# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/3bb7924e-a979-4ab3-a33c-e047d9665464/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 TiSnPt / F-43m (216) / materials id 30847](https://mdr.nims.go.jp/datasets/0327bb7f-ceb9-471d-9003-127a418f749f) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 08:46:49]-------------------------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 3.072930890000000 3.072930890000000 b 3.072930890000000 0.000000000000000 3.072930890000000 c 3.072930890000000 3.072930890000000 0.000000000000000Atomic positions (fractional): *1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 *2 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 *3 Pt 0.75000000000000 0.75000000000000 0.75000000000000 195.084-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.145861780000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.145861780000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.145861780000000Atomic positions (fractional): *1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 1 2 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 1 3 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 1 4 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 1 *5 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 2 6 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 2 7 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 2 8 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 2 *9 Pt 0.25000000000000 0.25000000000000 0.75000000000000 195.084 > 3 10 Pt 0.25000000000000 0.75000000000000 0.25000000000000 195.084 > 3 11 Pt 0.75000000000000 0.25000000000000 0.25000000000000 195.084 > 3 12 Pt 0.75000000000000 0.75000000000000 0.75000000000000 195.084 > 3-------------------------------- super cell --------------------------------Lattice vectors: a 12.291723559999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.291723559999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.291723559999999Atomic positions (fractional): *1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 1 2 Ti 0.50000000000000 0.00000000000000 0.00000000000000 47.867 > 1 3 Ti 0.00000000000000 0.50000000000000 0.00000000000000 47.867 > 1 4 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 1 5 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 > 1 6 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 1 7 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 1 8 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 1 9 Ti 0.00000000000000 0.25000000000000 0.25000000000000 47.867 > 1 10 Ti 0.50000000000000 0.25000000000000 0.25000000000000 47.867 > 1 11 Ti 0.00000000000000 0.75000000000000 0.25000000000000 47.867 > 1 12 Ti 0.50000000000000 0.75000000000000 0.25000000000000 47.867 > 1 13 Ti 0.00000000000000 0.25000000000000 0.75000000000000 47.867 > 1 14 Ti 0.50000000000000 0.25000000000000 0.75000000000000 47.867 > 1 15 Ti 0.00000000000000 0.75000000000000 0.75000000000000 47.867 > 1 16 Ti 0.50000000000000 0.75000000000000 0.75000000000000 47.867 > 1 17 Ti 0.25000000000000 0.00000000000000 0.25000000000000 47.867 > 1 18 Ti 0.75000000000000 0.00000000000000 0.25000000000000 47.867 > 1 19 Ti 0.25000000000000 0.50000000000000 0.25000000000000 47.867 > 1 20 Ti 0.75000000000000 0.50000000000000 0.25000000000000 47.867 > 1 21 Ti 0.25000000000000 0.00000000000000 0.75000000000000 47.867 > 1 22 Ti 0.75000000000000 0.00000000000000 0.75000000000000 47.867 > 1 23 Ti 0.25000000000000 0.50000000000000 0.75000000000000 47.867 > 1 24 Ti 0.75000000000000 0.50000000000000 0.75000000000000 47.867 > 1 25 Ti 0.25000000000000 0.25000000000000 0.00000000000000 47.867 > 1 26 Ti 0.75000000000000 0.25000000000000 0.00000000000000 47.867 > 1 27 Ti 0.25000000000000 0.75000000000000 0.00000000000000 47.867 > 1 28 Ti 0.75000000000000 0.75000000000000 0.00000000000000 47.867 > 1 29 Ti 0.25000000000000 0.25000000000000 0.50000000000000 47.867 > 1 30 Ti 0.75000000000000 0.25000000000000 0.50000000000000 47.867 > 1 31 Ti 0.25000000000000 0.75000000000000 0.50000000000000 47.867 > 1 32 Ti 0.75000000000000 0.75000000000000 0.50000000000000 47.867 > 1 *33 Sn 0.25000000000000 0.00000000000000 0.00000000000000 118.710 > 2 34 Sn 0.75000000000000 0.00000000000000 0.00000000000000 118.710 > 2 35 Sn 0.25000000000000 0.50000000000000 0.00000000000000 118.710 > 2 36 Sn 0.75000000000000 0.50000000000000 0.00000000000000 118.710 > 2 37 Sn 0.25000000000000 0.00000000000000 0.50000000000000 118.710 > 2 38 Sn 0.75000000000000 0.00000000000000 0.50000000000000 118.710 > 2 39 Sn 0.25000000000000 0.50000000000000 0.50000000000000 118.710 > 2 40 Sn 0.75000000000000 0.50000000000000 0.50000000000000 118.710 > 2 41 Sn 0.25000000000000 0.25000000000000 0.25000000000000 118.710 > 2 42 Sn 0.75000000000000 0.25000000000000 0.25000000000000 118.710 > 2 43 Sn 0.25000000000000 0.75000000000000 0.25000000000000 118.710 > 2 44 Sn 0.75000000000000 0.75000000000000 0.25000000000000 118.710 > 2 45 Sn 0.25000000000000 0.25000000000000 0.75000000000000 118.710 > 2 46 Sn 0.75000000000000 0.25000000000000 0.75000000000000 118.710 > 2 47 Sn 0.25000000000000 0.75000000000000 0.75000000000000 118.710 > 2 48 Sn 0.75000000000000 0.75000000000000 0.75000000000000 118.710 > 2 49 Sn 0.00000000000000 0.00000000000000 0.25000000000000 118.710 > 2 50 Sn 0.50000000000000 0.00000000000000 0.25000000000000 118.710 > 2 51 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 > 2 52 Sn 0.50000000000000 0.50000000000000 0.25000000000000 118.710 > 2 53 Sn 0.00000000000000 0.00000000000000 0.75000000000000 118.710 > 2 54 Sn 0.50000000000000 0.00000000000000 0.75000000000000 118.710 > 2 55 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 2 56 Sn 0.50000000000000 0.50000000000000 0.75000000000000 118.710 > 2 57 Sn 0.00000000000000 0.25000000000000 0.00000000000000 118.710 > 2 58 Sn 0.50000000000000 0.25000000000000 0.00000000000000 118.710 > 2 59 Sn 0.00000000000000 0.75000000000000 0.00000000000000 118.710 > 2 60 Sn 0.50000000000000 0.75000000000000 0.00000000000000 118.710 > 2 61 Sn 0.00000000000000 0.25000000000000 0.50000000000000 118.710 > 2 62 Sn 0.50000000000000 0.25000000000000 0.50000000000000 118.710 > 2 63 Sn 0.00000000000000 0.75000000000000 0.50000000000000 118.710 > 2 64 Sn 0.50000000000000 0.75000000000000 0.50000000000000 118.710 > 2 *65 Pt 0.12500000000000 0.12500000000000 0.37500000000000 195.084 > 3 66 Pt 0.62500000000000 0.12500000000000 0.37500000000000 195.084 > 3 67 Pt 0.12500000000000 0.62500000000000 0.37500000000000 195.084 > 3 68 Pt 0.62500000000000 0.62500000000000 0.37500000000000 195.084 > 3 69 Pt 0.12500000000000 0.12500000000000 0.87500000000000 195.084 > 3 70 Pt 0.62500000000000 0.12500000000000 0.87500000000000 195.084 > 3 71 Pt 0.12500000000000 0.62500000000000 0.87500000000000 195.084 > 3 72 Pt 0.62500000000000 0.62500000000000 0.87500000000000 195.084 > 3 73 Pt 0.12500000000000 0.37500000000000 0.12500000000000 195.084 > 3 74 Pt 0.62500000000000 0.37500000000000 0.12500000000000 195.084 > 3 75 Pt 0.12500000000000 0.87500000000000 0.12500000000000 195.084 > 3 76 Pt 0.62500000000000 0.87500000000000 0.12500000000000 195.084 > 3 77 Pt 0.12500000000000 0.37500000000000 0.62500000000000 195.084 > 3 78 Pt 0.62500000000000 0.37500000000000 0.62500000000000 195.084 > 3 79 Pt 0.12500000000000 0.87500000000000 0.62500000000000 195.084 > 3 80 Pt 0.62500000000000 0.87500000000000 0.62500000000000 195.084 > 3 81 Pt 0.37500000000000 0.12500000000000 0.12500000000000 195.084 > 3 82 Pt 0.87500000000000 0.12500000000000 0.12500000000000 195.084 > 3 83 Pt 0.37500000000000 0.62500000000000 0.12500000000000 195.084 > 3 84 Pt 0.87500000000000 0.62500000000000 0.12500000000000 195.084 > 3 85 Pt 0.37500000000000 0.12500000000000 0.62500000000000 195.084 > 3 86 Pt 0.87500000000000 0.12500000000000 0.62500000000000 195.084 > 3 87 Pt 0.37500000000000 0.62500000000000 0.62500000000000 195.084 > 3 88 Pt 0.87500000000000 0.62500000000000 0.62500000000000 195.084 > 3 89 Pt 0.37500000000000 0.37500000000000 0.37500000000000 195.084 > 3 90 Pt 0.87500000000000 0.37500000000000 0.37500000000000 195.084 > 3 91 Pt 0.37500000000000 0.87500000000000 0.37500000000000 195.084 > 3 92 Pt 0.87500000000000 0.87500000000000 0.37500000000000 195.084 > 3 93 Pt 0.37500000000000 0.37500000000000 0.87500000000000 195.084 > 3 94 Pt 0.87500000000000 0.37500000000000 0.87500000000000 195.084 > 3 95 Pt 0.37500000000000 0.87500000000000 0.87500000000000 195.084 > 3 96 Pt 0.87500000000000 0.87500000000000 0.87500000000000 195.084 > 3----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 19.9152662 0.0000000 0.0000000 0.0000000 19.9152662 0.0000000 0.0000000 0.0000000 19.9152662-------------------------- Born effective charges -------------------------- 1 Ti 2.6622110 0.0000000 0.0000000 0.0000000 2.6622110 0.0000000 0.0000000 0.0000000 2.6622110 2 Sn 1.5832406 0.0000000 0.0000000 0.0000000 1.5832406 0.0000000 0.0000000 0.0000000 1.5832406 3 Pt -4.2454516 0.0000000 0.0000000 0.0000000 -4.2454516 0.0000000 0.0000000 0.0000000 -4.2454516----------------------------------------------------------------------------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: 0.026Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.030--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 08:46:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 08:46:52]-------------------------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 3.072930890000000 3.072930890000000 b 3.072930890000000 0.000000000000000 3.072930890000000 c 3.072930890000000 3.072930890000000 0.000000000000000Atomic positions (fractional): 1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 2 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 3 Pt 0.75000000000000 0.75000000000000 0.75000000000000 195.084-------------------------------- supercell ---------------------------------Lattice vectors: a 12.291723559999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.291723559999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.291723559999999Atomic positions (fractional): 1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 1 2 Ti 0.50000000000000 0.00000000000000 0.00000000000000 47.867 > 1 3 Ti 0.00000000000000 0.50000000000000 0.00000000000000 47.867 > 1 4 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 1 5 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 > 1 6 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 1 7 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 1 8 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 1 9 Ti 0.00000000000000 0.25000000000000 0.25000000000000 47.867 > 1 10 Ti 0.50000000000000 0.25000000000000 0.25000000000000 47.867 > 1 11 Ti 0.00000000000000 0.75000000000000 0.25000000000000 47.867 > 1 12 Ti 0.50000000000000 0.75000000000000 0.25000000000000 47.867 > 1 13 Ti 0.00000000000000 0.25000000000000 0.75000000000000 47.867 > 1 14 Ti 0.50000000000000 0.25000000000000 0.75000000000000 47.867 > 1 15 Ti 0.00000000000000 0.75000000000000 0.75000000000000 47.867 > 1 16 Ti 0.50000000000000 0.75000000000000 0.75000000000000 47.867 > 1 17 Ti 0.25000000000000 0.00000000000000 0.25000000000000 47.867 > 1 18 Ti 0.75000000000000 0.00000000000000 0.25000000000000 47.867 > 1 19 Ti 0.25000000000000 0.50000000000000 0.25000000000000 47.867 > 1 20 Ti 0.75000000000000 0.50000000000000 0.25000000000000 47.867 > 1 21 Ti 0.25000000000000 0.00000000000000 0.75000000000000 47.867 > 1 22 Ti 0.75000000000000 0.00000000000000 0.75000000000000 47.867 > 1 23 Ti 0.25000000000000 0.50000000000000 0.75000000000000 47.867 > 1 24 Ti 0.75000000000000 0.50000000000000 0.75000000000000 47.867 > 1 25 Ti 0.25000000000000 0.25000000000000 0.00000000000000 47.867 > 1 26 Ti 0.75000000000000 0.25000000000000 0.00000000000000 47.867 > 1 27 Ti 0.25000000000000 0.75000000000000 0.00000000000000 47.867 > 1 28 Ti 0.75000000000000 0.75000000000000 0.00000000000000 47.867 > 1 29 Ti 0.25000000000000 0.25000000000000 0.50000000000000 47.867 > 1 30 Ti 0.75000000000000 0.25000000000000 0.50000000000000 47.867 > 1 31 Ti 0.25000000000000 0.75000000000000 0.50000000000000 47.867 > 1 32 Ti 0.75000000000000 0.75000000000000 0.50000000000000 47.867 > 1 33 Sn 0.25000000000000 0.00000000000000 0.00000000000000 118.710 > 33 34 Sn 0.75000000000000 0.00000000000000 0.00000000000000 118.710 > 33 35 Sn 0.25000000000000 0.50000000000000 0.00000000000000 118.710 > 33 36 Sn 0.75000000000000 0.50000000000000 0.00000000000000 118.710 > 33 37 Sn 0.25000000000000 0.00000000000000 0.50000000000000 118.710 > 33 38 Sn 0.75000000000000 0.00000000000000 0.50000000000000 118.710 > 33 39 Sn 0.25000000000000 0.50000000000000 0.50000000000000 118.710 > 33 40 Sn 0.75000000000000 0.50000000000000 0.50000000000000 118.710 > 33 41 Sn 0.25000000000000 0.25000000000000 0.25000000000000 118.710 > 33 42 Sn 0.75000000000000 0.25000000000000 0.25000000000000 118.710 > 33 43 Sn 0.25000000000000 0.75000000000000 0.25000000000000 118.710 > 33 44 Sn 0.75000000000000 0.75000000000000 0.25000000000000 118.710 > 33 45 Sn 0.25000000000000 0.25000000000000 0.75000000000000 118.710 > 33 46 Sn 0.75000000000000 0.25000000000000 0.75000000000000 118.710 > 33 47 Sn 0.25000000000000 0.75000000000000 0.75000000000000 118.710 > 33 48 Sn 0.75000000000000 0.75000000000000 0.75000000000000 118.710 > 33 49 Sn 0.00000000000000 0.00000000000000 0.25000000000000 118.710 > 33 50 Sn 0.50000000000000 0.00000000000000 0.25000000000000 118.710 > 33 51 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 > 33 52 Sn 0.50000000000000 0.50000000000000 0.25000000000000 118.710 > 33 53 Sn 0.00000000000000 0.00000000000000 0.75000000000000 118.710 > 33 54 Sn 0.50000000000000 0.00000000000000 0.75000000000000 118.710 > 33 55 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 33 56 Sn 0.50000000000000 0.50000000000000 0.75000000000000 118.710 > 33 57 Sn 0.00000000000000 0.25000000000000 0.00000000000000 118.710 > 33 58 Sn 0.50000000000000 0.25000000000000 0.00000000000000 118.710 > 33 59 Sn 0.00000000000000 0.75000000000000 0.00000000000000 118.710 > 33 60 Sn 0.50000000000000 0.75000000000000 0.00000000000000 118.710 > 33 61 Sn 0.00000000000000 0.25000000000000 0.50000000000000 118.710 > 33 62 Sn 0.50000000000000 0.25000000000000 0.50000000000000 118.710 > 33 63 Sn 0.00000000000000 0.75000000000000 0.50000000000000 118.710 > 33 64 Sn 0.50000000000000 0.75000000000000 0.50000000000000 118.710 > 33 65 Pt 0.12500000000000 0.12500000000000 0.37500000000000 195.084 > 65 66 Pt 0.62500000000000 0.12500000000000 0.37500000000000 195.084 > 65 67 Pt 0.12500000000000 0.62500000000000 0.37500000000000 195.084 > 65 68 Pt 0.62500000000000 0.62500000000000 0.37500000000000 195.084 > 65 69 Pt 0.12500000000000 0.12500000000000 0.87500000000000 195.084 > 65 70 Pt 0.62500000000000 0.12500000000000 0.87500000000000 195.084 > 65 71 Pt 0.12500000000000 0.62500000000000 0.87500000000000 195.084 > 65 72 Pt 0.62500000000000 0.62500000000000 0.87500000000000 195.084 > 65 73 Pt 0.12500000000000 0.37500000000000 0.12500000000000 195.084 > 65 74 Pt 0.62500000000000 0.37500000000000 0.12500000000000 195.084 > 65 75 Pt 0.12500000000000 0.87500000000000 0.12500000000000 195.084 > 65 76 Pt 0.62500000000000 0.87500000000000 0.12500000000000 195.084 > 65 77 Pt 0.12500000000000 0.37500000000000 0.62500000000000 195.084 > 65 78 Pt 0.62500000000000 0.37500000000000 0.62500000000000 195.084 > 65 79 Pt 0.12500000000000 0.87500000000000 0.62500000000000 195.084 > 65 80 Pt 0.62500000000000 0.87500000000000 0.62500000000000 195.084 > 65 81 Pt 0.37500000000000 0.12500000000000 0.12500000000000 195.084 > 65 82 Pt 0.87500000000000 0.12500000000000 0.12500000000000 195.084 > 65 83 Pt 0.37500000000000 0.62500000000000 0.12500000000000 195.084 > 65 84 Pt 0.87500000000000 0.62500000000000 0.12500000000000 195.084 > 65 85 Pt 0.37500000000000 0.12500000000000 0.62500000000000 195.084 > 65 86 Pt 0.87500000000000 0.12500000000000 0.62500000000000 195.084 > 65 87 Pt 0.37500000000000 0.62500000000000 0.62500000000000 195.084 > 65 88 Pt 0.87500000000000 0.62500000000000 0.62500000000000 195.084 > 65 89 Pt 0.37500000000000 0.37500000000000 0.37500000000000 195.084 > 65 90 Pt 0.87500000000000 0.37500000000000 0.37500000000000 195.084 > 65 91 Pt 0.37500000000000 0.87500000000000 0.37500000000000 195.084 > 65 92 Pt 0.87500000000000 0.87500000000000 0.37500000000000 195.084 > 65 93 Pt 0.37500000000000 0.37500000000000 0.87500000000000 195.084 > 65 94 Pt 0.87500000000000 0.37500000000000 0.87500000000000 195.084 > 65 95 Pt 0.37500000000000 0.87500000000000 0.87500000000000 195.084 > 65 96 Pt 0.87500000000000 0.87500000000000 0.87500000000000 195.084 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 19.9152662 0.0000000 0.0000000 0.0000000 19.9152662 0.0000000 0.0000000 0.0000000 19.9152662-------------------------- Born effective charges -------------------------- 1 Ti 2.6622110 0.0000000 0.0000000 0.0000000 2.6622110 0.0000000 0.0000000 0.0000000 2.6622110 2 Sn 1.5832406 0.0000000 0.0000000 0.0000000 1.5832406 0.0000000 0.0000000 0.0000000 1.5832406 3 Pt -4.2454516 0.0000000 0.0000000 0.0000000 -4.2454516 0.0000000 0.0000000 0.0000000 -4.2454516----------------------------------------------------------------------------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: 0.00000004 (yxz) 0.00000004 (yxz) 0.00000004 (yzx)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): 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 08:46:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 08:46:55]-------------------------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 3.072930890000000 3.072930890000000 b 3.072930890000000 0.000000000000000 3.072930890000000 c 3.072930890000000 3.072930890000000 0.000000000000000Atomic positions (fractional): 1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 2 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 3 Pt 0.75000000000000 0.75000000000000 0.75000000000000 195.084-------------------------------- supercell ---------------------------------Lattice vectors: a 12.291723559999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.291723559999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.291723559999999Atomic positions (fractional): 1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 1 2 Ti 0.50000000000000 0.00000000000000 0.00000000000000 47.867 > 1 3 Ti 0.00000000000000 0.50000000000000 0.00000000000000 47.867 > 1 4 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 1 5 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 > 1 6 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 1 7 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 1 8 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 1 9 Ti 0.00000000000000 0.25000000000000 0.25000000000000 47.867 > 1 10 Ti 0.50000000000000 0.25000000000000 0.25000000000000 47.867 > 1 11 Ti 0.00000000000000 0.75000000000000 0.25000000000000 47.867 > 1 12 Ti 0.50000000000000 0.75000000000000 0.25000000000000 47.867 > 1 13 Ti 0.00000000000000 0.25000000000000 0.75000000000000 47.867 > 1 14 Ti 0.50000000000000 0.25000000000000 0.75000000000000 47.867 > 1 15 Ti 0.00000000000000 0.75000000000000 0.75000000000000 47.867 > 1 16 Ti 0.50000000000000 0.75000000000000 0.75000000000000 47.867 > 1 17 Ti 0.25000000000000 0.00000000000000 0.25000000000000 47.867 > 1 18 Ti 0.75000000000000 0.00000000000000 0.25000000000000 47.867 > 1 19 Ti 0.25000000000000 0.50000000000000 0.25000000000000 47.867 > 1 20 Ti 0.75000000000000 0.50000000000000 0.25000000000000 47.867 > 1 21 Ti 0.25000000000000 0.00000000000000 0.75000000000000 47.867 > 1 22 Ti 0.75000000000000 0.00000000000000 0.75000000000000 47.867 > 1 23 Ti 0.25000000000000 