# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/a9733eac-b739-43a2-9bd3-fe8ac1b692c4/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 ZrSnPt / F-43m (216) / materials id 961713](https://mdr.nims.go.jp/datasets/1086c60e-40bd-476c-8970-8f5cfb73f696) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-09 04:29:48]-------------------------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 3.163252495000000 3.163252495000000 b 3.163252495000000 0.000000000000000 3.163252495000000 c 3.163252495000000 3.163252495000000 0.000000000000000Atomic positions (fractional): *1 Zr 0.75000000000000 0.75000000000000 0.75000000000000 91.224 *2 Sn 0.25000000000000 0.25000000000000 0.25000000000000 118.710 *3 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.326504990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.326504990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.326504990000000Atomic positions (fractional): *1 Zr 0.25000000000000 0.25000000000000 0.75000000000000 91.224 > 1 2 Zr 0.25000000000000 0.75000000000000 0.25000000000000 91.224 > 1 3 Zr 0.75000000000000 0.25000000000000 0.25000000000000 91.224 > 1 4 Zr 0.75000000000000 0.75000000000000 0.75000000000000 91.224 > 1 *5 Sn 0.25000000000000 0.75000000000000 0.75000000000000 118.710 > 2 6 Sn 0.25000000000000 0.25000000000000 0.25000000000000 118.710 > 2 7 Sn 0.75000000000000 0.75000000000000 0.25000000000000 118.710 > 2 8 Sn 0.75000000000000 0.25000000000000 0.75000000000000 118.710 > 2 *9 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 3 10 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 > 3 11 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 3 12 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 3-------------------------------- super cell --------------------------------Lattice vectors: a 12.653009980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.653009980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.653009980000000Atomic positions (fractional): *1 Zr 0.12500000000000 0.12500000000000 0.37500000000000 91.224 > 1 2 Zr 0.62500000000000 0.12500000000000 0.37500000000000 91.224 > 1 3 Zr 0.12500000000000 0.62500000000000 0.37500000000000 91.224 > 1 4 Zr 0.62500000000000 0.62500000000000 0.37500000000000 91.224 > 1 5 Zr 0.12500000000000 0.12500000000000 0.87500000000000 91.224 > 1 6 Zr 0.62500000000000 0.12500000000000 0.87500000000000 91.224 > 1 7 Zr 0.12500000000000 0.62500000000000 0.87500000000000 91.224 > 1 8 Zr 0.62500000000000 0.62500000000000 0.87500000000000 91.224 > 1 9 Zr 0.12500000000000 0.37500000000000 0.12500000000000 91.224 > 1 10 Zr 0.62500000000000 0.37500000000000 0.12500000000000 91.224 > 1 11 Zr 0.12500000000000 0.87500000000000 0.12500000000000 91.224 > 1 12 Zr 0.62500000000000 0.87500000000000 0.12500000000000 91.224 > 1 13 Zr 0.12500000000000 0.37500000000000 0.62500000000000 91.224 > 1 14 Zr 0.62500000000000 0.37500000000000 0.62500000000000 91.224 > 1 15 Zr 0.12500000000000 0.87500000000000 0.62500000000000 91.224 > 1 16 Zr 0.62500000000000 0.87500000000000 0.62500000000000 91.224 > 1 17 Zr 0.37500000000000 0.12500000000000 0.12500000000000 91.224 > 1 18 Zr 0.87500000000000 0.12500000000000 0.12500000000000 91.224 > 1 19 Zr 0.37500000000000 0.62500000000000 0.12500000000000 91.224 > 1 20 Zr 0.87500000000000 0.62500000000000 0.12500000000000 91.224 > 1 21 Zr 0.37500000000000 0.12500000000000 0.62500000000000 91.224 > 1 22 Zr 0.87500000000000 0.12500000000000 0.62500000000000 91.224 > 1 23 Zr 0.37500000000000 0.62500000000000 0.62500000000000 91.224 > 1 24 Zr 0.87500000000000 0.62500000000000 0.62500000000000 91.224 > 1 25 Zr 0.37500000000000 0.37500000000000 0.37500000000000 91.224 > 1 26 Zr 0.87500000000000 0.37500000000000 0.37500000000000 91.224 > 1 27 Zr 0.37500000000000 0.87500000000000 0.37500000000000 91.224 > 1 28 Zr 0.87500000000000 0.87500000000000 0.37500000000000 91.224 > 1 29 Zr 0.37500000000000 0.37500000000000 0.87500000000000 91.224 > 1 30 Zr 0.87500000000000 0.37500000000000 0.87500000000000 91.224 > 1 31 Zr 0.37500000000000 0.87500000000000 0.87500000000000 91.224 > 1 32 Zr 0.87500000000000 0.87500000000000 0.87500000000000 91.224 > 1 *33 Sn 0.12500000000000 0.37500000000000 0.37500000000000 118.710 > 2 34 Sn 0.62500000000000 0.37500000000000 0.37500000000000 118.710 > 2 35 Sn 0.12500000000000 0.87500000000000 0.37500000000000 118.710 > 2 36 Sn 0.62500000000000 0.87500000000000 0.37500000000000 118.710 > 2 37 Sn 0.12500000000000 0.37500000000000 0.87500000000000 118.710 > 2 38 Sn 0.62500000000000 0.37500000000000 0.87500000000000 118.710 > 2 39 Sn 0.12500000000000 0.87500000000000 0.87500000000000 118.710 > 2 40 Sn 0.62500000000000 0.87500000000000 0.87500000000000 118.710 > 2 41 Sn 0.12500000000000 0.12500000000000 0.12500000000000 118.710 > 2 42 Sn 0.62500000000000 0.12500000000000 0.12500000000000 118.710 > 2 43 Sn 0.12500000000000 0.62500000000000 0.12500000000000 118.710 > 2 44 Sn 0.62500000000000 0.62500000000000 0.12500000000000 118.710 > 2 45 Sn 0.12500000000000 0.12500000000000 0.62500000000000 118.710 > 2 46 Sn 0.62500000000000 0.12500000000000 0.62500000000000 118.710 > 2 47 Sn 0.12500000000000 0.62500000000000 0.62500000000000 118.710 > 2 48 Sn 0.62500000000000 0.62500000000000 0.62500000000000 118.710 > 2 49 Sn 0.37500000000000 0.37500000000000 0.12500000000000 118.710 > 2 50 Sn 0.87500000000000 0.37500000000000 0.12500000000000 118.710 > 2 51 Sn 0.37500000000000 0.87500000000000 0.12500000000000 118.710 > 2 52 Sn 0.87500000000000 0.87500000000000 0.12500000000000 118.710 > 2 53 Sn 0.37500000000000 0.37500000000000 0.62500000000000 118.710 > 2 54 Sn 0.87500000000000 0.37500000000000 0.62500000000000 118.710 > 2 55 Sn 0.37500000000000 0.87500000000000 0.62500000000000 118.710 > 2 56 Sn 0.87500000000000 0.87500000000000 0.62500000000000 118.710 > 2 57 Sn 0.37500000000000 0.12500000000000 0.37500000000000 118.710 > 2 58 Sn 0.87500000000000 0.12500000000000 0.37500000000000 118.710 > 2 59 Sn 0.37500000000000 0.62500000000000 0.37500000000000 118.710 > 2 60 Sn 0.87500000000000 0.62500000000000 0.37500000000000 118.710 > 2 61 Sn 0.37500000000000 0.12500000000000 0.87500000000000 118.710 > 2 62 Sn 0.87500000000000 0.12500000000000 0.87500000000000 118.710 > 2 63 Sn 0.37500000000000 0.62500000000000 0.87500000000000 118.710 > 2 64 Sn 0.87500000000000 0.62500000000000 0.87500000000000 118.710 > 2 *65 Pt 0.25000000000000 0.00000000000000 0.00000000000000 195.084 > 3 66 Pt 0.75000000000000 0.00000000000000 0.00000000000000 195.084 > 3 67 Pt 0.25000000000000 0.50000000000000 0.00000000000000 195.084 > 3 68 Pt 0.75000000000000 0.50000000000000 0.00000000000000 195.084 > 3 69 Pt 0.25000000000000 0.00000000000000 0.50000000000000 195.084 > 3 70 Pt 0.75000000000000 0.00000000000000 0.50000000000000 195.084 > 3 71 Pt 0.25000000000000 0.50000000000000 0.50000000000000 195.084 > 3 72 Pt 0.75000000000000 0.50000000000000 0.50000000000000 195.084 > 3 73 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084 > 3 74 Pt 0.75000000000000 0.25000000000000 0.25000000000000 195.084 > 3 75 Pt 0.25000000000000 0.75000000000000 0.25000000000000 195.084 > 3 76 Pt 0.75000000000000 0.75000000000000 0.25000000000000 195.084 > 3 77 Pt 0.25000000000000 0.25000000000000 0.75000000000000 195.084 > 3 78 Pt 0.75000000000000 0.25000000000000 0.75000000000000 195.084 > 3 79 Pt 0.25000000000000 0.75000000000000 0.75000000000000 195.084 > 3 80 Pt 0.75000000000000 0.75000000000000 0.75000000000000 195.084 > 3 81 Pt 0.00000000000000 0.00000000000000 0.25000000000000 195.084 > 3 82 Pt 0.50000000000000 0.00000000000000 0.25000000000000 195.084 > 3 83 Pt 0.00000000000000 0.50000000000000 0.25000000000000 195.084 > 3 84 Pt 0.50000000000000 0.50000000000000 0.25000000000000 195.084 > 3 85 Pt 0.00000000000000 0.00000000000000 0.75000000000000 195.084 > 3 86 Pt 0.50000000000000 0.00000000000000 0.75000000000000 195.084 > 3 87 Pt 0.00000000000000 0.50000000000000 0.75000000000000 195.084 > 3 88 Pt 0.50000000000000 0.50000000000000 0.75000000000000 195.084 > 3 89 Pt 0.00000000000000 0.25000000000000 0.00000000000000 195.084 > 3 90 Pt 0.50000000000000 0.25000000000000 0.00000000000000 195.084 > 3 91 Pt 0.00000000000000 0.75000000000000 0.00000000000000 195.084 > 3 92 Pt 0.50000000000000 0.75000000000000 0.00000000000000 195.084 > 3 93 Pt 0.00000000000000 0.25000000000000 0.50000000000000 195.084 > 3 94 Pt 0.50000000000000 0.25000000000000 0.50000000000000 195.084 > 3 95 Pt 0.00000000000000 0.75000000000000 0.50000000000000 195.084 > 3 96 Pt 0.50000000000000 0.75000000000000 0.50000000000000 195.084 > 3----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 16.9489239 0.0000000 0.0000000 0.0000000 16.9489239 0.0000000 0.0000000 0.0000000 16.9489239-------------------------- Born effective charges -------------------------- 1 Zr 2.4451005 0.0000000 0.0000000 0.0000000 2.4451005 0.0000000 0.0000000 0.0000000 2.4451005 2 Sn 1.4542794 0.0000000 0.0000000 0.0000000 1.4542794 0.0000000 0.0000000 0.0000000 1.4542794 3 Pt -3.8993799 0.0000000 0.0000000 0.0000000 -3.8993799 0.0000000 0.0000000 0.0000000 -3.8993799----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 288/288Permutation basis: 1710/1710Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 85Number of blocks in projector: 85Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 51Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 34Use standard eigh solver.Tree of FC basis block matrices:- (85, 82), data: False|-- (34, 34), data: True|-- (51, 48), data: True-----Solver_atoms: 1 -- 96 / 96Time (Solver_compr_matrix_reshape): 0.004Solver_block: 80 / 80 - Time: 0.026Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.030--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (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 2026-01-09 04:29:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-09 04:29:52]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 2]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: F-43m (216)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.163252495000000 3.163252495000000 b 3.163252495000000 0.000000000000000 3.163252495000000 c 3.163252495000000 3.163252495000000 0.000000000000000Atomic positions (fractional): 1 Zr 0.75000000000000 0.75000000000000 0.75000000000000 91.224 2 Sn 0.25000000000000 0.25000000000000 0.25000000000000 118.710 3 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084-------------------------------- supercell ---------------------------------Lattice vectors: a 12.653009980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.653009980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.653009980000000Atomic positions (fractional): 1 Zr 0.12500000000000 0.12500000000000 0.37500000000000 91.224 > 1 2 Zr 0.62500000000000 0.12500000000000 0.37500000000000 91.224 > 1 3 Zr 0.12500000000000 0.62500000000000 0.37500000000000 91.224 > 1 4 Zr 0.62500000000000 0.62500000000000 0.37500000000000 91.224 > 1 5 Zr 0.12500000000000 0.12500000000000 0.87500000000000 91.224 > 1 6 Zr 0.62500000000000 0.12500000000000 0.87500000000000 91.224 > 1 7 Zr 0.12500000000000 0.62500000000000 0.87500000000000 91.224 > 1 8 Zr 0.62500000000000 0.62500000000000 0.87500000000000 91.224 > 1 9 Zr 0.12500000000000 0.37500000000000 0.12500000000000 91.224 > 1 10 Zr 0.62500000000000 0.37500000000000 0.12500000000000 91.224 > 1 11 Zr 0.12500000000000 0.87500000000000 0.12500000000000 91.224 > 1 12 Zr 0.62500000000000 0.87500000000000 0.12500000000000 91.224 > 1 13 Zr 0.12500000000000 0.37500000000000 0.62500000000000 91.224 > 1 14 Zr 0.62500000000000 0.37500000000000 0.62500000000000 91.224 > 1 15 Zr 0.12500000000000 0.87500000000000 0.62500000000000 91.224 > 1 16 Zr 0.62500000000000 0.87500000000000 0.62500000000000 91.224 > 1 17 Zr 0.37500000000000 0.12500000000000 0.12500000000000 91.224 > 1 18 Zr 0.87500000000000 0.12500000000000 0.12500000000000 91.224 > 1 19 Zr 0.37500000000000 0.62500000000000 0.12500000000000 91.224 > 1 20 Zr 0.87500000000000 0.62500000000000 0.12500000000000 91.224 > 1 21 Zr 0.37500000000000 0.12500000000000 0.62500000000000 91.224 > 1 22 Zr 0.87500000000000 0.12500000000000 0.62500000000000 91.224 > 1 23 Zr 0.37500000000000 0.62500000000000 0.62500000000000 91.224 > 1 24 Zr 0.87500000000000 0.62500000000000 0.62500000000000 91.224 > 1 25 Zr 0.37500000000000 0.37500000000000 0.37500000000000 91.224 > 1 26 Zr 0.87500000000000 0.37500000000000 0.37500000000000 91.224 > 1 27 Zr 0.37500000000000 0.87500000000000 0.37500000000000 91.224 > 1 28 Zr 0.87500000000000 0.87500000000000 0.37500000000000 91.224 > 1 29 Zr 0.37500000000000 0.37500000000000 0.87500000000000 91.224 > 1 30 Zr 0.87500000000000 0.37500000000000 0.87500000000000 91.224 > 1 31 Zr 0.37500000000000 0.87500000000000 0.87500000000000 91.224 > 1 32 Zr 0.87500000000000 0.87500000000000 0.87500000000000 91.224 > 1 33 Sn 0.12500000000000 0.37500000000000 0.37500000000000 118.710 > 33 34 Sn 0.62500000000000 0.37500000000000 0.37500000000000 118.710 > 33 35 Sn 0.12500000000000 0.87500000000000 0.37500000000000 118.710 > 33 36 Sn 0.62500000000000 0.87500000000000 0.37500000000000 118.710 > 33 37 Sn 0.12500000000000 0.37500000000000 0.87500000000000 118.710 > 33 38 Sn 0.62500000000000 0.37500000000000 0.87500000000000 118.710 > 33 39 Sn 0.12500000000000 0.87500000000000 0.87500000000000 118.710 > 33 40 Sn 0.62500000000000 0.87500000000000 0.87500000000000 118.710 > 33 41 Sn 0.12500000000000 0.12500000000000 0.12500000000000 118.710 > 33 42 Sn 0.62500000000000 0.12500000000000 0.12500000000000 118.710 > 33 43 Sn 0.12500000000000 0.62500000000000 0.12500000000000 118.710 > 33 44 Sn 0.62500000000000 0.62500000000000 0.12500000000000 118.710 > 33 45 Sn 0.12500000000000 0.12500000000000 0.62500000000000 118.710 > 33 46 Sn 0.62500000000000 0.12500000000000 0.62500000000000 118.710 > 33 47 Sn 0.12500000000000 0.62500000000000 0.62500000000000 118.710 > 33 48 Sn 0.62500000000000 0.62500000000000 0.62500000000000 118.710 > 33 49 Sn 0.37500000000000 0.37500000000000 0.12500000000000 118.710 > 33 50 Sn 0.87500000000000 0.37500000000000 0.12500000000000 118.710 > 33 51 Sn 0.37500000000000 0.87500000000000 0.12500000000000 118.710 > 33 52 Sn 0.87500000000000 0.87500000000000 0.12500000000000 118.710 > 33 53 Sn 0.37500000000000 0.37500000000000 0.62500000000000 118.710 > 33 54 Sn 0.87500000000000 0.37500000000000 0.62500000000000 118.710 > 33 55 Sn 0.37500000000000 0.87500000000000 0.62500000000000 118.710 > 33 56 Sn 0.87500000000000 0.87500000000000 0.62500000000000 118.710 > 33 57 Sn 0.37500000000000 0.12500000000000 0.37500000000000 118.710 > 33 58 Sn 0.87500000000000 0.12500000000000 0.37500000000000 118.710 > 33 59 Sn 0.37500000000000 0.62500000000000 0.37500000000000 118.710 > 33 60 Sn 0.87500000000000 0.62500000000000 0.37500000000000 118.710 > 33 61 Sn 0.37500000000000 0.12500000000000 0.87500000000000 118.710 > 33 62 Sn 0.87500000000000 0.12500000000000 0.87500000000000 118.710 > 33 63 Sn 0.37500000000000 0.62500000000000 0.87500000000000 118.710 > 33 64 Sn 0.87500000000000 0.62500000000000 0.87500000000000 118.710 > 33 65 Pt 0.25000000000000 0.00000000000000 0.00000000000000 195.084 > 65 66 Pt 0.75000000000000 0.00000000000000 0.00000000000000 195.084 > 65 67 Pt 0.25000000000000 0.50000000000000 0.00000000000000 195.084 > 65 68 Pt 0.75000000000000 0.50000000000000 0.00000000000000 195.084 > 65 69 Pt 0.25000000000000 0.00000000000000 0.50000000000000 195.084 > 65 70 Pt 0.75000000000000 0.00000000000000 0.50000000000000 195.084 > 65 71 Pt 0.25000000000000 0.50000000000000 0.50000000000000 195.084 > 65 72 Pt 0.75000000000000 0.50000000000000 0.50000000000000 195.084 > 65 73 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084 > 65 74 Pt 0.75000000000000 0.25000000000000 0.25000000000000 195.084 > 65 75 Pt 0.25000000000000 0.75000000000000 0.25000000000000 195.084 > 65 76 Pt 0.75000000000000 0.75000000000000 0.25000000000000 195.084 > 65 77 Pt 0.25000000000000 0.25000000000000 0.75000000000000 195.084 > 65 78 Pt 0.75000000000000 0.25000000000000 0.75000000000000 195.084 > 65 79 Pt 0.25000000000000 0.75000000000000 0.75000000000000 195.084 > 65 80 Pt 0.75000000000000 0.75000000000000 0.75000000000000 195.084 > 65 81 Pt 0.00000000000000 0.00000000000000 0.25000000000000 195.084 > 65 82 Pt 0.50000000000000 0.00000000000000 0.25000000000000 195.084 > 65 83 Pt 0.00000000000000 0.50000000000000 0.25000000000000 195.084 > 65 84 Pt 0.50000000000000 0.50000000000000 0.25000000000000 195.084 > 65 85 Pt 0.00000000000000 0.00000000000000 0.75000000000000 195.084 > 65 86 Pt 0.50000000000000 0.00000000000000 0.75000000000000 195.084 > 65 87 Pt 0.00000000000000 0.50000000000000 0.75000000000000 195.084 > 65 88 Pt 0.50000000000000 0.50000000000000 0.75000000000000 195.084 > 65 89 Pt 0.00000000000000 0.25000000000000 0.00000000000000 195.084 > 65 90 Pt 0.50000000000000 0.25000000000000 0.00000000000000 195.084 > 65 91 Pt 0.00000000000000 0.75000000000000 0.00000000000000 195.084 > 65 92 Pt 0.50000000000000 0.75000000000000 0.00000000000000 195.084 > 65 93 Pt 0.00000000000000 0.25000000000000 0.50000000000000 195.084 > 65 94 Pt 0.50000000000000 0.25000000000000 0.50000000000000 195.084 > 65 95 Pt 0.00000000000000 0.75000000000000 0.50000000000000 195.084 > 65 96 Pt 0.50000000000000 0.75000000000000 0.50000000000000 195.084 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 16.9489239 0.0000000 0.0000000 0.0000000 16.9489239 0.0000000 0.0000000 0.0000000 16.9489239-------------------------- Born effective charges -------------------------- 1 Zr 2.4451005 0.0000000 0.0000000 0.0000000 2.4451005 0.0000000 0.0000000 0.0000000 2.4451005 2 Sn 1.4542794 0.0000000 0.0000000 0.0000000 1.4542794 0.0000000 0.0000000 0.0000000 1.4542794 3 Pt -3.8993799 0.0000000 0.0000000 0.0000000 -3.8993799 0.0000000 0.0000000 0.0000000 -3.8993799----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 65, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000001 (yxz) 0.00000001 (yxz) 0.00000001 (yzx)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-09 04:29:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-09 04:29:54]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: 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 3.163252495000000 3.163252495000000 b 3.163252495000000 0.000000000000000 3.163252495000000 c 3.163252495000000 3.163252495000000 0.000000000000000Atomic positions (fractional): 1 Zr 0.75000000000000 0.75000000000000 0.75000000000000 91.224 2 Sn 0.25000000000000 0.25000000000000 0.25000000000000 118.710 3 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084-------------------------------- supercell ---------------------------------Lattice vectors: a 12.653009980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.653009980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.653009980000000Atomic positions (fractional): 1 Zr 0.12500000000000 0.12500000000000 0.37500000000000 91.224 > 1 2 Zr 0.62500000000000 0.12500000000000 0.37500000000000 91.224 > 1 3 Zr 0.12500000000000 0.62500000000000 0.37500000000000 91.224 > 1 4 Zr 0.62500000000000 0.62500000000000 0.37500000000000 91.224 > 1 5 Zr 0.12500000000000 0.12500000000000 0.87500000000000 91.224 > 1 6 Zr 0.62500000000000 0.12500000000000 0.87500000000000 91.224 > 1 7 Zr 0.12500000000000 0.62500000000000 0.87500000000000 91.224 > 1 8 Zr 0.62500000000000 0.62500000000000 0.87500000000000 91.224 > 1 9 Zr 0.12500000000000 0.37500000000000 0.12500000000000 91.224 > 1 10 Zr 0.62500000000000 0.37500000000000 0.12500000000000 91.224 > 1 11 Zr 0.12500000000000 0.87500000000000 0.12500000000000 91.224 > 1 12 Zr 0.62500000000000 0.87500000000000 0.12500000000000 91.224 > 1 13 Zr 0.12500000000000 0.37500000000000 0.62500000000000 91.224 > 1 14 Zr 0.62500000000000 0.37500000000000 0.62500000000000 91.224 > 1 15 Zr 0.12500000000000 0.87500000000000 0.62500000000000 91.224 > 1 16 Zr 0.62500000000000 0.87500000000000 0.62500000000000 91.224 > 1 17 Zr 0.37500000000000 0.12500000000000 0.12500000000000 91.224 > 1 18 Zr 0.87500000000000 0.12500000000000 0.12500000000000 91.224 > 1 19 Zr 0.37500000000000 0.62500000000000 0.12500000000000 91.224 > 1 20 Zr 0.87500000000000 0.62500000000000 0.12500000000000 91.224 > 1 21 Zr 0.37500000000000 0.12500000000000 0.62500000000000 91.224 > 1 22 Zr 0.87500000000000 0.12500000000000 0.62500000000000 91.224 > 1 23 Zr 0.37500000000000 0.62500000000000 0.62500000000000 91.224 > 1 24 Zr 0.87500000000000 0.62500000000000 0.62500000000000 91.224 > 1 25 Zr 0.37500000000000 0.37500000000000 0.37500000000000 91.224 > 1 26 Zr 0.87500000000000 0.37500000000000 0.37500000000000 91.224 > 1 27 Zr 0.37500000000000 0.87500000000000 0.37500000000000 91.224 > 1 28 Zr 0.87500000000000 0.87500000000000 0.37500000000000 91.224 > 1 29 Zr 0.37500000000000 0.37500000000000 0.87500000000000 91.224 > 1 30 Zr 0.87500000000000 0.37500000000000 0.87500000000000 91.224 > 1 31 Zr 0.37500000000000 0.87500000000000 0.87500000000000 91.224 > 1 32 Zr 0.87500000000000 0.87500000000000 0.87500000000000 91.224 > 1 33 Sn 0.12500000000000 0.37500000000000 0.37500000000000 118.710 > 33 34 Sn 0.62500000000000 0.37500000000000 0.37500000000000 118.710 > 33 35 Sn 0.12500000000000 0.87500000000000 0.37500000000000 118.710 > 33 36 Sn 0.62500000000000 0.87500000000000 0.37500000000000 118.710 > 33 37 Sn 0.12500000000000 0.37500000000000 0.87500000000000 118.710 > 33 38 Sn 0.62500000000000 0.37500000000000 0.87500000000000 118.710 > 33 39 Sn 0.12500000000000 0.87500000000000 0.87500000000000 118.710 > 33 40 Sn 0.62500000000000 0.87500000000000 0.87500000000000 118.710 > 33 41 Sn 0.12500000000000 0.12500000000000 0.12500000000000 118.710 > 33 42 Sn 0.62500000000000 0.12500000000000 0.12500000000000 118.710 > 33 43 Sn 0.12500000000000 0.62500000000000 0.12500000000000 118.710 > 33 44 Sn 0.62500000000000 0.62500000000000 0.12500000000000 118.710 > 33 45 Sn 0.12500000000000 0.12500000000000 0.62500000000000 118.710 > 33 46 Sn 0.62500000000000 0.12500000000000 0.62500000000000 118.710 > 33 47 Sn 0.12500000000000 0.62500000000000 0.62500000000000 118.710 > 33 48 Sn 0.62500000000000 0.62500000000000 0.62500000000000 118.710 > 33 49 Sn 0.37500000000000 0.37500000000000 0.12500000000000 118.710 > 33 50 Sn 0.87500000000000 0.37500000000000 0.12500000000000 118.710 > 33 51 Sn 0.37500000000000 0.87500000000000 0.12500000000000 118.710 > 33 52 Sn 0.87500000000000 0.87500000000000 0.12500000000000 118.710 > 33 53 Sn 0.37500000000000 0.37500000000000 0.62500000000000 118.710 > 33 54 Sn 0.87500000000000 0.37500000000000 0.62500000000000 118.710 > 33 55 Sn 0.37500000000000 0.87500000000000 0.62500000000000 118.710 > 33 56 Sn 0.87500000000000 0.87500000000000 0.62500000000000 118.710 > 33 57 Sn 0.37500000000000 0.12500000000000 0.37500000000000 118.710 > 33 58 Sn 0.87500000000000 0.12500000000000 0.37500000000000 118.710 > 33 59 Sn 0.37500000000000 0.62500000000000 0.37500000000000 118.710 > 33 60 Sn 0.87500000000000 0.62500000000000 0.37500000000000 118.710 > 33 61 Sn 0.37500000000000 0.12500000000000 0.87500000000000 118.710 > 33 62 Sn 0.87500000000000 0.12500000000000 0.87500000000000 118.710 > 33 63 Sn 0.37500000000000 0.62500000000000 0.87500000000000 118.710 > 33 64 Sn 0.87500000000000 0.62500000000000 0.87500000000000 118.710 > 33 65 Pt 0.25000000000000 0.00000000000000 0.00000000000000 195.084 > 65 66 Pt 0.75000000000000 0.00000000000000 0.00000000000000 195.084 > 65 67 Pt 0.25000000000000 0.50000000000000 0.00000000000000 195.084 > 65 68 Pt 0.75000000000000 0.50000000000000 0.00000000000000 195.084 > 65 69 Pt 0.25000000000000 0.00000000000000 0.50000000000000 195.084 > 65 70 Pt 0.75000000000000 0.00000000000000 0.50000000000000 195.084 > 65 71 Pt 0.25000000000000 0.50000000000000 0.50000000000000 195.084 > 65 72 Pt 0.75000000000000 0.50000000000000 0.50000000000000 195.084 > 65 73 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084 > 65 74 Pt 0.75000000000000 0.25000000000000 0.25000000000000 195.084 > 65 75 Pt 0.25000000000000 0.75000000000000 0.25000000000000 195.084 > 65 76 Pt 0.75000000000000 0.75000000000000 0.25000000000000 195.084 > 65 77 Pt 0.25000000000000 0.25000000000000 0.75000000000000 195.084 > 65 78 Pt 0.75000000000000 0.25000000000000 0.75000000000000 195.084 > 65 79 Pt 0.25000000000000 0.75000000000000 0.75000000000000 195.084 > 65 80 Pt 0.75000000000000 0.75000000000000 0.75000000000000 195.084 > 65 81 Pt 0.00000000000000 0.00000000000000 0.25000000000000 195.084 > 65 82 Pt 0.50000000000000 0.00000000000000 0.25000000000000 195.084 > 65 83 Pt 0.00000000000000 0.50000000000000 0.25000000000000 195.084 > 65 84 Pt 0.50000000000000 0.50000000000000 0.25000000000000 195.084 > 65 85 Pt 0.00000000000000 0.00000000000000 0.75000000000000 195.084 > 65 86 Pt 0.50000000000000 0.00000000000000 0.75000000000000 195.084 > 65 87 Pt 0.00000000000000 0.50000000000000 0.75000000000000 195.084 > 65 88 Pt 0.50000000000000 0.50000000000000 0.75000000000000 195.084 > 65 89 Pt 0.00000000000000 0.25000000000000 0.00000000000000 195.084 > 65 90 Pt 0.50000000000000 0.25000000000000 0.00000000000000 195.084 > 65 91 Pt 0.00000000000000 0.75000000000000 0.00000000000000 195.084 > 65 92 Pt 0.50000000000000 0.75000000000000 0.00000000000000 195.084 > 65 93 Pt 0.00000000000000 0.25000000000000 0.50000000000000 195.084 > 65 94 Pt 0.50000000000000 0.25000000000000 0.50000000000000 195.084 > 65 95 Pt 0.00000000000000 0.75000000000000 0.50000000000000 195.084 > 65 96 Pt 0.50000000000000 0.75000000000000 0.50000000000000 195.084 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 16.9489239 0.0000000 0.0000000 0.0000000 16.9489239 0.0000000 0.0000000 0.0000000 16.9489239-------------------------- Born effective charges -------------------------- 1 Zr 2.4451005 0.0000000 0.0000000 0.0000000 2.4451005 0.0000000 0.0000000 0.0000000 2.4451005 2 Sn 1.4542794 0.0000000 0.0000000 0.0000000 1.4542794 0.0000000 0.0000000 0.0000000 1.4542794 3 Pt -3.8993799 0.0000000 0.0000000 0.0000000 -3.8993799 0.0000000 0.0000000 0.0000000 -3.8993799----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000001 (yxz) 0.00000001 (yxz) 0.00000001 (yzx)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: 1.04, Number of G-points: 307, Lambda: 0.45Running 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: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 104Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 5.077 ( 0.000 0.000 -0.000) 0.000 5.077 ( -0.000 0.000 0.000) 0.000 5.077 ( -0.000 0.000 0.000) 0.000 5.820 ( -0.000 0.000 0.000) 0.000 5.820 ( 0.000 0.000 0.000) 0.000 5.820 ( 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: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.475 ( -14.005 14.005 14.005) 24.258 0.475 ( -14.005 14.005 14.005) 24.258 0.956 ( -27.695 27.695 27.695) 47.970 5.072 ( 0.311 -0.311 -0.311) 0.538 5.072 ( 0.311 -0.311 -0.311) 0.538 5.242 ( 1.969 -1.969 -1.969) 3.411 5.821 ( -0.081 0.081 0.081) 0.141 5.821 ( -0.081 0.081 0.081) 0.141 6.226 ( -1.384 1.384 1.384) 2.397======================= Grid point 2 (3/104) =======================q-point: ( 0.14 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.946 ( -13.735 13.735 13.735) 23.789 0.946 ( -13.735 13.735 13.735) 23.789 1.858 ( -25.297 25.297 25.297) 43.815 5.056 ( 0.674 -0.674 -0.674) 1.167 5.056 ( 0.674 -0.674 -0.674) 1.167 5.148 ( 3.401 -3.401 -3.401) 5.891 5.825 ( -0.124 0.124 0.124) 0.215 5.825 ( -0.124 0.124 0.124) 0.215 6.290 ( -2.249 2.249 2.249) 3.895======================= Grid point 3 (4/104) =======================q-point: ( 0.21 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.400 ( -12.937 12.937 12.937) 22.408 1.400 ( -12.937 12.937 12.937) 22.408 2.651 ( -21.250 21.250 21.250) 36.806 5.022 ( 3.832 -3.832 -3.832) 6.638 5.026 ( 1.110 -1.110 -1.110) 1.923 5.026 ( 1.110 -1.110 -1.110) 1.923 5.829 ( -0.115 0.115 0.115) 0.199 5.829 ( -0.115 0.115 0.115) 0.199 6.370 ( -2.404 2.404 2.404) 4.164======================= Grid point 4 (5/104) =======================q-point: ( 0.29 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.813 ( -11.311 11.311 11.311) 19.592 1.813 ( -11.311 11.311 11.311) 19.592 3.277 ( -15.401 15.401 15.401) 26.675 4.907 ( 2.683 -2.683 -2.683) 4.647 4.980 ( 1.537 -1.537 -1.537) 2.662 4.980 ( 1.537 -1.537 -1.537) 2.662 5.832 ( -0.078 0.078 0.078) 0.134 5.832 ( -0.078 0.078 0.078) 0.134 6.446 ( -1.954 1.954 1.954) 3.384======================= Grid point 5 (6/104) =======================q-point: ( 0.36 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.154 ( -8.627 8.627 8.627) 14.942 2.154 ( -8.627 8.627 8.627) 14.942 3.677 ( -8.100 8.100 8.100) 14.030 4.860 ( -0.089 0.089 0.089) 0.154 4.925 ( 1.683 -1.683 -1.683) 2.915 4.925 ( 1.683 -1.683 -1.683) 2.915 5.834 ( -0.044 0.044 0.044) 0.076 5.834 ( -0.044 0.044 0.044) 0.076 6.499 ( -1.200 1.200 1.200) 2.079======================= Grid point 6 (7/104) =======================q-point: ( 0.43 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.384 ( -4.765 4.765 4.765) 8.254 2.384 ( -4.765 4.765 4.765) 8.254 3.844 ( -2.404 2.404 2.404) 4.164 4.874 ( 1.177 -1.177 -1.177) 2.038 4.874 ( 1.177 -1.177 -1.177) 2.038 4.898 ( -1.584 1.584 1.584) 2.744 5.835 ( -0.021 0.021 0.021) 0.036 5.835 ( -0.021 0.021 0.021) 0.036 6.528 ( -0.500 0.500 0.500) 0.866======================= Grid point 7 (8/104) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.467 ( -0.000 0.000 0.000) 0.000 2.467 ( -0.000 0.000 0.000) 0.000 3.879 ( -0.000 0.000 0.000) 0.000 4.853 ( -0.000 0.000 0.000) 0.000 4.853 ( -0.000 0.000 0.000) 0.000 4.931 ( -0.000 0.000 0.000) 0.000 5.836 ( -0.000 0.000 0.000) 0.000 5.836 ( -0.000 0.000 0.000) 0.000 6.536 ( -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: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.598 ( -0.000 0.000 26.040) 26.040 0.598 ( -0.000 0.000 26.040) 26.040 1.046 ( -0.000 0.000 45.283) 45.283 5.038 ( 0.000 -0.000 -3.303) 3.303 5.038 ( 0.000 -0.000 -3.303) 3.303 5.228 ( 0.000 -0.000 -4.459) 4.459 5.872 ( -0.000 0.000 4.371) 4.371 5.872 ( -0.000 0.000 4.371) 4.371 6.194 ( 0.000 -0.000 -0.420) 0.420======================= Grid point 17 (10/104) =======================q-point: ( 0.14 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.926 ( -4.501 4.501 23.693) 24.533 0.960 ( -6.153 6.153 23.248) 24.823 1.742 ( -15.482 15.482 37.617) 43.525 4.999 ( -0.446 0.446 -4.541) 4.585 5.011 ( -1.103 1.103 -5.607) 5.820 5.165 ( 0.114 -0.114 -5.583) 5.585 5.857 ( 4.356 -4.356 4.468) 7.610 5.917 ( 1.130 -1.130 5.787) 6.004 6.246 ( -3.311 3.311 1.040) 4.797======================= Grid point 18 (11/104) =======================q-point: ( 0.21 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.320 ( -8.100 8.100 19.957) 23.011 1.371 ( -8.169 8.169 20.023) 23.116 2.498 ( -17.000 17.000 29.335) 37.929 4.938 ( 0.092 -0.092 -9.147) 9.148 4.956 ( -0.760 0.760 -5.449) 5.554 5.111 ( 0.091 -0.091 -3.603) 3.605 5.812 ( 3.061 -3.061 2.984) 5.258 5.949 ( 2.196 -2.196 6.438) 7.148 6.341 ( -2.958 2.958 2.702) 4.981======================= Grid point 19 (12/104) =======================q-point: ( 0.29 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.724 ( -8.886 8.886 16.874) 21.039 1.768 ( -8.292 8.292 16.794) 20.483 3.140 ( -14.238 14.238 20.667) 28.854 4.821 ( -0.154 0.154 -10.833) 10.835 4.910 ( -0.878 0.878 -5.982) 6.110 5.071 ( 0.784 -0.784 -1.858) 2.164 5.790 ( 1.426 -1.426 2.242) 3.016 5.962 ( 3.051 -3.051 6.258) 7.601 6.432 ( -2.027 2.027 3.317) 4.384======================= Grid point 20 (13/104) =======================q-point: ( 0.36 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.087 ( -7.519 7.519 13.957) 17.546 2.112 ( -6.958 6.958 13.117) 16.398 3.585 ( -9.027 9.027 10.936) 16.810 4.719 ( -2.131 2.131 -11.366) 11.759 4.862 ( -0.925 0.925 -5.974) 6.116 5.040 ( 1.127 -1.127 0.697) 1.740 5.796 ( 0.456 -0.456 2.461) 2.544 5.953 ( 3.523 -3.523 5.295) 7.270 6.503 ( -0.897 0.897 3.259) 3.497======================= Grid point 21 (14/104) =======================q-point: ( 0.43 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.363 ( -4.323 4.323 10.588) 12.227 2.364 ( -4.191 4.191 8.703) 10.530 3.799 ( -3.810 3.810 2.607) 5.986 4.659 ( -4.335 4.335 -12.646) 14.054 4.822 ( -1.229 1.229 -5.118) 5.405 5.045 ( 0.939 -0.939 4.321) 4.521 5.822 ( 0.178 -0.178 3.187) 3.197 5.924 ( 3.490 -3.490 3.719) 6.180 6.546 ( 0.183 -0.183 2.985) 2.996======================= Grid point 22 (15/104) =======================q-point: ( 0.50 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.485 ( -0.146 0.146 3.568) 3.574 2.508 ( 0.303 -0.303 6.460) 6.475 3.856 ( -1.315 1.315 -1.257) 2.244 4.623 ( -5.694 5.694 -13.513) 15.730 4.810 ( -2.017 2.017 -3.251) 4.325 5.074 ( 1.945 -1.945 5.395) 6.056 5.858 ( 0.307 -0.307 4.012) 4.036 5.881 ( 2.958 -2.958 1.783) 4.548 6.564 ( 1.012 -1.012 2.684) 3.042======================= Grid point 23 (16/104) =======================q-point: (-0.43 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.447 ( 4.433 -4.433 -1.598) 6.470 2.491 ( 5.384 -5.384 2.056) 7.887 3.844 ( 0.306 -0.306 -3.065) 3.095 4.615 ( -6.695 6.695 -12.575) 15.740 4.843 ( -2.878 2.878 -0.854) 4.159 5.064 ( 3.734 -3.734 4.320) 6.822 5.833 ( 2.046 -2.046 -0.228) 2.903 5.897 ( 0.693 -0.693 4.922) 5.019 6.562 ( 1.634 -1.634 2.129) 3.142======================= Grid point 24 (17/104) =======================q-point: (-0.36 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.257 ( 8.522 -8.522 -5.732) 13.346 2.320 ( 9.788 -9.788 -1.484) 13.922 3.745 ( 4.750 -4.750 -6.142) 9.102 4.643 ( -7.076 7.076 -10.038) 14.174 4.914 ( -3.027 3.027 1.187) 4.443 5.022 ( 3.305 -3.305 3.393) 5.776 5.786 ( 0.890 -0.890 -2.008) 2.370 5.935 ( 1.416 -1.416 5.842) 6.176 6.537 ( 2.219 -2.219 1.051) 3.310======================= Grid point 25 (18/104) =======================q-point: (-0.29 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.947 ( 11.637 -11.637 -8.204) 18.388 2.030 ( 13.128 -13.128 -3.386) 18.872 3.458 ( 12.777 -12.777 -10.222) 20.761 4.711 ( -7.397 7.397 -6.998) 12.586 4.995 ( -2.230 2.230 2.373) 3.946 5.011 ( 0.711 -0.711 3.083) 3.243 5.750 ( -0.367 0.367 -3.187) 3.229 5.962 ( 2.351 -2.351 6.384) 7.198 6.484 ( 2.757 -2.757 -0.413) 3.920======================= Grid point 26 (19/104) =======================q-point: (-0.21 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.560 ( 13.834 -13.834 -8.738) 21.427 1.664 ( 15.563 -15.563 -3.519) 22.289 2.946 ( 20.842 -20.842 -12.382) 31.971 4.809 ( -7.191 7.191 -5.430) 11.528 5.056 ( -1.321 1.321 3.269) 3.765 5.060 ( -0.944 0.944 2.528) 2.859 5.734 ( -1.465 1.465 -3.312) 3.906 5.971 ( 3.164 -3.164 6.205) 7.650 6.405 ( 3.011 -3.011 -1.771) 4.612======================= Grid point 27 (20/104) =======================q-point: (-0.14 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.139 ( 15.360 -15.360 -6.739) 22.744 1.259 ( 17.270 -17.270 -2.115) 24.514 2.264 ( 27.337 -27.337 -10.577) 40.081 4.904 ( -5.838 5.838 -3.819) 9.097 5.093 ( 0.119 -0.119 1.617) 1.626 5.134 ( -2.349 2.349 2.554) 4.190 5.743 ( -2.015 2.015 -2.127) 3.556 5.958 ( 3.554 -3.554 4.710) 6.887 6.316 ( 2.741 -2.741 -2.156) 4.436======================= Grid point 28 (21/104) =======================q-point: (-0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 427Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.736 ( 16.243 -16.243 -0.000) 22.972 0.844 ( 18.267 -18.267 -0.000) 25.833 1.518 ( 31.884 -31.884 -0.000) 45.091 4.991 ( -3.942 3.942 0.000) 5.575 5.094 ( 0.544 -0.544 -0.000) 0.769 5.205 ( -2.431 2.431 0.000) 3.439 5.775 ( -1.818 1.818 0.000) 2.572 5.910 ( 3.303 -3.303 -0.000) 4.672 6.247 ( 1.962 -1.962 -0.000) 2.774======================= Grid point 31 (22/104) =======================q-point: ( 0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.167 ( -0.000 0.000 24.212) 24.212 1.167 ( -0.000 0.000 24.212) 24.212 2.022 ( -0.000 0.000 40.706) 40.706 4.936 ( 0.000 -0.000 -5.624) 5.624 4.936 ( 0.000 -0.000 -5.624) 5.624 5.062 ( 0.000 -0.000 -10.358) 10.358 6.002 ( -0.000 0.000 6.777) 6.777 6.002 ( -0.000 0.000 6.777) 6.777 6.201 ( -0.000 0.000 1.441) 1.441======================= Grid point 32 (23/104) =======================q-point: ( 0.21 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.458 ( -2.360 2.360 22.846) 23.089 1.477 ( -3.745 3.745 22.160) 22.784 2.566 ( -8.649 8.649 34.342) 36.455 4.842 ( 1.209 -1.209 -9.731) 9.880 4.873 ( -0.526 0.526 -6.509) 6.551 4.980 ( -3.367 3.367 -10.076) 11.145 5.988 ( 5.916 -5.916 6.765) 10.759 6.066 ( 1.294 -1.294 7.111) 7.342 6.296 ( -4.028 4.028 3.565) 6.719======================= Grid point 33 (24/104) =======================q-point: ( 0.29 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.787 ( -4.791 4.791 20.645) 21.729 1.818 ( -5.352 5.352 19.178) 20.618 3.122 ( -9.856 9.856 24.985) 28.610 4.686 ( 0.546 -0.546 -13.317) 13.340 4.813 ( -1.003 1.003 -7.173) 7.312 4.962 ( -3.936 3.936 -8.530) 10.186 5.937 ( 5.383 -5.383 7.379) 10.602 6.101 ( 2.611 -2.611 6.759) 7.702 6.422 ( -2.890 2.890 4.509) 6.086======================= Grid point 34 (25/104) =======================q-point: ( 0.36 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.125 ( -5.411 5.411 18.045) 19.601 2.137 ( -5.215 5.215 15.670) 17.318 3.539 ( -7.041 7.041 14.055) 17.225 4.533 ( -1.172 1.172 -14.576) 14.670 4.758 ( -1.444 1.444 -7.470) 7.744 4.966 ( -4.014 4.014 -6.170) 8.383 5.917 ( 4.098 -4.098 8.001) 