# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/30626b6b-465d-49c3-b564-79d32daf2c53/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 DySbPt / F-43m (216) / materials id 16327](https://mdr.nims.go.jp/datasets/a1efbf1b-d290-4265-9db0-b309c252b605) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 02:00:04]-------------------------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 3.257338160000001 3.257338160000001 b 3.257338160000001 0.000000000000000 3.257338160000001 c 3.257338160000001 3.257338160000001 0.000000000000000Atomic positions (fractional): *1 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 *2 Dy 0.50000000000000 0.50000000000000 0.50000000000000 162.500 *3 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.514676320000002 0.000000000000000 0.000000000000000 b 0.000000000000000 6.514676320000002 0.000000000000000 c 0.000000000000000 0.000000000000000 6.514676320000002Atomic positions (fractional): *1 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 1 2 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 1 3 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 1 4 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 1 *5 Dy 0.50000000000000 0.00000000000000 0.00000000000000 162.500 > 2 6 Dy 0.50000000000000 0.50000000000000 0.50000000000000 162.500 > 2 7 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 > 2 8 Dy 0.00000000000000 0.50000000000000 0.00000000000000 162.500 > 2 *9 Pt 0.25000000000000 0.75000000000000 0.75000000000000 195.084 > 3 10 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084 > 3 11 Pt 0.75000000000000 0.75000000000000 0.25000000000000 195.084 > 3 12 Pt 0.75000000000000 0.25000000000000 0.75000000000000 195.084 > 3-------------------------------- super cell --------------------------------Lattice vectors: a 13.029352640000004 0.000000000000000 0.000000000000000 b 0.000000000000000 13.029352640000004 0.000000000000000 c 0.000000000000000 0.000000000000000 13.029352640000004Atomic positions (fractional): *1 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 1 2 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 1 3 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 1 4 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 1 5 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 1 6 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 1 7 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 1 8 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 1 9 Sb 0.00000000000000 0.25000000000000 0.25000000000000 121.760 > 1 10 Sb 0.50000000000000 0.25000000000000 0.25000000000000 121.760 > 1 11 Sb 0.00000000000000 0.75000000000000 0.25000000000000 121.760 > 1 12 Sb 0.50000000000000 0.75000000000000 0.25000000000000 121.760 > 1 13 Sb 0.00000000000000 0.25000000000000 0.75000000000000 121.760 > 1 14 Sb 0.50000000000000 0.25000000000000 0.75000000000000 121.760 > 1 15 Sb 0.00000000000000 0.75000000000000 0.75000000000000 121.760 > 1 16 Sb 0.50000000000000 0.75000000000000 0.75000000000000 121.760 > 1 17 Sb 0.25000000000000 0.00000000000000 0.25000000000000 121.760 > 1 18 Sb 0.75000000000000 0.00000000000000 0.25000000000000 121.760 > 1 19 Sb 0.25000000000000 0.50000000000000 0.25000000000000 121.760 > 1 20 Sb 0.75000000000000 0.50000000000000 0.25000000000000 121.760 > 1 21 Sb 0.25000000000000 0.00000000000000 0.75000000000000 121.760 > 1 22 Sb 0.75000000000000 0.00000000000000 0.75000000000000 121.760 > 1 23 Sb 0.25000000000000 0.50000000000000 0.75000000000000 121.760 > 1 24 Sb 0.75000000000000 0.50000000000000 0.75000000000000 121.760 > 1 25 Sb 0.25000000000000 0.25000000000000 0.00000000000000 121.760 > 1 26 Sb 0.75000000000000 0.25000000000000 0.00000000000000 121.760 > 1 27 Sb 0.25000000000000 0.75000000000000 0.00000000000000 121.760 > 1 28 Sb 0.75000000000000 0.75000000000000 0.00000000000000 121.760 > 1 29 Sb 0.25000000000000 0.25000000000000 0.50000000000000 121.760 > 1 30 Sb 0.75000000000000 0.25000000000000 0.50000000000000 121.760 > 1 31 Sb 0.25000000000000 0.75000000000000 0.50000000000000 121.760 > 1 32 Sb 0.75000000000000 0.75000000000000 0.50000000000000 121.760 > 1 *33 Dy 0.25000000000000 0.00000000000000 0.00000000000000 162.500 > 2 34 Dy 0.75000000000000 0.00000000000000 0.00000000000000 162.500 > 2 35 Dy 0.25000000000000 0.50000000000000 0.00000000000000 162.500 > 2 36 Dy 0.75000000000000 0.50000000000000 0.00000000000000 162.500 > 2 37 Dy 0.25000000000000 0.00000000000000 0.50000000000000 162.500 > 2 38 Dy 0.75000000000000 0.00000000000000 0.50000000000000 162.500 > 2 39 Dy 0.25000000000000 0.50000000000000 0.50000000000000 162.500 > 2 40 Dy 0.75000000000000 0.50000000000000 0.50000000000000 162.500 > 2 41 Dy 0.25000000000000 0.25000000000000 0.25000000000000 162.500 > 2 42 Dy 0.75000000000000 0.25000000000000 0.25000000000000 162.500 > 2 43 Dy 0.25000000000000 0.75000000000000 0.25000000000000 162.500 > 2 44 Dy 0.75000000000000 0.75000000000000 0.25000000000000 162.500 > 2 45 Dy 0.25000000000000 0.25000000000000 0.75000000000000 162.500 > 2 46 Dy 0.75000000000000 0.25000000000000 0.75000000000000 162.500 > 2 47 Dy 0.25000000000000 0.75000000000000 0.75000000000000 162.500 > 2 48 Dy 0.75000000000000 0.75000000000000 0.75000000000000 162.500 > 2 49 Dy 0.00000000000000 0.00000000000000 0.25000000000000 162.500 > 2 50 Dy 0.50000000000000 0.00000000000000 0.25000000000000 162.500 > 2 51 Dy 0.00000000000000 0.50000000000000 0.25000000000000 162.500 > 2 52 Dy 0.50000000000000 0.50000000000000 0.25000000000000 162.500 > 2 53 Dy 0.00000000000000 0.00000000000000 0.75000000000000 162.500 > 2 54 Dy 0.50000000000000 0.00000000000000 0.75000000000000 162.500 > 2 55 Dy 0.00000000000000 0.50000000000000 0.75000000000000 162.500 > 2 56 Dy 0.50000000000000 0.50000000000000 0.75000000000000 162.500 > 2 57 Dy 0.00000000000000 0.25000000000000 0.00000000000000 162.500 > 2 58 Dy 0.50000000000000 0.25000000000000 0.00000000000000 162.500 > 2 59 Dy 0.00000000000000 0.75000000000000 0.00000000000000 162.500 > 2 60 Dy 0.50000000000000 0.75000000000000 0.00000000000000 162.500 > 2 61 Dy 0.00000000000000 0.25000000000000 0.50000000000000 162.500 > 2 62 Dy 0.50000000000000 0.25000000000000 0.50000000000000 162.500 > 2 63 Dy 0.00000000000000 0.75000000000000 0.50000000000000 162.500 > 2 64 Dy 0.50000000000000 0.75000000000000 0.50000000000000 162.500 > 2 *65 Pt 0.12500000000000 0.37500000000000 0.37500000000000 195.084 > 3 66 Pt 0.62500000000000 0.37500000000000 0.37500000000000 195.084 > 3 67 Pt 0.12500000000000 0.87500000000000 0.37500000000000 195.084 > 3 68 Pt 0.62500000000000 0.87500000000000 0.37500000000000 195.084 > 3 69 Pt 0.12500000000000 0.37500000000000 0.87500000000000 195.084 > 3 70 Pt 0.62500000000000 0.37500000000000 0.87500000000000 195.084 > 3 71 Pt 0.12500000000000 0.87500000000000 0.87500000000000 195.084 > 3 72 Pt 0.62500000000000 0.87500000000000 0.87500000000000 195.084 > 3 73 Pt 0.12500000000000 0.12500000000000 0.12500000000000 195.084 > 3 74 Pt 0.62500000000000 0.12500000000000 0.12500000000000 195.084 > 3 75 Pt 0.12500000000000 0.62500000000000 0.12500000000000 195.084 > 3 76 Pt 0.62500000000000 0.62500000000000 0.12500000000000 195.084 > 3 77 Pt 0.12500000000000 0.12500000000000 0.62500000000000 195.084 > 3 78 Pt 0.62500000000000 0.12500000000000 0.62500000000000 195.084 > 3 79 Pt 0.12500000000000 0.62500000000000 0.62500000000000 195.084 > 3 80 Pt 0.62500000000000 0.62500000000000 0.62500000000000 195.084 > 3 81 Pt 0.37500000000000 0.37500000000000 0.12500000000000 195.084 > 3 82 Pt 0.87500000000000 0.37500000000000 0.12500000000000 195.084 > 3 83 Pt 0.37500000000000 0.87500000000000 0.12500000000000 195.084 > 3 84 Pt 0.87500000000000 0.87500000000000 0.12500000000000 195.084 > 3 85 Pt 0.37500000000000 0.37500000000000 0.62500000000000 195.084 > 3 86 Pt 0.87500000000000 0.37500000000000 0.62500000000000 195.084 > 3 87 Pt 0.37500000000000 0.87500000000000 0.62500000000000 195.084 > 3 88 Pt 0.87500000000000 0.87500000000000 0.62500000000000 195.084 > 3 89 Pt 0.37500000000000 0.12500000000000 0.37500000000000 195.084 > 3 90 Pt 0.87500000000000 0.12500000000000 0.37500000000000 195.084 > 3 91 Pt 0.37500000000000 0.62500000000000 0.37500000000000 195.084 > 3 92 Pt 0.87500000000000 0.62500000000000 0.37500000000000 195.084 > 3 93 Pt 0.37500000000000 0.12500000000000 0.87500000000000 195.084 > 3 94 Pt 0.87500000000000 0.12500000000000 0.87500000000000 195.084 > 3 95 Pt 0.37500000000000 0.62500000000000 0.87500000000000 195.084 > 3 96 Pt 0.87500000000000 0.62500000000000 0.87500000000000 195.084 > 3----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 38.1265637 0.0000000 0.0000000 0.0000000 38.1265637 0.0000000 0.0000000 0.0000000 