0.50000000000000 0.75000000000000 47.867 > 1 24 Ti 0.75000000000000 0.50000000000000 0.75000000000000 47.867 > 1 25 Ti 0.25000000000000 0.25000000000000 0.00000000000000 47.867 > 1 26 Ti 0.75000000000000 0.25000000000000 0.00000000000000 47.867 > 1 27 Ti 0.25000000000000 0.75000000000000 0.00000000000000 47.867 > 1 28 Ti 0.75000000000000 0.75000000000000 0.00000000000000 47.867 > 1 29 Ti 0.25000000000000 0.25000000000000 0.50000000000000 47.867 > 1 30 Ti 0.75000000000000 0.25000000000000 0.50000000000000 47.867 > 1 31 Ti 0.25000000000000 0.75000000000000 0.50000000000000 47.867 > 1 32 Ti 0.75000000000000 0.75000000000000 0.50000000000000 47.867 > 1 33 Sn 0.25000000000000 0.00000000000000 0.00000000000000 118.710 > 33 34 Sn 0.75000000000000 0.00000000000000 0.00000000000000 118.710 > 33 35 Sn 0.25000000000000 0.50000000000000 0.00000000000000 118.710 > 33 36 Sn 0.75000000000000 0.50000000000000 0.00000000000000 118.710 > 33 37 Sn 0.25000000000000 0.00000000000000 0.50000000000000 118.710 > 33 38 Sn 0.75000000000000 0.00000000000000 0.50000000000000 118.710 > 33 39 Sn 0.25000000000000 0.50000000000000 0.50000000000000 118.710 > 33 40 Sn 0.75000000000000 0.50000000000000 0.50000000000000 118.710 > 33 41 Sn 0.25000000000000 0.25000000000000 0.25000000000000 118.710 > 33 42 Sn 0.75000000000000 0.25000000000000 0.25000000000000 118.710 > 33 43 Sn 0.25000000000000 0.75000000000000 0.25000000000000 118.710 > 33 44 Sn 0.75000000000000 0.75000000000000 0.25000000000000 118.710 > 33 45 Sn 0.25000000000000 0.25000000000000 0.75000000000000 118.710 > 33 46 Sn 0.75000000000000 0.25000000000000 0.75000000000000 118.710 > 33 47 Sn 0.25000000000000 0.75000000000000 0.75000000000000 118.710 > 33 48 Sn 0.75000000000000 0.75000000000000 0.75000000000000 118.710 > 33 49 Sn 0.00000000000000 0.00000000000000 0.25000000000000 118.710 > 33 50 Sn 0.50000000000000 0.00000000000000 0.25000000000000 118.710 > 33 51 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 > 33 52 Sn 0.50000000000000 0.50000000000000 0.25000000000000 118.710 > 33 53 Sn 0.00000000000000 0.00000000000000 0.75000000000000 118.710 > 33 54 Sn 0.50000000000000 0.00000000000000 0.75000000000000 118.710 > 33 55 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 33 56 Sn 0.50000000000000 0.50000000000000 0.75000000000000 118.710 > 33 57 Sn 0.00000000000000 0.25000000000000 0.00000000000000 118.710 > 33 58 Sn 0.50000000000000 0.25000000000000 0.00000000000000 118.710 > 33 59 Sn 0.00000000000000 0.75000000000000 0.00000000000000 118.710 > 33 60 Sn 0.50000000000000 0.75000000000000 0.00000000000000 118.710 > 33 61 Sn 0.00000000000000 0.25000000000000 0.50000000000000 118.710 > 33 62 Sn 0.50000000000000 0.25000000000000 0.50000000000000 118.710 > 33 63 Sn 0.00000000000000 0.75000000000000 0.50000000000000 118.710 > 33 64 Sn 0.50000000000000 0.75000000000000 0.50000000000000 118.710 > 33 65 Pt 0.12500000000000 0.12500000000000 0.37500000000000 195.084 > 65 66 Pt 0.62500000000000 0.12500000000000 0.37500000000000 195.084 > 65 67 Pt 0.12500000000000 0.62500000000000 0.37500000000000 195.084 > 65 68 Pt 0.62500000000000 0.62500000000000 0.37500000000000 195.084 > 65 69 Pt 0.12500000000000 0.12500000000000 0.87500000000000 195.084 > 65 70 Pt 0.62500000000000 0.12500000000000 0.87500000000000 195.084 > 65 71 Pt 0.12500000000000 0.62500000000000 0.87500000000000 195.084 > 65 72 Pt 0.62500000000000 0.62500000000000 0.87500000000000 195.084 > 65 73 Pt 0.12500000000000 0.37500000000000 0.12500000000000 195.084 > 65 74 Pt 0.62500000000000 0.37500000000000 0.12500000000000 195.084 > 65 75 Pt 0.12500000000000 0.87500000000000 0.12500000000000 195.084 > 65 76 Pt 0.62500000000000 0.87500000000000 0.12500000000000 195.084 > 65 77 Pt 0.12500000000000 0.37500000000000 0.62500000000000 195.084 > 65 78 Pt 0.62500000000000 0.37500000000000 0.62500000000000 195.084 > 65 79 Pt 0.12500000000000 0.87500000000000 0.62500000000000 195.084 > 65 80 Pt 0.62500000000000 0.87500000000000 0.62500000000000 195.084 > 65 81 Pt 0.37500000000000 0.12500000000000 0.12500000000000 195.084 > 65 82 Pt 0.87500000000000 0.12500000000000 0.12500000000000 195.084 > 65 83 Pt 0.37500000000000 0.62500000000000 0.12500000000000 195.084 > 65 84 Pt 0.87500000000000 0.62500000000000 0.12500000000000 195.084 > 65 85 Pt 0.37500000000000 0.12500000000000 0.62500000000000 195.084 > 65 86 Pt 0.87500000000000 0.12500000000000 0.62500000000000 195.084 > 65 87 Pt 0.37500000000000 0.62500000000000 0.62500000000000 195.084 > 65 88 Pt 0.87500000000000 0.62500000000000 0.62500000000000 195.084 > 65 89 Pt 0.37500000000000 0.37500000000000 0.37500000000000 195.084 > 65 90 Pt 0.87500000000000 0.37500000000000 0.37500000000000 195.084 > 65 91 Pt 0.37500000000000 0.87500000000000 0.37500000000000 195.084 > 65 92 Pt 0.87500000000000 0.87500000000000 0.37500000000000 195.084 > 65 93 Pt 0.37500000000000 0.37500000000000 0.87500000000000 195.084 > 65 94 Pt 0.87500000000000 0.37500000000000 0.87500000000000 195.084 > 65 95 Pt 0.37500000000000 0.87500000000000 0.87500000000000 195.084 > 65 96 Pt 0.87500000000000 0.87500000000000 0.87500000000000 195.084 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 19.9152662 0.0000000 0.0000000 0.0000000 19.9152662 0.0000000 0.0000000 0.0000000 19.9152662-------------------------- Born effective charges -------------------------- 1 Ti 2.6622110 0.0000000 0.0000000 0.0000000 2.6622110 0.0000000 0.0000000 0.0000000 2.6622110 2 Sn 1.5832406 0.0000000 0.0000000 0.0000000 1.5832406 0.0000000 0.0000000 0.0000000 1.5832406 3 Pt -4.2454516 0.0000000 0.0000000 0.0000000 -4.2454516 0.0000000 0.0000000 0.0000000 -4.2454516----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000004 (yxz) 0.00000004 (yxz) 0.00000004 (yzx)Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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: 1.07, Number of G-points: 307, Lambda: 0.50Running 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: 2.86e-04 3.34e-04 3.39e-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 5.561 ( 0.000 0.000 0.000) 0.000 5.561 ( 0.000 0.000 0.000) 0.000 5.561 ( 0.000 0.000 -0.000) 0.000 6.571 ( 0.000 0.000 0.000) 0.000 6.571 ( 0.000 0.000 0.000) 0.000 6.571 ( -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: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.462 ( -13.221 13.221 13.221) 22.900 0.462 ( -13.221 13.221 13.221) 22.900 0.986 ( -27.579 27.579 27.579) 47.768 5.560 ( 0.078 -0.078 -0.078) 0.135 5.560 ( 0.078 -0.078 -0.078) 0.135 5.724 ( 1.359 -1.359 -1.359) 2.353 6.580 ( -0.503 0.503 0.503) 0.872 6.580 ( -0.503 0.503 0.503) 0.872 7.193 ( -2.620 2.620 2.620) 4.537======================= Grid point 2 (3/104) =======================q-point: ( 0.14 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.919 ( -12.925 12.925 12.925) 22.386 0.919 ( -12.925 12.925 12.925) 22.386 1.900 ( -24.499 24.499 24.499) 42.434 5.556 ( 0.183 -0.183 -0.183) 0.317 5.556 ( 0.183 -0.183 -0.183) 0.317 5.656 ( 2.455 -2.455 -2.455) 4.253 6.606 ( -0.977 0.977 0.977) 1.691 6.606 ( -0.977 0.977 0.977) 1.691 7.324 ( -4.750 4.750 4.750) 8.228======================= Grid point 3 (4/104) =======================q-point: ( 0.21 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.356 ( -12.023 12.023 12.023) 20.824 1.356 ( -12.023 12.023 12.023) 20.824 2.676 ( -19.783 19.783 19.783) 34.265 5.547 ( 0.328 -0.328 -0.328) 0.567 5.547 ( 0.328 -0.328 -0.328) 0.567 5.560 ( 2.932 -2.932 -2.932) 5.079 6.646 ( -1.301 1.301 1.301) 2.253 6.646 ( -1.301 1.301 1.301) 2.253 7.513 ( -5.893 5.893 5.893) 10.207======================= Grid point 4 (5/104) =======================q-point: ( 0.29 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.747 ( -10.261 10.261 10.261) 17.772 1.747 ( -10.261 10.261 10.261) 17.772 3.268 ( -14.082 14.082 14.082) 24.390 5.462 ( 2.528 -2.528 -2.528) 4.379 5.533 ( 0.488 -0.488 -0.488) 0.845 5.533 ( 0.488 -0.488 -0.488) 0.845 6.693 ( -1.339 1.339 1.339) 2.320 6.693 ( -1.339 1.339 1.339) 2.320 7.720 ( -5.764 5.764 5.764) 9.984======================= Grid point 5 (6/104) =======================q-point: ( 0.36 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.061 ( -7.573 7.573 7.573) 13.117 2.061 ( -7.573 7.573 7.573) 13.117 3.657 ( -8.327 8.327 8.327) 14.422 5.392 ( 1.434 -1.434 -1.434) 2.484 5.514 ( 0.560 -0.560 -0.560) 0.969 5.514 ( 0.560 -0.560 -0.560) 0.969 6.736 ( -1.065 1.065 1.065) 1.845 6.736 ( -1.065 1.065 1.065) 1.845 7.901 ( -4.466 4.466 4.466) 7.736======================= Grid point 6 (7/104) =======================q-point: ( 0.43 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.266 ( -4.053 4.053 4.053) 7.020 2.266 ( -4.053 4.053 4.053) 7.020 3.860 ( -3.566 3.566 3.566) 6.177 5.361 ( 0.433 -0.433 -0.433) 0.750 5.496 ( 0.397 -0.397 -0.397) 0.688 5.496 ( 0.397 -0.397 -0.397) 0.688 6.765 ( -0.577 0.577 0.577) 0.999 6.765 ( -0.577 0.577 0.577) 0.999 8.022 ( -2.400 2.400 2.400) 4.157======================= Grid point 7 (8/104) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.337 ( -0.000 0.000 0.000) 0.000 2.337 ( -0.000 0.000 0.000) 0.000 3.920 ( -0.000 0.000 0.000) 0.000 5.355 ( -0.000 0.000 0.000) 0.000 5.489 ( -0.000 0.000 0.000) 0.000 5.489 ( -0.000 0.000 0.000) 0.000 6.775 ( -0.000 0.000 0.000) 0.000 6.775 ( -0.000 0.000 0.000) 0.000 8.065 ( -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: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.599 ( -0.000 0.000 25.115) 25.115 0.599 ( -0.000 0.000 25.115) 25.115 1.065 ( -0.000 0.000 44.789) 44.789 5.541 ( 0.000 -0.000 -1.739) 1.739 5.541 ( 0.000 -0.000 -1.739) 1.739 5.697 ( 0.000 -0.000 -4.487) 4.487 6.640 ( -0.000 0.000 5.749) 5.749 6.640 ( -0.000 0.000 5.749) 5.749 7.147 ( -0.000 0.000 0.261) 0.261======================= Grid point 17 (10/104) =======================q-point: ( 0.14 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.906 ( -3.357 3.357 