9.879 6.100 ( 3.763 -3.763 5.784) 7.860 6.523 ( -1.442 1.442 4.673) 5.099======================= Grid point 35 (26/104) =======================q-point: ( 0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.392 ( -3.458 3.458 11.549) 12.542 2.420 ( -3.751 3.751 15.136) 16.039 3.751 ( -3.171 3.171 3.760) 5.852 4.415 ( -3.204 3.204 -15.082) 15.748 4.714 ( -2.068 2.068 -7.072) 7.653 5.013 ( -4.313 4.313 -2.360) 6.541 5.928 ( 3.092 -3.092 8.107) 9.211 6.063 ( 4.531 -4.531 4.362) 7.751 6.592 ( -0.075 0.075 4.532) 4.533======================= Grid point 36 (27/104) =======================q-point: ( 0.50 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.540 ( -0.182 0.182 6.759) 6.763 2.617 ( 0.084 -0.084 11.538) 11.538 3.804 ( -1.389 1.389 -1.838) 2.690 4.337 ( -5.081 5.081 -15.025) 16.655 4.699 ( -3.135 3.135 -5.628) 7.164 5.091 ( -3.174 3.174 0.079) 4.490 5.954 ( 2.435 -2.435 7.379) 8.143 5.997 ( 4.756 -4.756 2.733) 7.260 6.630 ( 1.091 -1.091 4.284) 4.554======================= Grid point 37 (28/104) =======================q-point: (-0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.545 ( 4.048 -4.048 1.826) 6.009 2.664 ( 5.141 -5.141 7.111) 10.170 3.795 ( -0.904 0.904 -3.947) 4.149 4.314 ( -6.983 6.983 -12.836) 16.195 4.733 ( -4.427 4.427 -3.338) 7.095 5.136 ( -0.175 0.175 0.615) 0.663 5.914 ( 4.428 -4.428 1.128) 6.363 5.984 ( 1.630 -1.630 6.213) 6.627 6.640 ( 2.084 -2.084 3.728) 4.752======================= Grid point 38 (29/104) =======================q-point: (-0.36 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.403 ( 8.188 -8.188 -2.042) 11.759 2.550 ( 9.678 -9.678 2.911) 13.993 3.747 ( 1.121 -1.121 -5.220) 5.456 4.362 ( -8.008 8.008 -9.025) 14.482 4.819 ( -5.161 5.161 -1.108) 7.383 5.113 ( 2.457 -2.457 0.532) 3.515 5.827 ( 3.627 -3.627 -0.248) 5.135 6.022 ( 0.834 -0.834 5.311) 5.440 6.619 ( 2.994 -2.994 2.572) 4.954======================= Grid point 39 (30/104) =======================q-point: (-0.29 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.143 ( 11.541 -11.541 -3.899) 16.780 2.310 ( 12.867 -12.867 0.297) 18.199 3.597 ( 7.185 -7.185 -5.996) 11.799 4.463 ( -8.055 8.055 -5.506) 12.652 4.930 ( -4.795 4.795 0.356) 6.791 5.062 ( 2.010 -2.010 0.665) 2.920 5.750 ( 2.400 -2.400 -1.157) 3.586 6.061 ( 0.815 -0.815 4.570) 4.713 6.562 ( 3.762 -3.762 0.956) 5.406======================= Grid point 40 (31/104) =======================q-point: (-0.21 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.810 ( 13.956 -13.956 -3.348) 20.018 1.991 ( 14.991 -14.991 -0.501) 21.206 3.273 ( 15.898 -15.898 -4.908) 23.012 4.594 ( -7.588 7.588 -2.844) 11.102 5.031 ( -3.341 3.341 0.792) 4.791 5.053 ( -0.529 0.529 0.829) 1.117 5.699 ( 0.747 -0.747 -1.216) 1.611 6.081 ( 1.525 -1.525 3.227) 3.881 6.474 ( 4.156 -4.156 -0.393) 5.890======================= Grid point 41 (32/104) =======================q-point: (-0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 428Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.455 ( 15.377 -15.377 -0.000) 21.746 1.631 ( 16.422 -16.422 -0.000) 23.224 2.792 ( 23.408 -23.408 -0.000) 33.103 4.740 ( -6.778 6.778 0.000) 9.585 5.090 ( -1.341 1.341 0.000) 1.896 5.093 ( -2.194 2.194 0.000) 3.103 5.695 ( -1.021 1.021 0.000) 1.444 6.055 ( 2.569 -2.569 -0.000) 3.633 6.378 ( 3.811 -3.811 -0.000) 5.389======================= Grid point 46 (33/104) =======================q-point: ( 0.21 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.687 ( -0.000 0.000 21.759) 21.759 1.687 ( -0.000 0.000 21.759) 21.759 2.862 ( -0.000 0.000 33.277) 33.277 4.762 ( 0.000 -0.000 -15.945) 15.945 4.788 ( 0.000 -0.000 -7.419) 7.419 4.788 ( 0.000 -0.000 -7.419) 7.419 6.163 ( -0.000 0.000 7.218) 7.218 6.163 ( -0.000 0.000 7.218) 7.218 6.270 ( -0.000 0.000 4.694) 4.694======================= Grid point 47 (34/104) =======================q-point: ( 0.29 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.948 ( -1.997 1.997 20.436) 20.630 1.953 ( -2.378 2.378 19.848) 20.131 3.260 ( -4.031 4.031 26.588) 27.193 4.545 ( 1.473 -1.473 -16.288) 16.421 4.707 ( -0.641 0.641 -8.152) 8.202 4.757 ( -4.181 4.181 -9.358) 11.069 6.152 ( 5.529 -5.529 7.556) 10.873 6.226 ( 1.521 -1.521 6.746) 7.081 6.403 ( -3.821 3.821 5.683) 7.842======================= Grid point 48 (35/104) =======================q-point: ( 0.36 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.228 ( -3.213 3.213 17.032) 17.627 2.235 ( -3.608 3.608 18.795) 19.476 3.595 ( -3.259 3.259 16.456) 17.090 4.341 ( -0.118 0.118 -16.690) 16.691 4.635 ( -1.326 1.326 -8.575) 8.778 4.766 ( -5.656 5.656 -8.337) 11.553 6.121 ( 5.092 -5.092 8.505) 11.144 6.244 ( 3.087 -3.087 5.750) 7.219 6.538 ( -2.431 2.431 5.555) 6.533======================= Grid point 49 (36/104) =======================q-point: ( 0.43 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.468 ( -2.453 2.453 13.464) 13.904 2.521 ( -3.594 3.594 16.758) 17.512 3.758 ( -0.468 0.468 5.219) 5.261 4.180 ( -1.940 1.940 -15.968) 16.202 4.577 ( -2.171 2.171 -8.366) 8.912 4.834 ( -7.073 7.073 -5.107) 11.230 6.113 ( 4.314 -4.314 8.707) 10.632 6.216 ( 4.447 -4.447 4.398) 7.675 6.637 ( -0.962 0.962 5.181) 5.357======================= Grid point 50 (37/104) =======================q-point: ( 0.50 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.627 ( -0.091 0.091 9.119) 9.120 2.755 ( -1.137 1.137 14.192) 14.283 3.768 ( 0.368 -0.368 -1.672) 1.751 4.066 ( -3.605 3.605 -15.040) 15.880 4.551 ( -3.425 3.425 -7.073) 8.572 4.955 ( -6.992 6.992 -2.489) 10.197 6.115 ( 3.841 -3.841 7.702) 9.425 6.146 ( 5.346 -5.346 2.937) 8.111 6.699 ( 0.348 -0.348 4.690) 4.716======================= Grid point 51 (38/104) =======================q-point: (-0.43 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.667 ( 3.476 -3.476 4.413) 6.606 2.869 ( 3.801 -3.801 10.380) 11.689 3.729 ( -0.298 0.298 -4.534) 4.554 4.022 ( -6.336 6.336 -11.888) 14.887 4.579 ( -5.006 5.006 -4.691) 8.492 5.072 ( -4.829 4.829 -1.311) 6.953 6.046 ( 5.640 -5.640 1.591) 8.133 6.111 ( 3.314 -3.314 5.835) 7.484 6.727 ( 1.544 -1.544 3.918) 4.486======================= Grid point 53 (39/104) =======================q-point: (-0.36 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.572 ( 7.254 -7.254 0.660) 10.281 2.811 ( 8.977 -8.977 5.315) 13.763 3.689 ( -0.843 0.843 -4.819) 4.964 4.086 ( -8.350 8.350 -6.830) 13.642 4.669 ( -6.207 6.207 -2.177) 9.044 5.130 ( -1.123 1.123 -0.664) 1.721 5.933 ( 5.329 -5.329 0.525) 7.555 6.104 ( 2.003 -2.003 3.896) 4.817 6.716 ( 2.731 -2.731 2.661) 4.690======================= Grid point 54 (40/104) =======================q-point: (-0.29 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.367 ( 10.422 -10.422 -0.927) 14.767 2.605 ( 12.121 -12.121 1.480) 17.205 3.643 ( 1.636 -1.636 -2.932) 3.735 4.226 ( -8.663 8.663 -2.961) 12.604 4.799 ( -6.408 6.408 -0.508) 9.077 5.112 ( 1.834 -1.834 -0.195) 2.601 5.823 ( 4.459 -4.459 -0.098) 6.306 6.110 ( 0.545 -0.545 2.133) 2.268 6.663 ( 3.823 -3.823 1.111) 5.519======================= Grid point 55 (41/104) =======================q-point: (-0.21 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 427Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.097 ( 12.707 -12.707 -0.000) 17.971 2.316 ( 13.846 -13.846 -0.000) 19.581 3.521 ( 8.159 -8.159 -0.000) 11.538 4.401 ( -8.168 8.168 0.000) 11.551 4.933 ( -5.443 5.443 0.000) 7.698 5.068 ( 1.510 -1.510 -0.000) 2.136 5.736 ( 2.965 -2.965 -0.000) 4.194 6.116 ( 0.315 -0.315 -0.000) 0.445 6.573 ( 4.481 -4.481 -0.000) 6.337======================= Grid point 62 (42/104) =======================q-point: ( 0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.148 ( -0.000 0.000 19.047) 19.047 2.148 ( -0.000 0.000 19.047) 19.047 3.510 ( -0.000 0.000 23.894) 23.894 4.365 ( 0.000 -0.000 -18.612) 18.612 4.603 ( 0.000 -0.000 -8.903) 8.903 4.603 ( 0.000 -0.000 -8.903) 8.903 6.317 ( -0.000 0.000 6.241) 6.241 6.317 ( -0.000 0.000 6.241) 6.241 6.408 ( -0.000 0.000 7.254) 7.254======================= Grid point 63 (43/104) =======================q-point: ( 0.36 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.371 ( -1.349 1.349 17.085) 17.191 2.378 ( -1.967 1.967 17.579) 17.798 3.752 ( 0.007 -0.007 16.750) 16.750 4.149 ( 0.290 -0.290 -17.744) 17.749 4.509 ( -0.795 0.795 -9.299) 9.366 4.551 ( -4.272 4.272 -8.865) 10.728 6.318 ( 4.302 -4.302 6.869) 9.177 6.363 ( 1.768 -1.768 5.286) 5.848 6.542 ( -2.950 2.950 6.486) 7.712======================= Grid point 64 (44/104) =======================q-point: ( 0.43 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.581 ( -1.391 1.391 14.111) 14.247 2.628 ( -3.276 3.276 15.847) 16.510 3.843 ( 2.617 -2.617 3.652) 5.199 3.976 ( -0.825 0.825 -13.078) 13.130 4.433 ( -1.773 1.773 -9.025) 9.367 4.603 ( -7.548 7.548 -5.683) 12.093 6.301 ( 4.166 -4.166 7.022) 9.166 6.355 ( 3.532 -3.532 4.018) 6.410 6.665 ( -1.836 1.836 5.438) 6.026======================= Grid point 65 (45/104) =======================q-point: ( 0.50 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.737 ( 0.047 -0.047 10.104) 10.104 2.870 ( -2.910 2.910 13.796) 14.397 3.773 ( 0.902 -0.902 -4.993) 5.153 3.863 ( 0.531 -0.531 -9.537) 9.567 4.392 ( -3.131 3.131 -7.570) 8.770 4.743 ( -8.607 8.607 -2.880) 12.508 6.285 ( 3.985 -3.985 6.075) 8.287 6.296 ( 4.984 -4.984 2.661) 7.534 6.747 ( -0.627 0.627 4.349) 4.438======================= Grid point 66 (46/104) =======================q-point: ( 0.57 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.795 ( 2.754 -2.754 5.433) 6.685 3.046 ( 0.505 -0.505 11.061) 11.084 3.699 ( 2.406 -2.406 -4.362) 5.532 3.772 ( -4.563 4.563 -9.814) 11.746 4.411 ( -4.857 4.857 -4.825) 8.394 4.907 ( -7.828 7.828 -1.621) 11.189 6.195 ( 5.872 -5.872 1.442) 8.429 6.253 ( 4.007 -4.007 4.216) 7.063 6.791 ( 0.528 -0.528 3.107) 3.195======================= Grid point 67 (47/104) =======================q-point: (-0.36 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.735 ( 5.843 -5.843 1.579) 8.413 3.058 ( 7.011 -7.011 5.378) 11.279 3.617 ( -0.599 0.599 -4.137) 4.223 3.841 ( -7.642 7.642 -3.799) 11.456 4.501 ( -6.313 6.313 -1.882) 9.125 5.046 ( -5.347 5.347 -0.687) 7.593 6.070 ( 6.088 -6.088 0.515) 8.625 6.201 ( 3.535 -3.535 2.070) 5.411 6.792 ( 1.739 -1.739 1.598) 2.933======================= Grid point 68 (48/104) =======================q-point: (-0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 428Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.579 ( 8.485 -8.485 -0.000) 12.000 2.877 ( 10.776 -10.776 -0.000) 15.240 3.624 ( -1.300 1.300 0.000) 1.838 4.010 ( -8.811 8.811 0.000) 12.461 4.643 ( -6.879 6.879 0.000) 9.728 5.120 ( -1.369 1.369 0.000) 1.936 5.939 ( 5.628 -5.628 -0.000) 7.960 6.149 ( 2.013 -2.013 -0.000) 2.846 6.748 ( 2.956 -2.956 -0.000) 4.181======================= Grid point 77 (49/104) =======================q-point: ( 0.36 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.544 ( -0.000 0.000 15.808) 15.808 2.544 ( -0.000 0.000 15.808) 15.808 3.927 ( -0.000 0.000 3.102) 3.102 3.968 ( 0.000 -0.000 -5.579) 5.579 4.393 ( 0.000 -0.000 -9.502) 9.502 4.393 ( 0.000 -0.000 -9.502) 9.502 6.439 ( -0.000 0.000 4.433) 4.433 6.439 ( -0.000 0.000 4.433) 4.433 6.580 ( -0.000 0.000 7.538) 7.538======================= Grid point 78 (50/104) =======================q-point: ( 0.43 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.716 ( -0.500 0.500 13.177) 13.196 2.733 ( -2.017 2.017 13.599) 13.895 3.774 ( 0.027 -0.027 -13.806) 13.806 4.018 ( 4.287 -4.287 5.548) 8.218 4.299 ( -1.020 1.020 -8.847) 8.963 4.379 ( -6.589 6.589 -5.319) 10.730 6.447 ( 2.781 -2.781 4.323) 5.844 6.460 ( 1.979 -1.979 3.285) 4.316 6.684 ( -1.711 1.711 5.695) 6.188======================= Grid point 79 (51/104) =======================q-point: ( 0.50 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.850 ( 0.132 -0.132 9.108) 9.110 2.935 ( -3.439 3.439 10.712) 11.764 3.648 ( -0.918 0.918 -9.809) 9.895 3.917 ( 5.694 -5.694 -1.332) 8.162 4.247 ( -2.385 2.385 -6.800) 7.591 4.520 ( -8.439 8.439 -1.756) 12.064 6.424 ( 3.298 -3.298 3.671) 5.936 6.424 ( 3.847 -3.847 2.029) 5.806 6.771 ( -1.209 1.209 3.628) 4.011======================= Grid point 80 (52/104) =======================q-point: ( 0.57 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.904 ( 1.857 -1.857 4.093) 4.864 3.117 ( -3.353 3.353 6.917) 8.386 3.600 ( -2.532 2.532 -5.557) 6.611 3.758 ( 5.890 -5.890 -2.531) 8.705 4.261 ( -4.086 4.086 -3.363) 6.686 4.701 ( -8.757 8.757 -0.908) 12.418 6.336 ( 5.277 -5.277 0.881) 7.514 6.377 ( 3.736 -3.736 2.076) 5.677 6.820 ( -0.403 0.403 1.758) 1.848======================= Grid point 81 (53/104) =======================q-point: (-0.36 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 427Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.859 ( 3.987 -3.987 -0.000) 5.639 3.197 ( 1.146 -1.146 -0.000) 1.621 3.601 ( 1.451 -1.451 -0.000) 2.052 3.680 ( -3.512 3.512 0.000) 4.966 4.353 ( -5.574 5.574 0.000) 7.882 4.888 ( -7.978 7.978 0.000) 11.283 6.211 ( 6.053 -6.053 -0.000) 8.560 6.301 ( 4.032 -4.032 -0.000) 5.702 6.828 ( 0.589 -0.589 -0.000) 0.833======================= Grid point 92 (54/104) =======================q-point: ( 0.43 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.846 ( -0.000 0.000 10.376) 10.376 2.846 ( -0.000 0.000 10.376) 10.376 3.635 ( 0.000 -0.000 -10.324) 10.324 4.177 ( -0.000 0.000 6.537) 6.537 4.194 ( 0.000 -0.000 -7.404) 7.404 4.194 ( 0.000 -0.000 -7.404) 7.404 6.515 ( -0.000 0.000 2.266) 2.266 6.515 ( -0.000 0.000 2.266) 2.266 6.725 ( -0.000 0.000 4.807) 4.807======================= Grid point 93 (55/104) =======================q-point: ( 0.50 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.938 ( 0.112 -0.112 5.621) 5.624 2.964 ( -2.153 2.153 5.881) 6.623 3.548 ( -0.275 0.275 -5.415) 5.429 4.033 ( 5.614 -5.614 -1.808) 8.143 4.140 ( -1.295 1.295 -4.249) 4.626 4.338 ( -6.740 6.740 0.348) 9.538 6.510 ( 2.100 -2.100 1.105) 3.169 6.511 ( 1.885 -1.885 1.405) 3.013 6.779 ( -0.950 0.950 2.313) 2.675======================= Grid point 94 (56/104) =======================q-point: (-0.43 -0.57 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 428Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.960 ( 0.858 -0.858 -0.000) 1.214 3.068 ( -3.835 3.835 0.000) 5.423 3.530 ( -0.995 0.995 0.000) 1.407 3.888 ( 6.346 -6.346 -0.000) 8.974 4.162 ( -2.787 2.787 0.000) 3.942 4.505 ( -8.039 8.039 0.000) 11.368 6.447 ( 3.960 -3.960 -0.000) 5.601 6.465 ( 2.949 -2.949 -0.000) 4.171 6.814 ( -0.931 0.931 0.000) 1.317======================= Grid point 110 (57/104) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.973 ( -0.000 0.000 0.000) 0.000 2.973 ( 0.000 0.000 0.000) 0.000 3.514 ( -0.000 0.000 0.000) 0.000 4.101 ( -0.000 0.000 0.000) 0.000 4.101 ( -0.000 0.000 0.000) 0.000 4.249 ( -0.000 0.000 0.000) 0.000 6.540 ( -0.000 0.000 0.000) 0.000 6.540 ( -0.000 0.000 0.000) 0.000 6.782 ( -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: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.207 ( -0.000 5.673 22.800) 23.495 1.306 ( -0.000 11.401 21.374) 24.225 2.282 ( -0.000 19.875 33.967) 39.354 4.870 ( 0.000 -4.767 -6.778) 8.286 5.021 ( 0.000 5.791 -5.980) 8.324 5.093 ( 0.000 1.421 -7.691) 7.821 5.835 ( 0.000 -9.622 5.735) 11.201 6.015 ( -0.000 1.144 5.770) 5.883 6.291 ( -0.000 4.363 2.593) 5.075======================= Grid point 237 (59/104) =======================q-point: ( 0.29 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.555 ( -4.426 7.864 20.034) 21.973 1.676 ( -1.226 12.243 18.995) 22.632 2.884 ( -6.788 17.345 26.242) 32.180 4.740 ( -2.943 -5.596 -8.918) 10.933 4.976 ( 3.560 5.072 -8.123) 10.217 5.052 ( -2.076 2.384 -6.141) 6.907 5.798 ( -0.158 -8.313 5.927) 10.211 6.063 ( 3.839 0.333 5.514) 6.727 6.387 ( -1.666 3.734 3.885) 5.640======================= Grid point 238 (60/104) =======================q-point: ( 0.36 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.917 ( -6.016 7.992 16.917) 19.653 2.029 ( -1.571 11.596 16.356) 20.111 3.379 ( -7.933 11.532 16.587) 21.704 4.610 ( -4.722 -5.149 -10.677) 12.760 4.901 ( 2.397 4.718 -8.728) 10.207 5.037 ( -0.976 2.091 -3.655) 4.322 5.790 ( -0.628 -5.676 5.926) 8.230 6.067 ( 5.226 -0.894 5.017) 7.299 6.486 ( -0.726 2.953 4.230) 5.210======================= Grid point 239 (61/104) =======================q-point: ( 0.43 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.236 ( -5.130 6.295 13.308) 15.590 2.331 ( -0.396 9.568 13.392) 16.464 3.681 ( -6.076 4.816 6.575) 10.166 4.498 ( -7.164 -4.018 -11.544) 14.168 4.829 ( 0.642 3.254 -9.041) 9.630 5.054 ( -0.201 3.283 0.356) 3.309 5.814 ( -0.723 -3.169 5.535) 6.419 6.042 ( 5.834 -1.795 4.461) 7.560 6.561 ( 0.875 2.055 4.027) 4.605======================= Grid point 240 (62/104) =======================q-point: ( 0.50 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.458 ( -1.902 3.394 8.648) 9.483 2.542 ( 2.402 5.690 10.090) 11.830 3.797 ( -3.803 0.888 0.037) 3.906 4.425 ( -9.896 -2.470 -12.024) 15.768 4.764 ( -1.913 1.371 -7.923) 8.266 5.111 ( 0.843 3.247 2.689) 4.300 5.852 ( -0.500 -1.289 3.962) 4.197 6.002 ( 6.399 -1.622 4.658) 8.079 6.604 ( 2.260 1.050 3.638) 4.410======================= Grid point 241 (63/104) =======================q-point: (-0.43 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 693Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.538 ( 3.139 0.000 3.139) 4.439 2.620 ( 6.266 -0.000 6.266) 8.861 3.819 ( -2.400 0.000 -2.400) 3.394 4.398 ( -11.661 0.000 -11.661) 16.491 4.736 ( -5.161 0.000 -5.161) 7.299 5.143 ( 2.263 -0.000 2.263) 3.200 5.873 ( 0.778 0.000 0.778) 1.100 5.979 ( 6.323 0.000 6.323) 8.942 6.617 ( 3.131 0.000 3.131) 4.428======================= Grid point 252 (64/104) =======================q-point: ( 0.29 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.712 ( -0.000 2.917 21.497) 21.694 1.780 ( -0.000 7.864 20.331) 21.799 2.999 ( -0.000 10.860 28.718) 30.702 4.668 ( 0.000 -4.755 -11.737) 12.664 4.848 ( 0.000 4.275 -9.297) 10.232 4.888 ( 0.000 5.569 -9.094) 10.664 5.991 ( 0.000 -10.133 7.674) 12.711 6.158 ( -0.000 -0.557 6.626) 6.649 6.375 ( -0.000 4.931 4.803) 6.884======================= Grid point 253 (65/104) =======================q-point: ( 0.36 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.004 ( -3.064 4.331 19.207) 19.926 2.097 ( -0.512 8.965 18.003) 20.118 3.407 ( -3.595 7.821 19.471) 21.289 4.484 ( -1.763 -3.617 -13.891) 14.462 4.766 ( 1.182 3.643 -9.940) 10.652 4.889 ( -2.360 7.253 -7.468) 10.675 5.966 ( 0.700 -9.181 8.302) 12.398 6.196 ( 3.314 -1.699 6.040) 7.096 6.492 ( -1.151 3.735 5.226) 6.526======================= Grid point 254 (66/104) =======================q-point: ( 0.43 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.294 ( -3.723 4.146 15.939) 16.885 2.392 ( -0.189 8.479 15.671) 17.819 3.668 ( -3.568 2.549 