38.1265637-------------------------- Born effective charges -------------------------- 1 Sb 0.4231102 0.0000000 0.0000000 0.0000000 0.4231102 0.0000000 0.0000000 0.0000000 0.4231102 2 Dy 1.1824812 0.0000000 0.0000000 0.0000000 1.1824812 0.0000000 0.0000000 0.0000000 1.1824812 3 Pt -1.6055914 0.0000000 0.0000000 0.0000000 -1.6055914 0.0000000 0.0000000 0.0000000 -1.6055914----------------------------------------------------------------------------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: 288/288Permutation basis: 1710/1710Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 85Number of blocks in projector: 85Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 51Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 34Use standard eigh solver.Tree of FC basis block matrices:- (85, 82), data: False|-- (34, 34), data: True|-- (51, 48), data: True-----Solver_atoms: 1 -- 96 / 96Time (Solver_compr_matrix_reshape): 0.004Solver_block: 80 / 80 - Time: 0.024Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.029--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 288/288Permutation basis: 1710/1710Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 85Number of blocks in projector: 85Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 51Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 34Use standard eigh solver.Tree of FC basis block matrices:- (85, 82), data: False|-- (34, 34), data: True|-- (51, 48), 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 02:00:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 02:00:08]-------------------------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 3.257338160000001 3.257338160000001 b 3.257338160000001 0.000000000000000 3.257338160000001 c 3.257338160000001 3.257338160000001 0.000000000000000Atomic positions (fractional): 1 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 2 Dy 0.50000000000000 0.50000000000000 0.50000000000000 162.500 3 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084-------------------------------- supercell ---------------------------------Lattice vectors: a 13.029352640000004 0.000000000000000 0.000000000000000 b 0.000000000000000 13.029352640000004 0.000000000000000 c 0.000000000000000 0.000000000000000 13.029352640000004Atomic positions (fractional): 1 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 1 2 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 1 3 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 1 4 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 1 5 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 1 6 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 1 7 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 1 8 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 1 9 Sb 0.00000000000000 0.25000000000000 0.25000000000000 121.760 > 1 10 Sb 0.50000000000000 0.25000000000000 0.25000000000000 121.760 > 1 11 Sb 0.00000000000000 0.75000000000000 0.25000000000000 121.760 > 1 12 Sb 0.50000000000000 0.75000000000000 0.25000000000000 121.760 > 1 13 Sb 0.00000000000000 0.25000000000000 0.75000000000000 121.760 > 1 14 Sb 0.50000000000000 0.25000000000000 0.75000000000000 121.760 > 1 15 Sb 0.00000000000000 0.75000000000000 0.75000000000000 121.760 > 1 16 Sb 0.50000000000000 0.75000000000000 0.75000000000000 121.760 > 1 17 Sb 0.25000000000000 0.00000000000000 0.25000000000000 121.760 > 1 18 Sb 0.75000000000000 0.00000000000000 0.25000000000000 121.760 > 1 19 Sb 0.25000000000000 0.50000000000000 0.25000000000000 121.760 > 1 20 Sb 0.75000000000000 0.50000000000000 0.25000000000000 121.760 > 1 21 Sb 0.25000000000000 0.00000000000000 0.75000000000000 121.760 > 1 22 Sb 0.75000000000000 0.00000000000000 0.75000000000000 121.760 > 1 23 Sb 0.25000000000000 0.50000000000000 0.75000000000000 121.760 > 1 24 Sb 0.75000000000000 0.50000000000000 0.75000000000000 121.760 > 1 25 Sb 0.25000000000000 0.25000000000000 0.00000000000000 121.760 > 1 26 Sb 0.75000000000000 0.25000000000000 0.00000000000000 121.760 > 1 27 Sb 0.25000000000000 0.75000000000000 0.00000000000000 121.760 > 1 28 Sb 0.75000000000000 0.75000000000000 0.00000000000000 121.760 > 1 29 Sb 0.25000000000000 0.25000000000000 0.50000000000000 121.760 > 1 30 Sb 0.75000000000000 0.25000000000000 0.50000000000000 121.760 > 1 31 Sb 0.25000000000000 0.75000000000000 0.50000000000000 121.760 > 1 32 Sb 0.75000000000000 0.75000000000000 0.50000000000000 121.760 > 1 33 Dy 0.25000000000000 0.00000000000000 0.00000000000000 162.500 > 33 34 Dy 0.75000000000000 0.00000000000000 0.00000000000000 162.500 > 33 35 Dy 0.25000000000000 0.50000000000000 0.00000000000000 162.500 > 33 36 Dy 0.75000000000000 0.50000000000000 0.00000000000000 162.500 > 33 37 Dy 0.25000000000000 0.00000000000000 0.50000000000000 162.500 > 33 38 Dy 0.75000000000000 0.00000000000000 0.50000000000000 162.500 > 33 39 Dy 0.25000000000000 0.50000000000000 0.50000000000000 162.500 > 33 40 Dy 0.75000000000000 0.50000000000000 0.50000000000000 162.500 > 33 41 Dy 0.25000000000000 0.25000000000000 0.25000000000000 162.500 > 33 42 Dy 0.75000000000000 0.25000000000000 0.25000000000000 162.500 > 33 43 Dy 0.25000000000000 0.75000000000000 0.25000000000000 162.500 > 33 44 Dy 0.75000000000000 0.75000000000000 0.25000000000000 162.500 > 33 45 Dy 0.25000000000000 0.25000000000000 0.75000000000000 162.500 > 33 46 Dy 0.75000000000000 0.25000000000000 0.75000000000000 162.500 > 33 47 Dy 0.25000000000000 0.75000000000000 0.75000000000000 162.500 > 33 48 Dy 0.75000000000000 0.75000000000000 0.75000000000000 162.500 > 33 49 Dy 0.00000000000000 0.00000000000000 0.25000000000000 162.500 > 33 50 Dy 0.50000000000000 0.00000000000000 0.25000000000000 162.500 > 33 51 Dy 0.00000000000000 0.50000000000000 0.25000000000000 162.500 > 33 52 Dy 0.50000000000000 0.50000000000000 0.25000000000000 162.500 > 33 53 Dy 0.00000000000000 0.00000000000000 0.75000000000000 162.500 > 33 54 Dy 0.50000000000000 0.00000000000000 0.75000000000000 162.500 > 33 55 Dy 0.00000000000000 0.50000000000000 0.75000000000000 162.500 > 33 56 Dy 0.50000000000000 0.50000000000000 0.75000000000000 162.500 > 33 57 Dy 0.00000000000000 0.25000000000000 0.00000000000000 162.500 > 33 58 Dy 0.50000000000000 0.25000000000000 0.00000000000000 162.500 > 33 59 Dy 0.00000000000000 0.75000000000000 0.00000000000000 162.500 > 33 60 Dy 0.50000000000000 0.75000000000000 0.00000000000000 162.500 > 33 61 Dy 0.00000000000000 0.25000000000000 0.50000000000000 162.500 > 33 62 Dy 0.50000000000000 0.25000000000000 0.50000000000000 162.500 > 33 63 Dy 0.00000000000000 0.75000000000000 0.50000000000000 162.500 > 33 64 Dy 0.50000000000000 0.75000000000000 0.50000000000000 162.500 > 33 65 Pt 0.12500000000000 0.37500000000000 0.37500000000000 195.084 > 65 66 Pt 0.62500000000000 0.37500000000000 0.37500000000000 195.084 > 65 67 Pt 0.12500000000000 0.87500000000000 0.37500000000000 195.084 > 65 68 Pt 0.62500000000000 0.87500000000000 0.37500000000000 195.084 > 65 69 Pt 0.12500000000000 0.37500000000000 0.87500000000000 195.084 > 65 70 Pt 0.62500000000000 0.37500000000000 0.87500000000000 195.084 > 65 71 Pt 0.12500000000000 0.87500000000000 0.87500000000000 195.084 > 65 72 Pt 0.62500000000000 0.87500000000000 0.87500000000000 195.084 > 65 73 Pt 0.12500000000000 0.12500000000000 0.12500000000000 195.084 > 65 74 Pt 0.62500000000000 0.12500000000000 0.12500000000000 195.084 > 65 75 Pt 0.12500000000000 0.62500000000000 0.12500000000000 195.084 > 65 76 Pt 0.62500000000000 0.62500000000000 0.12500000000000 195.084 > 65 77 Pt 0.12500000000000 0.12500000000000 0.62500000000000 195.084 > 65 78 Pt 0.62500000000000 0.12500000000000 0.62500000000000 195.084 > 65 79 Pt 0.12500000000000 0.62500000000000 0.62500000000000 195.084 > 65 80 Pt 0.62500000000000 0.62500000000000 0.62500000000000 195.084 > 65 81 Pt 0.37500000000000 0.37500000000000 0.12500000000000 195.084 > 65 82 Pt 0.87500000000000 0.37500000000000 0.12500000000000 195.084 > 65 83 Pt 0.37500000000000 0.87500000000000 0.12500000000000 195.084 > 65 84 Pt 0.87500000000000 0.87500000000000 0.12500000000000 195.084 > 65 85 Pt 0.37500000000000 0.37500000000000 0.62500000000000 195.084 > 65 86 Pt 0.87500000000000 0.37500000000000 0.62500000000000 195.084 > 65 87 Pt 0.37500000000000 0.87500000000000 0.62500000000000 195.084 > 65 88 Pt 0.87500000000000 0.87500000000000 0.62500000000000 195.084 > 65 89 Pt 0.37500000000000 0.12500000000000 0.37500000000000 195.084 > 65 90 Pt 0.87500000000000 0.12500000000000 0.37500000000000 195.084 > 65 91 Pt 0.37500000000000 0.62500000000000 0.37500000000000 195.084 > 65 92 Pt 0.87500000000000 0.62500000000000 0.37500000000000 195.084 > 65 93 Pt 0.37500000000000 0.12500000000000 0.87500000000000 195.084 > 65 94 Pt 0.87500000000000 0.12500000000000 