22.871) 23.359 0.950 ( -5.445 5.445 22.224) 23.521 1.778 ( -15.414 15.414 36.622) 42.618 5.521 ( -0.378 0.378 -2.409) 2.468 5.531 ( -0.914 0.914 -3.099) 3.357 5.638 ( -0.371 0.371 -5.931) 5.955 6.644 ( 4.314 -4.314 6.437) 8.869 6.710 ( 0.840 -0.840 7.896) 7.985 7.241 ( -5.697 5.697 2.227) 8.359======================= Grid point 18 (11/104) =======================q-point: ( 0.21 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.277 ( -7.245 7.245 18.856) 21.460 1.340 ( -7.274 7.274 18.750) 21.387 2.528 ( -15.983 15.983 27.777) 35.812 5.483 ( -0.185 0.185 -7.606) 7.610 5.503 ( -0.693 0.693 -2.855) 3.018 5.597 ( -0.566 0.566 -2.670) 2.787 6.627 ( 2.594 -2.594 5.093) 6.277 6.781 ( 1.682 -1.682 9.086) 9.392 7.430 ( -6.663 6.663 4.828) 10.587======================= Grid point 19 (12/104) =======================q-point: ( 0.29 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.660 ( -8.122 8.122 15.523) 19.311 1.710 ( -7.348 7.348 15.154) 18.375 3.140 ( -12.874 12.874 19.061) 26.359 5.382 ( -0.477 0.477 -10.226) 10.248 5.487 ( -0.875 0.875 -3.053) 3.294 5.590 ( 0.047 -0.047 -0.057) 0.087 6.645 ( 0.682 -0.682 4.429) 4.533 6.839 ( 2.492 -2.492 8.996) 9.661 7.647 ( -6.348 6.348 5.821) 10.699======================= Grid point 20 (13/104) =======================q-point: ( 0.36 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.999 ( -6.707 6.707 12.504) 15.695 2.023 ( -6.100 6.100 11.233) 14.163 3.563 ( -8.700 8.700 10.775) 16.355 5.280 ( -1.696 1.696 -11.374) 11.624 5.472 ( -0.941 0.941 -2.964) 3.249 5.591 ( 0.790 -0.790 1.917) 2.219 6.695 ( -0.251 0.251 4.829) 4.842 6.870 ( 3.160 -3.160 7.534) 8.760 7.847 ( -5.072 5.072 5.196) 8.857======================= Grid point 21 (14/104) =======================q-point: ( 0.43 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.245 ( -3.689 3.689 6.973) 8.709 2.249 ( -3.665 3.665 9.262) 10.614 3.803 ( -4.787 4.787 4.162) 7.946 5.203 ( -3.507 3.507 -12.107) 13.084 5.463 ( -1.022 1.022 -2.509) 2.896 5.597 ( 1.560 -1.560 3.644) 4.260 6.763 ( -0.073 0.073 6.016) 6.017 6.865 ( 3.476 -3.476 4.966) 6.988 7.993 ( -3.056 3.056 3.457) 5.534======================= Grid point 22 (15/104) =======================q-point: ( 0.50 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.348 ( -0.328 0.328 2.523) 2.566 2.376 ( 0.350 -0.350 5.645) 5.667 3.897 ( -1.610 1.610 -0.289) 2.296 5.164 ( -5.268 5.268 -11.941) 14.074 5.464 ( -1.221 1.221 -1.662) 2.397 5.599 ( 2.297 -2.297 4.365) 5.441 6.825 ( 3.280 -3.280 1.832) 4.988 6.833 ( 0.990 -0.990 7.540) 7.669 8.064 ( -0.660 0.660 1.138) 1.472======================= Grid point 23 (16/104) =======================q-point: (-0.43 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.315 ( 3.523 -3.523 -1.759) 5.284 2.362 ( 4.617 -4.617 2.049) 6.843 3.877 ( 1.471 -1.471 -3.606) 4.163 5.171 ( -6.378 6.378 -10.205) 13.620 5.482 ( -1.411 1.411 -0.593) 2.081 5.589 ( 2.634 -2.634 3.837) 5.348 6.759 ( 2.592 -2.592 -1.239) 3.870 6.887 ( 2.610 -2.610 8.929) 9.662 8.049 ( 1.787 -1.787 -1.380) 2.879======================= Grid point 24 (17/104) =======================q-point: (-0.36 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.147 ( 7.236 -7.236 -5.375) 11.559 2.215 ( 8.527 -8.527 -0.821) 12.087 3.736 ( 5.762 -5.762 -6.770) 10.594 5.222 ( -6.714 6.714 -7.412) 12.045 5.513 ( -1.307 1.307 0.388) 1.889 5.570 ( 2.136 -2.136 2.617) 3.996 6.681 ( 1.586 -1.586 -3.647) 4.281 6.915 ( 4.422 -4.422 9.790) 11.617 7.951 ( 3.974 -3.974 -3.790) 6.779======================= Grid point 25 (18/104) =======================q-point: (-0.29 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.863 ( 10.338 -10.338 -7.841) 16.590 1.957 ( 11.799 -11.799 -2.384) 16.855 3.438 ( 11.885 -11.885 -9.706) 19.409 5.305 ( -6.490 6.490 -5.033) 10.467 5.547 ( -0.817 0.817 1.022) 1.543 5.558 ( 0.880 -0.880 1.672) 2.084 6.606 ( 0.474 -0.474 -4.859) 4.905 6.909 ( 5.981 -5.981 9.904) 13.024 7.784 ( 5.503 -5.503 -5.677) 9.632======================= Grid point 26 (19/104) =======================q-point: (-0.21 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.497 ( 12.651 -12.651 -8.635) 19.866 1.622 ( 14.396 -14.396 -2.365) 20.495 2.954 ( 19.036 -19.036 -11.555) 29.295 5.395 ( -5.509 5.509 -4.014) 8.764 5.572 ( -0.162 0.162 1.162) 1.184 5.574 ( -0.714 0.714 1.683) 1.962 6.551 ( -0.511 0.511 -4.536) 4.593 6.869 ( 6.844 -6.844 9.089) 13.277 7.576 ( 5.956 -5.956 -6.428) 10.596======================= Grid point 27 (20/104) =======================q-point: (-0.14 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.090 ( 14.240 -14.240 -6.848) 21.271 1.243 ( 16.309 -16.309 -0.979) 23.086 2.298 ( 25.952 -25.952 -10.305) 38.121 5.462 ( -3.762 3.762 -2.833) 6.028 5.581 ( 0.334 -0.334 0.772) 0.905 5.627 ( -2.055 2.055 1.376) 3.215 6.528 ( -1.121 1.121 -2.741) 3.166 6.803 ( 6.683 -6.683 6.461) 11.448 7.375 ( 5.224 -5.224 -5.001) 8.921======================= Grid point 28 (21/104) =======================q-point: (-0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 427Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.700 ( 15.086 -15.086 -0.000) 21.335 0.846 ( 17.505 -17.505 -0.000) 24.755 1.553 ( 31.257 -31.257 -0.000) 44.204 5.513 ( -2.245 2.245 0.000) 3.175 5.575 ( 0.490 -0.490 -0.000) 0.693 5.687 ( -2.172 2.172 0.000) 3.071 6.539 ( -1.187 1.187 0.000) 1.679 6.703 ( 5.285 -5.285 -0.000) 7.474 7.237 ( 3.768 -3.768 -0.000) 5.328======================= Grid point 31 (22/104) =======================q-point: ( 0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.155 ( -0.000 0.000 22.504) 22.504 1.155 ( -0.000 0.000 22.504) 22.504 2.058 ( -0.000 0.000 40.177) 40.177 5.484 ( 0.000 -0.000 -3.015) 3.015 5.484 ( 0.000 -0.000 -3.015) 3.015 5.533 ( 0.000 -0.000 -9.723) 9.723 6.823 ( -0.000 0.000 9.562) 9.562 6.823 ( -0.000 0.000 9.562) 9.562 7.175 ( -0.000 0.000 2.453) 2.453======================= Grid point 32 (23/104) =======================q-point: ( 0.21 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.422 ( -1.678 1.678 20.934) 21.068 1.446 ( -3.306 3.306 20.028) 20.567 2.604 ( -7.941 7.941 33.446) 35.281 5.382 ( 0.830 -0.830 -10.765) 10.829 5.452 ( -0.454 0.454 -3.434) 3.494 5.497 ( -3.056 3.056 -4.789) 6.451 6.836 ( 6.417 -6.417 9.571) 13.189 6.927 ( 1.070 -1.070 10.326) 10.436 7.323 ( -7.066 7.066 5.078) 11.209======================= Grid point 33 (24/104) =======================q-point: ( 0.29 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.722 ( -4.179 4.179 18.563) 19.481 1.756 ( -4.719 4.719 16.642) 17.930 3.137 ( -8.440 8.440 23.865) 26.683 5.233 ( -0.227 0.227 -13.327) 13.330 5.426 ( -0.873 0.873 -3.658) 3.861 5.524 ( -3.223 3.223 -3.455) 5.720 6.808 ( 5.236 -5.236 9.819) 12.298 7.007 ( 2.335 -2.335 9.961) 10.494 7.561 ( -7.094 7.094 6.383) 11.891======================= Grid point 34 (25/104) =======================q-point: ( 0.36 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.032 ( -4.931 4.931 15.758) 17.233 2.039 ( -4.597 4.597 12.834) 14.386 3.530 ( -6.179 6.179 14.144) 16.626 5.089 ( -1.398 1.398 -14.493) 14.627 5.408 ( -1.202 1.202 -3.674) 4.048 5.565 ( -2.830 2.830 -1.751) 4.369 6.827 ( 3.325 -3.325 10.486) 11.493 7.045 ( 3.692 -3.692 8.409) 9.898 7.785 ( -5.801 5.801 5.944) 10.130======================= Grid point 35 (26/104) =======================q-point: ( 0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.257 ( -3.151 3.151 8.777) 9.843 2.299 ( -3.405 3.405 12.751) 13.630 3.759 ( -3.663 3.663 6.137) 8.031 4.967 ( -2.917 2.917 -14.765) 15.330 5.397 ( -1.503 1.503 -3.413) 4.021 5.612 ( -1.991 1.991 -0.011) 2.816 6.892 ( 2.099 -2.099 11.232) 11.617 7.029 ( 4.866 -4.866 5.944) 9.093 7.959 ( -3.847 3.847 4.287) 6.926======================= Grid point 36 (27/104) =======================q-point: ( 0.50 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.380 ( -0.554 0.554 4.647) 4.713 2.471 ( -0.066 0.066 9.428) 9.428 3.857 ( -1.591 1.591 0.704) 2.358 4.891 ( -4.985 4.985 -13.765) 15.466 5.400 ( -1.890 1.890 -2.793) 3.866 5.650 ( -0.668 0.668 1.017) 1.388 6.960 ( 5.517 -5.517 3.104) 8.397 6.982 ( 1.836 -1.836 11.757) 12.040 8.058 ( -1.484 1.484 1.966) 2.876======================= Grid point 37 (28/104) =======================q-point: (-0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.385 ( 2.876 -2.876 0.786) 4.143 2.514 ( 4.088 -4.088 5.937) 8.287 3.856 ( 0.440 -0.440 -2.967) 3.031 4.887 ( -7.075 7.075 -10.974) 14.851 5.422 ( -2.333 2.333 -1.857) 3.786 5.661 ( 0.866 -0.866 1.196) 1.712 6.851 ( 5.446 -5.446 0.473) 7.717 7.072 ( 2.418 -2.418 11.880) 12.362 8.071 ( 1.027 -1.027 -0.602) 1.572======================= Grid point 38 (29/104) =======================q-point: (-0.36 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.266 ( 6.584 -6.584 -2.248) 9.579 2.423 ( 8.015 -8.015 2.859) 11.690 3.767 ( 3.178 -3.178 -5.276) 6.931 4.960 ( -8.121 8.121 -7.329) 13.625 5.464 ( -2.556 2.556 -0.840) 3.711 5.639 ( 1.933 -1.933 0.824) 2.856 6.726 ( 4.667 -4.667 -1.471) 6.762 7.139 ( 3.642 -3.642 11.450) 12.555 7.997 ( 3.416 -3.416 -3.088) 5.734======================= Grid point 39 (30/104) =======================q-point: (-0.29 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.035 ( 9.980 -9.980 -3.826) 14.623 2.219 ( 11.132 -11.132 0.815) 15.764 3.577 ( 7.800 -7.800 -5.966) 12.540 5.082 ( -7.899 7.899 -4.260) 11.956 5.517 ( -2.260 2.260 -0.035) 3.196 5.600 ( 1.777 -1.777 0.378) 2.542 6.609 ( 3.308 -3.308 -2.352) 5.236 7.163 ( 5.186 -5.186 10.154) 12.525 7.847 ( 5.316 -5.316 -4.909) 8.979======================= Grid point 40 (31/104) =======================q-point: (-0.21 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.726 ( 12.644 -12.644 -3.320) 18.187 1.936 ( 13.385 -13.385 0.004) 18.929 3.257 ( 14.500 -14.500 -4.671) 21.031 5.217 ( -6.739 6.739 -2.113) 9.762 5.562 ( -1.421 1.421 0.300) 2.032 5.577 ( 0.315 -0.315 0.257) 0.514 6.525 ( 1.582 -1.582 -1.873) 2.917 7.128 ( 6.552 -6.552 6.951) 11.584 7.651 ( 6.280 -6.280 -4.601) 10.002======================= Grid point 41 (32/104) =======================q-point: (-0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 428Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.389 ( 14.251 -14.251 -0.000) 20.154 1.605 ( 15.004 -15.004 -0.000) 21.219 2.804 ( 21.545 -21.545 -0.000) 30.469 5.342 ( -5.149 5.149 0.000) 7.282 5.586 ( -0.390 0.390 0.000) 0.551 5.593 ( -1.360 1.360 0.000) 1.924 6.497 ( -0.082 0.082 0.000) 0.117 7.010 ( 7.216 -7.216 -0.000) 10.205 7.475 ( 6.106 -6.106 -0.000) 8.635======================= Grid point 46 (33/104) =======================q-point: ( 0.21 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.638 ( -0.000 0.000 18.932) 18.932 1.638 ( -0.000 0.000 18.932) 18.932 2.910 ( -0.000 0.000 32.710) 32.710 5.249 ( 0.000 -0.000 -14.353) 14.353 5.404 ( 0.000 -0.000 -3.823) 3.823 5.404 ( 0.000 -0.000 -3.823) 3.823 7.064 ( -0.000 0.000 10.744) 10.744 7.064 ( -0.000 0.000 10.744) 10.744 7.273 ( -0.000 0.000 6.048) 6.048======================= Grid point 47 (34/104) =======================q-point: ( 0.29 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.866 ( -1.767 1.767 17.160) 17.341 1.871 ( -2.099 2.099 16.445) 16.711 3.300 ( -2.977 2.977 25.984) 26.323 5.068 ( 0.311 -0.311 -15.341) 15.347 5.364 ( -0.532 0.532 -4.012) 4.082 5.398 ( -3.096 3.096 -4.119) 6.011 7.073 ( 6.599 -6.599 10.609) 14.130 7.170 ( 1.458 -1.458 10.191) 10.398 7.473 ( -7.119 7.119 7.507) 12.558======================= Grid point 48 (35/104) =======================q-point: ( 0.36 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.104 ( -2.871 2.871 13.211) 13.821 2.118 ( -3.508 3.508 15.210) 15.999 3.615 ( -2.197 2.197 16.958) 17.240 4.890 ( -0.560 0.560 -15.558) 15.578 5.336 ( -1.030 1.030 -4.008) 4.264 5.443 ( -4.445 4.445 -3.423) 7.158 7.061 ( 5.245 -5.245 11.575) 13.748 7.227 ( 3.222 -3.222 8.623) 9.753 7.717 ( -6.344 6.344 6.717) 11.208======================= Grid point 49 (36/104) =======================q-point: ( 0.43 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.300 ( -2.362 2.362 9.613) 10.177 2.369 ( -3.696 3.696 12.887) 13.906 3.794 ( -0.611 0.611 8.794) 8.836 4.737 ( -1.734 1.734 -15.139) 15.336 5.320 ( -1.481 1.481 -3.775) 4.318 5.518 ( -4.592 4.592 -2.178) 6.850 7.099 ( 3.540 -3.540 12.268) 13.250 7.218 ( 5.025 -5.025 6.288) 9.488 7.913 ( -4.623 4.623 4.816) 8.120======================= Grid point 50 (37/104) =======================q-point: ( 0.50 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.428 ( -0.665 0.665 5.936) 6.010 2.570 ( -1.668 1.668 10.185) 10.454 3.862 ( 0.482 -0.482 3.112) 3.186 4.628 ( -3.623 3.623 -13.763) 14.686 5.319 ( -1.978 1.978 -3.228) 4.272 5.597 ( -3.658 3.658 -1.113) 5.292 7.141 ( 6.443 -6.443 3.706) 9.837 7.174 ( 2.426 -2.426 12.197) 12.671 8.038 ( -2.444 2.444 2.392) 4.204======================= Grid point 51 (38/104) =======================q-point: (-0.43 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.463 ( 2.018 -2.018 2.544) 3.823 2.668 ( 2.107 -2.107 7.123) 7.721 3.850 ( 1.497 -1.497 -0.924) 2.310 4.602 ( -6.475 6.475 -10.376) 13.838 5.339 ( -2.570 2.570 -2.345) 4.326 5.654 ( -1.882 1.882 -0.420) 2.695 7.011 ( 7.114 -7.114 1.448) 10.165 7.261 ( 2.047 -2.047 11.268) 11.634 8.080 ( 0.004 -0.004 -0.070) 0.070======================= Grid point 53 (39/104) =======================q-point: (-0.36 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.392 ( 5.256 -5.256 0.003) 7.434 2.634 ( 6.296 -6.296 4.001) 9.762 3.778 ( 2.470 -2.470 -3.143) 4.699 4.686 ( -8.588 8.588 -5.975) 13.535 5.384 ( -3.088 3.088 -1.300) 4.556 5.670 ( 0.221 -0.221 -0.088) 0.325 6.854 ( 6.893 -6.893 -0.079) 9.749 7.332 ( 2.346 -2.346 9.439) 10.006 8.037 ( 2.546 -2.546 -2.089) 4.163======================= Grid point 54 (40/104) =======================q-point: (-0.29 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.225 ( 8.463 -8.463 -1.022) 12.012 2.477 ( 9.661 -9.661 1.431) 13.737 3.666 ( 4.428 -4.428 -2.663) 6.805 4.845 ( -8.978 8.978 -2.486) 12.938 5.448 ( -3.193 3.193 -0.412) 4.534 5.645 ( 1.717 -1.717 -0.014) 2.428 6.700 ( 5.805 -5.805 -0.627) 8.234 7.360 ( 3.311 -3.311 6.147) 7.728 7.920 ( 4.832 -4.832 -2.701) 7.347======================= Grid point 55 (41/104) =======================q-point: (-0.21 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 427Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.988 ( 11.087 -11.087 -0.000) 15.680 2.232 ( 11.885 -11.885 -0.000) 16.808 3.501 ( 8.697 -8.697 -0.000) 12.299 5.032 ( -8.128 8.128 0.000) 11.495 5.515 ( -2.620 2.620 0.000) 3.706 5.602 ( 1.675 -1.675 -0.000) 2.369 6.580 ( 3.940 -3.940 -0.000) 5.572 7.305 ( 4.901 -4.901 -0.000) 6.930 7.770 ( 6.181 -6.181 -0.000) 8.741======================= Grid point 62 (42/104) =======================q-point: ( 0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.031 ( -0.000 0.000 14.876) 14.876 2.031 ( -0.000 0.000 14.876) 14.876 3.563 ( -0.000 0.000 23.234) 23.234 4.889 ( 0.000 -0.000 -15.999) 15.999 5.311 ( 0.000 -0.000 -4.110) 4.110 5.311 ( 0.000 -0.000 -4.110) 4.110 7.304 ( -0.000 0.000 9.610) 9.610 7.304 ( -0.000 0.000 9.610) 9.610 7.449 ( -0.000 0.000 8.827) 8.827======================= Grid point 63 (43/104) =======================q-point: ( 0.36 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.207 ( -1.250 1.250 12.346) 12.472 2.216 ( -2.050 2.050 12.857) 13.180 3.798 ( 0.383 -0.383 16.703) 16.712 4.706 ( 0.040 -0.040 -14.991) 14.991 5.270 ( -0.576 0.576 -3.977) 4.060 5.305 ( -3.339 3.339 -3.829) 6.079 7.317 ( 5.432 -5.432 10.015) 12.622 7.386 ( 1.954 -1.954 8.163) 8.618 7.654 ( -5.946 5.946 7.682) 11.389======================= Grid point 64 (44/104) =======================q-point: ( 0.43 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.367 ( -1.496 1.496 9.272) 9.511 2.421 ( -3.589 3.589 10.767) 11.904 3.923 ( 1.869 -1.869 9.628) 9.984 4.545 ( -0.365 0.365 -13.328) 13.338 5.246 ( -1.117 1.117 -3.624) 3.953 5.368 ( -5.267 5.267 -2.975) 8.021 7.324 ( 4.119 -4.119 10.527) 12.031 7.398 ( 4.164 -4.164 6.035) 8.432 7.859 ( -4.960 4.960 5.241) 8.756======================= Grid point 65 (45/104) =======================q-point: ( 0.50 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.483 ( -0.696 0.696 6.030) 6.110 2.619 ( -3.451 3.451 8.388) 9.705 3.952 ( 2.712 -2.712 5.061) 6.350 4.416 ( -1.415 1.415 -11.879) 12.046 5.239 ( -1.664 1.664 -2.994) 3.808 5.468 ( -5.548 5.548 -2.004) 8.098 7.334 ( 6.188 -6.188 3.691) 9.497 7.366 ( 2.744 -2.744 10.050) 10.773 8.000 ( -3.242 3.242 2.581) 5.262======================= Grid point 66 (46/104) =======================q-point: ( 0.57 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.532 ( 1.072 -1.072 3.023) 3.381 2.758 ( -1.064 1.064 5.667) 5.864 3.917 ( 3.773 -3.773 1.814) 5.635 4.358 ( -4.586 4.586 -8.779) 10.915 5.255 ( -2.295 2.295 -2.052) 3.840 5.569 ( -4.493 4.493 -1.084) 6.445 7.203 ( 7.555 -7.555 1.680) 10.816 7.421 ( 1.878 -1.878 8.270) 8.686 8.068 ( -1.163 1.163 0.340) 1.680======================= Grid point 67 (47/104) =======================q-point: (-0.36 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.501 ( 3.519 -3.519 0.803) 5.041 2.786 ( 2.965 -2.965 2.710) 4.992 3.828 ( 3.954 -3.954 -0.703) 5.636 4.434 ( -7.876 7.876 -3.744) 11.751 5.299 ( -2.946 2.946 -0.942) 4.271 5.643 ( -2.409 2.409 -0.357) 3.425 7.032 ( 7.982 -7.982 0.389) 11.295 7.462 ( 1.530 -1.530 5.028) 5.473 8.064 ( 1.166 -1.166 -0.800) 1.833======================= Grid point 68 (48/104) =======================q-point: (-0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 428Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.391 ( 6.157 -6.157 -0.000) 8.707 2.684 ( 6.982 -6.982 -0.000) 9.874 3.737 ( 3.356 -3.356 -0.000) 4.747 4.616 ( -9.194 9.194 0.000) 13.002 5.368 ( -3.353 3.353 0.000) 4.742 5.668 ( 0.044 -0.044 -0.000) 0.063 6.852 ( 7.396 -7.396 -0.000) 10.459 7.455 ( 1.884 -1.884 -0.000) 2.664 8.003 ( 3.410 -3.410 -0.000) 4.822======================= Grid point 77 (49/104) =======================q-point: ( 0.36 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.326 ( -0.000 0.000 10.418) 10.418 2.326 ( -0.000 0.000 10.418) 10.418 3.980 ( -0.000 0.000 12.102) 12.102 4.548 ( 0.000 -0.000 -12.035) 12.035 5.219 ( 0.000 -0.000 -3.634) 3.634 5.219 ( 0.000 -0.000 -3.634) 3.634 7.499 ( -0.000 0.000 6.965) 6.965 7.499 ( -0.000 0.000 6.965) 6.965 7.661 ( -0.000 0.000 8.830) 8.830======================= Grid point 78 (50/104) =======================q-point: ( 0.43 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.442 ( -0.675 0.675 7.781) 7.839 2.460 ( -2.266 2.266 8.088) 8.700 4.060 ( 1.440 -1.440 4.933) 5.337 4.427 ( 0.985 -0.985 -7.220) 7.353 5.187 ( -0.573 0.573 -3.048) 3.154 5.225 ( -3.666 3.666 -2.884) 5.933 7.519 ( 3.437 -3.437 7.004) 8.525 7.542 ( 2.425 -2.425 5.128) 6.169 7.815 ( -3.969 3.969 5.887) 8.134======================= Grid point 79 (51/104) =======================q-point: ( 0.50 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.532 ( -0.625 0.625 4.853) 4.932 2.613 ( -3.770 3.770 5.641) 7.762 4.057 ( 1.412 -1.412 1.618) 2.570 4.317 ( 2.464 -2.464 -5.192) 6.253 5.175 ( -1.132 1.132 -2.227) 2.743 5.310 ( -5.699 5.699 -1.886) 8.277 7.504 ( 4.890 -4.890 3.032) 7.551 7.526 ( 2.653 -2.653 6.368) 7.391 7.952 ( -3.387 3.387 2.715) 5.506======================= Grid point 80 (52/104) =======================q-point: ( 0.57 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.578 ( 0.212 -0.212 2.078) 2.100 2.752 ( -3.485 3.485 2.928) 5.732 4.040 ( 2.957 -2.957 2.576) 4.912 4.209 ( 0.107 -0.107 -5.398) 5.400 5.189 ( -1.744 1.744 -1.166) 2.728 5.432 ( -5.959 5.959 -0.865) 8.472 7.390 ( 6.866 -6.866 1.193) 9.783 7.537 ( 1.868 -1.868 4.047) 4.832 8.035 ( -2.130 2.130 0.579) 3.068======================= Grid point 81 (53/104) =======================q-point: (-0.36 