8.712) 9.753 4.321 ( -3.884 -2.115 -14.628) 15.282 4.685 ( -0.620 2.591 -10.064) 10.411 4.940 ( -2.079 9.229 -4.252) 10.372 5.957 ( 0.196 -7.907 7.984) 11.238 6.189 ( 5.192 -2.415 5.613) 8.018 6.593 ( -0.044 2.480 5.029) 5.608======================= Grid point 255 (67/104) =======================q-point: ( 0.50 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.519 ( -1.439 2.549 11.348) 11.719 2.635 ( 1.313 5.788 13.519) 14.765 3.758 ( -2.525 -0.460 0.581) 2.631 4.198 ( -6.277 -0.658 -14.454) 15.772 4.618 ( -3.387 1.287 -9.341) 10.019 5.040 ( -1.265 9.786 -1.209) 9.941 5.953 ( -0.620 -7.554 5.786) 9.535 6.160 ( 6.872 -1.659 5.868) 9.187 6.660 ( 1.376 1.203 4.609) 4.958======================= Grid point 256 (68/104) =======================q-point: ( 0.57 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.626 ( 2.845 -0.112 6.090) 6.723 2.777 ( 4.803 0.606 10.429) 11.497 3.761 ( -2.087 -0.237 -2.977) 3.644 4.129 ( -8.746 1.604 -13.148) 15.872 4.592 ( -6.938 0.550 -6.989) 9.863 5.137 ( 0.363 6.671 -0.004) 6.681 5.926 ( -0.830 -6.722 2.471) 7.210 6.135 ( 8.003 0.089 6.285) 10.176 6.693 ( 2.499 -0.146 4.053) 4.764======================= Grid point 257 (69/104) =======================q-point: (-0.36 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.587 ( 7.729 -3.401 1.355) 8.552 2.764 ( 9.166 -5.367 6.037) 12.218 3.742 ( -1.265 0.761 -4.223) 4.474 4.144 ( -10.893 4.111 -9.625) 15.106 4.632 ( -9.956 0.284 -3.843) 10.676 5.167 ( 2.062 0.604 0.133) 2.153 5.884 ( 0.763 -3.382 0.330) 3.483 6.123 ( 7.459 1.527 5.588) 9.444 6.692 ( 3.364 -1.526 3.148) 4.853======================= Grid point 258 (70/104) =======================q-point: (-0.29 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.415 ( 12.088 -6.413 -1.615) 13.779 2.599 ( 12.556 -9.540 2.221) 15.925 3.699 ( 2.080 -0.267 -4.208) 4.702 4.240 ( -11.634 5.182 -5.737) 13.968 4.726 ( -11.405 -0.424 -1.297) 11.486 5.117 ( 2.047 -4.408 -0.099) 4.861 5.840 ( 4.049 0.534 -0.414) 4.105 6.130 ( 5.515 2.562 4.289) 7.441 6.653 ( 4.149 -2.811 1.774) 5.316======================= Grid point 259 (71/104) =======================q-point: (-0.21 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.150 ( 15.513 -8.419 -2.100) 17.775 2.334 ( 15.065 -11.587 0.293) 19.007 3.565 ( 9.587 -5.455 -3.178) 11.480 4.384 ( -11.253 5.470 -2.656) 12.791 4.837 ( -11.356 -1.910 0.127) 11.517 5.047 ( -0.795 -5.325 -0.234) 5.389 5.800 ( 6.496 3.931 -0.394) 7.603 6.145 ( 4.342 2.526 2.656) 5.682 6.576 ( 4.768 -3.814 0.345) 6.116======================= Grid point 260 (72/104) =======================q-point: (-0.14 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.845 ( 18.190 -8.945 -0.000) 20.270 2.016 ( 17.160 -12.374 -0.000) 21.156 3.280 ( 18.951 -12.612 -0.000) 22.764 4.553 ( -10.132 5.648 0.000) 11.600 4.935 ( -10.390 -3.021 0.000) 10.821 5.019 ( -4.364 -4.630 -0.000) 6.363 5.781 ( 7.053 7.007 0.000) 9.942 6.135 ( 4.497 1.332 -0.000) 4.690 6.475 ( 4.822 -4.233 -0.000) 6.416======================= Grid point 267 (73/104) =======================q-point: ( 0.36 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.169 ( -0.000 2.030 18.922) 19.031 2.216 ( -0.000 5.750 18.115) 19.006 3.553 ( -0.000 3.217 19.934) 20.192 4.335 ( 0.000 -2.215 -16.947) 17.091 4.628 ( 0.000 1.988 -9.847) 10.045 4.695 ( 0.000 7.629 -8.230) 11.222 6.169 ( 0.000 -9.069 7.814) 11.971 6.303 ( -0.000 -1.348 6.025) 6.174 6.499 ( -0.000 4.454 5.993) 7.467======================= Grid point 268 (74/104) =======================q-point: ( 0.43 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.410 ( -1.723 2.623 16.621) 16.914 2.482 ( -0.521 6.619 16.011) 17.333 3.743 ( -0.534 -0.972 10.033) 10.094 4.134 ( -1.434 -1.097 -16.122) 16.223 4.537 ( -1.035 1.406 -10.427) 10.572 4.736 ( -1.900 11.602 -5.770) 13.097 6.150 ( 0.331 -9.241 7.559) 11.943 6.327 ( 3.412 -1.985 5.424) 6.708 6.616 ( -0.757 3.167 5.573) 6.455======================= Grid point 269 (75/104) =======================q-point: ( 0.50 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.620 ( -0.500 2.007 12.665) 12.833 2.733 ( -0.680 5.732 14.429) 15.541 3.775 ( 0.172 -3.240 0.929) 3.375 3.984 ( -3.238 -0.225 -14.128) 14.496 4.456 ( -3.877 0.396 -10.000) 10.732 4.859 ( -2.031 13.886 -2.874) 14.325 6.118 ( -0.337 -10.162 5.803) 11.708 6.314 ( 5.804 -1.399 5.273) 7.965 6.706 ( 0.208 1.807 4.841) 5.172======================= Grid point 270 (76/104) =======================q-point: ( 0.57 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.737 ( 2.644 0.038 7.814) 8.250 2.931 ( 1.722 2.254 12.362) 12.684 3.727 ( -0.107 -2.304 -2.859) 3.673 3.882 ( -5.313 1.444 -12.650) 13.796 4.421 ( -7.730 -0.054 -7.724) 10.927 5.009 ( -1.039 13.048 -1.434) 13.168 6.054 ( -0.761 -11.087 3.167) 11.556 6.288 ( 7.514 -0.080 4.958) 9.003 6.760 ( 1.337 0.431 3.948) 4.191======================= Grid point 271 (77/104) =======================q-point: (-0.36 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.732 ( 6.630 -2.789 3.241) 7.889 2.993 ( 6.926 -4.157 8.076) 11.422 3.671 ( -0.596 0.258 -4.673) 4.718 3.881 ( -9.143 4.492 -7.782) 12.819 4.461 ( -10.997 0.349 -4.302) 11.813 5.126 ( 0.766 8.863 -0.663) 8.921 5.966 ( -0.665 -9.613 1.154) 9.704 6.253 ( 8.359 1.033 3.730) 9.211 6.774 ( 2.371 -1.012 2.783) 3.794======================= Grid point 272 (78/104) =======================q-point: (-0.29 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.606 ( 10.405 -5.543 0.354) 11.794 2.869 ( 11.079 -9.238 2.737) 14.683 3.653 ( -0.462 2.251 -2.733) 3.571 3.997 ( -11.213 5.745 -3.204) 13.000 4.570 ( -12.537 0.646 -1.452) 12.638 5.163 ( 2.440 1.590 -0.202) 2.919 5.889 ( 0.795 -5.027 0.114) 5.091 6.212 ( 7.633 2.213 2.039) 8.204 6.745 ( 3.409 -2.430 1.330) 4.392======================= Grid point 273 (79/104) =======================q-point: (-0.21 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.395 ( 13.348 -7.565 -0.000) 15.343 2.626 ( 13.357 -11.048 -0.000) 17.334 3.644 ( 2.986 0.185 -0.000) 2.992 4.175 ( -11.683 5.715 0.000) 13.006 4.710 ( -12.518 -0.060 0.000) 12.518 5.114 ( 2.055 -4.427 -0.000) 4.881 5.835 ( 4.099 0.116 -0.000) 4.101 6.180 ( 5.535 3.099 0.000) 6.343 6.674 ( 4.350 -3.536 -0.000) 5.606======================= Grid point 282 (80/104) =======================q-point: ( 0.43 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.562 ( -0.000 1.586 15.691) 15.771 2.593 ( -0.000 4.227 15.121) 15.701 3.879 ( -0.000 -3.879 5.828) 7.001 3.959 ( 0.000 -0.489 -12.326) 12.336 4.401 ( 0.000 0.558 -10.209) 10.224 4.526 ( -0.000 10.933 -6.217) 12.577 6.329 ( 0.000 -7.946 5.972) 9.940 6.423 ( -0.000 -1.349 4.495) 4.693 6.637 ( -0.000 3.341 5.993) 6.861======================= Grid point 283 (81/104) =======================q-point: ( 0.50 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.742 ( 0.316 1.570 12.301) 12.405 2.814 ( -1.645 5.013 13.129) 14.150 3.768 ( -0.509 -0.755 -11.516) 11.552 3.898 ( 1.431 -5.385 0.277) 5.579 4.302 ( -3.167 -0.454 -9.909) 10.413 4.638 ( -1.644 14.923 -2.849) 15.281 6.290 ( 0.013 -9.606 4.654) 10.675 6.434 ( 3.375 -1.261 3.865) 5.284 6.735 ( -0.406 2.357 4.694) 5.268======================= Grid point 284 (82/104) =======================q-point: ( 0.57 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.853 ( 2.234 0.273 7.589) 7.916 3.027 ( -1.651 4.448 10.962) 11.945 3.673 ( -2.911 1.082 -8.492) 9.042 3.783 ( 3.652 -5.679 -3.519) 7.613 4.254 ( -7.522 -1.068 -7.227) 10.486 4.810 ( -1.619 15.726 -1.476) 15.878 6.213 ( -0.192 -11.524 2.678) 11.832 6.412 ( 5.636 -0.464 3.152) 6.474 6.800 ( 0.329 1.235 3.189) 3.435======================= Grid point 285 (83/104) =======================q-point: (-0.36 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.862 ( 5.124 -1.807 2.947) 6.182 3.165 ( 2.204 0.030 7.030) 7.367 3.638 ( 2.273 -2.212 -5.102) 6.007 3.679 ( -5.804 2.562 -3.502) 7.247 4.291 ( -11.008 -0.473 -3.189) 11.471 4.983 ( -0.687 14.301 -0.647) 14.332 6.100 ( -0.404 -12.299 0.987) 12.346 6.366 ( 7.376 0.339 1.791) 7.598 6.826 ( 1.261 0.003 1.607) 2.043======================= Grid point 287 (84/104) =======================q-point: (-0.29 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.769 ( 8.088 -3.897 -0.000) 8.978 3.097 ( 8.423 -7.165 -0.000) 11.058 3.599 ( -0.554 1.946 0.000) 2.023 3.795 ( -9.563 5.340 0.000) 10.953 4.410 ( -12.595 0.447 0.000) 12.603 5.117 ( 0.982 9.587 0.000) 9.637 5.979 ( -0.514 -10.383 -0.000) 10.395 6.295 ( 8.332 1.218 -0.000) 8.421 6.807 ( 2.315 -1.312 -0.000) 2.661======================= Grid point 298 (85/104) =======================q-point: ( 0.50 0.43 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.858 ( -0.000 0.929 9.850) 9.893 2.887 ( -0.000 3.564 10.422) 11.014 3.637 ( 0.000 0.158 -10.044) 10.045 4.003 ( 0.000 -7.497 0.701) 7.530 4.184 ( 0.000 -0.937 -8.287) 8.340 4.438 ( -0.000 13.633 -1.545) 13.720 6.430 ( 0.000 -7.106 2.933) 7.688 6.502 ( -0.000 -1.021 2.376) 2.586 6.755 ( -0.000 2.136 4.031) 4.561======================= Grid point 299 (86/104) =======================q-point: ( 0.57 0.43 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.942 ( 1.331 0.358 4.875) 5.067 3.046 ( -2.232 5.008 6.276) 8.333 3.560 ( -0.952 0.709 -5.253) 5.386 3.888 ( 4.939 -7.014 -0.974) 8.633 4.124 ( -6.047 -2.070 -4.809) 7.999 4.601 ( -1.341 15.420 -0.662) 15.492 6.359 ( 0.148 -9.728 1.477) 9.841 6.494 ( 2.987 -0.806 1.377) 3.386 