0.87500000000000 195.084 > 65 95 Pt 0.37500000000000 0.62500000000000 0.87500000000000 195.084 > 65 96 Pt 0.87500000000000 0.62500000000000 0.87500000000000 195.084 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 38.1265637 0.0000000 0.0000000 0.0000000 38.1265637 0.0000000 0.0000000 0.0000000 38.1265637-------------------------- Born effective charges -------------------------- 1 Sb 0.4231102 0.0000000 0.0000000 0.0000000 0.4231102 0.0000000 0.0000000 0.0000000 0.4231102 2 Dy 1.1824812 0.0000000 0.0000000 0.0000000 1.1824812 0.0000000 0.0000000 0.0000000 1.1824812 3 Pt -1.6055914 0.0000000 0.0000000 0.0000000 -1.6055914 0.0000000 0.0000000 0.0000000 -1.6055914----------------------------------------------------------------------------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[ 33, 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]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000001 (xzy) 0.00000001 (xzy) 0.00000001 (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 02:00:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 02:00:10]-------------------------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 3.257338160000001 3.257338160000001 b 3.257338160000001 0.000000000000000 3.257338160000001 c 3.257338160000001 3.257338160000001 0.000000000000000Atomic positions (fractional): 1 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 2 Dy 0.50000000000000 0.50000000000000 0.50000000000000 162.500 3 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084-------------------------------- supercell ---------------------------------Lattice vectors: a 13.029352640000004 0.000000000000000 0.000000000000000 b 0.000000000000000 13.029352640000004 0.000000000000000 c 0.000000000000000 0.000000000000000 13.029352640000004Atomic positions (fractional): 1 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 1 2 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 1 3 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 1 4 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 1 5 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 1 6 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 1 7 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 1 8 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 1 9 Sb 0.00000000000000 0.25000000000000 0.25000000000000 121.760 > 1 10 Sb 0.50000000000000 0.25000000000000 0.25000000000000 121.760 > 1 11 Sb 0.00000000000000 0.75000000000000 0.25000000000000 121.760 > 1 12 Sb 0.50000000000000 0.75000000000000 0.25000000000000 121.760 > 1 13 Sb 0.00000000000000 0.25000000000000 0.75000000000000 121.760 > 1 14 Sb 0.50000000000000 0.25000000000000 0.75000000000000 121.760 > 1 15 Sb 0.00000000000000 0.75000000000000 0.75000000000000 121.760 > 1 16 Sb 0.50000000000000 0.75000000000000 0.75000000000000 121.760 > 1 17 Sb 0.25000000000000 0.00000000000000 0.25000000000000 121.760 > 1 18 Sb 0.75000000000000 0.00000000000000 0.25000000000000 121.760 > 1 19 Sb 0.25000000000000 0.50000000000000 0.25000000000000 121.760 > 1 20 Sb 0.75000000000000 0.50000000000000 0.25000000000000 121.760 > 1 21 Sb 0.25000000000000 0.00000000000000 0.75000000000000 121.760 > 1 22 Sb 0.75000000000000 0.00000000000000 0.75000000000000 121.760 > 1 23 Sb 0.25000000000000 0.50000000000000 0.75000000000000 121.760 > 1 24 Sb 0.75000000000000 0.50000000000000 0.75000000000000 121.760 > 1 25 Sb 0.25000000000000 0.25000000000000 0.00000000000000 121.760 > 1 26 Sb 0.75000000000000 0.25000000000000 0.00000000000000 121.760 > 1 27 Sb 0.25000000000000 0.75000000000000 0.00000000000000 121.760 > 1 28 Sb 0.75000000000000 0.75000000000000 0.00000000000000 121.760 > 1 29 Sb 0.25000000000000 0.25000000000000 0.50000000000000 121.760 > 1 30 Sb 0.75000000000000 0.25000000000000 0.50000000000000 121.760 > 1 31 Sb 0.25000000000000 0.75000000000000 0.50000000000000 121.760 > 1 32 Sb 0.75000000000000 0.75000000000000 0.50000000000000 121.760 > 1 33 Dy 0.25000000000000 0.00000000000000 0.00000000000000 162.500 > 33 34 Dy 0.75000000000000 0.00000000000000 0.00000000000000 162.500 > 33 35 Dy 0.25000000000000 0.50000000000000 0.00000000000000 162.500 > 33 36 Dy 0.75000000000000 0.50000000000000 0.00000000000000 162.500 > 33 37 Dy 0.25000000000000 0.00000000000000 0.50000000000000 162.500 > 33 38 Dy 0.75000000000000 0.00000000000000 0.50000000000000 162.500 > 33 39 Dy 0.25000000000000 0.50000000000000 0.50000000000000 162.500 > 33 40 Dy 0.75000000000000 0.50000000000000 0.50000000000000 162.500 > 33 41 Dy 0.25000000000000 0.25000000000000 0.25000000000000 162.500 > 33 42 Dy 0.75000000000000 0.25000000000000 0.25000000000000 162.500 > 33 43 Dy 0.25000000000000 0.75000000000000 0.25000000000000 162.500 > 33 44 Dy 0.75000000000000 0.75000000000000 0.25000000000000 162.500 > 33 45 Dy 0.25000000000000 0.25000000000000 0.75000000000000 162.500 > 33 46 Dy 0.75000000000000 0.25000000000000 0.75000000000000 162.500 > 33 47 Dy 0.25000000000000 0.75000000000000 0.75000000000000 162.500 > 33 48 Dy 0.75000000000000 0.75000000000000 0.75000000000000 162.500 > 33 49 Dy 0.00000000000000 0.00000000000000 0.25000000000000 162.500 > 33 50 Dy 0.50000000000000 0.00000000000000 0.25000000000000 162.500 > 33 51 Dy 0.00000000000000 0.50000000000000 0.25000000000000 162.500 > 33 52 Dy 0.50000000000000 0.50000000000000 0.25000000000000 162.500 > 33 53 Dy 0.00000000000000 0.00000000000000 0.75000000000000 162.500 > 33 54 Dy 0.50000000000000 0.00000000000000 0.75000000000000 162.500 > 33 55 Dy 0.00000000000000 0.50000000000000 0.75000000000000 162.500 > 33 56 Dy 0.50000000000000 0.50000000000000 0.75000000000000 162.500 > 33 57 Dy 0.00000000000000 0.25000000000000 0.00000000000000 162.500 > 33 58 Dy 0.50000000000000 0.25000000000000 0.00000000000000 162.500 > 33 59 Dy 0.00000000000000 0.75000000000000 0.00000000000000 162.500 > 33 60 Dy 0.50000000000000 0.75000000000000 0.00000000000000 162.500 > 33 61 Dy 0.00000000000000 0.25000000000000 0.50000000000000 162.500 > 33 62 Dy 0.50000000000000 0.25000000000000 0.50000000000000 162.500 > 33 63 Dy 0.00000000000000 0.75000000000000 0.50000000000000 162.500 > 33 64 Dy 0.50000000000000 0.75000000000000 0.50000000000000 162.500 > 33 65 Pt 0.12500000000000 0.37500000000000 0.37500000000000 195.084 > 65 66 Pt 0.62500000000000 0.37500000000000 0.37500000000000 195.084 > 65 67 Pt 0.12500000000000 0.87500000000000 0.37500000000000 195.084 > 65 68 Pt 0.62500000000000 0.87500000000000 0.37500000000000 195.084 > 65 69 Pt 0.12500000000000 0.37500000000000 0.87500000000000 195.084 > 65 70 Pt 0.62500000000000 0.37500000000000 0.87500000000000 195.084 > 65 71 Pt 0.12500000000000 0.87500000000000 0.87500000000000 195.084 > 65 72 Pt 0.62500000000000 0.87500000000000 0.87500000000000 195.084 > 65 73 Pt 0.12500000000000 0.12500000000000 0.12500000000000 195.084 > 65 74 Pt 0.62500000000000 0.12500000000000 0.12500000000000 195.084 > 65 75 Pt 0.12500000000000 0.62500000000000 0.12500000000000 195.084 > 65 76 Pt 0.62500000000000 0.62500000000000 0.12500000000000 195.084 > 65 77 Pt 0.12500000000000 0.12500000000000 0.62500000000000 195.084 > 65 78 Pt 0.62500000000000 0.12500000000000 0.62500000000000 195.084 > 65 79 Pt 0.12500000000000 0.62500000000000 0.62500000000000 195.084 > 65 80 Pt 0.62500000000000 0.62500000000000 0.62500000000000 195.084 > 65 81 Pt 0.37500000000000 0.37500000000000 0.12500000000000 195.084 > 65 82 Pt 0.87500000000000 0.37500000000000 0.12500000000000 195.084 > 65 83 Pt 0.37500000000000 0.87500000000000 0.12500000000000 195.084 > 65 84 Pt 0.87500000000000 0.87500000000000 0.12500000000000 195.084 > 65 85 Pt 0.37500000000000 0.37500000000000 0.62500000000000 195.084 > 65 86 Pt 0.87500000000000 0.37500000000000 0.62500000000000 195.084 > 65 87 Pt 0.37500000000000 0.87500000000000 0.62500000000000 195.084 > 65 88 Pt 0.87500000000000 0.87500000000000 0.62500000000000 195.084 > 65 89 Pt 0.37500000000000 0.12500000000000 0.37500000000000 195.084 > 65 90 Pt 0.87500000000000 0.12500000000000 0.37500000000000 195.084 > 65 91 Pt 0.37500000000000 0.62500000000000 0.37500000000000 195.084 > 65 92 Pt 0.87500000000000 0.62500000000000 0.37500000000000 195.084 > 65 93 Pt 0.37500000000000 0.12500000000000 0.87500000000000 195.084 > 65 94 Pt 0.87500000000000 0.12500000000000 0.87500000000000 195.084 > 65 95 Pt 0.37500000000000 0.62500000000000 0.87500000000000 195.084 > 65 96 Pt 0.87500000000000 0.62500000000000 0.87500000000000 195.084 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 38.1265637 0.0000000 0.0000000 0.0000000 38.1265637 0.0000000 0.0000000 0.0000000 38.1265637-------------------------- Born effective charges -------------------------- 1 Sb 0.4231102 0.0000000 0.0000000 0.0000000 0.4231102 0.0000000 0.0000000 