# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/e3129b74-f75b-457b-b11d-a1f4eae98234/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 ScSbPt / F-43m (216) / materials id 7173](https://mdr.nims.go.jp/datasets/c250b833-43cc-4571-b62a-68b4ee640cdf) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 22:16:04]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: F-43m (216)Number of symmetry operations in supercell: 768------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.153106424999999 3.153106424999999 b 3.153106424999999 0.000000000000000 3.153106424999999 c 3.153106424999999 3.153106424999999 0.000000000000000Atomic positions (fractional): *1 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 *2 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 *3 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.306212849999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.306212849999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.306212849999999Atomic positions (fractional): *1 Sc 0.50000000000000 0.00000000000000 0.00000000000000 44.956 > 1 2 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 > 1 3 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 1 4 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 > 1 *5 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 2 6 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 2 7 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 2 8 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 2 *9 Pt 0.25000000000000 0.75000000000000 0.75000000000000 195.084 > 3 10 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084 > 3 11 Pt 0.75000000000000 0.75000000000000 0.25000000000000 195.084 > 3 12 Pt 0.75000000000000 0.25000000000000 0.75000000000000 195.084 > 3-------------------------------- super cell --------------------------------Lattice vectors: a 12.612425699999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.612425699999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.612425699999998Atomic positions (fractional): *1 Sc 0.25000000000000 0.00000000000000 0.00000000000000 44.956 > 1 2 Sc 0.75000000000000 0.00000000000000 0.00000000000000 44.956 > 1 3 Sc 0.25000000000000 0.50000000000000 0.00000000000000 44.956 > 1 4 Sc 0.75000000000000 0.50000000000000 0.00000000000000 44.956 > 1 5 Sc 0.25000000000000 0.00000000000000 0.50000000000000 44.956 > 1 6 Sc 0.75000000000000 0.00000000000000 0.50000000000000 44.956 > 1 7 Sc 0.25000000000000 0.50000000000000 0.50000000000000 44.956 > 1 8 Sc 0.75000000000000 0.50000000000000 0.50000000000000 44.956 > 1 9 Sc 0.25000000000000 0.25000000000000 0.25000000000000 44.956 > 1 10 Sc 0.75000000000000 0.25000000000000 0.25000000000000 44.956 > 1 11 Sc 0.25000000000000 0.75000000000000 0.25000000000000 44.956 > 1 12 Sc 0.75000000000000 0.75000000000000 0.25000000000000 44.956 > 1 13 Sc 0.25000000000000 0.25000000000000 0.75000000000000 44.956 > 1 14 Sc 0.75000000000000 0.25000000000000 0.75000000000000 44.956 > 1 15 Sc 0.25000000000000 0.75000000000000 0.75000000000000 44.956 > 1 16 Sc 0.75000000000000 0.75000000000000 0.75000000000000 44.956 > 1 17 Sc 0.00000000000000 0.00000000000000 0.25000000000000 44.956 > 1 18 Sc 0.50000000000000 0.00000000000000 0.25000000000000 44.956 > 1 19 Sc 0.00000000000000 0.50000000000000 0.25000000000000 44.956 > 1 20 Sc 0.50000000000000 0.50000000000000 0.25000000000000 44.956 > 1 21 Sc 0.00000000000000 0.00000000000000 0.75000000000000 44.956 > 1 22 Sc 0.50000000000000 0.00000000000000 0.75000000000000 44.956 > 1 23 Sc 0.00000000000000 0.50000000000000 0.75000000000000 44.956 > 1 24 Sc 0.50000000000000 0.50000000000000 0.75000000000000 44.956 > 1 25 Sc 0.00000000000000 0.25000000000000 0.00000000000000 44.956 > 1 26 Sc 0.50000000000000 0.25000000000000 0.00000000000000 44.956 > 1 27 Sc 0.00000000000000 0.75000000000000 0.00000000000000 44.956 > 1 28 Sc 0.50000000000000 0.75000000000000 0.00000000000000 44.956 > 1 29 Sc 0.00000000000000 0.25000000000000 0.50000000000000 44.956 > 1 30 Sc 0.50000000000000 0.25000000000000 0.50000000000000 44.956 > 1 31 Sc 0.00000000000000 0.75000000000000 0.50000000000000 44.956 > 1 32 Sc 0.50000000000000 0.75000000000000 0.50000000000000 44.956 > 1 *33 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 2 34 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 2 35 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 2 36 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 2 37 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 2 38 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 2 39 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 2 40 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 2 41 Sb 0.00000000000000 0.25000000000000 0.25000000000000 121.760 > 2 42 Sb 0.50000000000000 0.25000000000000 0.25000000000000 121.760 > 2 43 Sb 0.00000000000000 0.75000000000000 0.25000000000000 121.760 > 2 44 Sb 0.50000000000000 0.75000000000000 0.25000000000000 121.760 > 2 45 Sb 0.00000000000000 0.25000000000000 0.75000000000000 121.760 > 2 46 Sb 0.50000000000000 0.25000000000000 0.75000000000000 121.760 > 2 47 Sb 0.00000000000000 0.75000000000000 0.75000000000000 121.760 > 2 48 Sb 0.50000000000000 0.75000000000000 0.75000000000000 121.760 > 2 49 Sb 0.25000000000000 0.00000000000000 0.25000000000000 121.760 > 2 50 Sb 0.75000000000000 0.00000000000000 0.25000000000000 121.760 > 2 51 Sb 0.25000000000000 0.50000000000000 0.25000000000000 121.760 > 2 52 Sb 0.75000000000000 0.50000000000000 0.25000000000000 121.760 > 2 53 Sb 0.25000000000000 0.00000000000000 0.75000000000000 121.760 > 2 54 Sb 0.75000000000000 0.00000000000000 0.75000000000000 121.760 > 2 55 Sb 0.25000000000000 0.50000000000000 0.75000000000000 121.760 > 2 56 Sb 0.75000000000000 0.50000000000000 0.75000000000000 121.760 > 2 57 Sb 0.25000000000000 0.25000000000000 0.00000000000000 121.760 > 2 58 Sb 0.75000000000000 0.25000000000000 0.00000000000000 121.760 > 2 59 Sb 0.25000000000000 0.75000000000000 0.00000000000000 121.760 > 2 60 Sb 0.75000000000000 0.75000000000000 0.00000000000000 121.760 > 2 61 Sb 0.25000000000000 0.25000000000000 0.50000000000000 121.760 > 2 62 Sb 0.75000000000000 0.25000000000000 0.50000000000000 121.760 > 2 63 Sb 0.25000000000000 0.75000000000000 0.50000000000000 121.760 > 2 64 Sb 0.75000000000000 0.75000000000000 0.50000000000000 121.760 > 2 *65 Pt 0.12500000000000 0.37500000000000 0.37500000000000 195.084 > 3 66 Pt 0.62500000000000 0.37500000000000 0.37500000000000 195.084 > 3 67 Pt 0.12500000000000 0.87500000000000 0.37500000000000 195.084 > 3 68 Pt 0.62500000000000 0.87500000000000 0.37500000000000 195.084 > 3 69 Pt 0.12500000000000 0.37500000000000 0.87500000000000 195.084 > 3 70 Pt 0.62500000000000 0.37500000000000 0.87500000000000 195.084 > 3 71 Pt 0.12500000000000 0.87500000000000 0.87500000000000 195.084 > 3 72 Pt 0.62500000000000 0.87500000000000 0.87500000000000 195.084 > 3 73 Pt 0.12500000000000 0.12500000000000 0.12500000000000 195.084 > 3 74 Pt 0.62500000000000 0.12500000000000 0.12500000000000 195.084 > 3 75 Pt 0.12500000000000 0.62500000000000 0.12500000000000 195.084 > 3 76 Pt 0.62500000000000 0.62500000000000 0.12500000000000 195.084 > 3 77 Pt 0.12500000000000 0.12500000000000 0.62500000000000 195.084 > 3 78 Pt 0.62500000000000 0.12500000000000 0.62500000000000 195.084 > 3 79 Pt 0.12500000000000 0.62500000000000 0.62500000000000 195.084 > 3 80 Pt 0.62500000000000 0.62500000000000 0.62500000000000 195.084 > 3 81 Pt 0.37500000000000 0.37500000000000 0.12500000000000 195.084 > 3 82 Pt 0.87500000000000 0.37500000000000 0.12500000000000 195.084 > 3 83 Pt 0.37500000000000 0.87500000000000 0.12500000000000 195.084 > 3 84 Pt 0.87500000000000 0.87500000000000 0.12500000000000 195.084 > 3 85 Pt 0.37500000000000 0.37500000000000 0.62500000000000 195.084 > 3 86 Pt 0.87500000000000 0.37500000000000 0.62500000000000 195.084 > 3 87 Pt 0.37500000000000 0.87500000000000 0.62500000000000 195.084 > 3 88 Pt 0.87500000000000 0.87500000000000 0.62500000000000 195.084 > 3 89 Pt 0.37500000000000 0.12500000000000 0.37500000000000 195.084 > 3 90 Pt 0.87500000000000 0.12500000000000 0.37500000000000 195.084 > 3 91 Pt 0.37500000000000 0.62500000000000 0.37500000000000 195.084 > 3 92 Pt 0.87500000000000 0.62500000000000 0.37500000000000 195.084 > 3 93 Pt 0.37500000000000 0.12500000000000 0.87500000000000 195.084 > 3 94 Pt 0.87500000000000 0.12500000000000 0.87500000000000 195.084 > 3 95 Pt 0.37500000000000 0.62500000000000 0.87500000000000 195.084 > 3 96 Pt 0.87500000000000 0.62500000000000 0.87500000000000 195.084 > 3----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 17.7842795 0.0000000 0.0000000 0.0000000 17.7842795 0.0000000 0.0000000 0.0000000 17.7842795-------------------------- Born effective charges -------------------------- 1 Sc 1.6941214 0.0000000 0.0000000 0.0000000 1.6941214 0.0000000 0.0000000 0.0000000 1.6941214 2 Sb 1.1323938 0.0000000 0.0000000 0.0000000 1.1323938 0.0000000 0.0000000 0.0000000 1.1323938 3 Pt -2.8265152 0.0000000 0.0000000 0.0000000 -2.8265152 0.0000000 0.0000000 0.0000000 -2.8265152----------------------------------------------------------------------------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: 0.025Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.029--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 288/288Permutation basis: 1710/1710Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 85Number of blocks in projector: 85Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 51Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 34Use standard eigh solver.Tree of FC basis block matrices:- (85, 82), data: False|-- (34, 34), data: True|-- (51, 48), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 22:16:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 22:16:08]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 2]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: F-43m (216)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.153106424999999 3.153106424999999 b 3.153106424999999 0.000000000000000 3.153106424999999 c 3.153106424999999 3.153106424999999 0.000000000000000Atomic positions (fractional): 1 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 2 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 3 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084-------------------------------- supercell ---------------------------------Lattice vectors: a 12.612425699999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.612425699999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.612425699999998Atomic positions (fractional): 1 Sc 0.25000000000000 0.00000000000000 0.00000000000000 44.956 > 1 2 Sc 0.75000000000000 0.00000000000000 0.00000000000000 44.956 > 1 3 Sc 0.25000000000000 0.50000000000000 0.00000000000000 44.956 > 1 4 Sc 0.75000000000000 0.50000000000000 0.00000000000000 44.956 > 1 5 Sc 0.25000000000000 0.00000000000000 0.50000000000000 44.956 > 1 6 Sc 0.75000000000000 0.00000000000000 0.50000000000000 44.956 > 1 7 Sc 0.25000000000000 0.50000000000000 0.50000000000000 44.956 > 1 8 Sc 0.75000000000000 0.50000000000000 0.50000000000000 44.956 > 1 9 Sc 0.25000000000000 0.25000000000000 0.25000000000000 44.956 > 1 10 Sc 0.75000000000000 0.25000000000000 0.25000000000000 44.956 > 1 11 Sc 0.25000000000000 0.75000000000000 0.25000000000000 44.956 > 1 12 Sc 0.75000000000000 0.75000000000000 0.25000000000000 44.956 > 1 13 Sc 0.25000000000000 0.25000000000000 0.75000000000000 44.956 > 1 14 Sc 0.75000000000000 0.25000000000000 0.75000000000000 44.956 > 1 15 Sc 0.25000000000000 0.75000000000000 0.75000000000000 44.956 > 1 16 Sc 0.75000000000000 0.75000000000000 0.75000000000000 44.956 > 1 17 Sc 0.00000000000000 0.00000000000000 0.25000000000000 44.956 > 1 18 Sc 0.50000000000000 0.00000000000000 0.25000000000000 44.956 > 1 19 Sc 0.00000000000000 0.50000000000000 0.25000000000000 44.956 > 1 20 Sc 0.50000000000000 0.50000000000000 0.25000000000000 44.956 > 1 21 Sc 0.00000000000000 0.00000000000000 0.75000000000000 44.956 > 1 22 Sc 0.50000000000000 0.00000000000000 0.75000000000000 44.956 > 1 23 Sc 0.00000000000000 0.50000000000000 0.75000000000000 44.956 > 1 24 Sc 0.50000000000000 0.50000000000000 0.75000000000000 44.956 > 1 25 Sc 0.00000000000000 0.25000000000000 0.00000000000000 44.956 > 1 26 Sc 0.50000000000000 0.25000000000000 0.00000000000000 44.956 > 1 27 Sc 0.00000000000000 0.75000000000000 0.00000000000000 44.956 > 1 28 Sc 0.50000000000000 0.75000000000000 0.00000000000000 44.956 > 1 29 Sc 0.00000000000000 0.25000000000000 0.50000000000000 44.956 > 1 30 Sc 0.50000000000000 0.25000000000000 0.50000000000000 44.956 > 1 31 Sc 0.00000000000000 0.75000000000000 0.50000000000000 44.956 > 1 32 Sc 0.50000000000000 0.75000000000000 0.50000000000000 44.956 > 1 33 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 33 34 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 33 35 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 33 36 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 33 37 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 33 38 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 33 39 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 33 40 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 33 41 Sb 0.00000000000000 0.25000000000000 0.25000000000000 121.760 > 33 42 Sb 0.50000000000000 0.25000000000000 0.25000000000000 121.760 > 33 43 Sb 0.00000000000000 0.75000000000000 0.25000000000000 121.760 > 33 44 Sb 0.50000000000000 0.75000000000000 0.25000000000000 121.760 > 33 45 Sb 0.00000000000000 0.25000000000000 0.75000000000000 121.760 > 33 46 Sb 0.50000000000000 0.25000000000000 0.75000000000000 121.760 > 33 47 Sb 0.00000000000000 0.75000000000000 0.75000000000000 121.760 > 33 48 Sb 0.50000000000000 0.75000000000000 0.75000000000000 121.760 > 33 49 Sb 0.25000000000000 0.00000000000000 0.25000000000000 121.760 > 33 50 Sb 0.75000000000000 0.00000000000000 0.25000000000000 121.760 > 33 51 Sb 0.25000000000000 0.50000000000000 0.25000000000000 121.760 > 33 52 Sb 0.75000000000000 0.50000000000000 0.25000000000000 121.760 > 33 53 Sb 0.25000000000000 0.00000000000000 0.75000000000000 121.760 > 33 54 Sb 0.75000000000000 0.00000000000000 0.75000000000000 121.760 > 33 55 Sb 0.25000000000000 0.50000000000000 0.75000000000000 121.760 > 33 56 Sb 0.75000000000000 0.50000000000000 0.75000000000000 121.760 > 33 57 Sb 0.25000000000000 0.25000000000000 0.00000000000000 121.760 > 33 58 Sb 0.75000000000000 0.25000000000000 0.00000000000000 121.760 > 33 59 Sb 0.25000000000000 0.75000000000000 0.00000000000000 121.760 > 33 60 Sb 0.75000000000000 0.75000000000000 0.00000000000000 121.760 > 33 61 Sb 0.25000000000000 0.25000000000000 0.50000000000000 121.760 > 33 62 Sb 0.75000000000000 0.25000000000000 0.50000000000000 121.760 > 33 63 Sb 0.25000000000000 0.75000000000000 0.50000000000000 121.760 > 33 64 Sb 0.75000000000000 0.75000000000000 0.50000000000000 121.760 > 33 65 Pt 0.12500000000000 0.37500000000000 0.37500000000000 195.084 > 65 66 Pt 0.62500000000000 0.37500000000000 0.37500000000000 195.084 > 65 67 Pt 0.12500000000000 0.87500000000000 0.37500000000000 195.084 > 65 68 Pt 0.62500000000000 0.87500000000000 0.37500000000000 195.084 > 65 69 Pt 0.12500000000000 0.37500000000000 0.87500000000000 195.084 > 65 70 Pt 0.62500000000000 0.37500000000000 0.87500000000000 195.084 > 65 71 Pt 0.12500000000000 0.87500000000000 0.87500000000000 195.084 > 65 72 Pt 0.62500000000000 0.87500000000000 0.87500000000000 195.084 > 65 73 Pt 0.12500000000000 0.12500000000000 0.12500000000000 195.084 > 65 74 Pt 0.62500000000000 0.12500000000000 0.12500000000000 195.084 > 65 75 Pt 0.12500000000000 0.62500000000000 0.12500000000000 195.084 > 65 76 Pt 0.62500000000000 0.62500000000000 0.12500000000000 195.084 > 65 77 Pt 0.12500000000000 0.12500000000000 0.62500000000000 195.084 > 65 78 Pt 0.62500000000000 0.12500000000000 0.62500000000000 195.084 > 65 79 Pt 0.12500000000000 0.62500000000000 0.62500000000000 195.084 > 65 80 Pt 0.62500000000000 0.62500000000000 0.62500000000000 195.084 > 65 81 Pt 0.37500000000000 0.37500000000000 0.12500000000000 195.084 > 65 82 Pt 0.87500000000000 0.37500000000000 0.12500000000000 195.084 > 65 83 Pt 0.37500000000000 0.87500000000000 0.12500000000000 195.084 > 65 84 Pt 0.87500000000000 0.87500000000000 0.12500000000000 195.084 > 65 85 Pt 0.37500000000000 0.37500000000000 0.62500000000000 195.084 > 65 86 Pt 0.87500000000000 0.37500000000000 0.62500000000000 195.084 > 65 87 Pt 0.37500000000000 0.87500000000000 0.62500000000000 195.084 > 65 88 Pt 0.87500000000000 0.87500000000000 0.62500000000000 195.084 > 65 89 Pt 0.37500000000000 0.12500000000000 0.37500000000000 195.084 > 65 90 Pt 0.87500000000000 0.12500000000000 0.37500000000000 195.084 > 65 91 Pt 0.37500000000000 0.62500000000000 0.37500000000000 195.084 > 65 92 Pt 0.87500000000000 0.62500000000000 0.37500000000000 195.084 > 65 93 Pt 0.37500000000000 0.12500000000000 0.87500000000000 195.084 > 65 94 Pt 0.87500000000000 0.12500000000000 0.87500000000000 195.084 > 65 95 Pt 0.37500000000000 0.62500000000000 0.87500000000000 195.084 > 65 96 Pt 0.87500000000000 0.62500000000000 0.87500000000000 195.084 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 17.7842795 0.0000000 0.0000000 0.0000000 17.7842795 0.0000000 0.0000000 0.0000000 17.7842795-------------------------- Born effective charges -------------------------- 1 Sc 1.6941214 0.0000000 0.0000000 0.0000000 1.6941214 0.0000000 0.0000000 0.0000000 1.6941214 2 Sb 1.1323938 0.0000000 0.0000000 0.0000000 1.1323938 0.0000000 0.0000000 0.0000000 1.1323938 3 Pt -2.8265152 0.0000000 0.0000000 0.0000000 -2.8265152 0.0000000 0.0000000 0.0000000 -2.8265152----------------------------------------------------------------------------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: -0.00000002 (xzy) -0.00000002 (xzy) -0.00000002 (xyz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 22:16:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 22:16:10]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 2]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: F-43m (216)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.153106424999999 3.153106424999999 b 3.153106424999999 0.000000000000000 3.153106424999999 c 3.153106424999999 3.153106424999999 0.000000000000000Atomic positions (fractional): 1 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 2 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 3 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084-------------------------------- supercell ---------------------------------Lattice vectors: a 12.612425699999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.612425699999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.612425699999998Atomic positions (fractional): 1 Sc 0.25000000000000 0.00000000000000 0.00000000000000 44.956 > 1 2 Sc 0.75000000000000 0.00000000000000 0.00000000000000 44.956 > 1 3 Sc 0.25000000000000 0.50000000000000 0.00000000000000 44.956 > 1 4 Sc 0.75000000000000 0.50000000000000 0.00000000000000 44.956 > 1 5 Sc 0.25000000000000 0.00000000000000 0.50000000000000 44.956 > 1 6 Sc 0.75000000000000 0.00000000000000 0.50000000000000 44.956 > 1 7 Sc 0.25000000000000 0.50000000000000 0.50000000000000 44.956 > 1 8 Sc 0.75000000000000 0.50000000000000 0.50000000000000 44.956 > 1 9 Sc 0.25000000000000 0.25000000000000 0.25000000000000 44.956 > 1 10 Sc 0.75000000000000 0.25000000000000 0.25000000000000 44.956 > 1 11 Sc 0.25000000000000 0.75000000000000 0.25000000000000 44.956 > 1 12 Sc 0.75000000000000 0.75000000000000 0.25000000000000 44.956 > 1 13 Sc 0.25000000000000 0.25000000000000 0.75000000000000 44.956 > 1 14 Sc 0.75000000000000 0.25000000000000 0.75000000000000 44.956 > 1 15 Sc 0.25000000000000 0.75000000000000 0.75000000000000 44.956 > 1 