368 -7.368 0.000) 10.420======================= Grid point 62 (42/104) =======================q-point: ( 0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.083 ( 0.000 -0.000 -2.065) 2.065 2.083 ( 0.000 -0.000 -2.065) 2.065 2.958 ( -0.000 0.000 21.506) 21.506 3.517 ( -0.000 0.000 3.672) 3.672 3.517 ( -0.000 0.000 3.672) 3.672 4.393 ( -0.000 0.000 0.732) 0.732 7.424 ( 0.000 -0.000 -4.746) 4.746 7.424 ( 0.000 -0.000 -4.746) 4.746 8.749 ( 0.000 -0.000 -0.071) 0.071 11.026 ( 0.000 -0.000 -1.459) 1.459 11.368 ( -0.000 0.000 4.859) 4.859 11.368 ( -0.000 0.000 4.859) 4.859======================= Grid point 63 (43/104) =======================q-point: ( 0.36 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.021 ( -0.401 0.401 -8.750) 8.768 2.091 ( -6.081 6.081 -6.406) 10.723 3.055 ( 8.727 -8.727 16.884) 20.914 3.587 ( -0.066 0.066 7.909) 7.909 3.722 ( -8.945 8.945 7.717) 14.819 4.373 ( 1.545 -1.545 -0.688) 2.291 7.349 ( 1.461 -1.461 -5.092) 5.495 7.369 ( -0.202 0.202 -4.921) 4.930 8.727 ( 1.582 -1.582 -0.086) 2.239 10.981 ( 1.708 -1.708 -2.001) 3.137 11.421 ( 0.021 -0.021 4.294) 4.294 11.502 ( -6.247 6.247 3.927) 9.668======================= Grid point 64 (44/104) =======================q-point: ( 0.43 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.920 ( -0.936 0.936 -11.082) 11.160 2.239 ( -11.816 11.816 -3.614) 17.097 3.038 ( 8.208 -8.208 15.848) 19.645 3.690 ( 0.019 -0.019 9.560) 9.560 3.959 ( -4.238 4.238 3.036) 6.719 4.332 ( 0.551 -0.551 -0.218) 0.809 7.250 ( 1.945 -1.945 -5.048) 5.749 7.327 ( -0.890 0.890 -4.420) 4.596 8.685 ( 2.355 -2.355 0.961) 3.466 10.921 ( 0.573 -0.573 -3.513) 3.605 11.463 ( 0.197 -0.197 3.255) 3.267 11.704 ( -7.959 7.959 1.918) 11.419======================= Grid point 65 (45/104) =======================q-point: ( 0.50 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.817 ( -0.676 0.676 -10.101) 10.146 2.519 ( -11.513 11.513 3.433) 16.639 3.061 ( 4.100 -4.100 13.389) 14.590 3.797 ( 0.106 -0.106 9.195) 9.196 3.941 ( 3.971 -3.971 -4.801) 7.388 4.370 ( -2.064 2.064 2.243) 3.681 7.152 ( 1.582 -1.582 -4.765) 5.264 7.313 ( -1.766 1.766 -3.411) 4.227 8.647 ( 2.500 -2.500 2.328) 4.233 10.876 ( -1.039 1.039 -5.368) 5.566 11.485 ( 0.455 -0.455 1.930) 2.034 11.891 ( -7.411 7.411 -0.552) 10.495======================= Grid point 66 (46/104) =======================q-point: ( 0.57 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.718 ( 0.669 -0.669 -7.216) 7.278 2.767 ( -1.010 1.010 12.047) 12.132 3.176 ( -4.441 4.441 5.242) 8.180 3.734 ( 6.027 -6.027 -8.239) 11.855 3.889 ( 0.200 -0.200 7.149) 7.155 4.439 ( -0.992 0.992 3.047) 3.354 7.072 ( 0.799 -0.799 -4.367) 4.511 7.328 ( -2.344 2.344 -2.192) 3.975 8.625 ( 2.234 -2.234 3.139) 4.454 10.845 ( -2.180 2.180 -6.346) 7.055 11.486 ( 0.779 -0.779 0.674) 1.292 12.023 ( -5.491 5.491 -2.244) 8.084======================= Grid point 67 (47/104) =======================q-point: (-0.36 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.619 ( 2.642 -2.642 -3.579) 5.173 2.846 ( 5.710 -5.710 12.860) 15.185 3.226 ( 2.938 -2.938 -6.895) 8.050 3.617 ( -3.591 3.591 -1.446) 5.280 3.947 ( 0.233 -0.233 3.818) 3.832 4.477 ( 0.813 -0.813 2.661) 2.899 7.025 ( -0.651 0.651 -3.053) 3.189 7.365 ( -2.326 2.326 -1.014) 3.442 8.613 ( 1.741 -1.741 2.583) 3.568 10.835 ( -2.733 2.733 -4.850) 6.202 11.467 ( 1.099 -1.099 -0.050) 1.555 12.091 ( -2.664 2.664 -2.092) 4.310======================= Grid point 68 (48/104) =======================q-point: (-0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 428Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.516 ( 4.505 -4.505 0.000) 6.370 2.798 ( 5.850 -5.850 0.000) 8.273 3.032 ( 6.509 -6.509 0.000) 9.206 3.731 ( -4.315 4.315 0.000) 6.103 3.965 ( 0.035 -0.035 0.000) 0.049 4.445 ( 3.631 -3.631 0.000) 5.136 7.046 ( -2.996 2.996 0.000) 4.238 7.407 ( -1.819 1.819 0.000) 2.573 8.597 ( 1.184 -1.184 0.000) 1.674 10.870 ( -2.877 2.877 0.000) 4.069 11.438 ( 1.390 -1.390 0.000) 1.965 12.101 ( 0.671 -0.671 0.000) 0.949======================= Grid point 77 (49/104) =======================q-point: ( 0.36 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.886 ( 0.000 -0.000 -12.887) 12.887 1.886 ( 0.000 -0.000 -12.887) 12.887 3.389 ( -0.000 0.000 16.286) 16.286 3.689 ( -0.000 0.000 9.566) 9.566 3.689 ( -0.000 0.000 9.566) 9.566 4.367 ( 0.000 -0.000 -3.024) 3.024 7.308 ( 0.000 -0.000 -5.171) 5.171 7.308 ( 0.000 -0.000 -5.171) 5.171 8.735 ( 0.000 -0.000 -1.040) 1.040 10.991 ( 0.000 -0.000 -1.489) 1.489 11.470 ( -0.000 0.000 3.877) 3.877 11.470 ( -0.000 0.000 3.877) 3.877======================= Grid point 78 (50/104) =======================q-point: ( 0.43 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.750 ( -1.361 1.361 -12.808) 12.951 1.865 ( -10.876 10.876 -10.961) 18.887 3.432 ( 8.514 -8.514 15.380) 19.533 3.797 ( -0.055 0.055 8.957) 8.958 3.894 ( -5.524 5.524 6.161) 9.949 4.318 ( 0.282 -0.282 -3.805) 3.826 7.235 ( 1.332 -1.332 -4.569) 4.943 7.258 ( -0.592 0.592 -4.516) 4.593 8.716 ( 0.560 -0.560 -0.722) 1.072 10.939 ( 2.647 -2.647 -1.554) 4.053 11.506 ( 0.326 -0.326 2.976) 3.011 11.575 ( -5.181 5.181 2.445) 7.725======================= Grid point 79 (51/104) =======================q-point: ( 0.50 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.664 ( -2.341 2.341 -9.512) 10.072 2.123 ( -18.473 18.473 -4.722) 26.549 3.412 ( 8.450 -8.450 15.321) 19.430 3.891 ( -0.096 0.096 6.948) 6.950 3.960 ( 1.986 -1.986 -3.361) 4.380 4.317 ( -3.065 3.065 -0.578) 4.372 7.151 ( 1.973 -1.973 -3.315) 4.334 7.237 ( -1.461 1.461 -3.130) 3.750 8.698 ( 0.780 -0.780 0.229) 1.126 10.855 ( 2.546 -2.546 -2.115) 4.176 11.521 ( 0.715 -0.715 1.802) 2.067 11.731 ( -6.506 6.506 0.555) 9.218======================= Grid point 80 (52/104) =======================q-point: ( 0.57 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.634 ( -1.823 1.823 -4.686) 5.349 2.539 ( -18.816 18.816 -0.101) 26.611 3.389 ( 7.887 -7.887 12.468) 16.729 3.780 ( 6.332 -6.332 -8.186) 12.132 3.955 ( 0.002 -0.002 3.845) 3.845 4.404 ( -3.555 3.555 0.737) 5.081 7.073 ( 2.092 -2.092 -1.878) 3.504 7.253 ( -2.245 2.245 -1.465) 3.497 8.684 ( 1.025 -1.025 0.833) 1.672 10.785 ( 1.109 -1.109 -2.177) 2.683 11.515 ( 1.022 -1.022 0.672) 1.594 11.875 ( -6.041 6.041 -0.510) 8.559======================= Grid point 81 (53/104) =======================q-point: (-0.36 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 427Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.629 ( 0.129 -0.129 0.000) 0.183 2.900 ( -10.123 10.123 0.000) 14.316 3.295 ( 6.923 -6.923 0.000) 9.790 3.587 ( 3.636 -3.636 0.000) 5.143 3.975 ( 0.212 -0.212 0.000) 0.299 4.476 ( -1.969 1.969 0.000) 2.784 7.019 ( 1.415 -1.415 0.000) 2.000 7.302 ( -2.569 2.569 0.000) 3.633 8.663 ( 1.398 -1.398 0.000) 1.977 10.767 ( -0.878 0.878 0.000) 1.241 11.493 ( 1.145 -1.145 0.000) 1.619 11.995 ( -4.699 4.699 0.000) 6.645======================= Grid point 92 (54/104) =======================q-point: ( 0.43 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.592 ( 0.000 -0.000 -10.919) 10.919 1.592 ( 0.000 -0.000 -10.919) 10.919 3.705 ( -0.000 0.000 11.245) 11.245 3.887 ( -0.000 0.000 6.742) 6.742 3.887 ( -0.000 0.000 6.742) 6.742 4.265 ( 0.000 -0.000 -5.402) 5.402 7.203 ( 0.000 -0.000 -3.608) 3.608 7.203 ( 0.000 -0.000 -3.608) 3.608 8.710 ( 0.000 -0.000 -0.972) 0.972 10.963 ( 0.000 -0.000 -0.918) 0.918 11.540 ( -0.000 0.000 2.162) 2.162 11.540 ( -0.000 0.000 2.162) 2.162======================= Grid point 93 (55/104) =======================q-point: ( 0.50 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.518 ( -2.103 2.103 -5.961) 6.661 1.669 ( -14.319 14.319 -4.979) 20.853 3.728 ( 6.005 -6.005 9.375) 12.650 3.949 ( -0.158 0.158 3.652) 3.659 3.962 ( 0.370 -0.370 -0.618) 0.809 4.232 ( -2.489 2.489 -2.501) 4.318 7.157 ( 1.136 -1.136 -1.894) 2.484 7.180 ( -0.838 0.838 -1.904) 2.243 8.702 ( -0.033 0.033 -0.404) 0.407 10.914 ( 3.151 -3.151 -0.573) 4.493 11.553 ( 0.500 -0.500 1.067) 1.280 11.613 ( -4.305 4.305 0.825) 6.144======================= Grid point 94 (56/104) =======================q-point: (-0.43 -0.57 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 428Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.546 ( -2.984 2.984 0.000) 4.220 2.065 ( -20.837 20.837 0.000) 29.469 3.649 ( 6.960 -6.960 0.000) 9.843 3.860 ( 5.433 -5.433 0.000) 7.683 3.975 ( -0.196 0.196 0.000) 0.277 4.312 ( -4.455 4.455 0.000) 6.300 7.111 ( 1.931 -1.931 0.000) 2.731 7.199 ( -1.687 1.687 0.000) 2.385 8.699 ( 0.158 -0.158 0.000) 0.224 10.830 ( 3.346 -3.346 0.000) 4.732 11.542 ( 0.909 -0.909 0.000) 1.286 11.736 ( -5.849 5.849 0.000) 8.271======================= Grid point 110 (57/104) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.456 ( -0.000 0.000 0.000) 0.000 1.456 ( -0.000 0.000 0.000) 0.000 3.859 ( 0.000 -0.000 -0.000) 0.000 3.968 ( -0.000 0.000 0.000) 0.000 3.968 ( -0.000 0.000 0.000) 0.000 4.176 ( -0.000 0.000 0.000) 0.000 7.159 ( -0.000 0.000 0.000) 0.000 7.159 ( -0.000 0.000 0.000) 0.000 8.697 ( -0.000 0.000 0.000) 0.000 10.952 ( -0.000 0.000 0.000) 0.000 11.565 ( -0.000 0.000 0.000) 0.000 11.565 ( -0.000 0.000 0.000) 0.000======================= Grid point 236 (58/104) =======================q-point: ( 0.21 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.074 ( -0.000 -14.866 27.464) 31.230 1.589 ( -0.000 13.345 22.885) 26.491 2.103 ( -0.000 20.664 24.079) 31.730 3.775 ( 0.000 1.758 -5.773) 6.035 3.826 ( 0.000 5.392 -9.641) 11.046 4.158 ( 0.000 -6.563 5.457) 8.535 7.554 ( 0.000 -2.316 -2.226) 3.212 7.564 ( 0.000 -2.024 -2.392) 3.133 8.642 ( 0.000 -3.431 1.410) 3.710 11.046 ( 0.000 -0.586 -0.443) 0.734 11.170 ( -0.000 1.871 3.889) 4.316 11.285 ( -0.000 9.240 5.526) 10.766======================= Grid point 237 (59/104) =======================q-point: ( 0.29 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.240 ( -4.940 -12.208 22.926) 26.439 1.903 ( 10.900 13.203 17.962) 24.814 2.580 ( -9.768 12.231 12.608) 20.099 3.717 ( 4.016 4.136 -6.884) 8.979 3.843 ( -5.931 6.369 -3.865) 9.523 4.129 ( 2.161 -7.125 5.862) 9.476 7.487 ( -0.039 -2.856 -3.792) 4.747 7.519 ( -0.044 -1.799 -1.601) 2.409 8.592 ( 4.223 -3.521 1.187) 5.625 11.062 ( -5.099 0.150 -1.372) 5.282 11.242 ( -0.689 2.174 3.893) 4.512 11.490 ( -2.623 11.134 7.218) 13.526======================= Grid point 238 (60/104) =======================q-point: ( 0.36 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.420 ( -6.834 -10.082 18.800) 22.401 2.071 ( 13.683 10.711 12.470) 21.388 2.874 ( -9.677 6.207 2.853) 11.845 3.641 ( 4.689 4.324 -5.500) 8.422 3.949 ( -0.428 1.492 1.508) 2.164 4.119 ( -0.753 -1.118 5.889) 6.041 7.415 ( -2.187 -3.091 -4.631) 5.982 7.489 ( -0.251 -0.587 -1.399) 1.538 8.503 ( 6.886 -3.179 1.641) 7.760 11.126 ( -8.520 1.008 -2.680) 8.988 11.321 ( -1.238 2.143 3.423) 4.224 11.757 ( -6.242 11.445 7.435) 15.007======================= Grid point 239 (61/104) =======================q-point: ( 0.43 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.595 ( -7.151 -7.787 15.705) 18.932 2.127 ( 13.565 7.484 6.636) 16.854 3.069 ( -9.720 6.102 1.436) 11.566 3.592 ( 5.135 4.389 -1.877) 7.011 3.895 ( 6.395 -5.538 2.513) 8.825 4.220 ( -0.808 2.327 3.696) 4.441 7.367 ( -4.765 -2.491 -5.070) 7.391 7.478 ( -0.796 0.425 -1.559) 1.801 8.416 ( 6.987 -2.109 2.822) 7.825 11.206 ( -9.448 1.321 -4.150) 10.404 11.394 ( -1.461 1.769 2.559) 3.437 12.042 ( -8.912 9.641 4.932) 14.024======================= Grid point 240 (62/104) =======================q-point: ( 0.50 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.761 ( -6.179 -5.168 12.391) 14.779 2.093 ( 12.800 4.677 2.322) 13.824 3.278 ( -8.560 6.812 2.800) 11.292 3.583 ( 4.384 3.454 2.059) 5.949 3.767 ( 7.791 -5.916 1.366) 9.877 4.242 ( 3.512 -0.595 2.164) 4.168 7.349 ( -6.263 -1.289 -5.519) 8.447 7.478 ( -1.383 0.594 -1.815) 2.358 8.364 ( 5.794 -0.896 3.946) 7.067 11.268 ( -8.824 0.921 -5.758) 10.577 11.448 ( -1.069 1.020 1.333) 1.990 12.265 ( -8.533 5.550 0.194) 10.181======================= Grid point 241 (63/104) =======================q-point: (-0.43 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 693Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.860 ( 2.002 0.000 2.002) 2.831 2.037 ( 7.261 0.000 7.261) 10.268 3.413 ( -1.672 -0.000 -1.672) 2.364 3.620 ( 3.559 0.000 3.559) 5.033 3.645 ( 3.832 -0.000 3.832) 5.419 4.220 ( 3.819 0.000 3.819) 5.401 7.347 ( -6.194 0.000 -6.194) 8.760 7.479 ( -1.786 0.000 -1.786) 2.525 8.349 ( 4.758 0.000 4.758) 6.728 11.292 ( -7.425 0.000 -7.425) 10.501 11.468 ( -0.023 0.000 -0.023) 0.033 12.349 ( -4.998 0.000 -4.998) 7.068======================= Grid point 252 (64/104) =======================q-point: ( 0.29 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.676 ( -0.000 -16.189 23.559) 28.585 2.031 ( -0.000 9.008 14.312) 16.911 2.547 ( -0.000 8.676 14.166) 16.612 3.621 ( 0.000 4.778 -6.925) 8.413 3.663 ( -0.000 7.936 -2.614) 8.355 4.276 ( 0.000 -5.209 4.472) 6.865 7.480 ( 0.000 -3.181 -3.951) 5.072 7.510 ( 0.000 -0.822 -2.748) 2.869 8.679 ( 0.000 -4.021 1.578) 4.320 11.025 ( 0.000 -1.235 -1.428) 1.888 11.269 ( -0.000 1.231 4.659) 4.819 11.411 ( -0.000 11.237 5.340) 12.441======================= Grid point 253 (65/104) =======================q-point: ( 0.36 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.773 ( -2.371 -14.591 21.503) 26.094 2.207 ( 8.409 9.395 7.481) 14.661 2.738 ( -6.184 3.601 2.110) 7.461 3.591 ( 4.753 5.645 -2.164) 7.690 3.837 ( -6.824 9.931 2.826) 12.377 4.250 ( 2.007 -5.219 4.408) 7.120 7.388 ( -0.529 -4.148 -4.736) 6.318 7.471 ( 0.234 -0.165 -2.799) 2.814 8.630 ( 3.640 -4.025 1.852) 5.734 11.013 ( -3.920 -0.294 -2.905) 4.888 11.337 ( -0.259 1.308 4.251) 4.455 11.632 ( -3.977 12.219 4.999) 13.788======================= Grid point 254 (66/104) =======================q-point: ( 0.43 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.880 ( -2.819 -12.303 18.393) 22.308 2.244 ( 11.237 6.851 3.513) 13.621 2.880 ( -9.769 6.234 -1.134) 11.644 3.598 ( 5.328 5.197 2.508) 7.854 3.986 ( -0.454 0.668 1.152) 1.407 4.252 ( 0.552 0.069 5.238) 5.267 7.300 ( -2.328 -3.736 -5.247) 6.849 7.440 ( -0.213 0.717 -2.962) 3.055 8.558 ( 5.581 -3.465 2.918) 7.189 11.036 ( -7.130 0.941 -5.035) 8.780 11.399 ( -0.431 1.219 3.376) 3.615 11.878 ( -6.938 10.894 3.060) 13.273======================= Grid point 255 (67/104) =======================q-point: ( 0.50 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.957 ( 0.094 -6.655 9.926) 11.951 2.219 ( 9.798 1.535 6.699) 11.968 3.091 ( -10.974 9.574 0.827) 14.587 3.640 ( 4.387 3.308 5.733) 7.941 3.912 ( 5.379 -5.440 -1.402) 7.777 4.313 ( 1.748 0.805 4.338) 4.746 7.240 ( -3.921 -2.065 -5.772) 7.277 7.425 ( -1.215 1.157 -2.974) 3.414 8.500 ( 5.571 -2.462 4.212) 7.405 11.072 ( -8.445 1.587 -7.294) 11.271 11.448 ( -0.238 0.926 2.122) 2.328 12.089 ( -7.947 7.768 -0.528) 11.125======================= Grid point 256 (68/104) =======================q-point: ( 0.57 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.923 ( 8.517 2.000 -2.129) 9.004 2.246 ( 3.555 -5.340 14.925) 16.245 3.321 ( -7.181 6.851 0.699) 9.949 3.683 ( 1.217 -2.076 2.662) 3.589 3.765 ( 6.844 -2.041 1.672) 7.335 4.328 ( 3.847 -0.830 4.972) 6.341 7.206 ( -4.396 0.035 -6.567) 7.903 7.425 ( -2.192 0.937 -2.601) 3.528 8.472 ( 4.768 -1.421 5.209) 7.203 11.091 ( -8.159 1.504 -9.253) 12.427 11.471 ( 0.463 0.393 0.722) 0.943 12.208 ( -6.335 3.242 -4.378) 8.356======================= Grid point 257 (69/104) =======================q-point: (-0.36 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.791 ( 14.048 5.580 -5.040) 15.934 2.330 ( 1.011 -6.623 15.314) 16.716 3.295 ( 2.588 -7.029 -8.344) 11.213 3.672 ( 0.248 1.230 2.778) 3.048 3.813 ( 0.637 2.018 7.948) 8.225 4.333 ( 3.677 -1.250 5.192) 6.484 7.191 ( -4.404 2.086 -6.786) 8.354 7.435 ( -2.498 0.447 -1.919) 3.181 8.477 ( 3.822 -0.431 5.949) 7.084 11.079 ( -6.847 1.048 -10.335) 12.441 11.462 ( 1.481 -0.283 -0.384) 1.556 12.204 ( -2.708 -1.887 -6.608) 7.386======================= Grid point 258 (70/104) =======================q-point: (-0.29 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.630 ( 17.325 7.678 -4.572) 19.494 2.407 ( 1.560 -6.929 13.789) 15.510 3.052 ( 2.423 -8.128 -10.798) 13.731 3.707 ( 0.616 -2.954 5.424) 6.207 3.922 ( 0.343 3.648 5.107) 6.285 4.307 ( 4.683 -3.377 1.945) 6.092 7.208 ( -4.863 4.065 -5.201) 8.199 7.447 ( -2.101 0.211 -1.129) 2.394 8.510 ( 2.689 0.647 6.091) 6.689 11.041 ( -5.072 0.709 -9.581) 10.864 11.425 ( 2.472 -0.938 -0.820) 2.768 12.086 ( 1.468 -6.603 -6.087) 9.100======================= Grid point 259 (71/104) =======================q-point: (-0.21 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.472 ( 19.685 9.517 -2.981) 22.067 2.429 ( 5.134 -9.078 10.951) 15.123 2.842 ( 0.450 -5.203 -9.004) 10.409 3.724 ( -1.709 -4.989 4.908) 7.204 3.978 ( 1.064 -0.228 0.676) 1.281 4.193 ( 7.568 -2.957 -0.808) 8.166 7.279 ( -5.385 5.230 -2.283) 7.846 7.463 ( -1.542 0.483 -0.403) 1.665 8.561 ( 1.597 1.688 4.287) 4.876 11.005 ( -3.331 0.661 -5.995) 6.890 11.369 ( 3.237 -1.484 -0.585) 3.609 11.897 ( 4.748 -10.038 -3.300) 11.584======================= Grid point 260 (72/104) =======================q-point: (-0.14 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.335 ( 21.707 11.167 0.000) 24.411 2.285 ( 11.144 -12.040 -0.000) 16.406 2.714 ( 3.705 -5.581 -0.000) 6.699 3.744 ( -5.735 -4.955 -0.000) 7.580 3.877 ( 2.075 -9.753 -0.000) 9.971 4.132 ( 6.612 6.145 0.000) 9.027 7.387 ( -5.088 4.806 -0.000) 6.999 7.486 ( -1.298 1.104 -0.000) 1.704 8.597 ( 1.115 2.540 0.000) 2.774 11.007 ( -2.033 0.615 -0.000) 2.124 11.306 ( 3.741 -1.919 0.000) 4.204 11.687 ( 6.521 -11.711 -0.000) 13.405======================= Grid point 267 (73/104) =======================q-point: ( 0.36 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.049 ( -0.000 -4.240 6.260) 7.561 2.184 ( -0.000 8.203 -1.312) 8.307 2.800 ( -0.000 -8.405 11.446) 14.201 3.571 ( -0.000 4.406 3.136) 5.408 3.704 ( -0.000 12.043 5.858) 13.392 4.348 ( 0.000 -3.625 1.609) 3.966 7.379 ( 0.000 -3.721 -4.787) 6.063 7.430 ( 0.000 0.449 -4.232) 4.256 8.707 ( 0.000 -3.171 0.815) 3.274 10.982 ( 0.000 -2.474 -2.240) 3.337 11.377 ( -0.000 0.677 4.645) 4.694 11.521 ( -0.000 11.089 4.083) 11.817======================= Grid point 268 (74/104) =======================q-point: ( 0.43 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.063 ( 2.315 1.078 -0.083) 2.555 2.272 ( -2.414 8.568 0.178) 8.903 2.816 ( -1.300 -7.869 8.987) 12.016 3.651 ( 4.097 4.502 6.611) 8.986 3.930 ( -4.200 7.246 4.253) 9.393 4.320 ( 0.922 -2.130 1.543) 2.787 7.277 ( -0.339 -4.389 -4.793) 6.507 7.388 ( 0.101 1.023 -4.354) 4.474 8.669 ( 2.453 -2.983 1.481) 4.136 10.934 ( -2.306 -1.804 -3.732) 4.743 11.432 ( 0.466 0.708 3.971) 4.060 11.715 ( -4.451 10.962 2.265) 12.046======================= Grid point 269 (75/104) =======================q-point: ( 0.50 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.015 ( 6.910 6.088 -5.505) 10.729 2.431 ( -2.395 1.041 10.847) 11.157 2.901 ( -6.878 1.202 5.597) 8.949 3.731 ( 3.473 2.464 7.483) 8.610 3.981 ( 2.459 -2.314 -1.806) 3.829 4.347 ( -0.600 1.946 3.004) 3.629 7.185 ( -0.886 -3.351 -4.572) 5.737 7.357 ( -0.953 1.407 -4.040) 4.383 8.625 ( 3.704 -2.473 2.754) 5.237 10.908 ( -4.769 -0.511 -5.820) 7.542 11.471 ( 0.920 0.687 2.837) 3.061 11.905 ( -6.585 8.630 -0.352) 10.861======================= Grid point 270 (76/104) =======================q-point: ( 0.57 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.928 ( 10.711 8.145 -6.160) 14.799 2.561 ( 1.317 -7.594 17.173) 18.823 3.123 ( -10.620 9.498 2.350) 14.441 3.752 ( 1.269 -5.978 -1.665) 6.334 3.876 ( 6.360 0.304 2.835) 6.970 4.405 ( 0.387 0.906 3.440) 3.579 7.116 ( -1.022 -1.346 -4.696) 4.991 7.352 ( -2.395 1.414 -3.145) 4.198 8.595 ( 3.808 -1.767 3.874) 5.713 10.894 ( -6.041 0.493 -7.612) 9.730 11.489 ( 1.511 0.529 1.478) 2.179 12.043 ( -6.576 5.172 -2.869) 8.845======================= Grid point 271 (77/104) =======================q-point: (-0.36 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.819 ( 14.303 8.715 -4.651) 17.383 2.631 ( 2.365 -9.760 16.639) 19.435 3.277 ( -1.726 -1.219 -5.403) 5.802 3.630 ( -2.603 0.510 -2.738) 3.813 3.908 ( 2.823 0.862 6.390) 7.039 4.437 ( 1.425 -1.040 3.848) 4.233 7.072 ( -1.286 0.875 -4.649) 4.902 7.370 ( -3.133 1.173 -1.960) 3.878 8.586 ( 3.278 -0.977 4.232) 5.442 10.882 ( -6.001 1.037 -7.925) 9.994 11.482 ( 2.156 0.206 0.321) 2.190 12.104 ( -4.696 1.110 -3.934) 6.226======================= Grid point 272 (78/104) =======================q-point: (-0.29 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.697 ( 17.261 8.762 -2.413) 19.507 2.668 ( 2.030 -9.015 12.821) 15.804 3.065 ( 3.030 -9.930 -10.445) 14.727 3.729 ( -3.116 4.388 1.573) 5.607 3.953 ( 0.811 0.688 3.543) 3.699 4.425 ( 3.022 -3.560 2.288) 5.200 7.071 ( -2.598 