0.0000000 0.4231102 2 Dy 1.1824812 0.0000000 0.0000000 0.0000000 1.1824812 0.0000000 0.0000000 0.0000000 1.1824812 3 Pt -1.6055914 0.0000000 0.0000000 0.0000000 -1.6055914 0.0000000 0.0000000 0.0000000 -1.6055914----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000001 (xzy) 0.00000001 (xzy) 0.00000001 (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 ... [ 13 13 13 ]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: 1.01, Number of G-points: 307, Lambda: 0.65Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/84) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 84Calculating 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 4.001 ( 0.000 0.000 -0.000) 0.000 4.001 ( 0.000 0.000 -0.000) 0.000 4.001 ( 0.000 0.000 -0.000) 0.000 4.614 ( 0.000 -0.000 0.000) 0.000 4.614 ( 0.000 0.000 0.000) 0.000 4.614 ( 0.000 0.000 -0.000) 0.000======================= Grid point 1 (2/84) =======================q-point: ( 0.08 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.445 ( -12.357 12.357 12.357) 21.402 0.445 ( -12.357 12.357 12.357) 21.402 0.825 ( -22.802 22.802 22.802) 39.494 4.008 ( -0.364 0.364 0.364) 0.631 4.008 ( -0.364 0.364 0.364) 0.631 4.028 ( 0.651 -0.651 -0.651) 1.127 4.606 ( 0.439 -0.439 -0.439) 0.761 4.606 ( 0.439 -0.439 -0.439) 0.761 4.640 ( -0.951 0.951 0.951) 1.648======================= Grid point 2 (3/84) =======================q-point: ( 0.15 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.869 ( -11.512 11.512 11.512) 19.939 0.869 ( -11.512 11.512 11.512) 19.939 1.597 ( -20.523 20.523 20.523) 35.547 3.997 ( 1.035 -1.035 -1.035) 1.792 4.023 ( -0.409 0.409 0.409) 0.708 4.023 ( -0.409 0.409 0.409) 0.708 4.582 ( 0.870 -0.870 -0.870) 1.506 4.582 ( 0.870 -0.870 -0.870) 1.506 4.684 ( -1.448 1.448 1.448) 2.508======================= Grid point 3 (4/84) =======================q-point: ( 0.23 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.254 ( -10.169 10.169 10.169) 17.614 1.254 ( -10.169 10.169 10.169) 17.614 2.259 ( -16.525 16.525 16.525) 28.622 3.964 ( 0.636 -0.636 -0.636) 1.102 4.032 ( -0.054 0.054 0.054) 0.094 4.032 ( -0.054 0.054 0.054) 0.094 4.545 ( 1.192 -1.192 -1.192) 2.064 4.545 ( 1.192 -1.192 -1.192) 2.064 4.735 ( -1.319 1.319 1.319) 2.285======================= Grid point 4 (5/84) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.583 ( -8.255 8.255 8.255) 14.297 1.583 ( -8.255 8.255 8.255) 14.297 2.744 ( -10.575 10.575 10.575) 18.316 3.968 ( -1.141 1.141 1.141) 1.976 4.025 ( 0.473 -0.473 -0.473) 0.819 4.025 ( 0.473 -0.473 -0.473) 0.819 4.501 ( 1.235 -1.235 -1.235) 2.139 4.501 ( 1.235 -1.235 -1.235) 2.139 4.773 ( -0.755 0.755 0.755) 1.308======================= Grid point 5 (6/84) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.830 ( -5.558 5.558 5.558) 9.627 1.830 ( -5.558 5.558 5.558) 9.627 3.003 ( -4.323 4.323 4.323) 7.488 4.002 ( 0.729 -0.729 -0.729) 1.263 4.002 ( 0.729 -0.729 -0.729) 1.263 4.046 ( -2.926 2.926 2.926) 5.068 4.462 ( 0.915 -0.915 -0.915) 1.585 4.462 ( 0.915 -0.915 -0.915) 1.585 4.788 ( -0.151 0.151 0.151) 0.262======================= Grid point 6 (7/84) =======================q-point: ( 0.46 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.966 ( -1.993 1.993 1.993) 3.452 1.966 ( -1.993 1.993 1.993) 3.452 3.087 ( -0.899 0.899 0.899) 1.557 3.981 ( 0.363 -0.363 -0.363) 0.629 3.981 ( 0.363 -0.363 -0.363) 0.629 4.136 ( -1.597 1.597 1.597) 2.766 4.440 ( 0.333 -0.333 -0.333) 0.577 4.440 ( 0.333 -0.333 -0.333) 0.577 4.788 ( 0.065 -0.065 -0.065) 0.113======================= Grid point 14 (8/84) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.506 ( 0.000 -0.000 20.992) 20.992 0.506 ( 0.000 -0.000 20.992) 20.992 0.952 ( 0.000 -0.000 38.818) 38.818 3.972 ( -0.000 0.000 -2.391) 2.391 3.972 ( -0.000 0.000 -2.391) 2.391 4.104 ( 0.000 -0.000 5.226) 5.226 4.549 ( -0.000 0.000 -6.111) 6.111 4.651 ( 0.000 -0.000 2.933) 2.933 4.651 ( 0.000 -0.000 2.933) 2.933======================= Grid point 15 (9/84) =======================q-point: ( 0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.828 ( -6.227 6.227 17.982) 20.023 0.835 ( -6.532 6.532 18.149) 20.365 1.529 ( -10.790 10.790 31.794) 35.266 3.944 ( -0.427 0.427 -3.837) 3.884 3.951 ( -1.039 1.039 -3.383) 3.688 4.156 ( 1.672 -1.672 7.406) 7.775 4.472 ( -0.914 0.914 -8.259) 8.360 4.673 ( 1.455 -1.455 3.795) 4.317 4.698 ( -0.519 0.519 3.603) 3.677======================= Grid point 16 (10/84) =======================q-point: ( 0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.188 ( -7.541 7.541 14.755) 18.205 1.202 ( -7.382 7.382 15.400) 18.605 2.141 ( -12.655 12.655 23.250) 29.341 3.899 ( -0.411 0.411 -5.295) 5.327 3.937 ( -1.648 1.648 -4.370) 4.952 4.199 ( 2.481 -2.481 8.006) 8.741 4.402 ( -1.783 1.783 -8.673) 9.032 4.670 ( 2.781 -2.781 4.150) 5.717 4.754 ( -0.385 0.385 3.810) 3.849======================= Grid point 17 (11/84) =======================q-point: ( 0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.519 ( -6.972 6.972 11.880) 15.439 1.536 ( -6.508 6.508 12.846) 15.802 2.641 ( -10.208 10.208 14.584) 20.520 3.848 ( -1.671 1.671 -6.921) 7.313 3.923 ( -1.896 1.896 -5.104) 5.765 4.218 ( 2.205 -2.205 4.213) 5.242 4.365 ( -1.382 1.382 -3.391) 3.913 4.641 ( 3.779 -3.779 4.004) 6.678 4.801 ( 0.187 -0.187 3.665) 3.674======================= Grid point 18 (12/84) =======================q-point: ( 0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.787 ( -5.143 5.143 8.817) 11.430 1.804 ( -4.560 4.560 9.983) 11.885 2.949 ( -5.362 5.362 6.294) 9.854 3.819 ( -3.771 3.771 -9.169) 10.607 3.909 ( -2.109 2.109 -5.098) 5.906 4.210 ( -0.122 0.122 -0.172) 0.243 4.384 ( 0.542 -0.542 4.255) 4.324 4.589 ( 4.216 -4.216 3.399) 6.863 4.830 ( 0.990 -0.990 3.569) 3.834======================= Grid point 19 (13/84) =======================q-point: ( 0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.959 ( -2.156 2.156 5.174) 6.006 1.976 ( -1.541 1.541 6.556) 6.908 3.067 ( -1.717 1.717 1.090) 2.661 3.796 ( -4.562 4.562 -11.783) 13.433 3.909 ( -2.578 2.578 -3.883) 5.327 4.234 ( -1.720 1.720 0.281) 2.448 4.422 ( 1.769 -1.769 6.049) 6.546 4.526 ( 3.932 -3.932 2.344) 6.035 4.842 ( 1.676 -1.676 4.066) 4.707======================= Grid point 20 (14/84) =======================q-point: (-0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.004 ( 1.606 -1.606 1.155) 2.548 2.023 ( 2.295 -2.295 2.737) 4.246 3.086 ( -0.091 0.091 -0.899) 0.908 3.761 ( -5.093 5.093 -12.918) 14.790 3.944 ( -3.099 3.099 -1.503) 4.634 4.274 ( 0.793 -0.793 3.082) 3.280 4.437 ( 0.859 -0.859 2.385) 2.677 4.463 ( 2.910 -2.910 0.819) 4.196 4.851 ( 2.111 -2.111 5.080) 5.892======================= Grid point 21 (15/84) =======================q-point: (-0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.913 ( 5.327 -5.327 -2.337) 7.888 1.934 ( 6.137 -6.137 -0.720) 8.709 3.043 ( 2.454 -2.454 -2.777) 4.444 3.740 ( -5.813 5.813 -12.256) 14.758 4.016 ( -2.823 2.823 1.353) 4.215 4.240 ( 5.641 -5.641 4.550) 9.183 4.411 ( 1.169 -1.169 -1.215) 2.052 4.466 ( -2.264 2.264 -0.097) 3.203 4.858 ( 2.606 -2.606 5.267) 6.428======================= Grid point 22 (16/84) =======================q-point: (-0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.707 ( 8.433 -8.433 -4.550) 12.764 1.726 ( 9.301 -9.301 -3.083) 13.510 2.869 ( 8.196 -8.196 -6.566) 13.322 3.752 ( -6.061 6.061 -9.287) 12.638 4.095 ( -0.840 0.840 3.872) 4.050 4.152 ( 5.250 -5.250 3.753) 8.319 4.385 ( -1.470 1.470 -3.478) 4.052 4.525 ( -2.297 2.297 0.349) 3.267 4.848 ( 3.166 -3.166 4.404) 6.281======================= Grid point 23 (17/84) =======================q-point: (-0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.418 ( 10.914 -10.914 -5.275) 16.312 1.432 ( 11.738 -11.738 -4.148) 17.110 2.492 ( 15.429 -15.429 -9.412) 23.764 3.804 ( -5.569 5.569 -5.645) 9.690 4.093 ( 3.076 -3.076 2.796) 5.171 4.130 ( 1.922 -1.922 4.064) 4.889 4.406 ( -4.008 4.008 -3.857) 6.856 4.575 ( -1.514 1.514 0.302) 2.162 4.812 ( 3.554 -3.554 3.129) 5.920======================= Grid point 24 (18/84) =======================q-point: (-0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.077 ( 12.988 -12.988 -4.245) 18.852 1.084 ( 13.646 -13.646 -3.699) 19.649 1.943 ( 21.611 -21.611 -8.163) 31.634 3.872 ( -4.332 4.332 -2.890) 6.773 4.067 ( 1.567 -1.567 1.671) 2.776 4.108 ( 2.716 -2.716 1.924) 4.296 4.471 ( -4.088 4.088 -1.948) 6.101 4.603 ( -0.804 0.804 -0.026) 1.138 4.756 ( 3.526 -3.526 1.679) 5.262======================= Grid point 25 (19/84) =======================q-point: (-0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.717 ( 14.889 -14.889 0.000) 21.056 0.720 ( 14.573 -14.573 0.000) 20.609 1.319 ( 26.011 -26.011 0.000) 36.785 3.938 ( -2.756 2.756 0.000) 3.898 4.052 ( 0.669 -0.669 0.000) 0.946 4.058 ( 2.239 -2.239 0.000) 