16 Sc 0.75000000000000 0.75000000000000 0.75000000000000 44.956 > 1 17 Sc 0.00000000000000 0.00000000000000 0.25000000000000 44.956 > 1 18 Sc 0.50000000000000 0.00000000000000 0.25000000000000 44.956 > 1 19 Sc 0.00000000000000 0.50000000000000 0.25000000000000 44.956 > 1 20 Sc 0.50000000000000 0.50000000000000 0.25000000000000 44.956 > 1 21 Sc 0.00000000000000 0.00000000000000 0.75000000000000 44.956 > 1 22 Sc 0.50000000000000 0.00000000000000 0.75000000000000 44.956 > 1 23 Sc 0.00000000000000 0.50000000000000 0.75000000000000 44.956 > 1 24 Sc 0.50000000000000 0.50000000000000 0.75000000000000 44.956 > 1 25 Sc 0.00000000000000 0.25000000000000 0.00000000000000 44.956 > 1 26 Sc 0.50000000000000 0.25000000000000 0.00000000000000 44.956 > 1 27 Sc 0.00000000000000 0.75000000000000 0.00000000000000 44.956 > 1 28 Sc 0.50000000000000 0.75000000000000 0.00000000000000 44.956 > 1 29 Sc 0.00000000000000 0.25000000000000 0.50000000000000 44.956 > 1 30 Sc 0.50000000000000 0.25000000000000 0.50000000000000 44.956 > 1 31 Sc 0.00000000000000 0.75000000000000 0.50000000000000 44.956 > 1 32 Sc 0.50000000000000 0.75000000000000 0.50000000000000 44.956 > 1 33 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 33 34 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 33 35 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 33 36 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 33 37 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 33 38 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 33 39 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 33 40 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 33 41 Sb 0.00000000000000 0.25000000000000 0.25000000000000 121.760 > 33 42 Sb 0.50000000000000 0.25000000000000 0.25000000000000 121.760 > 33 43 Sb 0.00000000000000 0.75000000000000 0.25000000000000 121.760 > 33 44 Sb 0.50000000000000 0.75000000000000 0.25000000000000 121.760 > 33 45 Sb 0.00000000000000 0.25000000000000 0.75000000000000 121.760 > 33 46 Sb 0.50000000000000 0.25000000000000 0.75000000000000 121.760 > 33 47 Sb 0.00000000000000 0.75000000000000 0.75000000000000 121.760 > 33 48 Sb 0.50000000000000 0.75000000000000 0.75000000000000 121.760 > 33 49 Sb 0.25000000000000 0.00000000000000 0.25000000000000 121.760 > 33 50 Sb 0.75000000000000 0.00000000000000 0.25000000000000 121.760 > 33 51 Sb 0.25000000000000 0.50000000000000 0.25000000000000 121.760 > 33 52 Sb 0.75000000000000 0.50000000000000 0.25000000000000 121.760 > 33 53 Sb 0.25000000000000 0.00000000000000 0.75000000000000 121.760 > 33 54 Sb 0.75000000000000 0.00000000000000 0.75000000000000 121.760 > 33 55 Sb 0.25000000000000 0.50000000000000 0.75000000000000 121.760 > 33 56 Sb 0.75000000000000 0.50000000000000 0.75000000000000 121.760 > 33 57 Sb 0.25000000000000 0.25000000000000 0.00000000000000 121.760 > 33 58 Sb 0.75000000000000 0.25000000000000 0.00000000000000 121.760 > 33 59 Sb 0.25000000000000 0.75000000000000 0.00000000000000 121.760 > 33 60 Sb 0.75000000000000 0.75000000000000 0.00000000000000 121.760 > 33 61 Sb 0.25000000000000 0.25000000000000 0.50000000000000 121.760 > 33 62 Sb 0.75000000000000 0.25000000000000 0.50000000000000 121.760 > 33 63 Sb 0.25000000000000 0.75000000000000 0.50000000000000 121.760 > 33 64 Sb 0.75000000000000 0.75000000000000 0.50000000000000 121.760 > 33 65 Pt 0.12500000000000 0.37500000000000 0.37500000000000 195.084 > 65 66 Pt 0.62500000000000 0.37500000000000 0.37500000000000 195.084 > 65 67 Pt 0.12500000000000 0.87500000000000 0.37500000000000 195.084 > 65 68 Pt 0.62500000000000 0.87500000000000 0.37500000000000 195.084 > 65 69 Pt 0.12500000000000 0.37500000000000 0.87500000000000 195.084 > 65 70 Pt 0.62500000000000 0.37500000000000 0.87500000000000 195.084 > 65 71 Pt 0.12500000000000 0.87500000000000 0.87500000000000 195.084 > 65 72 Pt 0.62500000000000 0.87500000000000 0.87500000000000 195.084 > 65 73 Pt 0.12500000000000 0.12500000000000 0.12500000000000 195.084 > 65 74 Pt 0.62500000000000 0.12500000000000 0.12500000000000 195.084 > 65 75 Pt 0.12500000000000 0.62500000000000 0.12500000000000 195.084 > 65 76 Pt 0.62500000000000 0.62500000000000 0.12500000000000 195.084 > 65 77 Pt 0.12500000000000 0.12500000000000 0.62500000000000 195.084 > 65 78 Pt 0.62500000000000 0.12500000000000 0.62500000000000 195.084 > 65 79 Pt 0.12500000000000 0.62500000000000 0.62500000000000 195.084 > 65 80 Pt 0.62500000000000 0.62500000000000 0.62500000000000 195.084 > 65 81 Pt 0.37500000000000 0.37500000000000 0.12500000000000 195.084 > 65 82 Pt 0.87500000000000 0.37500000000000 0.12500000000000 195.084 > 65 83 Pt 0.37500000000000 0.87500000000000 0.12500000000000 195.084 > 65 84 Pt 0.87500000000000 0.87500000000000 0.12500000000000 195.084 > 65 85 Pt 0.37500000000000 0.37500000000000 0.62500000000000 195.084 > 65 86 Pt 0.87500000000000 0.37500000000000 0.62500000000000 195.084 > 65 87 Pt 0.37500000000000 0.87500000000000 0.62500000000000 195.084 > 65 88 Pt 0.87500000000000 0.87500000000000 0.62500000000000 195.084 > 65 89 Pt 0.37500000000000 0.12500000000000 0.37500000000000 195.084 > 65 90 Pt 0.87500000000000 0.12500000000000 0.37500000000000 195.084 > 65 91 Pt 0.37500000000000 0.62500000000000 0.37500000000000 195.084 > 65 92 Pt 0.87500000000000 0.62500000000000 0.37500000000000 195.084 > 65 93 Pt 0.37500000000000 0.12500000000000 0.87500000000000 195.084 > 65 94 Pt 0.87500000000000 0.12500000000000 0.87500000000000 195.084 > 65 95 Pt 0.37500000000000 0.62500000000000 0.87500000000000 195.084 > 65 96 Pt 0.87500000000000 0.62500000000000 0.87500000000000 195.084 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 17.7842795 0.0000000 0.0000000 0.0000000 17.7842795 0.0000000 0.0000000 0.0000000 17.7842795-------------------------- Born effective charges -------------------------- 1 Sc 1.6941214 0.0000000 0.0000000 0.0000000 1.6941214 0.0000000 0.0000000 0.0000000 1.6941214 2 Sb 1.1323938 0.0000000 0.0000000 0.0000000 1.1323938 0.0000000 0.0000000 0.0000000 1.1323938 3 Pt -2.8265152 0.0000000 0.0000000 0.0000000 -2.8265152 0.0000000 0.0000000 0.0000000 -2.8265152----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000002 (xzy) -0.00000002 (xzy) -0.00000002 (xyz)Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 14 14 14 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.05, Number of G-points: 307, Lambda: 0.46Running 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: 0.00e+00 6.61e-05 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 4.771 ( 0.000 -0.000 -0.000) 0.000 4.771 ( 0.000 -0.000 0.000) 0.000 4.771 ( -0.000 -0.000 0.000) 0.000 6.886 ( -0.000 0.000 0.000) 0.000 6.886 ( -0.000 0.000 0.000) 0.000 6.886 ( -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: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.469 ( -13.643 13.643 13.643) 23.631 0.469 ( -13.643 13.643 13.643) 23.631 0.927 ( -26.558 26.558 26.558) 46.000 4.776 ( -0.240 0.240 0.240) 0.415 4.776 ( -0.240 0.240 0.240) 0.415 4.946 ( 0.895 -0.895 -0.895) 1.550 6.881 ( 0.302 -0.302 -0.302) 0.523 6.881 ( 0.302 -0.302 -0.302) 0.523 7.125 ( -2.573 2.573 2.573) 4.457======================= Grid point 2 (3/104) =======================q-point: ( 0.14 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.921 ( -12.890 12.890 12.890) 22.326 0.921 ( -12.890 12.890 12.890) 22.326 1.781 ( -23.414 23.414 23.414) 40.554 4.786 ( -0.361 0.361 0.361) 0.626 4.786 ( -0.361 0.361 0.361) 0.626 4.905 ( 1.406 -1.406 -1.406) 2.436 6.866 ( 0.558 -0.558 -0.558) 0.966 6.866 ( 0.558 -0.558 -0.558) 0.966 7.250 ( -4.649 4.649 4.649) 8.052======================= Grid point 3 (4/104) =======================q-point: ( 0.21 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.338 ( -11.554 11.554 11.554) 20.012 1.338 ( -11.554 11.554 11.554) 20.012 2.496 ( -18.372 18.372 18.372) 31.822 4.798 ( -0.314 0.314 0.314) 0.544 4.798 ( -0.314 0.314 0.314) 0.544 4.859 ( 1.151 -1.151 -1.151) 1.993 6.844 ( 0.736 -0.736 -0.736) 1.274 6.844 ( 0.736 -0.736 -0.736) 1.274 7.431 ( -5.847 5.847 5.847) 10.127======================= Grid point 4 (5/104) =======================q-point: ( 0.29 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.699 ( -9.571 9.571 9.571) 16.577 1.699 ( -9.571 9.571 9.571) 16.577 3.015 ( -12.017 12.017 12.017) 20.814 4.806 ( -0.144 0.144 0.144) 0.249 4.806 ( -0.144 0.144 0.144) 0.249 4.838 ( -0.025 0.025 0.025) 0.044 6.817 ( 0.801 -0.801 -0.801) 1.387 6.817 ( 0.801 -0.801 -0.801) 1.387 7.635 ( -5.934 5.934 5.934) 10.277======================= Grid point 5 (6/104) =======================q-point: ( 0.36 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.981 ( -6.917 6.917 6.917) 11.981 1.981 ( -6.917 6.917 6.917) 11.981 3.316 ( -5.944 5.944 5.944) 10.295 4.808 ( 0.028 -0.028 -0.028) 0.049 4.808 ( 0.028 -0.028 -0.028) 0.049 4.862 ( -1.297 1.297 1.297) 2.246 6.791 ( 0.704 -0.704 -0.704) 1.220 6.791 ( 0.704 -0.704 -0.704) 1.220 7.821 ( -4.840 4.840 4.840) 8.384======================= Grid point 6 (7/104) =======================q-point: ( 0.43 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.162 ( -3.654 3.654 3.654) 6.329 2.162 ( -3.654 3.654 3.654) 6.329 3.444 ( -2.015 2.015 2.015) 3.491 4.806 ( 0.081 -0.081 -0.081) 0.140 4.806 ( 0.081 -0.081 -0.081) 0.140 4.911 ( -1.263 1.263 1.263) 2.187 6.772 ( 0.419 -0.419 -0.419) 0.726 6.772 ( 0.419 -0.419 -0.419) 0.726 7.952 ( -2.723 2.723 2.723) 4.716======================= Grid point 7 (8/104) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.225 ( -0.000 0.000 0.000) 0.000 2.225 ( -0.000 0.000 0.000) 0.000 3.475 ( -0.000 0.000 0.000) 0.000 4.804 ( -0.000 0.000 0.000) 0.000 4.804 ( -0.000 0.000 0.000) 0.000 4.934 ( -0.000 0.000 0.000) 0.000 6.764 ( -0.000 0.000 0.000) 0.000 6.764 ( -0.000 0.000 0.000) 0.000 7.999 ( -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: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.588 ( 0.000 -0.000 25.405) 25.405 0.588 ( 0.000 -0.000 25.405) 25.405 1.014 ( 