3.317 -3.033) 5.191 7.401 ( -2.886 0.842 -0.852) 3.125 8.591 ( 2.447 -0.119 3.155) 3.995 10.880 ( -5.145 1.290 -5.458) 7.611 11.455 ( 2.658 -0.245 -0.196) 2.677 12.089 ( -1.672 -3.091 -2.821) 4.506======================= Grid point 273 (79/104) =======================q-point: (-0.21 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.574 ( 19.109 8.876 0.000) 21.070 2.641 ( 1.801 -8.168 -0.000) 8.364 2.854 ( 1.389 -8.045 -0.000) 8.164 3.779 ( -0.531 -1.043 -0.000) 1.171 3.982 ( 0.227 1.572 0.000) 1.589 4.329 ( 6.143 -5.775 0.000) 8.431 7.144 ( -4.499 5.226 0.000) 6.896 7.433 ( -2.158 0.587 -0.000) 2.236 8.591 ( 1.747 0.748 0.000) 1.901 10.915 ( -4.135 1.269 -0.000) 4.325 11.415 ( 2.982 -0.806 0.000) 3.089 12.014 ( 1.658 -6.968 -0.000) 7.163======================= Grid point 282 (80/104) =======================q-point: ( 0.43 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.975 ( 0.000 7.155 -9.334) 11.761 2.025 ( -0.000 11.386 -10.543) 15.518 3.143 ( -0.000 -15.241 17.039) 22.861 3.723 ( -0.000 2.716 8.477) 8.901 3.866 ( -0.000 9.252 6.978) 11.588 4.344 ( 0.000 -1.589 -1.934) 2.503 7.268 ( 0.000 -3.291 -4.657) 5.702 7.321 ( 0.000 1.047 -5.074) 5.181 8.715 ( 0.000 -1.588 -0.104) 1.591 10.929 ( 0.000 -4.100 -2.206) 4.656 11.476 ( -0.000 0.473 3.905) 3.933 11.594 ( -0.000 9.180 2.360) 9.479======================= Grid point 283 (81/104) =======================q-point: ( 0.50 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.909 ( 8.333 11.476 -9.115) 16.859 2.198 ( -14.007 16.782 -5.323) 22.498 3.153 ( 2.357 -14.010 17.388) 22.454 3.821 ( 1.490 1.001 6.391) 6.639 3.993 ( 0.616 1.779 0.944) 2.106 4.327 ( -1.245 1.764 -0.533) 2.224 7.179 ( 0.621 -3.264 -3.494) 4.822 7.282 ( -0.739 1.314 -4.554) 4.797 8.694 ( 1.240 -1.226 0.693) 1.876 10.854 ( -0.666 -3.951 -3.076) 5.051 11.513 ( 1.578 0.678 3.044) 3.495 11.741 ( -4.587 8.304 0.251) 9.490======================= Grid point 284 (82/104) =======================q-point: ( 0.57 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.852 ( 10.520 12.913 -6.515) 17.885 2.547 ( -15.077 16.474 0.949) 22.353 3.175 ( 1.965 -10.520 15.506) 18.841 3.804 ( 0.722 -7.478 -4.848) 8.941 3.967 ( 5.426 1.987 3.345) 6.677 4.391 ( -2.868 2.967 1.007) 4.248 7.101 ( 1.545 -2.128 -2.568) 3.676 7.271 ( -2.445 1.377 -3.129) 4.203 8.677 ( 1.976 -0.931 1.618) 2.718 10.791 ( -2.223 -2.641 -3.973) 5.263 11.525 ( 2.548 0.728 1.765) 3.184 11.881 ( -6.233 5.967 -1.316) 8.728======================= Grid point 285 (83/104) =======================q-point: (-0.36 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.809 ( 13.089 12.430 -3.128) 18.320 2.857 ( -6.551 4.274 6.849) 10.397 3.221 ( -0.588 -3.668 5.981) 7.041 3.595 ( 0.559 -7.638 -7.880) 10.989 3.987 ( 3.460 1.662 3.389) 5.120 4.459 ( -2.250 1.124 1.176) 2.776 7.039 ( 1.768 -0.734 -1.821) 2.642 7.296 ( -3.530 1.425 -1.386) 4.052 8.662 ( 2.293 -0.741 1.669) 2.931 10.759 ( -3.598 -0.975 -3.402) 5.047 11.513 ( 2.993 0.557 0.573) 3.098 11.987 ( -5.910 3.225 -1.512) 6.900======================= Grid point 287 (84/104) =======================q-point: (-0.29 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.760 ( 15.606 10.738 0.000) 18.943 2.902 ( 2.568 -8.389 -0.000) 8.773 3.133 ( 2.664 -9.297 -0.000) 9.671 3.603 ( -6.864 6.063 -0.000) 9.159 3.987 ( 2.274 0.644 0.000) 2.364 4.483 ( -0.265 -1.344 -0.000) 1.370 7.015 ( 0.298 1.165 0.000) 1.202 7.346 ( -3.535 1.278 -0.000) 3.759 8.640 ( 2.373 -0.533 0.000) 2.432 10.782 ( -4.573 0.544 -0.000) 4.606 11.486 ( 2.952 0.229 0.000) 2.961 12.055 ( -4.233 0.224 -0.000) 4.239======================= Grid point 298 (85/104) =======================q-point: ( 0.50 0.43 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.753 ( -0.000 13.012 -8.274) 15.420 1.786 ( -0.000 15.578 -8.843) 17.913 3.515 ( -0.000 -12.340 14.635) 19.143 3.885 ( -0.000 -0.773 3.892) 3.968 3.986 ( -0.000 4.233 3.332) 5.387 4.277 ( 0.000 1.563 -3.115) 3.486 7.180 ( 0.000 -1.916 -2.748) 3.350 7.214 ( 0.000 0.855 -3.935) 4.027 8.707 ( 0.000 -0.196 -0.423) 0.466 10.887 ( 0.000 -5.444 -1.311) 5.599 11.550 ( -0.000 0.784 2.445) 2.567 11.630 ( -0.000 6.633 0.790) 6.679======================= Grid point 299 (86/104) =======================q-point: ( 0.57 0.43 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.743 ( 10.896 15.966 -4.253) 19.792 2.099 ( -18.354 21.562 -2.543) 28.429 3.520 ( 3.126 -11.441 13.168) 17.722 3.832 ( -0.222 -7.720 -5.632) 9.558 4.026 ( 4.071 2.891 2.096) 5.415 4.314 ( -3.424 3.975 -0.362) 5.258 7.126 ( 2.225 -1.528 -1.098) 2.914 7.199 ( -2.249 0.800 -2.182) 3.234 8.703 ( 0.484 0.076 0.144) 0.511 10.803 ( 0.401 -5.549 -1.168) 5.685 11.564 ( 2.842 1.156 1.259) 3.316 11.738 ( -5.029 5.909 -0.272) 7.764======================= Grid point 300 (87/104) =======================q-point: (-0.36 -0.57 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.771 ( 11.714 15.237 0.000) 19.219 2.551 ( -18.116 20.240 0.000) 27.163 3.443 ( 5.247 -10.823 -0.000) 12.028 3.652 ( 0.972 -11.050 -0.000) 11.093 4.024 ( 3.995 2.522 0.000) 4.724 4.401 ( -4.140 3.021 -0.000) 5.125 7.072 ( 2.953 -1.369 0.000) 3.255 7.232 ( -3.397 1.180 -0.000) 3.596 8.696 ( 1.225 -0.159 0.000) 1.236 10.743 ( -1.055 -3.710 -0.000) 3.857 11.546 ( 3.427 0.935 0.000) 3.552 11.863 ( -6.263 4.705 -0.000) 7.833======================= Grid point 315 (88/104) =======================q-point: (-0.43 -0.50 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 399Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.651 ( -0.000 15.617 0.000) 15.617 1.676 ( -0.000 17.554 0.000) 17.554 3.742 ( 0.000 -8.149 -0.000) 8.149 3.872 ( 0.000 -7.316 0.000) 7.316 4.030 ( -0.000 3.316 0.000) 3.316 4.239 ( -0.000 4.175 0.000) 4.175 7.152 ( 0.000 -0.582 0.000) 0.582 7.161 ( -0.000 0.100 0.000) 0.100 8.701 ( -0.000 0.333 0.000) 0.333 10.872 ( 0.000 -5.948 0.000) 5.948 11.580 ( -0.000 1.196 0.000) 1.196 11.637 ( -0.000 5.268 0.000) 5.268======================= Grid point 476 (89/104) =======================q-point: ( 0.43 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.846 ( -0.000 -12.596 20.762) 24.284 2.416 ( -0.000 11.007 0.285) 11.011 2.724 ( -0.000 2.075 -0.836) 2.237 3.693 ( -0.000 5.479 1.749) 5.751 3.946 ( -0.000 7.148 3.246) 7.851 4.265 ( -0.000 -1.893 4.701) 5.068 7.270 ( 0.000 -5.458 -4.924) 7.351 7.438 ( 0.000 0.116 -3.039) 3.041 8.633 ( 0.000 -2.829 1.813) 3.360 10.940 ( 0.000 -1.233 -3.726) 3.925 11.396 ( -0.000 0.881 4.033) 4.128 11.794 ( -0.000 11.650 2.833) 11.989======================= Grid point 477 (90/104) =======================q-point: ( 0.50 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.948 ( -0.414 -10.774 19.517) 22.298 2.461 ( 9.892 8.611 -0.573) 13.127 2.835 ( -10.158 8.281 -0.269) 13.109 3.748 ( 3.566 2.826 3.139) 5.527 3.991 ( 1.462 -1.561 -0.172) 2.145 4.334 ( 0.266 3.484 4.459) 5.666 7.167 ( -1.884 -4.832 -4.086) 6.602 7.405 ( -0.459 0.375 -3.525) 3.574 8.611 ( 3.138 -1.840 2.516) 4.423 10.904 ( -4.737 -0.996 -5.279) 7.162 11.447 ( 0.068 0.519 3.516) 3.555 11.950 ( -3.432 8.758 0.050) 9.406======================= Grid point 478 (91/104) =======================q-point: ( 0.57 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 1376Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.042 ( 1.519 -7.385 15.417) 17.162 2.423 ( 11.795 5.636 2.579) 13.324 3.095 ( -11.845 11.394 1.525) 16.506 3.729 ( 2.241 -3.974 -1.077) 4.687 3.921 ( 5.891 -1.169 1.215) 6.128 4.399 ( 1.994 2.145 3.055) 4.232 7.113 ( -3.305 -2.659 -3.266) 5.354 7.379 ( -1.595 0.349 -3.675) 4.022 8.585 ( 4.441 -0.903 3.580) 5.776 10.898 ( -7.615 -0.459 -7.048) 10.386 11.484 ( 0.583 0.252 2.646) 2.721 12.063 ( -5.395 4.655 -2.959) 7.716======================= Grid point 479 (92/104) =======================q-point: (-0.36 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 693Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.082 ( 7.620 0.000 7.620) 10.776 2.399 ( 8.404 0.000 8.404) 11.885 3.290 ( -3.834 0.000 -3.834) 5.422 3.633 ( -2.802 0.000 -2.802) 3.963 3.892 ( 5.758 0.000 5.758) 8.143 4.415 ( 2.895 0.000 2.895) 4.094 7.100 ( -3.346 0.000 -3.346) 4.732 7.369 ( -2.944 0.000 -2.944) 4.164 8.574 ( 4.367 -0.000 4.367) 6.176 10.899 ( -8.151 0.000 -8.151) 11.527 11.497 ( 1.548 0.000 1.548) 2.189 12.105 ( -5.140 0.000 -5.140) 7.269======================= Grid point 492 (93/104) =======================q-point: ( 0.50 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.147 ( -0.000 5.001 3.463) 6.083 2.346 ( -0.000 15.095 -5.112) 15.937 2.823 ( -0.000 -9.571 12.250) 15.546 3.787 ( -0.000 1.970 4.842) 5.227 4.001 ( -0.000 1.685 1.438) 2.215 4.337 ( -0.000 2.035 1.548) 2.557 7.172 ( 0.000 -4.670 -3.354) 5.750 7.347 ( 0.000 1.003 -4.731) 4.836 8.673 ( 0.000 -1.802 1.598) 2.408 10.846 ( 0.000 -2.859 -4.219) 5.097 11.487 ( -0.000 0.433 3.923) 3.946 11.820 ( -0.000 9.525 -0.370) 9.532======================= Grid point 493 (94/104) =======================q-point: ( 0.57 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.197 ( 10.794 10.475 1.036) 15.077 2.524 ( -4.511 7.300 5.286) 10.079 2.909 ( -6.013 -1.398 9.392) 11.239 3.780 ( 0.879 -5.589 -2.876) 6.347 4.002 ( 3.597 0.363 2.556) 4.428 4.394 ( -0.867 3.348 0.962) 3.590 7.101 ( -0.303 -3.194 -1.557) 3.567 7.309 ( -1.103 0.855 -4.627) 4.833 8.667 ( 1.931 -0.969 2.233) 3.107 10.780 ( -3.056 -2.312 -5.093) 6.374 11.527 ( 1.331 0.390 3.404) 3.676 11.915 ( -3.558 6.261 -2.649) 7.674======================= Grid point 494 (95/104) =======================q-point: ( 0.64 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.182 ( 16.003 13.442 -0.307) 20.901 2.660 ( 0.300 -7.597 14.633) 16.490 3.133 ( -9.731 7.666 2.088) 12.562 3.599 ( -0.178 -8.690 -8.912) 12.449 4.006 ( 4.852 1.064 4.609) 6.777 4.440 ( -0.978 1.119 0.605) 1.604 7.064 ( 0.431 -0.934 -1.071) 1.485 7.294 ( -3.123 0.558 -3.332) 4.601 8.660 ( 2.803 -0.401 2.687) 3.903 10.747 ( -5.063 -1.038 -5.414) 7.485 11.541 ( 2.733 0.472 2.218) 3.551 11.980 ( -5.285 2.374 -3.576) 6.808======================= Grid point 495 (96/104) =======================q-point: (-0.29 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.133 ( 19.284 13.611 -0.158) 23.604 2.701 ( 1.199 -11.801 13.870) 18.251 3.109 ( 1.054 -10.855 -10.471) 15.119 3.599 ( -8.359 7.985 -0.332) 11.565 4.009 ( 4.004 0.191 3.329) 5.211 4.454 ( -0.399 -1.570 0.636) 1.740 7.046 ( 0.421 1.429 -1.211) 1.920 7.316 ( -4.320 0.261 -1.356) 4.535 8.655 ( 2.829 0.101 