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 427Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.568 ( 1.705 -1.705 -0.000) 2.411 2.825 ( -0.968 0.968 0.000) 1.368 3.942 ( 5.672 -5.672 -0.000) 8.022 4.250 ( -5.642 5.642 0.000) 7.979 5.230 ( -2.405 2.405 0.000) 3.402 5.555 ( -4.760 4.760 0.000) 6.732 7.222 ( 7.955 -7.955 -0.000) 11.250 7.524 ( 1.456 -1.456 -0.000) 2.060 8.068 ( -0.539 0.539 0.000) 0.762======================= Grid point 92 (54/104) =======================q-point: ( 0.43 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.512 ( -0.000 0.000 5.437) 5.437 2.512 ( -0.000 0.000 5.437) 5.437 4.082 ( 0.000 -0.000 -2.408) 2.408 4.414 ( -0.000 0.000 0.556) 0.556 5.149 ( 0.000 -0.000 -2.194) 2.194 5.149 ( 0.000 -0.000 -2.194) 2.194 7.623 ( -0.000 0.000 3.598) 3.598 7.623 ( -0.000 0.000 3.598) 3.598 7.834 ( -0.000 0.000 5.497) 5.497======================= Grid point 93 (55/104) =======================q-point: ( 0.50 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.564 ( -0.386 0.386 2.682) 2.737 2.588 ( -2.382 2.382 2.788) 4.372 4.050 ( -0.204 0.204 -2.323) 2.341 4.386 ( 3.560 -3.560 0.890) 5.113 5.136 ( -0.552 0.552 -1.162) 1.400 5.177 ( -3.838 3.838 -1.105) 5.540 7.622 ( 2.712 -2.712 1.732) 4.209 7.630 ( 1.779 -1.779 2.425) 3.495 7.913 ( -2.321 2.321 2.284) 3.998======================= Grid point 94 (56/104) =======================q-point: (-0.43 -0.57 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 428Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.589 ( -0.326 0.326 0.000) 0.461 2.679 ( -3.848 3.848 0.000) 5.441 4.051 ( -1.035 1.035 0.000) 1.464 4.277 ( 5.634 -5.634 -0.000) 7.968 5.149 ( -1.126 1.126 0.000) 1.592 5.287 ( -5.813 5.813 0.000) 8.221 7.539 ( 5.162 -5.162 -0.000) 7.301 7.603 ( 1.882 -1.882 -0.000) 2.662 7.984 ( -2.581 2.581 0.000) 3.650======================= Grid point 110 (57/104) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.575 ( -0.000 0.000 0.000) 0.000 2.575 ( -0.000 0.000 0.000) 0.000 4.031 ( -0.000 0.000 0.000) 0.000 4.440 ( -0.000 0.000 0.000) 0.000 5.123 ( -0.000 0.000 0.000) 0.000 5.123 ( -0.000 0.000 0.000) 0.000 7.665 ( -0.000 0.000 0.000) 0.000 7.665 ( -0.000 0.000 0.000) 0.000 7.900 ( -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: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.166 ( -0.000 3.898 21.838) 22.183 1.292 ( -0.000 10.860 19.663) 22.463 2.316 ( -0.000 18.827 32.779) 37.801 5.434 ( 0.000 -3.138 -5.151) 6.032 5.547 ( -0.000 3.744 -2.571) 4.542 5.571 ( 0.000 1.989 -6.961) 7.240 6.630 ( 0.000 -10.224 7.560) 12.716 6.873 ( -0.000 4.226 8.967) 9.913 7.320 ( -0.000 7.615 4.076) 8.637======================= Grid point 237 (59/104) =======================q-point: ( 0.29 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.494 ( -4.359 6.514 18.723) 20.297 1.639 ( -0.547 11.477 16.985) 20.506 2.899 ( -6.299 15.451 24.714) 29.819 5.328 ( -2.030 -3.382 -8.612) 9.472 5.511 ( 1.563 3.144 -5.258) 6.322 5.570 ( -1.259 2.505 -2.398) 3.689 6.614 ( -1.387 -8.572 7.603) 11.542 6.991 ( 6.612 4.875 9.052) 12.224 7.499 ( -5.237 7.060 5.814) 10.539======================= Grid point 238 (60/104) =======================q-point: ( 0.36 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.833 ( -5.848 6.837 15.190) 17.655 1.959 ( -0.799 10.736 14.168) 17.795 3.365 ( -7.324 10.125 15.753) 20.107 5.205 ( -3.245 -2.988 -11.165) 12.005 5.479 ( 0.694 3.163 -4.651) 5.667 5.587 ( -0.726 1.455 -0.406) 1.676 6.643 ( -2.549 -5.930 7.820) 10.140 7.049 ( 9.464 4.199 8.140) 13.170 7.715 ( -6.010 6.080 6.055) 10.476======================= Grid point 239 (61/104) =======================q-point: ( 0.43 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.123 ( -4.937 5.242 11.190) 13.307 2.227 ( 0.127 8.674 11.317) 14.259 3.669 ( -6.208 5.310 7.831) 11.316 5.084 ( -5.198 -2.491 -12.305) 13.588 5.454 ( -0.146 2.372 -4.592) 5.171 5.614 ( 0.022 1.109 1.739) 2.063 6.713 ( -2.709 -3.610 8.193) 9.354 7.059 ( 10.663 2.963 6.490) 12.829 7.905 ( -4.571 4.528 4.867) 8.067======================= Grid point 240 (62/104) =======================q-point: ( 0.50 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.316 ( -2.119 2.764 6.553) 7.421 2.410 ( 2.282 4.945 8.476) 10.075 3.827 ( -4.157 2.100 2.236) 5.166 4.992 ( -7.963 -1.546 -12.252) 14.693 5.432 ( -1.410 1.127 -4.055) 4.439 5.646 ( 1.243 0.815 2.722) 3.101 6.802 ( -1.543 -1.972 7.906) 8.294 7.026 ( 10.925 1.768 5.080) 12.178 8.031 ( -2.267 2.411 2.786) 4.326======================= Grid point 241 (63/104) =======================q-point: (-0.43 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 693Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.383 ( 1.905 0.000 1.905) 2.694 2.476 ( 5.325 -0.000 5.325) 7.531 3.875 ( -1.428 0.000 -1.428) 2.020 4.956 ( -10.708 0.000 -10.708) 15.143 5.423 ( -2.869 0.000 -2.869) 4.057 5.661 ( 2.369 0.000 2.369) 3.350 6.858 ( 3.190 0.000 3.190) 4.511 6.990 ( 7.946 0.000 7.946) 11.237 8.075 ( 0.298 0.000 0.298) 0.421======================= Grid point 252 (64/104) =======================q-point: ( 0.29 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.650 ( -0.000 1.899 19.231) 19.324 1.729 ( -0.000 7.436 17.543) 19.053 3.028 ( -0.000 9.069 27.808) 29.249 5.224 ( 0.000 -1.823 -12.890) 13.019 5.429 ( 0.000 2.006 -4.771) 5.176 5.473 ( -0.000 4.880 -3.664) 6.102 6.845 ( 0.000 -12.132 10.434) 16.001 7.100 ( -0.000 2.958 10.085) 10.510 7.443 ( -0.000 8.603 6.495) 10.780======================= Grid point 253 (65/104) =======================q-point: ( 0.36 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.910 ( -2.962 3.505 16.516) 17.142 2.012 ( -0.216 8.490 14.870) 17.124 3.414 ( -2.998 6.030 19.178) 20.326 5.053 ( -1.103 -1.176 -14.330) 14.420 5.397 ( 0.001 2.092 -4.645) 5.094 5.507 ( -1.589 5.491 -2.815) 6.372 6.839 ( -0.513 -10.394 11.131) 15.238 7.204 ( 6.524 2.889 8.902) 11.409 7.648 ( -4.949 7.022 6.785) 10.947======================= Grid point 254 (66/104) =======================q-point: ( 0.43 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.163 ( -3.580 3.471 12.609) 13.559 2.272 ( -0.081 8.050 12.657) 15.000 3.672 ( -3.262 2.492 10.656) 11.419 4.894 ( -2.725 -0.619 -14.810) 15.072 5.369 ( -0.922 1.629 -4.820) 5.171 5.568 ( -1.491 5.519 -1.064) 5.815 6.876 ( -1.448 -7.989 11.480) 14.061 7.231 ( 9.493 1.879 7.216) 12.072 7.853 ( -4.993 5.223 5.591) 9.136======================= Grid point 255 (67/104) =======================q-point: ( 0.50 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.350 ( -1.799 2.202 7.961) 8.453 2.484 ( 1.015 5.434 10.671) 12.018 3.806 ( -2.481 0.477 4.298) 4.986 4.765 ( -5.036 0.208 -14.250) 15.115 5.346 ( -2.397 0.817 -4.627) 5.275 5.637 ( -0.455 4.697 0.274) 4.727 6.943 ( -1.426 -6.259 10.374) 12.199 7.204 ( 10.750 1.089 6.130) 12.423 8.003 ( -3.174 3.146 3.453) 5.648======================= Grid point 256 (68/104) =======================q-point: ( 0.57 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.435 ( 1.262 0.059 3.732) 3.940 2.605 ( 3.733 0.966 7.930) 8.818 3.850 ( -0.841 -0.347 0.027) 0.910 4.698 ( -8.225 1.891 -12.030) 14.695 5.340 ( -4.091 0.182 -3.748) 5.551 5.685 ( 0.950 2.773 0.752) 3.026 6.969 ( 2.905 -4.634 4.904) 7.346 7.182 ( 7.880 0.364 8.922) 11.909 8.075 ( -0.745 0.783 0.935) 1.429======================= Grid point 257 (69/104) =======================q-point: (-0.36 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.407 ( 5.130 -2.600 0.340) 5.761 2.598 ( 7.068 -4.053 4.756) 9.434 3.821 ( 1.614 -0.920 -2.881) 3.428 4.727 ( -11.140 3.711 -8.226) 14.337 5.360 ( -5.482 -0.251 -2.405) 5.992 5.693 ( 2.119 0.261 0.587) 2.214 6.888 ( 7.971 -2.061 0.236) 8.237 7.230 ( 4.484 -1.080 10.895) 11.831 8.060 ( 1.844 -1.687 -1.560) 2.946======================= Grid point 258 (70/104) =======================q-point: (-0.29 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.267 ( 9.356 -5.217 -1.795) 10.862 2.465 ( 9.955 -8.137 2.087) 13.025 3.726 ( 5.121 -2.164 -3.916) 6.800 4.840 ( -12.400 4.407 -4.611) 13.944 5.402 ( -6.169 -0.915 -1.060) 6.326 5.659 ( 2.405 -1.793 0.116) 3.002 6.768 ( 9.359 0.432 -1.210) 9.447 7.280 ( 4.834 -2.211 9.782) 11.133 7.960 ( 4.276 -4.002 -3.551) 6.849======================= Grid point 259 (71/104) =======================q-point: (-0.21 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.037 ( 13.274 -7.187 -2.070) 15.236 2.239 ( 12.384 -10.486 0.527) 16.236 3.552 ( 10.733 -5.494 -3.029) 12.432 4.997 ( -12.128 4.138 -1.993) 12.968 5.450 ( -6.033 -2.060 -0.135) 6.376 5.609 ( 1.191 -2.583 -0.221) 2.853 6.665 ( 9.377 3.423 -1.144) 10.048 7.281 ( 6.353 -3.496 6.643) 9.834 7.796 ( 6.054 -5.823 -3.817) 9.226======================= Grid point 260 (72/104) =======================q-point: (-0.14 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.760 ( 16.494 -7.739 -0.000) 18.219 1.956 ( 14.684 -11.422 -0.000) 18.603 3.271 ( 18.067 -10.781 -0.000) 21.040 5.164 ( -10.664 3.666 0.000) 11.276 5.488 ( -5.560 -2.834 0.000) 6.241 5.575 ( -1.028 -2.774 -0.000) 2.958 6.611 ( 8.743 6.622 -0.000) 10.968 7.191 ( 8.036 -4.669 -0.000) 9.294 7.620 ( 6.526 -6.825 -0.000) 9.443======================= Grid point 267 (73/104) =======================q-point: ( 0.36 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.049 ( -0.000 1.708 15.020) 15.117 2.098 ( -0.000 5.555 14.155) 15.206 3.586 ( -0.000 1.722 19.896) 19.970 4.882 ( 0.000 -0.537 -15.604) 15.613 5.325 ( 0.000 1.123 -4.458) 4.597 5.387 ( -0.000 6.028 -3.556) 6.999 7.099 ( 0.000 -11.325 11.120) 15.872 7.324 ( -0.000 1.547 8.859) 8.993 7.610 ( -0.000 7.895 7.548) 10.923======================= Grid point 268 (74/104) =======================q-point: ( 0.43 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.244 ( -1.691 2.301 11.964) 12.300 2.326 ( -0.608 6.720 12.047) 13.808 3.781 ( -0.373 -1.023 12.435) 12.483 4.703 ( -0.889 -0.278 -14.938) 14.967 5.287 ( -0.964 0.785 -4.802) 4.960 5.446 ( -1.479 8.053 -2.345) 8.517 7.108 ( -0.424 -9.877 11.513) 15.175 7.391 ( 6.170 0.955 6.975) 9.361 7.802 ( -4.009 5.981 6.170) 9.482======================= Grid point 269 (75/104) =======================q-point: ( 0.50 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.403 ( -1.232 1.749 8.049) 8.328 2.542 ( -0.706 6.179 10.266) 12.003 3.868 ( 0.087 -2.531 6.504) 6.980 4.553 ( -2.426 0.205 -13.796) 14.009 5.257 ( -2.692 -0.000 -4.669) 5.389 5.541 ( -1.238 8.491 -1.206) 8.665 7.141 ( -0.794 -8.550 10.443) 13.520 7.380 ( 8.703 0.275 5.692) 10.403 7.965 ( -3.582 3.950 3.840) 6.571======================= Grid point 270 (76/104) =======================q-point: ( 0.57 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.493 ( 0.541 0.207 4.455) 4.492 2.705 ( 1.166 3.306 7.857) 8.603 3.883 ( 1.081 -2.749 2.520) 3.882 4.458 ( -5.313 1.826 -11.524) 12.821 5.246 ( -4.656 -0.550 -3.806) 6.038 5.633 ( -0.116 7.139 -0.479) 7.156 7.137 ( 2.745 -7.591 5.588) 9.818 7.360 ( 6.619 0.045 7.377) 9.912 8.059 ( -1.703 1.757 1.324) 2.782======================= Grid point 271 (77/104) =======================q-point: (-0.36 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.496 ( 3.364 -1.943 1.612) 4.206 2.758 ( 4.485 -1.472 4.864) 6.778 3.840 ( 2.674 -2.329 -0.703) 3.615 4.469 ( -9.261 4.342 -7.100) 12.451 5.266 ( -6.229 -0.576 -2.405) 6.702 5.690 ( 1.256 4.257 -0.083) 4.440 7.034 ( 7.490 -5.606 1.329) 9.450 7.396 ( 3.285 -0.590 8.021) 8.688 8.075 ( 0.680 -0.635 -0.766) 1.205======================= Grid point 272 (78/104) =======================q-point: (-0.29 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.408 ( 6.882 -4.229 -0.048) 8.078 2.680 ( 7.743 -6.289 1.948) 10.164 3.763 ( 4.039 -1.419 -1.586) 4.566 4.596 ( -11.759 5.529 -2.864) 13.306 5.319 ( -7.009 -0.446 -0.972) 7.090 5.698 ( 2.340 0.721 0.018) 2.449 6.888 ( 9.353 -3.236 -0.092) 9.897 7.433 ( 2.930 -0.945 5.372) 6.192 8.015 ( 3.191 -3.066 -1.658) 4.726======================= Grid point 273 (79/104) =======================q-point: (-0.21 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.244 ( 10.393 -6.179 -0.000) 12.092 2.492 ( 10.278 -9.290 -0.000) 13.854 3.675 ( 6.448 -2.098 -0.000) 6.781 4.786 ( -12.524 5.159 0.000) 13.545 5.389 ( -6.913 -0.834 0.000) 6.963 5.660 ( 2.462 -1.980 -0.000) 3.159 6.753 ( 9.846 -0.140 -0.000) 9.847 7.412 ( 4.176 -1.833 -0.000) 4.561 7.904 ( 5.225 -5.013 -0.000) 7.241======================= Grid point 282 (80/104) =======================q-point: ( 0.43 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.342 ( -0.000 1.352 10.115) 10.205 2.384 ( -0.000 4.809 10.356) 11.418 3.946 ( -0.000 -2.705 10.902) 11.233 4.540 ( 0.000 -0.542 -12.738) 12.750 5.221 ( 0.000 0.138 -4.259) 4.261 5.313 ( -0.000 7.562 -2.751) 8.047 7.345 ( -0.000 -9.292 9.605) 13.364 7.500 ( -0.000 0.043 6.142) 6.142 7.777 ( -0.000 6.240 6.541) 9.040======================= Grid point 283 (81/104) =======================q-point: ( 0.50 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.463 ( -0.726 1.193 6.957) 7.096 2.565 ( -1.083 6.248 8.281) 10.430 3.995 ( 0.924 -3.955 5.936) 7.192 4.398 ( -0.267 -1.186 -10.439) 10.510 5.180 ( -2.114 -0.743 -4.099) 4.672 5.400 ( -0.942 10.060 -1.647) 10.237 7.350 ( -0.080 -8.563 8.812) 12.287 7.522 ( 4.916 -0.739 4.227) 6.525 7.923 ( -2.629 4.568 4.108) 6.683======================= Grid point 284 (82/104) =======================q-point: ( 0.57 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.541 ( -0.207 0.273 3.894) 3.909 2.732 ( -0.776 5.778 5.831) 8.245 3.988 ( 1.881 -4.335 3.996) 6.188 4.281 ( -1.783 -0.307 -9.136) 9.313 5.163 ( -4.437 -1.447 -3.101) 5.603 5.516 ( -0.612 10.308 -0.887) 10.365 7.327 ( 2.656 -8.307 5.098) 10.102 7.499 ( 4.461 -0.906 4.437) 6.356 8.027 ( -2.049 2.766 1.583) 3.789======================= Grid point 285 (83/104) =======================q-point: (-0.36 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.561 ( 1.471 -1.137 1.434) 2.348 2.833 ( 1.427 2.653 2.913) 4.191 3.929 ( 4.208 -5.128 1.295) 6.759 4.260 ( -6.498 3.364 -4.840) 8.773 5.181 ( -6.213 -1.423 -1.532) 6.556 5.622 ( 0.298 8.421 -0.310) 8.432 7.212 ( 6.743 -7.514 1.346) 10.186 7.504 ( 2.052 -0.925 3.800) 4.417 8.071 ( -0.446 0.788 -0.015) 0.906======================= Grid point 287 (84/104) =======================q-point: (-0.29 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.514 ( 4.045 -2.734 -0.000) 4.883 2.817 ( 4.707 -2.247 -0.000) 5.216 3.829 ( 4.397 -3.281 -0.000) 5.486 4.385 ( -9.979 5.432 0.000) 11.362 5.237 ( -7.066 -0.862 0.000) 7.118 5.688 ( 1.441 4.808 0.000) 5.019 7.048 ( 8.583 -5.972 -0.000) 10.456 7.499 ( 1.812 -0.634 -0.000) 1.920 8.060 ( 1.479 -1.324 -0.000) 1.985======================= Grid point 298 (85/104) =======================q-point: ( 0.50 0.43 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.518 ( -0.000 0.567 5.055) 5.086 2.572 ( -0.000 5.008 5.653) 7.552 4.069 ( 0.000 -1.343 -0.424) 1.408 4.355 ( 0.000 -4.237 -2.264) 4.804 5.137 ( 0.000 -1.061 -2.778) 2.974 5.262 ( -0.000 8.893 -1.552) 9.027 7.528 ( 0.000 -6.672 5.848) 8.873 7.604 ( -0.000 -1.479 2.676) 3.058 7.901 ( -0.000 4.301 3.877) 5.791======================= Grid point 299 (86/104) =======================q-point: ( 0.57 0.43 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.570 ( -0.562 0.225 2.283) 2.362 2.699 ( -0.987 6.540 3.001) 7.263 4.054 ( -0.435 -0.257 -0.195) 0.542 4.256 ( 2.106 -6.451 -1.853) 7.035 5.110 ( -3.036 -1.942 -1.692) 3.981 5.373 ( -0.449 11.144 -0.626) 11.171 7.497 ( 2.070 -7.148 3.391) 8.178 7.586 ( 1.826 -2.030 1.320) 3.033 7.988 ( -1.425 3.439 1.403) 3.978======================= Grid point 300 (87/104) =======================q-point: (-0.36 -0.57 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.586 ( -0.026 -0.384 -0.000) 0.385 2.802 ( -0.622 5.864 0.000) 5.897 4.049 ( 2.248 -3.473 -0.000) 4.137 4.157 ( -1.277 -1.869 -0.000) 2.263 5.125 ( -5.226 -2.068 0.000) 5.620 5.505 ( -0.297 10.941 0.000) 10.945 7.382 ( 5.300 -7.773 -0.000) 9.408 7.558 ( 1.253 -1.658 -0.000) 2.078 8.044 ( -1.233 2.251 0.000) 2.566======================= Grid point 315 (88/104) =======================q-point: (-0.43 -0.50 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 399Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.577 ( -0.000 0.162 0.000) 0.162 2.639 ( -0.000 5.242 0.000) 5.242 4.038 ( -0.000 0.540 0.000) 0.540 4.351 ( 0.000 -6.756 0.000) 6.756 5.103 ( 0.000 -1.650 0.000) 1.650 5.244 ( -0.000 9.400 0.000) 9.400 7.604 ( 0.000 -5.045 0.000) 5.045 7.627 ( 0.000 -2.495 0.000) 2.495 7.948 ( -0.000 3.371 0.000) 3.371======================= Grid point 476 (89/104) =======================q-point: ( 0.43 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.119 ( -0.000 4.333 13.841) 14.503 2.273 ( -0.000 8.992 12.483) 15.385 3.630 ( -0.000 1.914 12.761) 12.904 4.860 ( 0.000 -1.621 -14.630) 14.720 5.357 ( 0.000 1.565 -5.745) 5.955 5.550 ( -0.000 6.895 -1.043) 6.973 6.857 ( -0.000 -8.450 11.777) 14.495 7.367 ( -0.000 2.010 6.812) 7.103 7.774 ( -0.000 6.250 6.463) 8.991======================= Grid point 477 (90/104) =======================q-point: ( 0.50 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.314 ( -0.932 3.674 10.104) 10.792 2.505 ( 0.575 8.192 10.525) 13.349 3.758 ( -1.281 -0.698 7.213) 7.359 4.681 ( -1.910 -1.968 -14.163) 14.426 5.304 ( -1.027 0.683 -6.453) 6.570 5.629 ( -0.170 6.420 0.528) 6.444 6.916 ( -0.652 -5.578 11.445) 12.749 7.413 ( 5.867 0.888 4.895) 7.692 7.925 ( -2.756 4.612 4.857) 7.243======================= Grid point 478 (91/104) =======================q-point: ( 0.57 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 1376Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.448 ( 0.085 2.051 6.001) 6.342 2.680 ( 2.446 5.113 8.441) 10.167 3.824 ( -1.225 -0.910 3.484) 3.804 4.540 ( -4.862 -1.651 -12.575) 13.583 5.255 ( -2.823 0.133 -6.158) 6.775 5.701 ( 0.396 3.880 1.145) 4.065 6.996 ( 0.184 -2.804 9.315) 9.729 7.387 ( 8.107 0.285 4.386) 9.222 8.039 ( -2.106 2.411 2.423) 4.014======================= Grid point 479 (92/104) =======================q-point: (-0.36 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 693Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.495 ( 2.504 0.000 2.504) 3.542 2.747 ( 5.514 0.000 5.514) 7.798 3.847 ( 0.637 0.000 0.637) 0.901 4.482 ( -9.097 0.000 -9.097) 12.866 5.236 ( -4.783 0.000 -4.783) 6.764 5.729 ( 0.988 0.000 0.988) 1.397 7.039 ( 4.334 0.000 4.334) 6.129 7.361 ( 6.621 0.000 6.621) 9.364 8.080 ( -0.076 0.000 -0.076) 0.108======================= Grid point 492 (93/104) =======================q-point: ( 0.50 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.386 ( -0.000 2.355 8.953) 9.258 2.534 ( -0.000 7.638 9.962) 12.553 3.869 ( -0.000 -3.508 7.924) 8.666 4.524 ( 0.000 -0.955 -13.491) 13.525 5.222 ( 0.000 -0.126 -5.765) 5.766 5.528 ( -0.000 9.784 -0.830) 9.819 7.130 ( -0.000 -8.398 11.157) 13.964 7.499 ( -0.000 -0.191 4.335) 4.339 7.909 ( -0.000 4.964 4.951) 7.011======================= Grid point 493 (94/104) =======================q-point: ( 0.57 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.495 ( -0.113 1.488 5.452) 5.653 2.724 ( 0.462 6.718 8.005) 10.461 3.897 ( 0.234 -3.770 4.988) 6.257 4.373 ( -1.809 -1.123 -11.730) 11.921 5.160 ( -2.141 -0.813 -5.598) 6.048 5.635 ( 0.129 8.787 0.011) 8.788 7.165 ( 0.316 -6.512 9.281) 11.342 7.504 ( 4.130 -0.696 2.877) 5.081 8.014 ( -1.565 3.164 2.786) 4.497======================= Grid point 494 (95/104) =======================q-point: ( 0.64 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.546 ( 1.084 0.093 2.547) 2.770 2.844 ( 2.764 2.986 5.287) 6.671 3.894 ( 1.766 -2.700 2.586) 4.134 4.289 ( -5.699 0.446 -8.472) 10.220 5.132 ( -4.666 -0.883 -4.106) 6.278 5.716 ( 0.826 5.406 0.312) 5.478 7.166 ( 3.570 -4.350 4.878) 7.447 7.484 ( 3.821 -0.368 3.696) 5.329 8.073 ( -0.651 1.020 0.588) 1.346======================= Grid point 495 (96/104) =======================q-point: (-0.29 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.530 ( 3.489 -1.460 0.655) 3.839 2.840 ( 5.940 -2.520 2.158) 6.804 3.854 ( 3.741 -0.649 0.087) 3.798 4.333 ( -10.215 2.546 -3.389) 11.060 5.154 ( -6.574 -0.515 -1.928) 6.870 5.742 ( 1.390 0.551 0.241) 1.514 7.096 ( 7.875 -1.309 1.007) 8.046 7.494 ( 2.240 0.057 3.659) 4.290 8.066 ( 1.282 -1.236 -0.673) 1.904======================= Grid point 496 (97/104) =======================q-point: (-0.21 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.448 ( 6.776 -2.839 -0.000) 7.347 2.710 ( 8.501 -6.708 -0.000) 10.829 3.807 ( 5.018 1.263 -0.000) 5.175 4.483 ( -12.763 2.870 0.000) 13.082 5.221 ( -7.191 -0.271 0.000) 7.196 5.705 ( 1.389 -4.040 -0.000) 4.272 6.996 ( 10.371 2.151 -0.000) 10.592 7.494 ( 2.743 0.113 -0.000) 2.746 8.006 ( 3.389 -3.319 -0.000) 4.743======================= Grid point 507 (98/104) =======================q-point: ( 0.57 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.536 ( 0.000 0.866 4.067) 4.159 2.724 ( -0.000 7.420 5.983) 9.532 4.006 ( 0.000 -4.076 4.001) 5.711 4.266 ( -0.000 -2.791 -8.162) 8.626 5.104 ( 0.000 -1.611 -3.982) 4.296 5.512 ( -0.000 11.374 -0.544) 11.387 7.352 ( 0.000 -7.823 7.438) 10.795 7.565 ( 0.000 -1.613 1.363) 2.112 7.997 ( -0.000 3.617 2.561) 4.432======================= Grid point 508 (99/104) =======================q-point: ( 0.64 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.575 ( 0.079 0.180 1.618) 1.629 2.858 ( 0.663 6.294 3.138) 7.064 4.001 ( 1.632 -4.374 4.039) 6.173 4.155 ( -2.212 -1.437 -6.718) 7.217 5.063 ( -3.048 -1.802 -2.347) 4.248 5.633 ( 0.380 9.902 -0.077) 9.910 7.321 ( 2.417 -7.009 3.675) 8.275 7.547 ( 1.254 -1.196 0.864) 1.936 8.055 ( -0.586 2.138 0.806) 2.359======================= Grid point 509 (100/104) =======================q-point: (-0.29 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.574 ( 1.283 -0.661 -0.000) 1.443 2.908 ( 3.036 2.295 -0.000) 3.806 3.931 ( 4.181 -3.995 -0.000) 5.782 4.180 ( -7.244 1.941 0.000) 7.500 5.081 ( -5.510 -1.306 0.000) 5.662 5.719 ( 1.017 5.950 0.000) 6.036 7.221 ( 5.754 -4.856 -0.000) 7.529 7.533 ( 1.014 -0.471 -0.000) 1.118 8.077 ( 0.144 0.425 0.000) 0.449======================= Grid point 522 (101/104) =======================q-point: (-0.36 -0.50 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 399Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.582 ( -0.000 0.225 0.000) 0.225 2.796 ( -0.000 7.564 0.000) 7.564 4.054 ( -0.000 0.804 0.000) 0.804 4.167 ( 0.000 -8.353 0.000) 8.353 5.054 ( 0.000 -2.250 0.000) 2.250 5.505 ( -0.000 11.882 0.000) 11.882 7.448 ( 0.000 -7.725 0.000) 7.725 7.574 ( 0.000 -1.879 0.000) 1.879 8.027 ( -0.000 3.014 0.000) 3.014======================= Grid point 713 (102/104) =======================q-point: ( 0.64 0.43 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.556 ( 0.000 0.850 2.748) 2.876 2.878 ( -0.000 4.781 5.553) 7.328 3.915 ( 0.000 -2.532 4.464) 5.132 4.221 ( -0.000 -1.548 -9.444) 9.570 5.074 ( 0.000 -0.669 -4.973) 5.018 5.726 ( -0.000 5.499 0.505) 5.522 7.205 ( 0.000 -3.651 6.972) 7.870 7.536 ( -0.000 -0.738 0.933) 1.190 8.061 ( -0.000 1.782 1.429) 2.284======================= Grid point 714 (103/104) =======================q-point: (-0.29 0.43 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 693Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.577 ( 0.857 0.000 0.857) 1.213 2.942 ( 2.458 0.000 2.458) 3.476 3.933 ( 2.665 -0.000 2.665) 3.769 4.147 ( -5.101 0.000 -5.101) 7.214 5.040 ( -2.784 0.000 -2.784) 3.937 5.763 ( 0.417 -0.000 0.417) 0.590 7.227 ( 3.032 0.000 3.032) 4.288 7.533 ( 0.949 0.000 0.949) 1.342 8.081 ( 0.168 0.000 0.168) 0.237======================= Grid point 729 (104/104) =======================q-point: (-0.29 -0.50 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.39e-05 Number of triplets: 399Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.586 ( -0.000 0.109 0.000) 0.109 2.946 ( -0.000 4.141 0.000) 4.141 4.006 ( 0.000 -4.345 0.000) 4.345 4.070 ( -0.000 0.416 -0.000) 0.416 5.012 ( 0.000 -1.080 0.000) 1.080 5.731 ( -0.000 6.005 0.000) 6.005 7.292 ( 0.000 -4.359 0.000) 4.359 7.544 ( 0.000 -0.625 0.000) 0.625 8.077 ( -0.000 1.144 0.000) 1.144=================== 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 3/24696 10.0 2664.759 2664.759 2664.759 0.000 -0.000 -0.000 3/24696 20.0 1763.607 1763.607 1763.607 0.000 -0.000 -0.000 3/24696 30.0 872.601 872.601 872.601 0.000 -0.000 -0.000 3/24696 40.0 435.804 435.804 435.804 0.000 -0.000 -0.000 3/24696 50.0 248.787 248.787 248.787 0.000 -0.000 -0.000 3/24696 60.0 161.772 161.772 161.772 0.000 -0.000 -0.000 3/24696 70.0 116.297 116.297 116.297 0.000 -0.000 -0.000 3/24696 80.0 89.767 89.767 89.767 0.000 -0.000 -0.000 3/24696 90.0 72.849 72.849 72.849 0.000 -0.000 -0.000 3/24696 100.0 61.288 61.288 61.288 0.000 -0.000 -0.000 3/24696 110.0 52.950 52.950 52.950 0.000 -0.000 -0.000 3/24696 120.0 46.676 46.676 46.676 0.000 -0.000 -0.000 3/24696 130.0 41.791 41.791 41.791 0.000 -0.000 -0.000 3/24696 140.0 37.881 37.881 37.881 0.000 -0.000 -0.000 3/24696 150.0 34.678 34.678 34.678 0.000 -0.000 -0.000 3/24696 160.0 32.006 32.006 32.006 0.000 -0.000 -0.000 3/24696 170.0 29.740 29.740 29.740 0.000 -0.000 -0.000 3/24696 180.0 27.793 27.793 27.793 0.000 -0.000 -0.000 3/24696 190.0 26.100 26.100 26.100 0.000 -0.000 -0.000 3/24696 200.0 24.613 24.613 24.613 0.000 -0.000 -0.000 3/24696 210.0 23.296 23.296 23.296 0.000 -0.000 -0.000 3/24696 220.0 22.120 22.120 22.120 0.000 -0.000 -0.000 3/24696 230.0 21.064 21.064 21.064 0.000 -0.000 -0.000 3/24696 240.0 20.109 20.109 20.109 0.000 -0.000 -0.000 3/24696 250.0 19.241 19.241 19.241 0.000 -0.000 -0.000 3/24696 260.0 18.448 18.448 18.448 0.000 -0.000 -0.000 3/24696 270.0 17.721 17.721 17.721 0.000 -0.000 -0.000 3/24696 280.0 17.051 17.051 17.051 0.000 -0.000 -0.000 3/24696 290.0 16.432 16.432 16.432 0.000 -0.000 -0.000 3/24696 300.0 15.858 15.858 15.858 0.000 -0.000 -0.000 3/24696 310.0 15.325 15.325 15.325 0.000 -0.000 -0.000 3/24696 320.0 14.827 14.827 14.827 0.000 -0.000 -0.000 3/24696 330.0 14.362 14.362 14.362 0.000 -0.000 -0.000 3/24696 340.0 13.925 13.925 13.925 0.000 -0.000 -0.000 3/24696 350.0 13.516 13.516 13.516 0.000 -0.000 -0.000 3/24696 360.0 13.130 13.130 13.130 0.000 -0.000 -0.000 3/24696 370.0 12.767 12.767 12.767 0.000 -0.000 -0.000 3/24696 380.0 12.424 12.424 12.424 0.000 -0.000 -0.000 3/24696 390.0 12.099 12.099 12.099 0.000 -0.000 -0.000 3/24696 400.0 11.791 11.791 11.791 0.000 -0.000 -0.000 3/24696 410.0 11.498 11.498 11.498 0.000 -0.000 -0.000 3/24696 420.0 11.220 11.220 11.220 0.000 -0.000 -0.000 3/24696 430.0 10.956 10.956 10.956 0.000 -0.000 -0.000 3/24696 440.0 10.704 10.704 10.704 0.000 -0.000 -0.000 3/24696 450.0 10.464 10.464 10.464 0.000 -0.000 -0.000 3/24696 460.0 10.234 10.234 10.234 0.000 -0.000 -0.000 3/24696 470.0 10.014 10.014 10.014 0.000 -0.000 -0.000 3/24696 480.0 9.804 9.804 9.804 0.000 -0.000 -0.000 3/24696 490.0 9.603 9.603 9.603 0.000 -0.000 -0.000 3/24696 500.0 9.409 9.409 9.409 0.000 -0.000 -0.000 3/24696 510.0 9.224 9.224 9.224 0.000 -0.000 -0.000 3/24696 520.0 9.046 9.046 9.046 0.000 -0.000 -0.000 3/24696 530.0 8.874 8.874 8.874 0.000 -0.000 -0.000 3/24696 540.0 8.709 8.709 8.709 0.000 -0.000 -0.000 3/24696 550.0 8.551 8.551 8.551 0.000 -0.000 -0.000 3/24696 560.0 8.398 8.398 8.398 0.000 -0.000 -0.000 3/24696 570.0 8.250 8.250 8.250 0.000 -0.000 -0.000 3/24696 580.0 8.108 8.108 8.108 0.000 -0.000 -0.000 3/24696 590.0 7.970 7.970 7.970 0.000 -0.000 -0.000 3/24696 600.0 7.837 7.837 7.837 0.000 -0.000 -0.000 3/24696 610.0 7.709 7.709 7.709 0.000 -0.000 -0.000 3/24696 620.0 7.585 7.585 7.585 0.000 -0.000 -0.000 3/24696 630.0 7.464 7.464 7.464 0.000 -0.000 -0.000 3/24696 640.0 7.348 7.348 7.348 0.000 -0.000 -0.000 3/24696 650.0 7.235 7.235 7.235 0.000 -0.000 -0.000 3/24696 660.0 7.125 7.125 7.125 0.000 -0.000 -0.000 3/24696 670.0 7.019 7.019 7.019 0.000 -0.000 -0.000 3/24696 680.0 6.916 6.916 6.916 0.000 -0.000 -0.000 3/24696 690.0 6.816 6.816 6.816 0.000 -0.000 -0.000 3/24696 700.0 6.719 6.719 6.719 0.000 -0.000 -0.000 3/24696 710.0 6.625 6.625 6.625 0.000 -0.000 -0.000 3/24696 720.0 6.533 6.533 6.533 0.000 -0.000 -0.000 3/24696 730.0 6.444 6.444 6.444 0.000 -0.000 -0.000 3/24696 740.0 6.357 6.357 6.357 0.000 -0.000 -0.000 3/24696 750.0 6.273 6.273 6.273 0.000 -0.000 -0.000 3/24696 760.0 6.191 6.191 6.191 0.000 -0.000 -0.000 3/24696 770.0 6.110 6.110 6.110 0.000 -0.000 -0.000 3/24696 780.0 6.032 6.032 6.032 0.000 -0.000 -0.000 3/24696 790.0 5.956 5.956 5.956 0.000 -0.000 -0.000 3/24696 800.0 5.882 5.882 5.882 0.000 -0.000 -0.000 3/24696 810.0 5.810 5.810 5.810 0.000 -0.000 -0.000 3/24696 820.0 5.739 5.739 5.739 0.000 -0.000 -0.000 3/24696 830.0 5.671 5.671 5.671 0.000 -0.000 -0.000 3/24696 840.0 5.603 5.603 5.603 0.000 -0.000 -0.000 3/24696 850.0 5.538 5.538 5.538 0.000 -0.000 -0.000 3/24696 860.0 5.474 5.474 5.474 0.000 -0.000 -0.000 3/24696 870.0 5.411 5.411 5.411 0.000 -0.000 -0.000 3/24696 880.0 5.350 5.350 5.350 0.000 -0.000 -0.000 3/24696 890.0 5.290 5.290 5.290 0.000 -0.000 -0.000 3/24696 900.0 5.232 5.232 5.232 0.000 -0.000 -0.000 3/24696 910.0 5.174 5.174 5.174 0.000 -0.000 -0.000 3/24696 920.0 5.118 5.118 5.118 0.000 -0.000 -0.000 3/24696 930.0 5.064 5.064 5.064 0.000 -0.000 -0.000 3/24696 940.0 5.010 5.010 5.010 0.000 -0.000 -0.000 3/24696 950.0 4.958 4.958 4.958 0.000 -0.000 -0.000 3/24696 960.0 4.906 4.906 4.906 0.000 -0.000 -0.000 3/24696 970.0 4.856 4.856 4.856 0.000 -0.000 -0.000 3/24696 980.0 4.807 4.807 4.807 0.000 -0.000 -0.000 3/24696 990.0 4.758 4.758 4.758 0.000 -0.000 -0.000 3/24696 1000.0 4.711 4.711 4.711 0.000 -0.000 -0.000 3/24696Thermal conductivity related properties were written into "kappa-m141414.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 08:47:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|