0.000 -0.000 43.240) 43.240 4.756 ( -0.000 0.000 -1.306) 1.306 4.756 ( -0.000 0.000 -1.306) 1.306 4.965 ( 0.000 -0.000 0.081) 0.081 6.927 ( 0.000 -0.000 3.510) 3.510 6.927 ( 0.000 -0.000 3.510) 3.510 7.056 ( -0.000 0.000 -1.841) 1.841======================= Grid point 17 (10/104) =======================q-point: ( 0.14 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.911 ( -4.354 4.354 22.966) 23.777 0.938 ( -5.685 5.685 22.338) 23.741 1.670 ( -14.353 14.353 34.686) 40.189 4.746 ( -0.695 0.695 -1.892) 2.132 4.759 ( -1.536 1.536 -2.142) 3.050 4.943 ( 1.554 -1.554 -0.107) 2.200 6.875 ( 3.895 -3.895 0.986) 5.596 6.958 ( 1.455 -1.455 4.732) 5.161 7.162 ( -6.353 6.353 1.851) 9.174======================= Grid point 18 (11/104) =======================q-point: ( 0.21 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.283 ( -6.911 6.911 19.286) 21.621 1.319 ( -7.102 7.102 18.707) 21.233 2.354 ( -15.142 15.142 25.157) 33.037 4.744 ( -1.228 1.228 -2.391) 2.955 4.765 ( -1.470 1.470 -3.130) 3.757 4.906 ( 1.499 -1.499 0.113) 2.123 6.810 ( 2.048 -2.048 -0.453) 2.931 6.967 ( 2.765 -2.765 5.279) 6.569 7.347 ( -6.681 6.681 4.358) 10.405======================= Grid point 19 (12/104) =======================q-point: ( 0.29 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.643 ( -6.867 6.867 16.151) 18.846 1.670 ( -6.728 6.728 15.196) 17.929 2.896 ( -11.787 11.787 15.875) 23.019 4.747 ( -1.536 1.536 -2.701) 3.466 4.753 ( -1.298 1.298 -4.305) 4.680 4.888 ( 0.468 -0.468 0.865) 1.088 6.771 ( 0.993 -0.993 -0.249) 1.426 6.952 ( 3.719 -3.719 5.022) 7.272 7.554 ( -6.641 6.641 5.155) 10.714======================= Grid point 20 (13/104) =======================q-point: ( 0.36 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.949 ( -5.182 5.182 13.227) 15.121 1.959 ( -5.194 5.194 11.538) 13.678 3.241 ( -7.046 7.046 7.589) 12.526 4.731 ( -1.945 1.945 -5.971) 6.574 4.752 ( -1.657 1.657 -2.653) 3.540 4.905 ( -0.425 0.425 2.141) 2.224 6.759 ( 0.563 -0.563 1.178) 1.421 6.914 ( 4.119 -4.119 3.988) 7.059 7.753 ( -5.772 5.772 4.481) 9.311======================= Grid point 21 (14/104) =======================q-point: ( 0.43 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.159 ( -2.738 2.738 7.589) 8.519 2.169 ( -2.363 2.363 10.197) 10.731 3.405 ( -3.227 3.227 2.025) 4.993 4.706 ( -2.835 2.835 -8.049) 8.992 4.763 ( -1.653 1.653 -2.095) 3.139 4.948 ( -0.514 0.514 2.984) 3.071 6.772 ( 0.559 -0.559 3.336) 3.428 6.859 ( 3.811 -3.811 2.370) 5.888 7.906 ( -3.952 3.952 2.595) 6.162======================= Grid point 22 (15/104) =======================q-point: ( 0.50 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.249 ( 0.383 -0.383 3.419) 3.462 2.281 ( 1.208 -1.208 7.024) 7.229 3.457 ( -1.123 1.123 -0.747) 1.755 4.680 ( -3.662 3.662 -9.358) 10.695 4.781 ( -1.509 1.509 -1.055) 2.381 4.981 ( 0.536 -0.536 2.458) 2.572 6.799 ( 2.776 -2.776 0.483) 3.956 6.808 ( 0.859 -0.859 5.695) 5.823 7.982 ( -1.413 1.413 -0.051) 1.999======================= Grid point 23 (16/104) =======================q-point: (-0.43 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.218 ( 3.771 -3.771 -0.616) 5.369 2.271 ( 5.088 -5.088 3.949) 8.208 3.447 ( 0.500 -0.500 -2.528) 2.625 4.663 ( -4.278 4.278 -9.402) 11.181 4.806 ( -1.113 1.113 0.140) 1.580 4.974 ( 2.008 -2.008 1.367) 3.152 6.748 ( 1.207 -1.207 -1.301) 2.146 6.859 ( 1.412 -1.412 7.732) 7.985 7.966 ( 1.351 -1.351 -2.845) 3.427======================= Grid point 24 (17/104) =======================q-point: (-0.36 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.068 ( 7.017 -7.017 -4.018) 10.706 2.143 ( 8.800 -8.800 1.355) 12.519 3.363 ( 3.588 -3.588 -5.054) 7.161 4.662 ( -4.418 4.418 -8.228) 10.331 4.831 ( -0.423 0.423 1.038) 1.199 4.929 ( 2.673 -2.673 0.681) 3.841 6.718 ( -0.514 0.514 -2.612) 2.712 6.915 ( 2.150 -2.150 9.022) 9.521 7.861 ( 3.740 -3.740 -5.192) 7.411======================= Grid point 25 (18/104) =======================q-point: (-0.29 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.816 ( 9.875 -9.875 -6.365) 15.348 1.910 ( 12.027 -12.027 -0.412) 17.013 3.145 ( 9.354 -9.354 -8.568) 15.761 4.676 ( -4.038 4.038 -6.314) 8.514 4.845 ( 0.386 -0.386 1.375) 1.480 4.883 ( 1.802 -1.802 0.786) 2.667 6.713 ( -1.955 1.955 -3.154) 4.194 6.962 ( 2.915 -2.915 9.362) 10.229 7.689 ( 5.243 -5.243 -6.687) 9.985======================= Grid point 26 (19/104) =======================q-point: (-0.21 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.485 ( 12.280 -12.280 -7.259) 18.823 1.597 ( 14.666 -14.666 -1.160) 20.774 2.735 ( 16.826 -16.826 -11.215) 26.306 4.698 ( -3.197 3.197 -4.513) 6.388 4.844 ( 1.037 -1.037 1.184) 1.884 4.873 ( 0.127 -0.127 1.320) 1.332 6.734 ( -2.803 2.803 -2.804) 4.856 6.993 ( 3.499 -3.499 8.760) 10.061 7.485 ( 5.582 -5.582 -7.151) 10.651======================= Grid point 27 (20/104) =======================q-point: (-0.14 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.106 ( 14.268 -14.268 -5.927) 21.030 1.228 ( 16.672 -16.672 -0.907) 23.595 2.144 ( 24.112 -24.112 -10.109) 35.567 4.717 ( -2.182 2.182 -2.685) 4.091 4.827 ( 1.324 -1.324 0.659) 1.986 4.901 ( -0.993 0.993 1.288) 1.905 6.774 ( -2.944 2.944 -1.662) 4.484 7.000 ( 3.713 -3.713 6.818) 8.606 7.289 ( 4.764 -4.764 -6.082) 9.076======================= Grid point 28 (21/104) =======================q-point: (-0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 427Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.725 ( 15.640 -15.640 0.000) 22.119 0.829 ( 17.853 -17.853 0.000) 25.249 1.459 ( 29.735 -29.735 -0.000) 42.051 4.741 ( -1.361 1.361 0.000) 1.925 4.801 ( 1.189 -1.189 0.000) 1.682 4.935 ( -1.087 1.087 -0.000) 1.537 6.827 ( -2.421 2.421 0.000) 3.423 6.965 ( 3.218 -3.218 0.000) 4.551 7.156 ( 3.259 -3.259 -0.000) 4.609======================= Grid point 31 (22/104) =======================q-point: ( 0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.141 ( 0.000 -0.000 23.280) 23.280 1.141 ( 0.000 -0.000 23.280) 23.280 1.927 ( 0.000 -0.000 36.729) 36.729 4.713 ( -0.000 0.000 -2.443) 2.443 4.713 ( -0.000 0.000 -2.443) 2.443 4.946 ( -0.000 0.000 -2.388) 2.388 7.023 ( -0.000 0.000 -0.376) 0.376 7.034 ( 0.000 -0.000 5.620) 5.620 7.034 ( 0.000 -0.000 5.620) 5.620======================= Grid point 32 (23/104) =======================q-point: ( 0.21 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.423 ( -2.386 2.386 21.735) 21.995 1.433 ( -3.073 3.073 20.978) 21.424 2.406 ( -7.393 7.393 29.278) 31.089 4.691 ( -0.719 0.719 -2.954) 3.124 4.696 ( -1.056 1.056 -3.370) 3.686 4.902 ( 0.231 -0.231 -4.148) 4.161 6.917 ( 5.412 -5.412 3.200) 8.296 7.082 ( 1.626 -1.626 5.855) 6.290 7.235 ( -7.251 7.251 4.547) 11.217======================= Grid point 33 (24/104) =======================q-point: ( 0.29 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.732 ( -3.896 3.896 19.580) 20.340 1.736 ( -4.063 4.063 17.758) 18.664 2.866 ( -8.078 8.078 19.344) 22.466 4.672 ( -0.903 0.903 -5.265) 5.418 4.679 ( -1.350 1.350 -3.344) 3.851 4.860 ( -1.135 1.135 -4.322) 4.611 6.856 ( 3.939 -3.939 4.708) 7.294 7.091 ( 3.181 -3.181 5.371) 7.006 7.455 ( -7.133 7.133 5.101) 11.304======================= Grid point 34 (25/104) =======================q-point: ( 0.36 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.007 ( -3.557 3.557 14.196) 15.061 2.028 ( -3.573 3.573 17.190) 17.917 3.189 ( -5.750 5.750 9.805) 12.738 4.615 ( -1.016 1.016 -8.326) 8.449 4.677 ( -1.877 1.877 -3.445) 4.349 4.867 ( -2.752 2.752 -2.314) 4.528 6.842 ( 2.818 -2.818 6.287) 7.444 7.059 ( 4.410 -4.410 4.227) 7.534 7.665 ( -6.371 6.371 4.545) 10.091======================= Grid point 35 (26/104) =======================q-point: ( 0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.209 ( -1.864 1.864 10.345) 10.675 2.270 ( -1.614 1.614 14.666) 14.843 3.356 ( -3.125 3.125 2.731) 5.195 4.539 ( -2.095 2.095 -10.822) 11.220 4.687 ( -2.332 2.332 -3.057) 4.497 4.921 ( -3.100 3.100 -0.456) 4.408 6.867 ( 2.055 -2.055 7.763) 8.289 6.990 ( 5.046 -5.046 2.635) 7.607 7.836 ( -4.801 4.801 2.808) 7.348======================= Grid point 36 (27/104) =======================q-point: ( 0.50 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.318 ( 0.736 -0.736 6.279) 6.365 2.424 ( 1.524 -1.524 11.951) 12.144 3.413 ( -1.571 1.571 -1.202) 2.526 4.473 ( -3.544 3.544 -11.818) 12.837 4.714 ( -2.662 2.662 -2.118) 4.319 4.981 ( -1.999 1.999 0.134) 2.830 6.896 ( 4.885 -4.885 0.911) 6.969 6.922 ( 1.589 -1.589 8.994) 9.270 7.938 ( -2.514 2.514 0.242) 3.564======================= Grid point 37 (28/104) =======================q-point: (-0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.315 ( 3.824 -3.824 2.368) 5.904 2.467 ( 5.265 -5.265 9.075) 11.739 3.411 ( -0.595 0.595 -3.313) 3.418 4.439 ( -4.909 4.909 -10.905) 12.927 4.758 ( -2.649 2.649 -0.883) 3.849 5.005 ( -0.041 0.041 -0.080) 0.099 6.796 ( 3.884 -3.884 -0.610) 5.526 6.995 ( 1.474 -1.474 9.857) 10.075 7.951 ( 0.147 -0.147 -2.558) 2.566======================= Grid point 38 (29/104) =======================q-point: (-0.36 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.201 ( 6.933 -6.933 -0.774) 9.836 2.391 ( 8.958 -8.958 6.193) 14.101 3.361 ( 1.202 -1.202 -4.842) 5.132 4.450 ( -5.650 5.650 -8.413) 11.603 4.809 ( -2.079 2.079 0.160) 2.944 4.982 ( 1.704 -1.704 -0.356) 2.436 6.713 ( 2.212 -2.212 -1.620) 3.523 7.073 ( 1.808 -1.808 10.141) 10.458 7.875 ( 2.694 -2.694 -4.960) 6.254======================= Grid point 39 (30/104) =======================q-point: (-0.29 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.991 ( 9.755 -9.755 -2.565) 14.032 2.207 ( 12.048 -12.048 3.589) 17.413 3.231 ( 5.328 -5.328 -5.770) 9.491 4.499 ( -5.482 5.482 -5.388) 9.441 4.850 ( -1.027 1.027 0.641) 1.588 4.932 ( 2.145 -2.145 -0.224) 3.042 6.664 ( 0.254 -0.254 -1.875) 1.909 7.137 ( 2.511 -2.511 9.553) 10.191 7.725 ( 4.645 -4.645 -6.400) 9.171======================= Grid point 40 (31/104) =======================q-point: (-0.21 