2.111) 3.532 10.750 ( -5.688 0.334 -3.894) 6.901 11.527 ( 3.589 0.410 0.841) 3.709 12.007 ( -4.860 -1.576 -2.605) 5.734======================= Grid point 496 (97/104) =======================q-point: (-0.21 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.050 ( 20.670 12.142 0.000) 23.972 2.654 ( 0.078 -11.976 -0.000) 11.976 2.870 ( 0.773 -11.362 -0.000) 11.388 3.759 ( -2.966 5.139 0.000) 5.933 3.996 ( 1.870 0.432 0.000) 1.919 4.419 ( 1.769 -3.926 -0.000) 4.306 7.073 ( -1.560 3.708 0.000) 4.022 7.360 ( -4.184 -0.025 -0.000) 4.184 8.642 ( 2.532 0.778 0.000) 2.649 10.800 ( -5.538 1.233 -0.000) 5.674 11.492 ( 3.738 0.087 0.000) 3.739 11.996 ( -2.801 -5.380 -0.000) 6.066======================= Grid point 507 (98/104) =======================q-point: ( 0.57 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.121 ( 0.000 17.549 -2.597) 17.740 2.223 ( -0.000 20.868 -4.773) 21.407 3.201 ( -0.000 -14.485 17.700) 22.871 3.811 ( 0.000 -6.361 -4.465) 7.772 4.046 ( 0.000 1.697 3.147) 3.576 4.345 ( -0.000 3.767 -0.543) 3.806 7.125 ( -0.000 -2.568 -0.639) 2.647 7.236 ( 0.000 0.948 -4.601) 4.698 8.701 ( 0.000 -0.288 0.832) 0.880 10.762 ( -0.000 -4.845 -2.778) 5.585 11.570 ( -0.000 0.828 3.131) 3.239 11.791 ( 0.000 6.646 -1.834) 6.895======================= Grid point 508 (99/104) =======================q-point: ( 0.64 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.167 ( 16.908 19.377 -1.388) 25.754 2.579 ( -15.549 18.299 0.491) 24.018 3.231 ( 0.596 -12.543 15.098) 19.637 3.606 ( 0.276 -11.646 -10.796) 15.882 4.081 ( 3.472 1.777 2.668) 4.725 4.393 ( -2.645 2.603 -0.526) 3.748 7.094 ( 2.498 -1.138 0.527) 2.795 7.215 ( -3.097 0.497 -2.917) 4.283 8.705 ( 1.095 0.060 0.886) 1.410 10.692 ( -1.755 -3.674 -2.134) 4.597 11.592 ( 3.132 1.063 1.883) 3.806 11.855 ( -4.461 3.877 -1.926) 6.216======================= Grid point 509 (100/104) =======================q-point: (-0.29 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.168 ( 18.845 17.740 0.000) 25.882 2.866 ( -6.609 1.970 -0.000) 6.896 3.185 ( 2.258 -11.168 -0.000) 11.394 3.439 ( -6.454 -2.643 -0.000) 6.975 4.068 ( 4.271 1.173 0.000) 4.429 4.442 ( -2.874 0.432 -0.000) 2.907 7.055 ( 2.941 0.001 0.000) 2.941 7.251 ( -4.570 0.446 -0.000) 4.592 8.693 ( 2.014 -0.007 0.000) 2.014 10.680 ( -3.768 -1.482 -0.000) 4.049 11.571 ( 4.178 0.921 0.000) 4.278 11.933 ( -5.782 1.151 -0.000) 5.896======================= Grid point 522 (101/104) =======================q-point: (-0.36 -0.50 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 399Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.087 ( -0.000 20.826 0.000) 20.826 2.163 ( -0.000 23.158 0.000) 23.158 3.510 ( 0.000 -12.044 -0.000) 12.044 3.652 ( 0.000 -11.841 0.000) 11.841 4.095 ( -0.000 2.344 0.000) 2.344 4.333 ( -0.000 3.683 0.000) 3.683 7.137 ( 0.000 -0.619 0.000) 0.619 7.162 ( 0.000 -0.032 0.000) 0.032 8.711 ( -0.000 0.429 0.000) 0.429 10.729 ( 0.000 -5.768 0.000) 5.768 11.613 ( -0.000 1.466 0.000) 1.466 11.762 ( -0.000 4.997 0.000) 4.997======================= Grid point 713 (102/104) =======================q-point: ( 0.64 0.43 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.425 ( -0.000 2.361 10.144) 10.415 2.655 ( -0.000 15.134 -0.107) 15.135 2.966 ( 0.000 0.576 9.553) 9.571 3.601 ( 0.000 -11.044 -10.502) 15.240 4.074 ( 0.000 0.615 4.106) 4.152 4.419 ( -0.000 2.340 -1.310) 2.681 7.074 ( -0.000 -1.678 1.613) 2.327 7.252 ( 0.000 0.358 -4.959) 4.972 8.696 ( -0.000 -0.193 1.882) 1.892 10.683 ( -0.000 -1.846 -4.112) 4.507 11.581 ( -0.000 0.041 3.858) 3.858 11.908 ( 0.000 3.286 -4.266) 5.385======================= Grid point 714 (103/104) =======================q-point: (-0.29 0.43 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 693Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.485 ( 8.669 0.000 8.669) 12.260 2.754 ( 4.003 0.000 4.003) 5.661 3.110 ( -1.204 0.000 -1.204) 1.703 3.396 ( -6.958 0.000 -6.958) 9.840 4.102 ( 2.969 0.000 2.969) 4.199 4.424 ( -1.460 0.000 -1.460) 2.065 7.080 ( 1.931 0.000 1.931) 2.731 7.221 ( -3.342 0.000 -3.342) 4.727 8.705 ( 1.296 -0.000 1.296) 1.833 10.649 ( -2.563 0.000 -2.563) 3.625 11.606 ( 2.616 0.000 2.616) 3.700 11.901 ( -3.417 0.000 -3.417) 4.833======================= Grid point 729 (104/104) =======================q-point: (-0.29 -0.50 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.11e-04 6.61e-05 Number of triplets: 399Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.525 ( -0.000 14.715 0.000) 14.715 2.651 ( -0.000 16.636 0.000) 16.636 3.221 ( 0.000 -11.165 -0.000) 11.165 3.355 ( 0.000 -12.080 0.000) 12.080 4.133 ( -0.000 0.876 0.000) 0.876 4.394 ( -0.000 1.446 0.000) 1.446 7.127 ( 0.000 -0.237 -0.000) 0.237 7.160 ( 0.000 -0.071 0.000) 0.071 8.719 ( -0.000 0.196 0.000) 0.196 10.633 ( 0.000 -2.261 0.000) 2.261 11.639 ( -0.000 0.643 0.000) 0.643 11.845 ( -0.000 1.947 0.000) 1.947=================== 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 3/32928 10.0 815.205 815.205 815.205 0.000 -0.000 -0.000 3/32928 20.0 193.350 193.350 193.350 0.000 -0.000 -0.000 3/32928 30.0 90.476 90.476 90.476 0.000 -0.000 -0.000 3/32928 40.0 60.056 60.056 60.056 0.000 -0.000 -0.000 3/32928 50.0 45.499 45.499 45.499 0.000 -0.000 -0.000 3/32928 60.0 36.664 36.664 36.664 0.000 -0.000 -0.000 3/32928 70.0 30.605 30.605 30.605 0.000 -0.000 -0.000 3/32928 80.0 26.164 26.164 26.164 0.000 -0.000 -0.000 3/32928 90.0 22.779 22.779 22.779 0.000 -0.000 -0.000 3/32928 100.0 20.125 20.125 20.125 0.000 -0.000 -0.000 3/32928 110.0 18.000 18.000 18.000 0.000 -0.000 -0.000 3/32928 120.0 16.267 16.267 16.267 0.000 -0.000 -0.000 3/32928 130.0 14.832 14.832 14.832 0.000 -0.000 -0.000 3/32928 140.0 13.626 13.626 13.626 0.000 -0.000 -0.000 3/32928 150.0 12.602 12.602 12.602 0.000 -0.000 -0.000 3/32928 160.0 11.721 11.721 11.721 0.000 -0.000 -0.000 3/32928 170.0 10.956 10.956 10.956 0.000 -0.000 -0.000 3/32928 180.0 10.286 10.286 10.286 0.000 -0.000 -0.000 3/32928 190.0 9.695 9.695 9.695 0.000 -0.000 -0.000 3/32928 200.0 9.169 9.169 9.169 0.000 -0.000 -0.000 3/32928 210.0 8.699 8.699 8.699 0.000 -0.000 -0.000 3/32928 220.0 8.275 8.275 8.275 0.000 -0.000 -0.000 3/32928 230.0 7.892 7.892 7.892 0.000 -0.000 -0.000 3/32928 240.0 7.543 7.543 7.543 0.000 -0.000 -0.000 3/32928 250.0 7.225 7.225 7.225 0.000 -0.000 -0.000 3/32928 260.0 6.933 6.933 6.933 0.000 -0.000 -0.000 3/32928 270.0 6.664 6.664 6.664 0.000 -0.000 -0.000 3/32928 280.0 6.415 6.415 6.415 0.000 -0.000 -0.000 3/32928 290.0 6.185 6.185 6.185 0.000 -0.000 -0.000 3/32928 300.0 5.971 5.971 5.971 0.000 -0.000 -0.000 3/32928 310.0 5.772 5.772 5.772 0.000 -0.000 -0.000 3/32928 320.0 5.586 5.586 5.586 0.000 -0.000 -0.000 3/32928 330.0 5.412 5.412 5.412 0.000 -0.000 -0.000 3/32928 340.0 5.248 5.248 5.248 0.000 -0.000 -0.000 3/32928 350.0 5.094 5.094 5.094 0.000 -0.000 -0.000 3/32928 360.0 4.950 4.950 4.950 0.000 -0.000 -0.000 3/32928 370.0 4.813 4.813 4.813 0.000 -0.000 -0.000 3/32928 380.0 4.684 4.684 4.684 0.000 -0.000 -0.000 3/32928 390.0 4.561 4.561 4.561 0.000 -0.000 -0.000 3/32928 400.0 4.445 4.445 4.445 0.000 -0.000 -0.000 3/32928 410.0 4.335 4.335 4.335 0.000 -0.000 -0.000 3/32928 420.0 4.230 4.230 4.230 0.000 -0.000 -0.000 3/32928 430.0 4.131 4.131 4.131 0.000 -0.000 -0.000 3/32928 440.0 4.035 4.035 4.035 0.000 -0.000 -0.000 3/32928 450.0 3.945 3.945 3.945 0.000 -0.000 -0.000 3/32928 460.0 3.858 3.858 3.858 0.000 -0.000 -0.000 3/32928 470.0 3.775 3.775 3.775 0.000 -0.000 -0.000 3/32928 480.0 3.696 3.696 3.696 0.000 -0.000 -0.000 3/32928 490.0 3.619 3.619 3.619 0.000 -0.000 -0.000 3/32928 500.0 3.546 3.546 3.546 0.000 -0.000 -0.000 3/32928 510.0 3.476 3.476 3.476 0.000 -0.000 -0.000 3/32928 520.0 3.409 3.409 3.409 0.000 -0.000 -0.000 3/32928 530.0 3.344 3.344 3.344 0.000 -0.000 -0.000 3/32928 540.0 3.282 3.282 3.282 0.000 -0.000 -0.000 3/32928 550.0 3.222 3.222 3.222 0.000 -0.000 -0.000 3/32928 560.0 3.164 3.164 3.164 0.000 -0.000 -0.000 3/32928 570.0 3.108 3.108 3.108 0.000 -0.000 -0.000 3/32928 580.0 3.054 3.054 3.054 0.000 -0.000 -0.000 3/32928 590.0 3.002 3.002 3.002 0.000 -0.000 -0.000 3/32928 600.0 2.952 2.952 2.952 0.000 -0.000 -0.000 3/32928 610.0 2.904 2.904 2.904 0.000 -0.000 -0.000 3/32928 620.0 2.857 2.857 2.857 0.000 -0.000 -0.000 3/32928 630.0 2.811 2.811 2.811 0.000 -0.000 -0.000 3/32928 640.0 2.767 2.767 2.767 0.000 -0.000 -0.000 3/32928 650.0 2.725 2.725 2.725 0.000 -0.000 -0.000 3/32928 660.0 2.683 2.683 2.683 0.000 -0.000 -0.000 3/32928 670.0 2.643 2.643 2.643 0.000 -0.000 -0.000 3/32928 680.0 2.604 2.604 2.604 0.000 -0.000 -0.000 3/32928 690.0 2.566 2.566 2.566 0.000 -0.000 -0.000 3/32928 700.0 2.530 2.530 2.530 0.000 -0.000 -0.000 3/32928 710.0 2.494 2.494 2.494 0.000 -0.000 -0.000 3/32928 720.0 2.459 2.459 2.459 0.000 -0.000 -0.000 3/32928 730.0 2.426 2.426 2.426 0.000 -0.000 -0.000 3/32928 740.0 2.393 2.393 2.393 0.000 -0.000 -0.000 3/32928 750.0 2.361 2.361 2.361 0.000 -0.000 -0.000 3/32928 760.0 2.330 2.330 2.330 0.000 -0.000 -0.000 3/32928 770.0 2.300 2.300 2.300 0.000 -0.000 -0.000 3/32928 780.0 2.270 2.270 2.270 0.000 -0.000 -0.000 3/32928 790.0 2.241 2.241 2.241 0.000 -0.000 -0.000 3/32928 800.0 2.213 2.213 2.213 0.000 -0.000 -0.000 3/32928 810.0 2.186 2.186 2.186 0.000 -0.000 -0.000 3/32928 820.0 2.159 2.159 2.159 0.000 -0.000 -0.000 3/32928 830.0 2.133 2.133 2.133 0.000 -0.000 -0.000 3/32928 840.0 2.108 2.108 2.108 0.000 -0.000 -0.000 3/32928 850.0 2.083 2.083 2.083 0.000 -0.000 -0.000 3/32928 860.0 2.059 2.059 2.059 0.000 -0.000 -0.000 3/32928 870.0 2.035 2.035 2.035 0.000 -0.000 -0.000 3/32928 880.0 2.012 2.012 2.012 0.000 -0.000 -0.000 3/32928 890.0 1.990 1.990 1.990 0.000 -0.000 -0.000 3/32928 900.0 1.968 1.968 1.968 0.000 -0.000 -0.000 3/32928 910.0 1.946 1.946 1.946 0.000 -0.000 -0.000 3/32928 920.0 1.925 1.925 1.925 0.000 -0.000 -0.000 3/32928 930.0 1.904 1.904 1.904 0.000 -0.000 -0.000 3/32928 940.0 1.884 1.884 1.884 0.000 -0.000 -0.000 3/32928 950.0 1.864 1.864 1.864 0.000 -0.000 -0.000 3/32928 960.0 1.845 1.845 1.845 0.000 -0.000 -0.000 3/32928 970.0 1.826 1.826 1.826 0.000 -0.000 -0.000 3/32928 980.0 1.807 1.807 1.807 0.000 -0.000 -0.000 3/32928 990.0 1.789 1.789 1.789 0.000 -0.000 -0.000 3/32928 1000.0 1.771 1.771 1.771 0.000 -0.000 -0.000 3/32928Thermal conductivity related properties were written into "kappa-m141414.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 01:46:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|