3.167 4.544 ( -2.911 2.911 0.000) 4.117 4.616 ( -0.349 0.349 0.000) 0.493 4.689 ( 2.903 -2.903 0.000) 4.106======================= Grid point 28 (20/84) =======================q-point: ( 0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.983 ( 0.000 -0.000 19.325) 19.325 0.983 ( 0.000 -0.000 19.325) 19.325 1.799 ( 0.000 -0.000 32.286) 32.286 3.895 ( -0.000 0.000 -4.046) 4.046 3.895 ( -0.000 0.000 -4.046) 4.046 4.236 ( 0.000 -0.000 0.051) 0.051 4.382 ( -0.000 0.000 -2.135) 2.135 4.739 ( 0.000 -0.000 4.251) 4.251 4.739 ( 0.000 -0.000 4.251) 4.251======================= Grid point 29 (21/84) =======================q-point: ( 0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.249 ( -3.539 3.539 17.335) 18.043 1.259 ( -4.219 4.219 17.416) 18.410 2.221 ( -5.521 5.521 25.727) 26.885 3.836 ( 0.445 -0.445 -5.473) 5.509 3.853 ( -0.869 0.869 -4.873) 5.026 4.166 ( -1.793 1.793 -11.639) 11.912 4.426 ( 1.655 -1.655 9.654) 9.934 4.772 ( 1.510 -1.510 4.309) 4.810 4.794 ( -0.313 0.313 4.319) 4.342======================= Grid point 30 (22/84) =======================q-point: ( 0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.538 ( -4.663 4.663 14.583) 16.005 1.566 ( -5.080 5.080 15.048) 16.675 2.626 ( -6.739 6.739 16.944) 19.440 3.743 ( 0.360 -0.360 -8.253) 8.269 3.819 ( -1.510 1.510 -5.683) 6.071 4.085 ( -3.418 3.418 -12.043) 12.976 4.502 ( 2.778 -2.778 11.897) 12.529 4.768 ( 2.930 -2.930 3.997) 5.757 4.851 ( -0.096 0.096 4.332) 4.335======================= Grid point 31 (23/84) =======================q-point: ( 0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.799 ( -4.044 4.044 11.541) 12.880 1.839 ( -3.981 3.981 12.546) 13.751 2.912 ( -4.664 4.664 8.003) 10.371 3.639 ( -1.393 1.393 -10.935) 11.111 3.792 ( -2.151 2.151 -6.012) 6.737 4.050 ( -4.493 4.493 -9.468) 11.402 4.572 ( 3.342 -3.342 11.855) 12.762 4.729 ( 4.055 -4.055 3.399) 6.666 4.899 ( 0.557 -0.557 4.738) 4.803======================= Grid point 32 (24/84) =======================q-point: ( 0.46 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.988 ( -1.942 1.942 7.976) 8.436 2.038 ( -1.554 1.554 9.577) 9.826 3.038 ( -1.824 1.824 1.386) 2.928 3.555 ( -3.265 3.265 -12.607) 13.426 3.785 ( -3.127 3.127 -5.310) 6.910 4.080 ( -5.745 5.745 -5.890) 10.035 4.613 ( 4.046 -4.046 9.374) 10.982 4.660 ( 4.691 -4.691 2.594) 7.124 4.939 ( 1.331 -1.331 5.915) 6.207======================= Grid point 33 (25/84) =======================q-point: ( 0.54 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.068 ( 1.265 -1.265 3.959) 4.345 2.128 ( 1.908 -1.908 6.082) 6.654 3.064 ( -0.738 0.738 -1.047) 1.478 3.493 ( -4.323 4.323 -13.010) 14.375 3.822 ( -4.425 4.425 -3.455) 7.148 4.172 ( -6.171 6.171 -2.908) 9.200 4.573 ( 4.740 -4.740 1.624) 6.897 4.591 ( 5.246 -5.246 5.397) 9.175 4.975 ( 2.073 -2.073 6.850) 7.451======================= Grid point 34 (26/84) =======================q-point: (-0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.022 ( 4.735 -4.735 0.421) 6.709 2.089 ( 5.702 -5.702 2.671) 8.494 3.053 ( 0.655 -0.655 -1.677) 1.916 3.463 ( -5.618 5.618 -11.303) 13.816 3.912 ( -5.435 5.435 -1.174) 7.775 4.286 ( -4.765 4.765 -0.620) 6.767 4.478 ( 4.249 -4.249 0.507) 6.031 4.501 ( 5.655 -5.655 2.054) 8.257 4.996 ( 2.836 -2.836 6.173) 7.361======================= Grid point 35 (27/84) =======================q-point: (-0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.864 ( 7.760 -7.760 -1.615) 11.093 1.930 ( 8.967 -8.967 0.292) 12.685 2.965 ( 4.789 -4.789 -3.306) 7.537 3.501 ( -6.816 6.816 -7.182) 12.021 4.042 ( -5.551 5.551 0.808) 7.891 4.316 ( 4.560 -4.560 2.023) 6.758 4.386 ( 3.368 -3.368 -0.818) 4.833 4.447 ( -2.500 2.500 -0.981) 3.669 4.984 ( 3.477 -3.477 4.400) 6.599======================= Grid point 36 (28/84) =======================q-point: (-0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.629 ( 10.186 -10.186 -1.797) 14.517 1.684 ( 11.446 -11.446 -0.676) 16.201 2.736 ( 11.174 -11.174 -3.605) 16.208 3.604 ( -6.794 6.794 -3.116) 10.101 4.181 ( -3.676 3.676 3.077) 6.041 4.211 ( 4.846 -4.846 1.217) 6.960 4.304 ( 1.261 -1.261 -2.983) 3.476 4.516 ( -3.063 3.063 -0.446) 4.354 4.936 ( 3.858 -3.858 2.232) 5.894======================= Grid point 37 (29/84) =======================q-point: (-0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.353 ( 12.037 -12.037 0.000) 17.024 1.386 ( 13.161 -13.161 0.000) 18.612 2.369 ( 17.531 -17.531 0.000) 24.793 3.736 ( -5.738 5.738 0.000) 8.115 4.127 ( 2.898 -2.898 0.000) 4.098 4.192 ( 3.210 -3.210 0.000) 4.540 4.347 ( -5.233 5.233 0.000) 7.401 4.571 ( -1.813 1.813 0.000) 2.565 4.857 ( 3.914 -3.914 0.000) 5.535======================= Grid point 42 (30/84) =======================q-point: ( 0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.416 ( 0.000 -0.000 17.307) 17.307 1.416 ( 0.000 -0.000 17.307) 17.307 2.450 ( 0.000 -0.000 22.463) 22.463 3.781 ( -0.000 0.000 -5.644) 5.644 3.781 ( -0.000 0.000 -5.644) 5.644 3.977 ( -0.000 0.000 -15.126) 15.126 4.579 ( 0.000 -0.000 12.071) 12.071 4.841 ( 0.000 -0.000 4.205) 4.205 4.841 ( 0.000 -0.000 4.205) 4.205======================= Grid point 43 (31/84) =======================q-point: ( 0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.640 ( -2.066 2.066 15.710) 15.979 1.651 ( -2.937 2.937 15.749) 16.287 2.715 ( -2.585 2.585 15.899) 16.314 3.669 ( 2.124 -2.124 -9.398) 9.866 3.719 ( -0.838 0.838 -6.511) 6.618 3.850 ( -3.688 3.688 -12.965) 13.974 4.702 ( 1.862 -1.862 12.354) 12.631 4.869 ( 1.614 -1.614 3.815) 4.445 4.895 ( -0.470 0.470 4.271) 4.323======================= Grid point 44 (32/84) =======================q-point: ( 0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.869 ( -2.509 2.509 13.269) 13.735 1.905 ( -3.466 3.466 13.575) 14.433 2.923 ( -2.568 2.568 8.114) 8.890 3.496 ( 0.922 -0.922 -12.227) 12.296 3.668 ( -1.741 1.741 -7.005) 7.425 3.823 ( -4.940 4.940 -9.489) 11.783 4.778 ( 2.966 -2.966 10.081) 10.919 4.854 ( 3.134 -3.134 3.206) 5.470 4.965 ( -0.281 0.281 5.824) 5.837======================= Grid point 45 (33/84) =======================q-point: ( 0.46 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.056 ( -1.359 1.359 10.004) 10.187 2.118 ( -2.013 2.013 10.909) 11.274 3.017 ( -1.089 1.089 1.005) 1.838 3.356 ( -1.179 1.179 -11.840) 11.957 3.643 ( -2.983 2.983 -6.469) 7.723 3.862 ( -6.350 6.350 -6.379) 11.015 4.799 ( 4.348 -4.348 2.464) 6.624 4.800 ( 3.560 -3.560 6.566) 8.274 5.040 ( 0.609 -0.609 7.331) 7.382======================= Grid point 46 (34/84) =======================q-point: ( 0.54 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.155 ( 1.103 -1.103 5.964) 6.165 2.244 ( 0.851 -0.851 7.592) 7.687 3.027 ( -0.961 0.961 -1.913) 2.346 3.267 ( -2.449 2.449 -10.763) 11.306 3.665 ( -4.618 4.618 -4.586) 7.980 3.969 ( -7.484 7.484 -3.508) 11.150 4.711 ( 5.085 -5.085 1.655) 7.379 4.764 ( 4.620 -4.620 3.718) 7.518 5.101 ( 1.539 -1.539 6.910) 7.244======================= Grid point 47 (35/84) =======================q-point: (-0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.142 ( 4.021 -4.021 2.198) 6.097 2.251 ( 4.374 -4.374 3.995) 7.364 3.036 ( -0.895 0.895 -0.854) 1.527 3.222 ( -4.116 4.116 -9.170) 10.861 3.753 ( -6.073 6.073 -2.172) 8.859 4.119 ( -7.449 7.449 -1.569) 10.651 4.602 ( 5.262 -5.262 0.853) 7.490 4.670 ( 5.997 -5.997 1.760) 8.661 5.125 ( 2.408 -2.408 5.004) 6.052======================= Grid point 48 (36/84) =======================q-point: (-0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.027 ( 6.603 -6.603 0.075) 9.338 2.138 ( 7.535 -7.535 1.229) 10.727 3.018 ( 1.914 -1.914 -0.968) 2.875 3.269 ( -6.750 6.750 -4.413) 10.516 3.892 ( -6.783 6.783 -0.461) 9.604 4.271 ( -6.144 6.144 -0.430) 8.700 4.487 ( 4.957 -4.957 0.179) 7.013 4.531 ( 6.666 -6.666 0.574) 9.445 5.104 ( 3.132 -3.132 2.522) 5.097======================= Grid point 49 (37/84) =======================q-point: (-0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.844 ( 8.666 -8.666 0.000) 12.255 1.936 ( 9.904 -9.904 0.000) 14.007 2.919 ( 6.006 -6.006 0.000) 8.494 3.416 ( -7.406 7.406 0.000) 10.474 4.052 ( -6.746 6.746 0.000) 9.540 4.339 ( 3.846 -3.846 0.000) 5.439 4.376 ( 4.381 -4.381 0.000) 6.195 4.435 ( -2.115 2.115 0.000) 2.992 5.039 ( 3.629 -3.629 0.000) 5.133======================= Grid point 56 (38/84) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.801 ( 0.000 -0.000 15.333) 15.333 1.801 ( 0.000 -0.000 15.333) 15.333 2.854 ( 0.000 -0.000 11.774) 11.774 3.606 ( -0.000 0.000 -15.419) 15.419 3.626 ( -0.000 0.000 -7.420) 7.420 3.626 ( -0.000 0.000 -7.420) 7.420 4.875 ( 0.000 -0.000 12.376) 12.376 4.931 ( 0.000 -0.000 3.398) 3.398 4.931 ( 0.000 -0.000 3.398) 3.398======================= Grid point 57 (39/84) =======================q-point: ( 0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.988 ( -0.998 0.998 13.720) 13.793 2.001 ( -1.973 1.973 13.747) 14.027 2.970 ( -0.682 0.682 5.573) 5.655 3.392 ( 2.317 -2.317 -11.984) 12.424 3.547 ( -1.037 1.037 -7.931) 8.066 3.602 ( -4.416 4.416 -8.658) 10.676 4.936 ( 2.179 -2.179 5.220) 6.062 4.948 ( 1.709 -1.709 2.791) 3.692 5.032 ( -0.870 0.870 8.775) 8.860======================= Grid point 58 (40/84) =======================q-point: ( 0.46 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.157 ( -0.616 0.616 10.807) 10.842 2.200 ( -2.022 2.022 11.107) 11.469 3.001 ( -0.149 0.149 -1.907) 1.918 3.233 ( 0.971 -0.971 -8.028) 8.144 3.496 ( -2.466 2.466 -7.274) 8.067 3.637 ( -6.188 6.188 -6.282) 10.772 4.917 ( 3.294 -3.294 2.070) 5.097 4.931 ( 2.551 -2.551 3.488) 5.018 5.139 ( 0.146 -0.146 7.790) 7.793======================= Grid point 59 (41/84) =======================q-point: ( 0.54 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.257 ( 1.080 -1.080 6.565) 6.740 2.340 ( -0.281 0.281 7.446) 7.457 2.964 ( -1.023 1.023 -4.720) 4.937 3.145 ( 0.249 -0.249 -5.225) 5.237 3.502 ( -4.319 4.319 -4.936) 7.853 3.747 ( -7.744 7.744 -3.328) 11.447 4.844 ( 4.549 -4.549 1.306) 6.564 4.894 ( 3.483 -3.483 2.147) 5.373 5.206 ( 0.981 -0.981 5.569) 5.739======================= Grid point 60 (42/84) =======================q-point: (-0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.257 ( 3.260 -3.260 2.335) 5.168 2.378 ( 2.544 -2.544 3.227) 4.832 2.971 ( -3.202 3.202 -2.031) 4.963 3.090 ( -0.140 0.140 -3.728) 3.734 3.584 ( -5.959 5.959 -1.941) 8.647 3.913 ( -8.355 8.355 -1.207) 11.877 4.737 ( 5.301 -5.301 0.576) 7.518 4.815 ( 4.828 -4.828 0.928) 6.890 5.222 ( 1.806 -1.806 2.820) 3.805======================= Grid point 61 (43/84) =======================q-point: (-0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.168 ( 5.123 -5.123 0.000) 7.245 2.301 ( 5.346 -5.346 0.000) 7.561 3.035 ( -0.617 0.617 0.000) 0.873 3.096 ( -4.598 4.598 0.000) 6.503 3.726 ( -6.772 6.772 0.000) 9.577 4.100 ( -7.816 7.816 0.000) 11.053 4.612 ( 5.443 -5.443 0.000) 7.697 4.689 ( 6.176 -6.176 0.000) 8.734 5.187 ( 2.555 -2.555 0.000) 3.614======================= Grid point 70 (44/84) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.136 ( 0.000 -0.000 12.705) 12.705 2.136 ( 0.000 -0.000 12.705) 12.705 3.000 ( -0.000 0.000 -0.070) 0.070 3.313 ( -0.000 0.000 -7.375) 7.375 3.437 ( -0.000 0.000 -8.270) 8.270 3.437 ( -0.000 0.000 -8.270) 8.270 4.998 ( 0.000 -0.000 2.186) 2.186 4.998 ( 0.000 -0.000 2.186) 2.186 5.135 ( 0.000 -0.000 9.076) 9.076======================= Grid point 71 (45/84) =======================q-point: ( 0.46 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.273 ( -0.036 0.036 9.798) 9.799 2.287 ( -1.131 1.131 9.881) 10.010 2.961 ( 0.414 -0.414 -4.984) 5.019 3.212 ( 2.495 -2.495 -3.222) 4.778 3.361 ( -1.531 1.531 -7.080) 7.404 3.429 ( -5.379 5.379 -5.503) 9.389 4.999 ( 1.766 -1.766 1.471) 2.899 5.005 ( 1.218 -1.218 1.666) 2.397 5.226 ( 0.061 -0.061 6.225) 6.226======================= Grid point 72 (46/84) =======================q-point: ( 0.54 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.352 ( 0.987 -0.987 4.855) 5.051 2.403 ( -0.814 0.814 5.213) 5.339 2.894 ( 0.030 -0.030 -3.922) 3.922 3.133 ( 1.691 -1.691 -1.891) 3.049 3.355 ( -3.510 3.510 -3.737) 6.214 3.535 ( -7.207 7.207 -2.217) 10.431 4.950 ( 3.374 -3.374 0.717) 4.825 4.980 ( 2.254 -2.254 0.929) 3.320 5.275 ( 0.507 -0.507 3.110) 3.191======================= Grid point 73 (47/84) =======================q-point: (-0.38 -0.62 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.339 ( 2.294 -2.294 0.000) 3.244 2.437 ( 0.653 -0.653 0.000) 0.923 2.890 ( -1.824 1.824 0.000) 2.579 3.087 ( 1.126 -1.126 0.000) 1.592 3.438 ( -5.164 5.164 0.000) 7.303 3.707 ( -8.265 8.265 0.000) 11.689 4.859 ( 4.618 -4.618 0.000) 6.530 4.918 ( 3.475 -3.475 0.000) 4.915 5.274 ( 1.126 -1.126 0.000) 1.593======================= Grid point 85 (48/84) =======================q-point: ( 0.46 0.46 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.371 ( 0.000 -0.000 6.096) 6.096 2.371 ( 0.000 -0.000 6.096) 6.096 2.914 ( -0.000 0.000 -3.557) 3.557 3.255 ( -0.000 0.000 -0.062) 0.062 3.270 ( -0.000 0.000 -4.689) 4.689 3.270 ( -0.000 0.000 -4.689) 4.689 5.033 ( 0.000 -0.000 0.754) 0.754 5.033 ( 0.000 -0.000 0.754) 0.754 5.284 ( 0.000 -0.000 3.298) 3.298======================= Grid point 86 (49/84) =======================q-point: (-0.46 -0.54 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.402 ( 0.548 -0.548 0.000) 0.774 2.418 ( -0.704 0.704 0.000) 0.996 2.882 ( 0.719 -0.719 0.000) 1.017 3.171 ( 2.556 -2.556 0.000) 3.615 3.264 ( -1.966 1.966 0.000) 2.780 3.365 ( -5.835 5.835 0.000) 8.252 5.016 ( 1.784 -1.784 0.000) 2.523 5.024 ( 1.096 -1.096 0.000) 1.549 5.302 ( 0.181 -0.181 0.000) 0.256======================= Grid point 202 (50/84) =======================q-point: ( 0.23 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.096 ( 0.000 8.816 16.513) 18.719 1.109 ( 0.000 9.570 17.158) 19.646 1.977 ( 0.000 13.824 27.240) 30.547 3.848 ( -0.000 -3.637 -4.761) 5.992 3.965 ( 0.000 5.746 -4.260) 7.153 4.227 ( 0.000 -1.320 5.508) 5.664 4.379 ( -0.000 0.191 -6.686) 6.689 4.678 ( -0.000 -4.794 3.937) 6.203 4.775 ( 0.000 2.789 4.145) 4.996======================= Grid point 203 (51/84) =======================q-point: ( 0.31 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.400 ( -2.744 8.685 14.018) 16.718 1.431 ( -2.212 9.573 15.037) 17.963 2.446 ( -5.018 12.256 19.423) 23.508 3.746 ( -2.769 -5.183 -6.454) 8.728 3.981 ( 2.292 8.220 -4.858) 9.819 4.219 ( -1.077 1.788 -8.065) 8.331 4.362 ( 0.611 -3.278 7.576) 8.277 4.658 ( -0.565 -6.815 3.658) 7.756 4.849 ( 1.972 3.321 4.188) 5.697======================= Grid point 204 (52/84) =======================q-point: ( 0.38 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.683 ( -3.345 7.267 11.338) 13.876 1.726 ( -2.002 8.051 12.592) 15.079 2.811 ( -5.453 7.927 10.807) 14.469 3.646 ( -5.973 -5.533 -7.921) 11.359 3.979 ( 4.011 8.780 -7.077) 11.969 4.166 ( -3.040 3.631 -8.346) 9.596 4.423 ( 1.917 -3.599 10.965) 11.699 4.618 ( -0.733 -8.267 3.473) 8.997 4.903 ( 3.729 3.215 4.029) 6.362======================= Grid point 205 (53/84) =======================q-point: ( 0.46 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.906 ( -2.103 4.889 8.273) 9.838 1.954 ( -0.353 5.514 9.654) 11.123 3.008 ( -3.046 3.119 3.495) 5.587 3.580 ( -9.572 -4.327 -8.665) 13.617 3.922 ( 1.513 4.502 -9.272) 10.417 4.197 ( -1.477 9.208 -4.572) 10.386 4.461 ( 1.298 -6.569 7.037) 9.714 4.584 ( 0.874 -5.866 6.867) 9.074 4.932 ( 5.025 2.463 3.953) 6.852======================= Grid point 206 (54/84) =======================q-point: ( 0.54 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.032 ( 0.778 1.739 4.602) 4.980 2.081 ( 2.544 2.000 6.157) 6.956 3.067 ( -1.341 0.554 -0.249) 1.472 3.561 ( -10.884 -1.704 -9.596) 14.609 3.860 ( -2.637 1.339 -7.191) 7.775 4.283 ( 0.357 9.836 -2.305) 10.109 4.406 ( -1.354 -9.151 1.488) 9.369 4.611 ( 5.222 -1.311 8.756) 10.279 4.940 ( 5.268 0.976 4.442) 6.959======================= Grid point 216 (55/84) =======================q-point: ( 0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.479 ( 0.000 5.157 15.724) 16.548 1.504 ( 0.000 6.844 16.106) 17.500 2.539 ( 0.000 6.970 19.626) 20.827 3.708 ( -0.000 -4.962 -7.336) 8.856 3.852 ( 0.000 5.988 -5.376) 8.048 4.031 ( -0.000 3.352 -13.622) 14.028 4.538 ( 0.000 -3.054 12.040) 12.421 4.775 ( -0.000 -5.397 4.068) 6.758 4.876 ( 0.000 2.677 4.296) 5.062======================= Grid point 217 (56/84) =======================q-point: ( 0.38 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.726 ( -1.757 5.140 13.444) 14.500 1.776 ( -1.327 6.903 13.955) 15.625 2.818 ( -2.485 5.495 11.743) 13.201 3.557 ( -2.559 -5.588 -9.688) 11.474 3.843 ( 3.872 7.576 -7.512) 11.350 3.949 ( -4.108 4.890 -10.743) 12.498 4.632 ( 1.589 -3.974 11.791) 12.544 4.750 ( -0.652 -7.357 4.173) 8.483 4.950 ( 1.963 3.074 4.323) 5.656======================= Grid point 218 (57/84) =======================q-point: ( 0.46 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.945 ( -1.524 3.847 10.646) 11.422 2.012 ( -0.672 5.142 11.382) 12.507 2.988 ( -2.078 2.580 4.183) 5.336 3.424 ( -5.632 -4.148 -10.672) 12.760 3.770 ( 0.985 4.157 -9.822) 10.711 3.988 ( -2.586 10.276 -5.960) 12.158 4.644 ( 0.391 -9.393 4.967) 10.632 4.753 ( 1.901 -3.494 8.918) 9.765 5.004 ( 3.328 2.443 4.779) 6.315======================= Grid point 219 (58/84) =======================q-point: ( 0.54 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.090 ( 0.602 1.509 7.094) 7.278 2.169 ( 1.480 2.134 8.308) 8.705 3.039 ( -1.104 0.631 -0.659) 1.432 3.346 ( -7.513 -1.344 -10.494) 12.976 3.712 ( -3.528 1.914 -7.855) 8.821 4.094 ( -1.348 12.942 -3.691) 13.525 4.557 ( -0.894 -12.373 2.371) 12.630 4.786 ( 5.600 -0.805 7.304) 9.239 5.044 ( 3.656 0.731 5.717) 6.826======================= Grid point 220 (59/84) =======================q-point: (-0.38 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.125 ( 3.935 -1.423 3.191) 5.263 2.214 ( 4.721 -1.634 4.864) 6.973 3.043 ( -1.266 0.303 -1.351) 1.876 3.311 ( -7.200 1.560 -10.423) 12.764 3.726 ( -8.283 0.732 -4.166) 9.301 4.228 ( -0.835 12.639 -1.935) 12.813 4.439 ( -1.546 -13.197 1.073) 13.331 4.764 ( 9.387 0.933 3.948) 10.226 5.068 ( 3.444 -1.251 5.844) 6.898======================= Grid point 221 (60/84) =======================q-point: (-0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.043 ( 7.290 -4.287 0.225) 8.460 2.136 ( 8.143 -5.207 1.855) 9.842 3.033 ( 0.936 -1.073 -1.302) 1.929 3.323 ( -8.152 4.335 -8.006) 12.221 3.818 ( -11.190 0.039 -1.123) 11.247 4.292 ( -3.440 -12.790 0.317) 13.248 4.378 ( 1.177 10.643 -0.926) 10.748 4.687 ( 12.073 2.301 1.665) 12.402 5.066 ( 3.523 -2.629 4.465) 6.265======================= Grid point 222 (61/84) =======================q-point: (-0.23 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.869 ( 10.031 -6.613 -0.881) 12.047 1.954 ( 11.056 -7.881 0.128) 13.578 2.942 ( 6.080 -4.476 -1.907) 7.787 3.420 ( -8.884 6.042 -3.501) 11.300 3.951 ( -12.256 -1.015 0.740) 12.320 4.169 ( -3.930 -13.311 -0.747) 13.899 4.480 ( 3.840 9.443 0.338) 10.199 4.591 ( 11.129 4.602 0.031) 12.043 5.027 ( 3.820 -3.360 2.320) 5.591======================= Grid point 223 (62/84) =======================q-point: (-0.15 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.642 ( 12.243 -8.148 -0.000) 14.707 1.704 ( 13.375 -9.508 -0.000) 16.411 2.738 ( 12.881 -8.871 -0.000) 15.640 3.575 ( -8.035 6.171 0.000) 10.131 4.057 ( -4.779 -10.642 0.000) 11.665 4.099 ( -12.110 -2.236 0.000) 12.315 4.449 ( 12.154 4.302 -0.000) 12.893 4.603 ( 3.210 8.502 -0.000) 9.088 4.952 ( 4.094 -3.584 -0.000) 5.442======================= Grid point 230 (63/84) =======================q-point: ( 0.38 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.835 ( 0.000 2.763 14.320) 14.584 1.864 ( 0.000 4.857 14.294) 15.097 2.888 ( 0.000 2.642 9.954) 10.299 3.486 ( -0.000 -5.652 -11.418) 12.741 3.709 ( -0.000 6.597 -7.633) 10.089 3.725 ( -0.000 4.257 -10.523) 11.351 4.819 ( 0.000 -3.911 9.872) 10.618 4.869 ( -0.000 -4.793 4.438) 6.532 4.979 ( 0.000 2.810 4.850) 5.605======================= Grid point 231 (64/84) =======================q-point: ( 0.46 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.030 ( -0.694 2.440 12.055) 12.319 2.083 ( -0.814 4.464 11.912) 12.747 2.995 ( -0.607 1.270 3.115) 3.418 3.301 ( -2.083 -4.564 -10.814) 11.921 3.619 ( 0.443 3.064 -10.058) 10.523 3.766 ( -2.195 10.407 -5.836) 12.131 4.802 ( 0.001 -8.696 3.186) 9.261 4.907 ( 1.846 -1.898 7.213) 7.684 5.068 ( 1.139 1.998 6.265) 6.674======================= Grid point 232 (65/84) =======================q-point: ( 0.54 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.176 ( 0.655 0.999 8.618) 8.700 2.254 ( 0.060 2.342 8.915) 9.218 3.005 ( -0.716 0.127 -3.076) 3.161 3.189 ( -3.731 -2.198 -7.419) 8.591 3.554 ( -3.463 1.750 -8.119) 8.998 3.874 ( -1.675 13.493 -3.817) 14.122 4.716 ( -0.491 -11.326 2.041) 11.519 4.925 ( 4.784 -0.235 4.533) 6.595 5.141 ( 1.744 0.359 6.400) 6.643======================= Grid point 233 (66/84) =======================q-point: ( 0.62 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.230 ( 3.334 -1.180 4.434) 5.672 2.334 ( 2.568 -0.809 5.357) 5.995 2.987 ( -3.100 0.898 -3.351) 4.653 3.138 ( -2.740 -0.142 -6.049) 6.642 3.564 ( -8.101 1.248 -4.546) 9.373 4.027 ( -1.475 14.608 -2.007) 14.819 4.597 ( -0.936 -13.310 1.136) 13.391 4.894 ( 7.865 0.819 2.409) 8.266 5.181 ( 2.298 -1.086 4.906) 5.525======================= Grid point 234 (67/84) =======================q-point: (-0.31 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.178 ( 6.110 -3.394 1.173) 7.087 2.298 ( 5.788 -4.037 1.971) 7.326 3.023 ( -2.566 0.894 -0.031) 2.717 3.117 ( -4.665 2.418 -5.161) 7.365 3.660 ( -11.094 1.198 -1.429) 11.250 4.197 ( -1.237 13.720 -0.693) 13.793 4.456 ( -1.393 -14.272 0.365) 14.344 4.817 ( 10.777 1.552 0.938) 10.928 5.175 ( 2.882 -2.207 2.547) 4.435======================= Grid point 235 (68/84) =======================q-point: (-0.23 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.045 ( 8.321 -5.261 -0.000) 9.844 2.159 ( 8.710 -6.448 -0.000) 10.837 3.015 ( 2.193 -1.702 -0.000) 2.776 3.223 ( -8.768 5.479 0.000) 10.339 3.805 ( -12.313 0.723 0.000) 12.334 4.296 ( -3.622 -13.755 0.000) 14.224 4.367 ( 1.182 11.297 -0.000) 11.358 4.705 ( 12.760 2.420 -0.000) 12.988 5.122 ( 3.408 -2.965 -0.000) 4.517======================= Grid point 244 (69/84) =======================q-point: ( 0.46 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.149 ( 0.000 1.097 11.987) 12.037 2.173 ( 0.000 2.855 11.604) 11.950 3.000 ( -0.000 0.006 -1.255) 1.255 3.236 ( -0.000 -4.522 -7.241) 8.537 3.473 ( -0.000 2.237 -9.433) 9.694 3.564 ( 0.000 9.388 -5.853) 11.063 4.923 ( -0.000 -6.248 2.254) 6.642 4.994 ( 0.000 -0.383 3.220) 3.243 5.143 ( 0.000 0.660 7.952) 7.980======================= Grid point 245 (70/84) =======================q-point: ( 0.54 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.279 ( 0.738 0.409 8.480) 8.522 2.326 ( -0.691 1.930 8.213) 8.465 2.944 ( -0.545 -1.006 -6.072) 6.179 3.143 ( -0.342 -2.733 -2.301) 3.589 3.403 ( -2.567 1.583 -7.729) 8.297 3.654 ( -1.343 13.094 -3.478) 13.614 4.855 ( -0.199 -9.104 1.476) 9.225 5.009 ( 2.812 0.285 2.199) 3.581 5.224 ( 0.503 -0.032 5.593) 5.616======================= Grid point 246 (71/84) =======================q-point: ( 0.62 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.328 ( 2.690 -0.965 3.662) 4.645 2.414 ( 0.474 -0.028 3.956) 3.984 2.892 ( -3.008 -0.090 -3.807) 4.853 3.098 ( 0.677 -1.098 -1.494) 1.973 3.408 ( -7.031 1.339 -3.588) 8.006 3.811 ( -1.611 15.000 -1.416) 15.153 4.749 ( -0.459 -11.625 0.689) 11.655 4.985 ( 5.571 0.769 1.084) 5.728 5.259 ( 1.266 -0.778 2.833) 3.199======================= Grid point 247 (72/84) =======================q-point: (-0.31 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.285 ( 4.628 -2.302 -0.000) 5.169 2.402 ( 3.027 -2.243 -0.000) 3.767 2.933 ( -5.737 1.829 0.000) 6.022 3.071 ( 0.637 -0.273 -0.000) 0.693 3.508 ( -9.941 1.458 0.000) 10.047 4.002 ( -1.595 15.179 -0.000) 15.262 4.611 ( -0.859 -13.534 0.000) 13.561 4.921 ( 8.327 1.122 -0.000) 8.403 5.242 ( 2.107 -1.551 -0.000) 2.616======================= Grid point 258 (73/84) =======================q-point: ( 0.54 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.370 ( 0.000 -0.061 5.683) 5.683 2.385 ( -0.000 1.024 5.420) 5.516 2.894 ( -0.000 -1.543 -3.996) 4.284 3.162 ( -0.000 -2.987 -0.924) 3.126 3.288 ( 0.000 1.267 -5.228) 5.379 3.463 ( 0.000 11.438 -2.246) 11.656 4.958 ( 0.000 -6.268 0.760) 6.314 5.039 ( -0.000 0.440 0.863) 0.969 5.281 ( 0.000 -0.203 3.171) 3.178======================= Grid point 259 (74/84) =======================q-point: (-0.38 -0.54 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.389 ( 1.721 -0.577 -0.000) 1.815 2.434 ( -0.759 0.521 0.000) 0.920 2.854 ( -1.008 -1.448 0.000) 1.765 3.121 ( 1.512 -1.563 0.000) 2.174 3.298 ( -4.614 1.192 0.000) 4.765 3.612 ( -1.256 14.004 -0.000) 14.060 4.872 ( -0.194 -9.162 0.000) 9.164 5.033 ( 2.901 0.662 -0.000) 2.975 5.294 ( 0.471 -0.451 -0.000) 0.652======================= Grid point 403 (75/84) =======================q-point: ( 0.46 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.925 ( 0.000 4.686 11.654) 12.561 2.004 ( 0.000 6.536 11.826) 13.512 2.959 ( 0.000 2.949 5.834) 6.537 3.353 ( -0.000 -5.571 -10.557) 11.937 3.789 ( -0.000 1.850 -12.612) 12.747 3.955 ( 0.000 13.081 -4.483) 13.828 4.648 ( -0.000 -10.449 3.554) 11.037 4.772 ( 0.000 -3.204 11.004) 11.461 5.050 ( 0.000 3.077 4.259) 5.254======================= Grid point 404 (76/84) =======================q-point: ( 0.54 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.098 ( 0.155 3.252 9.239) 9.796 2.194 ( 0.551 4.700 9.046) 10.209 3.021 ( -0.337 0.764 0.328) 0.897 3.197 ( -3.905 -4.062 -8.957) 10.582 3.663 ( -0.889 0.819 -11.475) 11.538 4.079 ( -0.214 15.104 -3.480) 15.501 4.541 ( -0.371 -12.963 2.122) 13.141 4.860 ( 1.255 -1.976 9.625) 9.905 5.120 ( 2.041 2.348 4.263) 5.277======================= Grid point 405 (77/84) =======================q-point: ( 0.62 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.202 ( 2.426 1.154 5.953) 6.531 2.303 ( 2.679 1.757 5.853) 6.673 3.003 ( -1.871 -0.389 -3.839) 4.288 3.148 ( -5.666 -1.100 -5.296) 7.833 3.575 ( -4.209 0.179 -8.685) 9.653 4.220 ( -0.083 13.158 -2.446) 13.384 4.412 ( -0.717 -12.309 1.352) 12.403 4.913 ( 3.453 -0.701 