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.711 ( 12.127 -12.127 -2.519) 17.335 1.935 ( 14.344 -14.344 1.479) 20.339 2.976 ( 11.973 -11.973 -4.836) 17.609 4.569 ( -4.519 4.519 -2.627) 6.910 4.867 ( 0.123 -0.123 0.519) 0.547 4.893 ( 1.036 -1.036 0.168) 1.475 6.661 ( -1.493 1.493 -1.287) 2.472 7.169 ( 3.275 -3.275 7.325) 8.666 7.534 ( 5.675 -5.675 -5.941) 9.985======================= Grid point 41 (32/104) =======================q-point: (-0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 428Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.398 ( 13.841 -13.841 -0.000) 19.574 1.598 ( 15.909 -15.909 0.000) 22.499 2.590 ( 19.202 -19.202 -0.000) 27.155 4.641 ( -3.208 3.208 -0.000) 4.537 4.857 ( 0.970 -0.970 0.000) 1.372 4.889 ( -0.434 0.434 0.000) 0.614 6.701 ( -2.617 2.617 0.000) 3.701 7.137 ( 3.835 -3.835 -0.000) 5.424 7.363 ( 5.595 -5.595 -0.000) 7.913======================= Grid point 46 (33/104) =======================q-point: ( 0.21 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.637 ( 0.000 -0.000 20.447) 20.447 1.637 ( 0.000 -0.000 20.447) 20.447 2.656 ( 0.000 -0.000 27.328) 27.328 4.646 ( -0.000 0.000 -3.517) 3.517 4.646 ( -0.000 0.000 -3.517) 3.517 4.832 ( -0.000 0.000 -7.934) 7.934 7.071 ( 0.000 -0.000 5.093) 5.093 7.168 ( 0.000 -0.000 5.863) 5.863 7.168 ( 0.000 -0.000 5.863) 5.863======================= Grid point 47 (34/104) =======================q-point: ( 0.29 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.879 ( -1.650 1.650 18.334) 18.482 1.885 ( -2.108 2.108 18.920) 19.153 2.971 ( -2.928 2.928 20.396) 20.812 4.601 ( 0.120 -0.120 -5.458) 5.461 4.612 ( -0.803 0.803 -4.003) 4.161 4.748 ( -1.834 1.834 -8.894) 9.264 7.038 ( 5.630 -5.630 7.445) 10.901 7.210 ( 1.872 -1.872 5.274) 5.902 7.355 ( -6.941 6.941 5.750) 11.376======================= Grid point 48 (35/104) =======================q-point: ( 0.36 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.114 ( -1.937 1.937 15.408) 15.650 2.152 ( -3.096 3.096 17.270) 17.816 3.218 ( -2.415 2.415 11.776) 12.261 4.503 ( 0.390 -0.390 -10.025) 10.040 4.593 ( -1.625 1.625 -4.233) 4.816 4.739 ( -4.320 4.320 -5.398) 8.152 7.014 ( 4.505 -4.505 8.624) 10.722 7.200 ( 3.706 -3.706 4.155) 6.688 7.573 ( -6.525 6.525 5.205) 10.595======================= Grid point 49 (36/104) =======================q-point: ( 0.43 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.304 ( -0.993 0.993 11.940) 12.022 2.403 ( -2.321 2.321 15.556) 15.899 3.344 ( -0.998 0.998 4.127) 4.362 4.377 ( -0.633 0.633 -12.089) 12.123 4.592 ( -2.462 2.462 -3.966) 5.277 4.805 ( -5.259 5.259 -2.907) 7.986 7.027 ( 3.273 -3.273 9.185) 10.286 7.138 ( 5.169 -5.169 2.701) 7.793 7.757 ( -5.177 5.177 3.551) 8.137======================= Grid point 50 (37/104) =======================q-point: ( 0.50 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.420 ( 0.984 -0.984 8.081) 8.200 2.596 ( 0.194 -0.194 13.819) 13.822 3.373 ( -0.423 0.423 -1.099) 1.251 4.269 ( -2.197 2.197 -12.159) 12.550 4.617 ( -3.257 3.257 -3.065) 5.532 4.896 ( -4.671 4.671 -1.595) 6.795 7.033 ( 5.938 -5.938 1.212) 8.484 7.071 ( 2.177 -2.177 9.314) 9.809 7.879 ( -3.150 3.150 1.079) 4.583======================= Grid point 51 (38/104) =======================q-point: (-0.43 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.438 ( 3.594 -3.594 4.257) 6.630 2.696 ( 4.034 -4.034 11.728) 13.042 3.352 ( -0.615 0.615 -4.254) 4.342 4.212 ( -4.185 4.185 -10.253) 11.838 4.670 ( -3.755 3.755 -1.742) 5.589 4.967 ( -2.765 2.765 -1.021) 4.041 6.904 ( 5.792 -5.792 -0.007) 8.191 7.137 ( 1.328 -1.328 9.070) 9.263 7.921 ( -0.691 0.691 -1.564) 1.844======================= Grid point 53 (39/104) =======================q-point: (-0.36 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.356 ( 6.318 -6.318 1.215) 9.018 2.671 ( 8.184 -8.184 8.304) 14.245 3.311 ( -0.529 0.529 -5.126) 5.181 4.230 ( -5.843 5.843 -6.789) 10.695 4.742 ( -3.600 3.600 -0.545) 5.120 4.993 ( -0.345 0.345 -0.712) 0.863 6.779 ( 4.689 -4.689 -0.708) 6.669 7.211 ( 0.935 -0.935 8.196) 8.302 7.877 ( 1.858 -1.858 -3.561) 4.425======================= Grid point 54 (40/104) =======================q-point: (-0.29 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.187 ( 8.788 -8.788 -0.347) 12.433 2.517 ( 11.262 -11.262 3.743) 16.361 3.255 ( 1.474 -1.474 -3.358) 3.952 4.315 ( -6.359 6.359 -3.130) 9.522 4.812 ( -2.669 2.669 0.065) 3.775 4.971 ( 1.502 -1.502 -0.359) 2.154 6.685 ( 2.798 -2.798 -0.720) 4.021 7.270 ( 1.141 -1.141 5.848) 6.066 7.764 ( 4.112 -4.112 -3.770) 6.930======================= Grid point 55 (41/104) =======================q-point: (-0.21 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 427Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.960 ( 10.805 -10.805 0.000) 15.281 2.258 ( 13.139 -13.139 0.000) 18.582 3.154 ( 6.054 -6.054 0.000) 8.562 4.436 ( -5.760 5.760 0.000) 8.147 4.858 ( -1.251 1.251 0.000) 1.768 4.928 ( 1.904 -1.904 0.000) 2.692 6.642 ( 0.538 -0.538 0.000) 0.760 7.274 ( 1.956 -1.956 0.000) 2.766 7.626 ( 5.557 -5.557 -0.000) 7.859======================= Grid point 62 (42/104) =======================q-point: ( 0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.065 ( 0.000 -0.000 17.301) 17.301 2.065 ( 0.000 -0.000 17.301) 17.301 3.163 ( 0.000 -0.000 17.587) 17.587 4.554 ( -0.000 0.000 -4.582) 4.582 4.554 ( -0.000 0.000 -4.582) 4.582 4.592 ( -0.000 0.000 -12.766) 12.766 7.250 ( 0.000 -0.000 10.106) 10.106 7.289 ( 0.000 -0.000 4.721) 4.721 7.289 ( 0.000 -0.000 4.721) 4.721======================= Grid point 63 (43/104) =======================q-point: ( 0.36 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.259 ( -0.681 0.681 15.136) 15.167 2.277 ( -2.137 2.137 15.586) 15.877 3.334 ( 0.221 -0.221 11.967) 11.971 4.405 ( 1.745 -1.745 -11.827) 12.081 4.511 ( -0.973 0.973 -4.875) 5.066 4.567 ( -4.466 4.466 -6.175) 8.833 7.224 ( 5.309 -5.309 7.957) 10.940 7.313 ( 2.157 -2.157 3.756) 4.839 7.494 ( -6.137 6.137 6.659) 10.939======================= Grid point 64 (44/104) =======================q-point: ( 0.43 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.428 ( -0.321 0.321 12.115) 12.123 2.506 ( -3.166 3.166 13.791) 14.499 3.410 ( 1.797 -1.797 5.556) 6.109 4.241 ( 0.693 -0.693 -12.067) 12.106 4.491 ( -2.073 2.073 -4.610) 5.464 4.630 ( -6.194 6.194 -4.252) 9.737 7.209 ( 3.926 -3.926 7.796) 9.571 7.276 ( 4.235 -4.235 2.532) 6.503 7.688 ( -5.006 5.006 4.898) 8.608======================= Grid point 65 (45/104) =======================q-point: ( 0.50 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.538 ( 1.035 -1.035 8.439) 8.565 2.721 ( -2.538 2.538 12.249) 12.764 3.389 ( 2.597 -2.597 0.118) 3.674 4.107 ( -0.513 0.513 -10.761) 10.785 4.504 ( -3.230 3.230 -3.608) 5.821 4.741 ( -6.657 6.657 -2.588) 9.764 7.183 ( 5.828 -5.828 1.305) 8.345 7.221 ( 2.576 -2.576 7.252) 8.115 7.825 ( -3.316 3.316 2.361) 5.250======================= Grid point 66 (46/104) =======================q-point: ( 0.57 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.566 ( 3.076 -3.076 4.612) 6.339 2.886 ( 0.239 -0.239 11.506) 11.511 3.308 ( 1.974 -1.974 -4.616) 5.394 4.031 ( -2.421 2.421 -7.915) 8.624 4.556 ( -4.184 4.184 -2.091) 6.276 4.859 ( -5.472 5.472 -1.400) 7.864 7.049 ( 6.590 -6.590 0.351) 9.326 7.254 ( 1.325 -1.325 6.171) 6.450 7.889 ( -1.231 1.231 -0.061) 1.742======================= Grid point 67 (47/104) =======================q-point: (-0.36 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.505 ( 5.280 -5.280 1.535) 7.624 2.937 ( 6.456 -6.456 8.611) 12.551 3.226 ( -1.207 1.207 -6.040) 6.276 4.046 ( -4.750 4.750 -3.884) 7.759 4.641 ( -4.520 4.520 -0.705) 6.431 4.947 ( -3.103 3.103 -0.579) 4.426 6.902 ( 6.317 -6.317 -0.122) 8.935 7.295 ( 0.384 -0.384 4.079) 4.115 7.882 ( 0.998 -0.998 -1.285) 1.909======================= Grid point 68 (48/104) =======================q-point: (-0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 428Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.369 ( 7.245 -7.245 -0.000) 10.247 2.785 ( 10.108 -10.108 0.000) 14.295 3.233 ( -1.393 1.393 0.000) 1.970 4.151 ( -6.225 6.225 0.000) 8.803 4.735 ( -3.981 3.981 0.000) 5.629 4.983 ( -0.440 0.440 0.000) 0.623 6.770 ( 4.987 -4.987 -0.000) 7.053 7.316 ( 0.188 -0.188 -0.000) 0.266 7.826 ( 2.966 -2.966 -0.000) 4.195======================= Grid point 77 (49/104) =======================q-point: ( 0.36 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.416 ( 0.000 -0.000 13.540) 13.540 2.416 ( 0.000 -0.000 13.540) 13.540 3.468 ( 0.000 -0.000 9.768) 9.768 4.289 ( -0.000 0.000 -13.077) 13.077 4.442 ( -0.000 0.000 -5.121) 5.121 4.442 ( -0.000 0.000 -5.121) 5.121 7.377 ( 0.000 -0.000 3.038) 3.038 7.377 ( 0.000 -0.000 3.038) 3.038 7.493 ( 0.000 -0.000 10.487) 10.487======================= Grid point 78 (50/104) =======================q-point: ( 0.43 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.556 ( 0.035 -0.035 10.789) 10.789 2.583 ( -2.233 2.233 11.129) 11.569 3.530 ( 2.511 -2.511 5.778) 6.782 4.133 ( 1.166 -1.166 -10.951) 11.075 4.399 ( -1.222 1.222 -4.673) 4.982 4.448 ( -4.957 4.957 -4.556) 8.361 7.363 ( 3.157 -3.157 4.106) 6.066 7.379 ( 2.412 -2.412 2.093) 4.002 7.653 ( -3.572 3.572 6.810) 8.479======================= Grid point 79 (51/104) =======================q-point: ( 0.50 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.650 ( 0.853 -0.853 7.115) 7.216 2.763 ( -3.705 3.705 8.403) 9.903 3.487 ( 4.710 -4.710 1.671) 6.867 4.003 ( 0.648 -0.648 -8.053) 8.105 4.396 ( -2.595 2.595 -3.374) 4.985 4.549 ( -7.256 7.256 -2.760) 10.627 7.317 ( 4.631 -4.631 1.121) 6.645 7.344 ( 2.514 -2.514 3.916) 5.289 7.786 ( -2.936 2.936 3.432) 5.387======================= Grid point 80 (52/104) =======================q-point: ( 0.57 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.673 ( 2.280 -2.280 3.162) 4.516 2.934 ( -4.265 4.265 5.669) 8.278 3.367 ( 5.899 -5.899 -1.330) 8.448 3.929 ( -0.525 0.525 -4.300) 4.364 4.442 ( -3.860 3.860 -1.553) 5.675 4.696 ( -7.347 7.347 -1.114) 10.449 7.201 ( 6.213 -6.213 0.361) 8.794 7.336 ( 1.548 -1.548 2.629) 3.420 7.862 ( -1.660 1.660 0.879) 2.506======================= Grid point 81 (53/104) =======================q-point: (-0.36 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 427Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.620 ( 3.882 -3.882 0.000) 5.490 3.070 ( -3.424 3.424 0.000) 4.842 3.203 ( 6.502 -6.502 0.000) 9.195 3.939 ( -2.608 2.608 -0.000) 3.688 4.531 ( -4.600 4.600 0.000) 6.505 4.842 ( -5.740 5.740 0.000) 8.117 7.052 ( 6.829 -6.829 0.000) 9.658 7.327 ( 0.681 -0.681 0.000) 0.963 7.886 ( -0.225 0.225 0.000) 0.318======================= Grid point 92 (54/104) =======================q-point: ( 0.43 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.665 ( 0.000 -0.000 8.016) 8.016 2.665 ( 0.000 -0.000 8.016) 8.016 3.624 ( 0.000 -0.000 4.369) 4.369 4.038 ( -0.000 0.000 -8.388) 8.388 4.336 ( -0.000 0.000 -3.847) 3.847 4.336 ( -0.000 0.000 -3.847) 3.847 7.428 ( 0.000 -0.000 1.420) 1.420 7.428 ( 0.000 -0.000 1.420) 1.420 7.691 ( 0.000 -0.000 6.412) 6.412======================= Grid point 93 (55/104) =======================q-point: ( 0.50 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.730 ( 0.479 -0.479 4.126) 4.181 2.763 ( -2.346 2.346 4.281) 5.416 3.612 ( 3.957 -3.957 1.716) 5.854 3.951 ( 0.906 -0.906 -4.438) 4.620 4.317 ( -1.449 1.449 -2.101) 2.936 4.370 ( -5.550 5.550 -1.933) 8.084 7.410 ( 2.563 -2.563 0.653) 3.683 7.419 ( 1.608 -1.608 1.128) 2.539 7.769 ( -1.781 1.781 2.852) 3.805======================= Grid point 94 (56/104) =======================q-point: (-0.43 -0.57 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 428Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.733 ( 1.326 -1.326 0.000) 1.875 2.863 ( -4.162 4.162 -0.000) 5.886 3.503 ( 5.989 -5.989 -0.000) 8.470 3.907 ( 0.609 -0.609 0.000) 0.862 4.355 ( -2.859 2.859 0.000) 4.043 4.516 ( -7.667 7.667 -0.000) 10.843 7.329 ( 4.778 -4.778 0.000) 6.757 7.387 ( 1.781 -1.781 0.000) 2.519 7.828 ( -1.965 1.965 0.000) 2.779======================= Grid point 110 (57/104) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.760 ( 0.000 -0.000 0.000) 0.000 2.760 ( 0.000 -0.000 0.000) 0.000 3.674 ( 0.000 -0.000 0.000) 0.000 3.937 ( 0.000 -0.000 0.000) 0.000 4.288 ( 0.000 -0.000 0.000) 0.000 4.288 ( 0.000 -0.000 0.000) 0.000 7.443 ( 0.000 -0.000 0.000) 0.000 7.443 ( 0.000 -0.000 0.000) 0.000 7.766 ( 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: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.175 ( -0.000 5.015 21.584) 22.159 1.279 ( -0.000 11.267 20.553) 23.438 2.156 ( -0.000 17.303 29.919) 34.562 4.695 ( 0.000 -1.594 -2.657) 3.098 4.775 ( -0.000 4.477 -2.599) 5.177 4.925 ( 0.000 -1.667 -1.106) 2.000 6.820 ( 0.000 -7.689 1.334) 7.803 7.063 ( -0.000 2.445 5.134) 5.686 7.224 ( -0.000 7.102 3.566) 7.947======================= Grid point 237 (59/104) =======================q-point: ( 0.29 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.495 ( -3.858 6.322 18.621) 20.040 1.630 ( 0.325 11.949 18.070) 21.666 2.671 ( -6.323 14.053 21.258) 26.256 4.650 ( -2.622 -2.741 -3.831) 5.391 4.793 ( 1.059 5.026 -2.766) 5.834 4.893 ( 0.062 -0.482 -1.645) 1.715 6.759 ( -0.787 -6.604 1.797) 6.890 7.101 ( 6.970 2.418 4.896) 8.854 7.397 ( -6.439 6.547 5.004) 10.458======================= Grid point 238 (60/104) =======================q-point: ( 0.36 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.809 ( -4.751 5.840 15.402) 17.144 1.943 ( 1.183 10.911 15.460) 18.959 3.069 ( -7.129 8.743 12.081) 16.529 4.603 ( -4.851 -3.812 -5.376) 8.183 4.799 ( 2.141 5.105 -3.272) 6.430 4.887 ( -1.084 1.352 -0.827) 1.920 6.732 ( -1.663 -5.465 3.019) 6.461 7.085 ( 8.984 1.709 4.226) 10.074 7.605 ( -7.030 5.984 5.010) 10.504======================= Grid point 239 (61/104) =======================q-point: ( 0.43 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.071 ( -3.509 4.260 11.900) 13.117 2.192 ( 2.718 8.458 12.720) 15.515 3.303 ( -5.435 3.933 4.634) 8.154 4.556 ( -7.053 -3.889 -6.919) 10.618 4.785 ( 1.595 4.102 -4.389) 6.216 4.928 ( -1.262 2.724 0.990) 3.161 6.741 ( -1.994 -4.233 4.517) 6.504 7.036 ( 9.767 1.144 3.229) 10.350 7.791 ( -5.978 4.691 3.735) 8.467======================= Grid point 240 (62/104) =======================q-point: ( 0.50 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.245 ( -0.608 2.175 7.890) 8.207 2.353 ( 4.862 4.697 9.942) 12.023 3.405 ( -3.463 1.183 0.263) 3.669 4.522 ( -8.709 -2.535 -8.297) 12.293 4.764 ( -0.107 2.359 -4.094) 4.727 4.983 ( -0.535 2.078 1.381) 2.552 6.779 ( -1.484 -2.720 5.314) 6.151 6.969 ( 9.538 0.925 2.730) 9.964 7.920 ( -3.943 2.591 1.469) 4.942======================= Grid point 241 (63/104) =======================q-point: (-0.43 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 693Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.306 ( 3.473 0.000 3.473) 4.912 2.409 ( 7.307 -0.000 7.307) 10.334 3.431 ( -1.869 0.000 -1.869) 2.643 4.510 ( -9.099 0.000 -9.099) 12.868 4.754 ( -2.338 0.000 -2.338) 3.307 5.007 ( 0.574 0.000 0.574) 0.812 6.812 ( 2.015 0.000 2.015) 2.849 6.926 ( 6.128 0.000 6.128) 8.667 7.966 ( -1.289 0.000 -1.289) 1.823======================= Grid point 252 (64/104) =======================q-point: ( 0.29 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.652 ( -0.000 1.985 20.072) 20.170 1.731 ( -0.000 7.889 19.051) 20.620 2.762 ( -0.000 8.372 22.992) 24.469 4.617 ( 0.000 -2.386 -4.422) 5.025 4.707 ( -0.000 4.933 -3.267) 5.916 4.844 ( 0.000 0.845 -6.289) 6.345 6.892 ( 0.000 -9.244 5.327) 10.670 7.184 ( -0.000 1.404 5.291) 5.475 7.327 ( -0.000 7.843 5.409) 9.528======================= Grid point 253 (65/104) =======================q-point: ( 0.36 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.911 ( -2.492 2.705 17.618) 17.998 2.027 ( 0.656 8.799 16.708) 18.895 3.077 ( -3.155 5.607 14.346) 15.722 4.534 ( -2.574 -3.734 -6.745) 8.128 4.720 ( 2.633 6.129 -4.012) 7.784 4.804 ( -2.581 2.931 -5.417) 6.678 6.861 ( -0.110 -8.360 6.934) 10.861 7.209 ( 6.541 1.027 4.420) 7.961 7.516 ( -5.852 6.750 5.426) 10.453======================= Grid point 254 (66/104) =======================q-point: ( 0.43 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.151 ( -2.335 2.312 14.325) 14.697 2.286 ( 1.780 7.663 14.676) 16.651 3.275 ( -3.504 2.234 6.226) 7.485 4.441 ( -4.583 -3.739 -9.176) 10.917 4.695 ( 1.837 4.828 -5.776) 7.749 4.850 ( -3.010 5.557 -1.893) 6.597 6.863 ( -0.904 -7.206 7.874) 10.712 7.173 ( 8.796 0.344 3.438) 9.451 7.710 ( -5.950 5.401 4.230) 9.081======================= Grid point 255 (67/104) =======================q-point: ( 0.50 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.326 ( 0.022 1.227 10.256) 10.329 2.484 ( 3.460 4.486 12.918) 14.106 3.361 ( -2.927 0.401 0.608) 3.016 4.353 ( -6.129 -2.142 -10.710) 12.524 4.672 ( -0.908 3.260 -5.161) 6.171 4.932 ( -2.081 5.332 -0.473) 5.743 6.889 ( -1.088 -6.092 7.365) 9.620 7.107 ( 9.512 0.332 3.269) 10.064 7.857 ( -4.413 3.497 2.053) 5.993======================= Grid point 256 (68/104) =======================q-point: ( 0.57 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.403 ( 3.612 -0.417 5.895) 6.927 2.593 ( 5.856 -0.082 10.972) 12.437 3.379 ( -2.221 0.140 -2.528) 3.368 4.297 ( -7.341 0.482 -10.699) 12.984 4.676 ( -3.783 1.492 -3.444) 5.329 4.993 ( -0.783 2.932 -0.252) 3.045 6.889 ( 2.524 -3.940 2.887) 5.498 7.070 ( 6.073 0.183 6.826) 9.138 7.929 ( -2.051 1.123 -0.644) 2.426======================= Grid point 257 (69/104) =======================q-point: (-0.36 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.368 ( 7.443 -2.500 2.040) 8.113 2.592 ( 8.726 -4.886 8.391) 13.055 3.362 ( -1.028 0.237 -4.132) 4.265 4.293 ( -8.111 3.077 -8.832) 12.380 4.712 ( -5.730 -0.073 -1.436) 5.908 5.005 ( 0.445 -0.479 -0.558) 0.860 6.820 ( 6.119 -0.597 -0.461) 6.165 7.118 ( 2.476 -0.586 9.236) 9.581 7.913 ( 0.642 -1.405 -3.228) 3.579======================= Grid point 258 (70/104) =======================q-point: (-0.29 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.230 ( 10.942 -4.616 -0.556) 11.889 2.476 ( 11.513 -8.800 5.228) 15.406 3.310 ( 1.698 -0.760 -4.436) 4.810 4.347 ( -8.072 4.566 -5.846) 10.963 4.765 ( -6.063 -1.241 0.129) 6.190 4.964 ( 0.868 -3.474 -0.870) 3.686 6.746 ( 6.365 2.182 -1.194) 6.833 7.190 ( 2.104 -0.918 8.893) 9.185 7.814 ( 3.153 -3.719 -5.005) 6.988======================= Grid point 259 (71/104) =======================q-point: (-0.21 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.013 ( 13.975 -6.302 -1.370) 15.392 2.259 ( 13.910 -11.213 2.207) 18.003 3.192 ( 7.001 -4.112 -3.293) 8.762 4.439 ( -7.113 4.733 -2.788) 8.987 4.817 ( -4.792 -1.812 1.013) 5.222 4.899 ( -0.201 -4.880 -1.013) 4.988 6.705 ( 5.274 4.512 -0.893) 6.998 7.240 ( 2.782 -1.455 6.622) 7.328 7.655 ( 5.000 -5.518 -4.918) 8.924======================= Grid point 260 (72/104) =======================q-point: (-0.14 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.753 ( 16.581 -7.058 0.000) 18.021 1.966 ( 16.076 -12.208 0.000) 20.186 2.976 ( 14.315 -9.361 0.000) 17.104 4.545 ( -5.485 3.931 -0.000) 6.748 4.832 ( -1.552 -4.752 0.000) 4.999 4.867 ( -3.423 -1.466 0.000) 3.724 6.711 ( 3.603 6.153 -0.000) 7.130 7.226 ( 3.802 -2.121 0.000) 4.353 7.489 ( 5.670 -6.542 0.000) 8.657======================= Grid point 267 (73/104) =======================q-point: ( 0.36 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.076 ( -0.000 1.090 17.229) 17.263 2.134 ( -0.000 5.815 16.365) 17.368 3.187 ( -0.000 1.844 14.528) 14.645 4.479 ( 0.000 -4.050 -8.365) 9.294 4.628 ( -0.000 6.115 -3.858) 7.230 4.661 ( 0.000 3.517 -8.536) 9.232 7.054 ( 0.000 -9.566 8.371) 12.712 7.293 ( -0.000 0.284 4.130) 4.140 7.461 ( -0.000 7.633 6.273) 9.879======================= Grid point 268 (74/104) =======================q-point: ( 0.43 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.280 ( -0.816 1.337 14.766) 14.849 2.379 ( -0.192 6.478 14.266) 15.669 3.323 ( -0.631 -0.772 7.620) 7.685 4.333 ( -1.862 -3.826 -10.775) 11.585 4.592 ( 1.572 4.158 -6.726) 8.063 4.704 ( -3.287 7.949 -3.275) 9.204 7.045 ( -0.061 -8.751 8.506) 12.203 7.295 ( 5.796 -0.291 3.052) 6.557 7.638 ( -4.368 6.008 5.328) 9.141======================= Grid point 269 (75/104) =======================q-point: ( 0.50 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.442 ( 0.843 0.899 11.088) 11.156 2.601 ( 0.176 5.012 12.914) 13.853 3.362 ( -0.496 -2.262 1.718) 2.883 4.200 ( -3.331 -2.516 -11.291) 12.037 4.559 ( -1.433 3.001 -5.808) 6.693 4.809 ( -2.750 8.888 -1.741) 9.466 7.047 ( -0.370 -7.897 7.352) 10.796 7.242 ( 7.703 -0.511 2.809) 8.215 7.794 ( -3.990 4.106 3.183) 6.550======================= Grid point 270 (76/104) =======================q-point: ( 0.57 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.523 ( 3.666 -0.338 6.935) 7.852 2.768 ( 2.276 1.480 11.960) 12.265 3.337 ( -0.691 -1.776 -2.720) 3.322 4.106 ( -4.892 -0.353 -10.083) 11.213 4.564 ( -4.639 1.860 -4.117) 6.475 4.914 ( -1.690 7.313 -0.920) 7.562 7.016 ( 2.866 -6.546 3.175) 7.819 7.205 ( 4.972 -0.318 5.347) 7.309 7.886 ( -2.174 1.937 0.597) 2.972======================= Grid point 271 (77/104) =======================q-point: (-0.36 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.507 ( 6.769 -2.145 3.184) 7.782 2.836 ( 6.134 -3.980 10.089) 12.460 3.290 ( -1.262 0.329 -5.320) 5.477 4.084 ( -6.769 2.341 -7.118) 10.098 4.612 ( -6.967 0.951 -2.084) 7.334 4.982 ( -0.329 3.776 -0.565) 3.833 6.917 ( 6.376 -3.896 0.309) 7.479 7.237 ( 1.518 -0.357 6.456) 6.642 7.899 ( 0.210 -0.413 -1.616) 1.681======================= Grid point 272 (78/104) =======================q-point: (-0.29 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.399 ( 9.629 -4.019 0.684) 10.457 2.757 ( 9.736 -8.850 4.946) 14.056 3.263 ( -0.655 1.739 -3.502) 3.965 4.149 ( -8.111 4.361 -3.385) 9.811 4.689 ( -7.643 0.157 -0.532) 7.663 4.992 ( 0.700 -0.521 -0.365) 0.946 6.809 ( 7.248 -1.001 -0.341) 7.324 7.290 ( 0.595 -0.087 4.725) 4.763 7.841 ( 2.628 -2.730 -2.361) 4.465======================= Grid point 273 (79/104) =======================q-point: (-0.21 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.223 ( 12.035 -5.540 0.000) 13.249 2.546 ( 11.975 -10.769 0.000) 16.105 3.248 ( 2.369 -0.085 0.000) 2.370 4.279 ( -8.189 5.062 -0.000) 9.627 4.767 ( -6.740 -0.600 0.000) 6.767 4.953 ( 0.802 -4.016 0.000) 4.096 6.732 ( 6.753 2.013 -0.000) 7.047 7.309 ( 1.127 -0.349 0.000) 1.180 7.740 ( 4.451 -4.632 0.000) 6.424======================= Grid point 282 (80/104) =======================q-point: ( 0.43 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.427 ( -0.000 0.848 13.537) 13.563 2.467 ( -0.000 4.316 12.866) 13.570 3.433 ( -0.000 -2.815 7.577) 8.083 4.239 ( 0.000 -3.475 -11.685) 12.191 4.485 ( 0.000 2.858 -6.623) 7.213 4.546 ( -0.000 8.422 -3.726) 9.209 7.234 ( 0.000 -8.488 6.766) 10.855 7.367 ( -0.000 -0.833 2.434) 2.573 7.609 ( -0.000 6.191 6.687) 9.112======================= Grid point 283 (81/104) =======================q-point: ( 0.50 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.568 ( 1.302 0.876 10.343) 10.461 2.665 ( -1.996 4.914 10.646) 11.894 3.439 ( 1.391 -4.980 2.992) 5.974 4.083 ( -1.137 -2.911 -10.292) 10.756 4.446 ( -1.331 2.291 -5.794) 6.371 4.641 ( -2.171 11.115 -2.398) 11.576 7.213 ( 0.199 -7.878 5.814) 9.793 7.347 ( 4.191 -1.479 1.616) 4.729 7.752 ( -2.384 4.405 4.499) 6.732======================= Grid point 284 (82/104) =======================q-point: ( 0.57 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.642 ( 3.416 0.063 6.284) 7.153 2.856 ( -2.436 4.278 9.050) 10.302 3.366 ( 2.590 -5.519 -1.024) 6.182 3.973 ( -2.540 -1.625 -7.738) 8.305 4.445 ( -4.494 1.628 -3.963) 6.209 4.774 ( -2.074 11.100 -1.227) 11.359 7.164 ( 2.860 -7.342 2.849) 8.379 7.307 ( 3.172 -1.401 2.710) 4.401 7.852 ( -1.732 2.560 1.850) 3.602======================= Grid point 285 (83/104) =======================q-point: (-0.36 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.632 ( 5.745 -1.349 2.512) 6.414 3.011 ( -0.394 1.483 8.750) 8.884 3.239 ( 2.683 -4.299 -5.437) 7.432 3.939 ( -4.523 0.584 -4.014) 6.076 4.496 ( -7.146 1.208 -1.683) 7.440 4.897 ( -1.172 8.519 -0.457) 8.612 7.051 ( 6.050 -6.049 0.542) 8.573 7.307 ( 0.638 -0.912 2.716) 2.935 7.890 ( -0.135 0.644 -0.025) 0.659======================= Grid point 287 (84/104) =======================q-point: (-0.29 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.544 ( 7.895 -2.832 0.000) 8.388 2.993 ( 7.891 -8.385 0.000) 11.514 3.188 ( -2.463 3.458 -0.000) 4.245 4.001 ( -6.780 2.962 -0.000) 7.399 4.588 ( -8.197 0.844 -0.000) 8.240 4.974 ( -0.058 4.147 -0.000) 4.147 6.919 ( 7.209 -3.968 0.000) 8.228 7.317 ( -0.099 -0.140 0.000) 0.171 7.876 ( 1.533 -1.235 0.000) 1.968======================= Grid point 298 (85/104) =======================q-point: ( 0.50 0.43 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.675 ( -0.000 0.751 7.943) 7.978 2.704 ( -0.000 3.367 7.705) 8.409 3.549 ( 0.000 -5.733 3.042) 6.490 4.005 ( 0.000 -2.565 -8.020) 8.420 4.356 ( 0.000 1.500 -4.474) 4.718 4.472 ( -0.000 10.695 -2.576) 11.001 7.348 ( 0.000 -6.019 3.345) 6.886 7.403 ( 0.000 -1.939 0.772) 2.087 7.745 ( -0.000 3.742 4.736) 6.036======================= Grid point 299 (86/104) =======================q-point: ( 0.57 0.43 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.733 ( 2.708 0.564 3.862) 4.750 2.840 ( -3.550 4.466 4.291) 7.139 3.476 ( 3.017 -7.220 0.627) 7.850 3.910 ( -0.905 -2.437 -4.236) 4.970 4.347 ( -3.020 1.226 -2.525) 4.122 4.601 ( -1.639 12.922 -0.986) 13.062 7.300 ( 2.155 -6.459 1.883) 7.064 7.371 ( 1.220 -2.481 0.480) 2.806 7.828 ( -1.003 2.897 1.871) 3.592======================= Grid point 300 (87/104) =======================q-point: (-0.36 -0.57 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.715 ( 4.351 -0.336 0.000) 4.364 2.970 ( -4.638 5.201 -0.000) 6.968 3.344 ( 5.127 -7.676 0.000) 9.231 3.881 ( -2.367 -1.310 0.000) 2.705 4.397 ( -5.812 1.148 -0.000) 5.925 4.759 ( -1.761 11.941 -0.000) 12.070 7.192 ( 4.894 -6.739 0.000) 8.329 7.341 ( 0.413 -1.921 0.000) 1.965 7.874 ( -0.665 1.809 -0.000) 1.927======================= Grid point 315 (88/104) =======================q-point: (-0.43 -0.50 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 399Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.768 ( -0.000 0.673 0.000) 0.673 2.795 ( -0.000 3.079 0.000) 3.079 3.582 ( 0.000 -6.772 0.000) 6.772 3.909 ( 0.000 -2.302 0.000) 2.302 4.301 ( -0.000 0.970 0.000) 0.970 4.441 ( -0.000 11.712 0.000) 11.712 7.389 ( 0.000 -4.620 0.000) 4.620 7.407 ( 0.000 -2.686 0.000) 2.686 7.802 ( -0.000 2.689 0.000) 2.689======================= Grid point 476 (89/104) =======================q-point: ( 0.43 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.123 ( -0.000 3.228 15.743) 16.071 2.312 ( -0.000 9.508 14.230) 17.114 3.229 ( -0.000 1.551 8.106) 8.253 4.384 ( 0.000 -4.329 -8.823) 9.827 4.729 ( 0.000 2.547 -7.727) 8.136 4.804 ( -0.000 8.221 -1.260) 8.317 6.851 ( 0.000 -7.825 8.112) 11.271 7.301 ( -0.000 0.393 2.681) 2.709 7.617 ( -0.000 6.184 5.530) 8.296======================= Grid point 477 (90/104) =======================q-point: ( 0.50 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.324 ( -0.114 2.600 13.103) 13.359 2.555 ( 2.083 8.679 12.057) 15.001 3.299 ( -1.888 -1.347 2.647) 3.520 4.244 ( -2.751 -4.035 -9.904) 11.043 4.664 ( -0.036 2.193 -7.926) 8.223 4.896 ( -0.919 7.518 -0.163) 7.575 6.869 ( -0.498 -5.951 8.297) 10.222 7.290 ( 5.396 -0.132 1.651) 5.645 7.758 ( -3.344 4.513 4.078) 6.941======================= Grid point 478 (91/104) =======================q-point: ( 0.57 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 1376Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.468 ( 1.974 1.376 9.627) 9.923 2.723 ( 5.184 5.545 10.270) 12.771 3.315 ( -3.129 -1.729 -1.097) 3.740 4.140 ( -5.576 -2.592 -9.691) 11.477 4.608 ( -2.080 1.218 -7.086) 7.485 4.976 ( -0.613 4.528 0.250) 4.576 6.909 ( 0.007 -3.347 6.971) 7.733 7.235 ( 6.855 -0.142 1.984) 7.138 7.868 ( -2.898 2.354 1.687) 4.097======================= Grid point 479 (92/104) =======================q-point: (-0.36 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 693Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.520 ( 5.597 0.000 5.597) 7.915 2.785 ( 8.217 0.000 8.217) 11.621 3.316 ( -3.093 0.000 -3.093) 4.374 4.101 ( -8.122 0.000 -8.122) 11.486 4.585 ( -4.862 0.000 -4.862) 6.877 5.008 ( -0.041 -0.000 -0.041) 0.058 6.934 ( 3.184 0.000 3.184) 4.502 7.201 ( 4.774 0.000 4.774) 6.752 7.908 ( -0.876 0.000 -0.876) 1.238======================= Grid point 492 (93/104) =======================q-point: ( 0.50 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.453 ( -0.000 1.411 13.021) 13.097 2.603 ( -0.000 7.458 11.286) 13.528 3.355 ( 0.000 -3.746 3.408) 5.064 4.155 ( 0.000 -3.738 -10.725) 11.358 4.546 ( 0.000 2.322 -7.866) 8.202 4.777 ( -0.000 10.698 -1.186) 10.764 7.042 ( 0.000 -7.926 7.990) 11.254 7.344 ( 0.000 -1.103 1.127) 1.576 7.736 ( -0.000 4.887 4.841) 6.879======================= Grid point 493 (94/104) =======================q-point: ( 0.57 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.589 ( 1.756 0.916 9.862) 10.059 2.799 ( 0.527 6.679 9.318) 11.476 3.324 ( -0.323 -4.852 -0.152) 4.866 4.016 ( -2.421 -2.786 -9.427) 10.124 4.489 ( -1.742 1.380 -6.998) 7.343 4.890 ( -0.509 9.400 -0.316) 9.419 7.045 ( 0.351 -6.173 6.550) 9.008 7.315 ( 3.315 -1.213 0.588) 3.579 7.838 ( -1.533 3.024 2.876) 4.445======================= Grid point 494 (95/104) =======================q-point: ( 0.64 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.646 ( 5.075 0.182 5.735) 7.660 2.940 ( 2.882 2.547 8.757) 9.564 3.261 ( -1.091 -3.048 -3.725) 4.936 3.943 ( -5.061 -0.786 -6.804) 8.516 4.470 ( -4.886 0.552 -4.690) 6.795 4.978 ( -0.047 5.425 -0.021) 5.425 7.028 ( 3.047 -3.636 3.277) 5.766 7.283 ( 2.316 -0.583 2.101) 3.181 