6.558) 7.445 5.156 ( 3.529 0.902 4.176) 5.541======================= Grid point 417 (78/84) =======================q-point: ( 0.54 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.185 ( -0.000 1.829 9.983) 10.149 2.253 ( -0.000 3.626 9.003) 9.706 2.997 ( -0.000 -0.355 -4.195) 4.210 3.135 ( 0.000 -3.604 -4.815) 6.015 3.516 ( 0.000 1.157 -10.379) 10.443 3.857 ( 0.000 14.878 -3.590) 15.305 4.710 ( 0.000 -11.544 2.009) 11.718 4.978 ( 0.000 -0.970 5.555) 5.639 5.166 ( 0.000 1.338 5.625) 5.782======================= Grid point 418 (79/84) =======================q-point: ( 0.62 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.291 ( 1.592 0.589 6.578) 6.793 2.370 ( 0.533 1.665 5.559) 5.827 2.916 ( -2.041 -1.165 -6.811) 7.205 3.096 ( -0.890 -1.201 -0.595) 1.609 3.428 ( -2.963 0.520 -8.024) 8.570 4.011 ( -0.179 16.206 -2.117) 16.345 4.582 ( -0.338 -13.584 1.253) 13.646 5.012 ( 2.266 -0.099 3.468) 4.144 5.227 ( 1.296 0.342 4.205) 4.414======================= Grid point 419 (80/84) =======================q-point: (-0.31 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.307 ( 4.571 -0.794 2.546) 5.292 2.401 ( 2.781 -0.976 2.216) 3.688 2.896 ( -5.645 0.491 -3.256) 6.536 3.084 ( 0.149 -0.108 -1.028) 1.045 3.429 ( -7.722 0.440 -3.371) 8.437 4.180 ( -0.388 13.787 -0.879) 13.820 4.435 ( -0.418 -12.910 0.527) 12.928 5.003 ( 4.846 0.635 1.568) 5.133 5.241 ( 2.521 -0.737 2.204) 3.429======================= Grid point 420 (81/84) =======================q-point: (-0.23 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.232 ( 7.286 -2.144 -0.000) 7.595 2.336 ( 5.982 -3.261 -0.000) 6.813 2.975 ( -7.333 1.540 0.000) 7.493 3.078 ( -0.727 1.163 -0.000) 1.371 3.526 ( -10.623 0.191 0.000) 10.625 4.220 ( -2.660 -12.652 0.000) 12.928 4.404 ( 1.566 11.596 -0.000) 11.702 4.950 ( 7.487 1.297 -0.000) 7.599 5.203 ( 3.531 -1.694 -0.000) 3.917======================= Grid point 431 (82/84) =======================q-point: ( 0.62 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.369 ( -0.000 -0.055 4.722) 4.722 2.411 ( -0.000 1.017 3.802) 3.935 2.852 ( 0.000 -1.752 -4.420) 4.754 3.111 ( -0.000 -1.454 0.439) 1.519 3.316 ( 0.000 0.959 -5.566) 5.648 3.796 ( 0.000 16.130 -1.418) 16.192 4.743 ( 0.000 -11.767 0.715) 11.789 5.050 ( -0.000 0.478 1.249) 1.338 5.276 ( 0.000 -0.194 2.740) 2.747======================= Grid point 432 (83/84) =======================q-point: (-0.31 -0.54 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.376 ( 2.726 -0.443 -0.000) 2.762 2.439 ( 0.209 -0.079 -0.000) 0.223 2.824 ( -2.762 -0.805 0.000) 2.877 3.095 ( 1.152 -0.675 -0.000) 1.335 3.321 ( -4.890 0.718 0.000) 4.942 3.985 ( -0.213 16.666 -0.000) 16.667 4.597 ( -0.287 -13.703 0.000) 13.706 5.049 ( 2.591 0.583 -0.000) 2.656 5.282 ( 1.058 -0.459 -0.000) 1.153======================= Grid point 605 (84/84) =======================q-point: ( 0.69 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 5.20e-05 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.369 ( -0.000 0.142 3.687) 3.690 2.430 ( -0.000 0.621 1.879) 1.979 2.822 ( 0.000 -0.648 -3.951) 4.004 3.090 ( -0.000 -0.304 0.933) 0.981 3.329 ( 0.000 0.095 -5.264) 5.264 4.176 ( 0.000 12.987 -0.977) 13.024 4.431 ( 0.000 -11.930 0.634) 11.946 5.057 ( 0.000 -0.021 1.933) 1.934 5.275 ( 0.000 0.134 1.934) 1.939=================== 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 3/19773 10.0 4206.596 4206.596 4206.596 -0.000 -0.000 0.000 3/19773 20.0 522.910 522.910 522.910 -0.000 0.000 0.000 3/19773 30.0 143.388 143.388 143.388 -0.000 0.000 0.000 3/19773 40.0 71.611 71.611 71.611 -0.000 0.000 0.000 3/19773 50.0 47.361 47.361 47.361 -0.000 0.000 0.000 3/19773 60.0 36.027 36.027 36.027 -0.000 0.000 0.000 3/19773 70.0 29.528 29.528 29.528 -0.000 0.000 0.000 3/19773 80.0 25.266 25.266 25.266 -0.000 0.000 0.000 3/19773 90.0 22.210 22.210 22.210 -0.000 0.000 0.000 3/19773 100.0 19.882 19.882 19.882 -0.000 0.000 0.000 3/19773 110.0 18.032 18.032 18.032 -0.000 0.000 0.000 3/19773 120.0 16.519 16.519 16.519 -0.000 0.000 0.000 3/19773 130.0 15.251 15.251 15.251 -0.000 0.000 0.000 3/19773 140.0 14.171 14.171 14.171 -0.000 0.000 0.000 3/19773 150.0 13.239 13.239 13.239 -0.000 0.000 0.000 3/19773 160.0 12.424 12.424 12.424 -0.000 0.000 0.000 3/19773 170.0 11.705 11.705 11.705 -0.000 0.000 0.000 3/19773 180.0 11.066 11.066 11.066 -0.000 0.000 0.000 3/19773 190.0 10.494 10.494 10.494 -0.000 0.000 0.000 3/19773 200.0 9.979 9.979 9.979 -0.000 0.000 0.000 3/19773 210.0 9.512 9.512 9.512 -0.000 0.000 0.000 3/19773 220.0 9.087 9.087 9.087 -0.000 0.000 0.000 3/19773 230.0 8.699 8.699 8.699 -0.000 0.000 0.000 3/19773 240.0 8.343 8.343 8.343 -0.000 0.000 0.000 3/19773 250.0 8.014 8.014 8.014 -0.000 0.000 0.000 3/19773 260.0 7.711 7.711 7.711 -0.000 0.000 0.000 3/19773 270.0 7.430 7.430 7.430 -0.000 0.000 0.000 3/19773 280.0 7.168 7.168 7.168 -0.000 0.000 0.000 3/19773 290.0 6.925 6.925 6.925 -0.000 0.000 0.000 3/19773 300.0 6.697 6.697 6.697 -0.000 0.000 0.000 3/19773 310.0 6.484 6.484 6.484 -0.000 0.000 0.000 3/19773 320.0 6.284 6.284 6.284 -0.000 0.000 0.000 3/19773 330.0 6.096 6.096 6.096 -0.000 0.000 0.000 3/19773 340.0 5.919 5.919 5.919 -0.000 0.000 0.000 3/19773 350.0 5.752 5.752 5.752 -0.000 0.000 0.000 3/19773 360.0 5.594 5.594 5.594 -0.000 0.000 0.000 3/19773 370.0 5.445 5.445 5.445 -0.000 0.000 0.000 3/19773 380.0 5.303 5.303 5.303 -0.000 0.000 0.000 3/19773 390.0 5.168 5.168 5.168 -0.000 0.000 0.000 3/19773 400.0 5.041 5.041 5.041 -0.000 0.000 0.000 3/19773 410.0 4.919 4.919 4.919 -0.000 0.000 0.000 3/19773 420.0 4.803 4.803 4.803 -0.000 0.000 0.000 3/19773 430.0 4.692 4.692 4.692 -0.000 0.000 0.000 3/19773 440.0 4.587 4.587 4.587 -0.000 0.000 0.000 3/19773 450.0 4.486 4.486 4.486 -0.000 0.000 0.000 3/19773 460.0 4.389 4.389 4.389 -0.000 0.000 0.000 3/19773 470.0 4.297 4.297 4.297 -0.000 0.000 0.000 3/19773 480.0 4.208 4.208 4.208 -0.000 0.000 0.000 3/19773 490.0 4.123 4.123 4.123 -0.000 0.000 0.000 3/19773 500.0 4.041 4.041 4.041 -0.000 0.000 0.000 3/19773 510.0 3.962 3.962 3.962 -0.000 0.000 0.000 3/19773 520.0 3.887 3.887 3.887 -0.000 0.000 0.000 3/19773 530.0 3.814 3.814 3.814 -0.000 0.000 0.000 3/19773 540.0 3.744 3.744 3.744 -0.000 0.000 0.000 3/19773 550.0 3.676 3.676 3.676 -0.000 0.000 0.000 3/19773 560.0 3.611 3.611 3.611 -0.000 0.000 0.000 3/19773 570.0 3.548 3.548 3.548 -0.000 0.000 0.000 3/19773 580.0 3.488 3.488 3.488 -0.000 0.000 0.000 3/19773 590.0 3.429 3.429 3.429 -0.000 0.000 0.000 3/19773 600.0 3.372 3.372 3.372 -0.000 0.000 0.000 3/19773 610.0 3.317 3.317 3.317 -0.000 0.000 0.000 3/19773 620.0 3.264 3.264 3.264 -0.000 0.000 0.000 3/19773 630.0 3.212 3.212 3.212 -0.000 0.000 0.000 3/19773 640.0 3.163 3.163 3.163 -0.000 0.000 0.000 3/19773 650.0 3.114 3.114 3.114 -0.000 0.000 0.000 3/19773 660.0 3.067 3.067 3.067 -0.000 0.000 0.000 3/19773 670.0 3.022 3.022 3.022 -0.000 0.000 0.000 3/19773 680.0 2.978 2.978 2.978 -0.000 0.000 0.000 3/19773 690.0 2.935 2.935 2.935 -0.000 0.000 0.000 3/19773 700.0 2.893 2.893 2.893 -0.000 0.000 0.000 3/19773 710.0 2.853 2.853 2.853 -0.000 0.000 0.000 3/19773 720.0 2.813 2.813 2.813 -0.000 0.000 0.000 3/19773 730.0 2.775 2.775 2.775 -0.000 0.000 0.000 3/19773 740.0 2.738 2.738 2.738 -0.000 0.000 0.000 3/19773 750.0 2.701 2.701 2.701 -0.000 0.000 0.000 3/19773 760.0 2.666 2.666 2.666 -0.000 0.000 0.000 3/19773 770.0 2.631 2.631 2.631 -0.000 0.000 0.000 3/19773 780.0 2.598 2.598 2.598 -0.000 0.000 0.000 3/19773 790.0 2.565 2.565 2.565 -0.000 0.000 0.000 3/19773 800.0 2.533 2.533 2.533 -0.000 0.000 0.000 3/19773 810.0 2.502 2.502 2.502 -0.000 0.000 0.000 3/19773 820.0 2.472 2.472 2.472 -0.000 0.000 0.000 3/19773 830.0 2.442 2.442 2.442 -0.000 0.000 0.000 3/19773 840.0 2.413 2.413 2.413 -0.000 0.000 0.000 3/19773 850.0 2.385 2.385 2.385 -0.000 0.000 0.000 3/19773 860.0 2.357 2.357 2.357 -0.000 0.000 0.000 3/19773 870.0 2.330 2.330 2.330 -0.000 0.000 0.000 3/19773 880.0 2.304 2.304 2.304 -0.000 0.000 0.000 3/19773 890.0 2.278 2.278 2.278 -0.000 0.000 0.000 3/19773 900.0 2.253 2.253 2.253 -0.000 0.000 0.000 3/19773 910.0 2.228 2.228 2.228 -0.000 0.000 0.000 3/19773 920.0 2.204 2.204 2.204 -0.000 0.000 0.000 3/19773 930.0 2.181 2.181 2.181 -0.000 0.000 0.000 3/19773 940.0 2.158 2.158 2.158 -0.000 0.000 0.000 3/19773 950.0 2.135 2.135 2.135 -0.000 0.000 0.000 3/19773 960.0 2.113 2.113 2.113 -0.000 0.000 0.000 3/19773 970.0 2.091 2.091 2.091 -0.000 0.000 0.000 3/19773 980.0 2.070 2.070 2.070 -0.000 0.000 0.000 3/19773 990.0 2.049 2.049 2.049 -0.000 0.000 0.000 3/19773 1000.0 2.029 2.029 2.029 -0.000 0.000 0.000 3/19773Thermal conductivity related properties were written into "kappa-m131313.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 02:00:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|