7.893 ( -0.554 0.958 0.610) 1.263======================= Grid point 495 (96/104) =======================q-point: (-0.29 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.609 ( 8.477 -0.849 2.043) 8.761 2.950 ( 7.154 -6.020 5.419) 10.807 3.231 ( -2.130 2.959 -3.609) 5.130 3.964 ( -7.687 1.707 -3.340) 8.553 4.507 ( -7.572 -0.169 -1.864) 7.800 5.006 ( 0.505 -0.015 -0.073) 0.511 6.971 ( 6.311 -0.263 0.563) 6.341 7.298 ( 0.213 0.202 2.770) 2.785 7.885 ( 1.383 -1.148 -0.779) 1.959======================= Grid point 496 (97/104) =======================q-point: (-0.21 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.490 ( 11.186 -1.944 0.000) 11.353 2.792 ( 9.561 -8.915 0.000) 13.073 3.270 ( -0.224 3.712 -0.000) 3.718 4.074 ( -9.466 3.429 -0.000) 10.067 4.584 ( -8.557 -0.988 0.000) 8.614 4.969 ( 0.561 -4.997 0.000) 5.028 6.907 ( 7.888 3.140 -0.000) 8.490 7.323 ( 0.074 0.659 -0.000) 0.663 7.827 ( 3.228 -3.115 0.000) 4.486======================= Grid point 507 (98/104) =======================q-point: ( 0.57 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.695 ( 0.000 0.892 7.852) 7.903 2.813 ( -0.000 6.057 6.878) 9.165 3.400 ( -0.000 -6.904 0.912) 6.964 3.938 ( -0.000 -2.978 -7.510) 8.079 4.390 ( 0.000 1.343 -5.431) 5.595 4.753 ( 0.000 12.649 -0.863) 12.678 7.191 ( 0.000 -7.163 4.930) 8.696 7.353 ( -0.000 -2.193 -0.250) 2.207 7.828 ( -0.000 3.273 3.074) 4.490======================= Grid point 508 (99/104) =======================q-point: ( 0.64 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.749 ( 3.810 0.695 3.782) 5.413 2.960 ( -2.616 5.961 4.289) 7.796 3.306 ( 2.101 -7.487 -0.948) 7.834 3.856 ( -2.241 -1.953 -3.908) 4.910 4.370 ( -3.166 0.740 -2.998) 4.423 4.884 ( -0.206 10.537 -0.177) 10.541 7.149 ( 2.236 -6.003 2.421) 6.849 7.321 ( 0.465 -1.675 0.035) 1.738 7.884 ( -0.249 1.840 1.094) 2.155======================= Grid point 509 (100/104) =======================q-point: (-0.29 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.713 ( 6.638 0.022 0.000) 6.639 3.085 ( -1.824 3.373 -0.000) 3.834 3.174 ( 3.328 -5.677 0.000) 6.580 3.862 ( -4.938 -0.114 -0.000) 4.940 4.413 ( -6.210 0.342 -0.000) 6.219 4.978 ( 0.213 5.801 -0.000) 5.805 7.063 ( 4.928 -3.639 0.000) 6.126 7.311 ( -0.418 -0.648 0.000) 0.771 7.899 ( 0.597 0.314 -0.000) 0.675======================= Grid point 522 (101/104) =======================q-point: (-0.36 -0.50 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 399Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.787 ( -0.000 0.934 0.000) 0.934 2.895 ( -0.000 5.561 0.000) 5.561 3.409 ( 0.000 -8.112 0.000) 8.112 3.848 ( 0.000 -2.679 0.000) 2.679 4.324 ( -0.000 0.909 0.000) 0.909 4.742 ( -0.000 13.412 0.000) 13.412 7.252 ( 0.000 -6.795 0.000) 6.795 7.344 ( 0.000 -2.509 0.000) 2.509 7.865 ( -0.000 2.525 0.000) 2.525======================= Grid point 713 (102/104) =======================q-point: ( 0.64 0.43 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.710 ( 0.000 0.402 7.651) 7.661 2.970 ( -0.000 7.544 5.853) 9.548 3.248 ( -0.000 -6.366 -1.455) 6.531 3.882 ( -0.000 -1.805 -6.665) 6.905 4.412 ( 0.000 0.509 -6.030) 6.051 4.978 ( -0.000 5.836 0.240) 5.841 7.060 ( 0.000 -3.453 5.145) 6.197 7.315 ( -0.000 -1.011 -0.665) 1.210 7.885 ( -0.000 1.612 1.806) 2.421======================= Grid point 714 (103/104) =======================q-point: (-0.29 0.43 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 693Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.758 ( 3.938 0.000 3.938) 5.569 3.073 ( 3.415 0.000 3.415) 4.830 3.176 ( -2.197 -0.000 -2.197) 3.107 3.833 ( -3.252 0.000 -3.252) 4.599 4.378 ( -3.181 0.000 -3.181) 4.499 5.014 ( 0.179 -0.000 0.179) 0.252 7.072 ( 2.348 0.000 2.348) 3.321 7.301 ( 0.067 0.000 0.067) 0.094 7.906 ( 0.429 0.000 0.429) 0.606======================= Grid point 729 (104/104) =======================q-point: (-0.29 -0.50 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 6.61e-05 3.39e-05 Number of triplets: 399Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.804 ( -0.000 0.456 0.000) 0.456 3.040 ( -0.000 6.945 0.000) 6.945 3.225 ( 0.000 -7.788 0.000) 7.788 3.802 ( 0.000 -1.168 0.000) 1.168 4.339 ( -0.000 0.334 0.000) 0.334 4.980 ( -0.000 6.189 0.000) 6.189 7.123 ( 0.000 -3.592 0.000) 3.592 7.304 ( 0.000 -0.955 0.000) 0.955 7.906 ( -0.000 0.967 0.000) 0.967=================== 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 5181.384 5181.384 5181.384 -0.000 -0.000 -0.000 3/24696 20.0 1354.861 1354.861 1354.861 -0.000 -0.000 -0.000 3/24696 30.0 443.918 443.918 443.918 -0.000 -0.000 -0.000 3/24696 40.0 223.136 223.136 223.136 -0.000 -0.000 -0.000 3/24696 50.0 139.229 139.229 139.229 -0.000 -0.000 -0.000 3/24696 60.0 98.201 98.201 98.201 -0.000 -0.000 -0.000 3/24696 70.0 74.956 74.956 74.956 -0.000 -0.000 -0.000 3/24696 80.0 60.395 60.395 60.395 -0.000 -0.000 -0.000 3/24696 90.0 50.565 50.565 50.565 -0.000 -0.000 -0.000 3/24696 100.0 43.534 43.534 43.534 -0.000 -0.000 -0.000 3/24696 110.0 38.272 38.272 38.272 -0.000 -0.000 -0.000 3/24696 120.0 34.190 34.190 34.190 -0.000 -0.000 -0.000 3/24696 130.0 30.930 30.930 30.930 -0.000 -0.000 -0.000 3/24696 140.0 28.264 28.264 28.264 -0.000 -0.000 -0.000 3/24696 150.0 26.041 26.041 26.041 -0.000 -0.000 -0.000 3/24696 160.0 24.158 24.158 24.158 -0.000 -0.000 -0.000 3/24696 170.0 22.541 22.541 22.541 -0.000 -0.000 -0.000 3/24696 180.0 21.135 21.135 21.135 -0.000 -0.000 -0.000 3/24696 190.0 19.901 19.901 19.901 -0.000 -0.000 -0.000 3/24696 200.0 18.809 18.809 18.809 -0.000 -0.000 -0.000 3/24696 210.0 17.834 17.834 17.834 -0.000 -0.000 -0.000 3/24696 220.0 16.959 16.959 16.959 -0.000 -0.000 -0.000 3/24696 230.0 16.168 16.168 16.168 -0.000 -0.000 -0.000 3/24696 240.0 15.450 15.450 15.450 -0.000 -0.000 -0.000 3/24696 250.0 14.795 14.795 14.795 -0.000 -0.000 -0.000 3/24696 260.0 14.195 14.195 14.195 -0.000 -0.000 -0.000 3/24696 270.0 13.642 13.642 13.642 -0.000 -0.000 -0.000 3/24696 280.0 13.132 13.132 13.132 -0.000 -0.000 -0.000 3/24696 290.0 12.660 12.660 12.660 -0.000 -0.000 -0.000 3/24696 300.0 12.221 12.221 12.221 -0.000 -0.000 -0.000 3/24696 310.0 11.812 11.812 11.812 -0.000 -0.000 -0.000 3/24696 320.0 11.430 11.430 11.430 -0.000 -0.000 -0.000 3/24696 330.0 11.072 11.072 11.072 -0.000 -0.000 -0.000 3/24696 340.0 10.737 10.737 10.737 -0.000 -0.000 -0.000 3/24696 350.0 10.421 10.421 10.421 -0.000 -0.000 -0.000 3/24696 360.0 10.124 10.124 10.124 -0.000 -0.000 -0.000 3/24696 370.0 9.844 9.844 9.844 -0.000 -0.000 -0.000 3/24696 380.0 9.579 9.579 9.579 -0.000 -0.000 -0.000 3/24696 390.0 9.328 9.328 9.328 -0.000 -0.000 -0.000 3/24696 400.0 9.090 9.090 9.090 -0.000 -0.000 -0.000 3/24696 410.0 8.864 8.864 8.864 -0.000 -0.000 -0.000 3/24696 420.0 8.649 8.649 8.649 -0.000 -0.000 -0.000 3/24696 430.0 8.444 8.444 8.444 -0.000 -0.000 -0.000 3/24696 440.0 8.249 8.249 8.249 -0.000 -0.000 -0.000 3/24696 450.0 8.063 8.063 8.063 -0.000 -0.000 -0.000 3/24696 460.0 7.885 7.885 7.885 -0.000 -0.000 -0.000 3/24696 470.0 7.715 7.715 7.715 -0.000 -0.000 -0.000 3/24696 480.0 7.552 7.552 7.552 -0.000 -0.000 -0.000 3/24696 490.0 7.396 7.396 7.396 -0.000 -0.000 -0.000 3/24696 500.0 7.246 7.246 7.246 -0.000 -0.000 -0.000 3/24696 510.0 7.102 7.102 7.102 -0.000 -0.000 -0.000 3/24696 520.0 6.964 6.964 6.964 -0.000 -0.000 -0.000 3/24696 530.0 6.831 6.831 6.831 -0.000 -0.000 -0.000 3/24696 540.0 6.703 6.703 6.703 -0.000 -0.000 -0.000 3/24696 550.0 6.580 6.580 6.580 -0.000 -0.000 -0.000 3/24696 560.0 6.462 6.462 6.462 -0.000 -0.000 -0.000 3/24696 570.0 6.347 6.347 6.347 -0.000 -0.000 -0.000 3/24696 580.0 6.237 6.237 6.237 -0.000 -0.000 -0.000 3/24696 590.0 6.130 6.130 6.130 -0.000 -0.000 -0.000 3/24696 600.0 6.027 6.027 6.027 -0.000 -0.000 -0.000 3/24696 610.0 5.928 5.928 5.928 -0.000 -0.000 -0.000 3/24696 620.0 5.832 5.832 5.832 -0.000 -0.000 -0.000 3/24696 630.0 5.738 5.738 5.738 -0.000 -0.000 -0.000 3/24696 640.0 5.648 5.648 5.648 -0.000 -0.000 -0.000 3/24696 650.0 5.561 5.561 5.561 -0.000 -0.000 -0.000 3/24696 660.0 5.476 5.476 5.476 -0.000 -0.000 -0.000 3/24696 670.0 5.394 5.394 5.394 -0.000 -0.000 -0.000 3/24696 680.0 5.314 5.314 5.314 -0.000 -0.000 -0.000 3/24696 690.0 5.237 5.237 5.237 -0.000 -0.000 -0.000 3/24696 700.0 5.161 5.161 5.161 -0.000 -0.000 -0.000 3/24696 710.0 5.088 5.088 5.088 -0.000 -0.000 -0.000 3/24696 720.0 5.017 5.017 5.017 -0.000 -0.000 -0.000 3/24696 730.0 4.948 4.948 4.948 -0.000 -0.000 -0.000 3/24696 740.0 4.881 4.881 4.881 -0.000 -0.000 -0.000 3/24696 750.0 4.816 4.816 4.816 -0.000 -0.000 -0.000 3/24696 760.0 4.752 4.752 4.752 -0.000 -0.000 -0.000 3/24696 770.0 4.690 4.690 4.690 -0.000 -0.000 -0.000 3/24696 780.0 4.630 4.630 4.630 -0.000 -0.000 -0.000 3/24696 790.0 4.571 4.571 4.571 -0.000 -0.000 -0.000 3/24696 800.0 4.514 4.514 4.514 -0.000 -0.000 -0.000 3/24696 810.0 4.458 4.458 4.458 -0.000 -0.000 -0.000 3/24696 820.0 4.403 4.403 4.403 -0.000 -0.000 -0.000 3/24696 830.0 4.350 4.350 4.350 -0.000 -0.000 -0.000 3/24696 840.0 4.298 4.298 4.298 -0.000 -0.000 -0.000 3/24696 850.0 4.247 4.247 4.247 -0.000 -0.000 -0.000 3/24696 860.0 4.198 4.198 4.198 -0.000 -0.000 -0.000 3/24696 870.0 4.149 4.149 4.149 -0.000 -0.000 -0.000 3/24696 880.0 4.102 4.102 4.102 -0.000 -0.000 -0.000 3/24696 890.0 4.056 4.056 4.056 -0.000 -0.000 -0.000 3/24696 900.0 4.011 4.011 4.011 -0.000 -0.000 -0.000 3/24696 910.0 3.966 3.966 3.966 -0.000 -0.000 -0.000 3/24696 920.0 3.923 3.923 3.923 -0.000 -0.000 -0.000 3/24696 930.0 3.881 3.881 3.881 -0.000 -0.000 -0.000 3/24696 940.0 3.840 3.840 3.840 -0.000 -0.000 -0.000 3/24696 950.0 3.799 3.799 3.799 -0.000 -0.000 -0.000 3/24696 960.0 3.759 3.759 3.759 -0.000 -0.000 -0.000 3/24696 970.0 3.721 3.721 3.721 -0.000 -0.000 -0.000 3/24696 980.0 3.683 3.683 3.683 -0.000 -0.000 -0.000 3/24696 990.0 3.645 3.645 3.645 -0.000 -0.000 -0.000 3/24696 1000.0 3.609 3.609 3.609 -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 2026-01-07 22:16:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|