6.813 ( -0.148 1.752 1.916) 2.600======================= Grid point 300 (87/104) =======================q-point: (-0.36 -0.57 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.942 ( 3.153 -0.694 -0.000) 3.228 3.171 ( -2.323 4.795 0.000) 5.328 3.562 ( -2.635 1.823 0.000) 3.204 3.736 ( 5.672 -6.809 -0.000) 8.862 4.166 ( -9.546 -1.609 0.000) 9.681 4.793 ( -1.385 16.056 0.000) 16.116 6.243 ( 0.035 -11.814 -0.000) 11.814 6.449 ( 5.381 -0.289 -0.000) 5.388 6.838 ( 0.392 1.012 0.000) 1.085======================= Grid point 315 (88/104) =======================q-point: (-0.43 -0.50 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 399Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.976 ( -0.000 0.248 0.000) 0.248 3.017 ( -0.000 3.824 0.000) 3.824 3.519 ( -0.000 0.392 0.000) 0.392 3.999 ( 0.000 -6.349 0.000) 6.349 4.076 ( 0.000 -2.094 0.000) 2.094 4.428 ( -0.000 12.845 0.000) 12.845 6.462 ( 0.000 -6.811 0.000) 6.811 6.529 ( 0.000 -0.872 0.000) 0.872 6.803 ( -0.000 1.658 0.000) 1.658======================= Grid point 476 (89/104) =======================q-point: ( 0.43 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.249 ( -0.000 5.133 17.242) 17.990 2.392 ( -0.000 9.438 15.896) 18.486 3.622 ( -0.000 2.279 11.005) 11.238 4.274 ( 0.000 -3.284 -14.334) 14.705 4.679 ( 0.000 2.189 -11.769) 11.970 4.917 ( -0.000 10.993 -4.224) 11.776 5.958 ( 0.000 -8.825 7.833) 11.799 6.253 ( -0.000 -2.983 5.753) 6.480 6.591 ( -0.000 3.809 5.297) 6.524======================= Grid point 477 (90/104) =======================q-point: ( 0.50 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.491 ( -0.775 4.451 14.371) 15.065 2.661 ( 0.703 8.878 13.734) 16.369 3.706 ( -1.524 -2.211 3.183) 4.164 4.093 ( -2.507 -2.822 -13.890) 14.393 4.564 ( -1.249 0.889 -12.493) 12.587 5.024 ( -0.293 12.091 -1.066) 12.141 5.941 ( -0.324 -7.977 5.521) 9.706 6.271 ( 2.639 -2.784 6.367) 7.434 6.684 ( 0.594 2.915 4.713) 5.573======================= Grid point 478 (91/104) =======================q-point: ( 0.57 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 1376Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.671 ( 1.239 2.524 10.219) 10.599 2.872 ( 3.250 6.148 11.555) 13.486 3.706 ( -2.465 -2.575 -1.107) 3.733 3.959 ( -5.555 -2.218 -12.537) 13.891 4.460 ( -4.269 0.103 -11.630) 12.389 5.145 ( 0.263 8.571 0.553) 8.593 5.910 ( -0.534 -5.815 2.300) 6.276 6.281 ( 4.547 -1.424 6.845) 8.340 6.745 ( 1.836 1.553 3.890) 4.573======================= Grid point 479 (92/104) =======================q-point: (-0.36 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 693Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.738 ( 5.365 0.000 5.365) 7.587 2.959 ( 7.875 0.000 7.875) 11.137 3.697 ( -2.594 0.000 -2.594) 3.668 3.902 ( -9.584 0.000 -9.584) 13.554 4.416 ( -8.439 0.000 -8.439) 11.934 5.200 ( 0.864 -0.000 0.864) 1.221 5.890 ( 0.091 0.000 0.091) 0.129 6.287 ( 6.087 0.000 6.087) 8.609 6.765 ( 2.965 -0.000 2.965) 4.194======================= Grid point 492 (93/104) =======================q-point: ( 0.50 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.612 ( -0.000 2.804 14.612) 14.879 2.726 ( -0.000 7.305 13.583) 15.423 3.777 ( 0.000 -4.829 2.501) 5.438 3.943 ( 0.000 -1.157 -13.355) 13.405 4.410 ( 0.000 0.144 -12.016) 12.017 4.839 ( -0.000 15.578 -2.634) 15.799 6.114 ( 0.000 -10.594 5.724) 12.042 6.382 ( -0.000 -2.155 5.271) 5.695 6.708 ( -0.000 2.914 4.954) 5.747======================= Grid point 493 (94/104) =======================q-point: ( 0.57 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.781 ( 1.070 1.820 10.740) 10.945 2.951 ( 0.206 6.764 11.889) 13.680 3.716 ( -0.688 -3.906 -3.261) 5.134 3.808 ( -1.244 -2.468 -8.994) 9.409 4.285 ( -3.424 -0.823 -11.761) 12.277 5.001 ( -0.022 15.640 -0.987) 15.672 6.041 ( -0.309 -11.405 3.351) 11.891 6.404 ( 2.614 -1.248 4.901) 5.693 6.783 ( 0.604 1.865 3.877) 4.345======================= Grid point 494 (95/104) =======================q-point: ( 0.64 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.858 ( 4.225 0.154 5.951) 7.300 3.113 ( 3.575 2.474 9.401) 10.357 3.660 ( -1.147 -2.293 -2.720) 3.738 3.714 ( -4.214 0.014 -8.325) 9.331 4.226 ( -8.685 -0.888 -8.279) 12.031 5.148 ( 0.849 11.351 -0.167) 11.384 5.950 ( -0.561 -9.425 1.257) 9.525 6.405 ( 4.631 -0.171 3.770) 5.974 6.821 ( 1.657 0.503 2.617) 3.138======================= Grid point 495 (96/104) =======================q-point: (-0.29 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.822 ( 8.279 -1.788 1.930) 8.687 3.098 ( 9.033 -5.548 3.684) 11.223 3.635 ( -0.935 2.345 -2.226) 3.366 3.751 ( -9.628 2.974 -3.313) 10.608 4.277 ( -12.651 -0.285 -3.354) 13.091 5.210 ( 1.549 1.266 0.158) 2.007 5.892 ( -0.068 -2.101 0.072) 2.103 6.380 ( 6.237 0.864 2.065) 6.626 6.815 ( 2.743 -0.945 1.261) 3.163======================= Grid point 496 (97/104) =======================q-point: (-0.21 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.685 ( 11.917 -3.522 -0.000) 12.426 2.910 ( 11.691 -8.714 -0.000) 14.582 3.673 ( -0.142 4.175 0.000) 4.178 3.895 ( -12.245 3.264 0.000) 12.672 4.410 ( -13.610 -0.057 0.000) 13.610 5.148 ( 0.898 -8.776 -0.000) 8.822 5.904 ( 2.241 5.408 0.000) 5.854 6.333 ( 6.900 2.017 -0.000) 7.189 6.767 ( 3.818 -2.236 -0.000) 4.424======================= Grid point 507 (98/104) =======================q-point: ( 0.57 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.883 ( 0.000 1.194 8.657) 8.739 3.001 ( -0.000 6.266 10.380) 12.125 3.639 ( 0.000 -0.136 -8.902) 8.903 3.838 ( -0.000 -7.121 -0.162) 7.123 4.151 ( 0.000 -1.800 -10.121) 10.280 4.796 ( -0.000 17.411 -1.215) 17.453 6.211 ( 0.000 -11.838 2.852) 12.177 6.476 ( 0.000 -1.061 2.901) 3.089 6.805 ( 0.000 2.049 3.279) 3.866======================= Grid point 508 (99/104) =======================q-point: ( 0.64 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.951 ( 2.310 0.354 3.948) 4.588 3.176 ( -0.369 5.902 6.704) 8.940 3.577 ( -2.231 0.713 -4.532) 5.101 3.726 ( 3.690 -6.797 -1.531) 7.884 4.070 ( -6.963 -2.223 -5.925) 9.410 4.984 ( 0.221 16.956 -0.436) 16.963 6.092 ( -0.198 -12.922 1.138) 12.974 6.479 ( 2.486 -0.452 1.664) 3.026 6.848 ( 0.602 1.203 1.594) 2.086======================= Grid point 509 (100/104) =======================q-point: (-0.29 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.927 ( 5.390 -0.708 -0.000) 5.436 3.241 ( 4.050 -0.037 -0.000) 4.050 3.612 ( -4.933 2.548 0.000) 5.552 3.617 ( 1.296 -2.442 -0.000) 2.764 4.125 ( -11.576 -1.397 0.000) 11.660 5.145 ( 1.096 12.284 0.000) 12.333 5.965 ( -0.518 -10.534 -0.000) 10.547 6.447 ( 4.597 0.186 -0.000) 4.601 6.852 ( 1.589 0.122 -0.000) 1.593======================= Grid point 522 (101/104) =======================q-point: (-0.36 -0.50 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 399Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.983 ( -0.000 0.392 0.000) 0.392 3.137 ( -0.000 6.489 0.000) 6.489 3.531 ( -0.000 0.649 0.000) 0.649 3.837 ( 0.000 -7.824 0.000) 7.824 4.016 ( 0.000 -2.875 0.000) 2.875 4.782 ( -0.000 17.688 0.000) 17.688 6.243 ( 0.000 -12.200 0.000) 12.200 6.509 ( 0.000 -0.710 0.000) 0.710 6.844 ( -0.000 1.706 0.000) 1.706======================= Grid point 713 (102/104) =======================q-point: ( 0.64 0.43 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.908 ( -0.000 0.989 7.200) 7.268 3.153 ( -0.000 6.505 9.516) 11.527 3.624 ( 0.000 -1.287 -5.454) 5.604 3.693 ( -0.000 -5.208 -3.240) 6.133 4.118 ( 0.000 -0.787 -11.510) 11.537 5.158 ( -0.000 11.721 0.093) 11.722 5.944 ( 0.000 -9.250 1.288) 9.340 6.457 ( 0.000 -0.649 3.733) 3.789 6.841 ( 0.000 1.102 2.550) 2.778======================= Grid point 714 (103/104) =======================q-point: (-0.29 0.43 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 693Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.955 ( 3.140 0.000 3.140) 4.441 3.261 ( 4.591 0.000 4.591) 6.493 3.585 ( -3.234 0.000 -3.234) 4.573 3.632 ( -0.563 -0.000 -0.563) 0.797 4.042 ( -6.741 -0.000 -6.741) 9.533 5.232 ( 0.462 -0.000 0.462) 0.653 5.892 ( 0.039 0.000 0.039) 0.055 6.474 ( 2.051 0.000 2.051) 2.901 6.862 ( 1.178 -0.000 1.178) 1.666======================= Grid point 729 (104/104) =======================q-point: (-0.29 -0.50 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.34e-04 3.39e-05 Number of triplets: 399Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.991 ( -0.000 0.208 0.000) 0.208 3.284 ( -0.000 5.269 0.000) 5.269 3.544 ( -0.000 0.384 0.000) 0.384 3.670 ( 0.000 -5.738 0.000) 5.738 3.963 ( 0.000 -1.415 0.000) 1.415 5.158 ( -0.000 12.711 0.000) 12.711 5.959 ( 0.000 -10.465 0.000) 10.465 6.499 ( 0.000 -0.231 0.000) 0.231 6.872 ( -0.000 0.679 0.000) 0.679=================== 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 2789.459 2789.459 2789.459 0.000 -0.000 -0.000 3/24696 20.0 1425.668 1425.668 1425.668 0.000 -0.000 -0.000 3/24696 30.0 549.560 549.560 549.560 0.000 -0.000 -0.000 3/24696 40.0 270.535 270.535 270.535 0.000 -0.000 -0.000 3/24696 50.0 165.265 165.265 165.265 0.000 -0.000 -0.000 3/24696 60.0 116.207 116.207 116.207 0.000 -0.000 -0.000 3/24696 70.0 89.325 89.325 89.325 0.000 -0.000 -0.000 3/24696 80.0 72.761 72.761 72.761 0.000 -0.000 -0.000 3/24696 90.0 61.639 61.639 61.639 0.000 -0.000 -0.000 3/24696 100.0 53.674 53.674 53.674 0.000 -0.000 -0.000 3/24696 110.0 47.685 47.685 47.685 0.000 -0.000 -0.000 3/24696 120.0 43.006 43.006 43.006 0.000 -0.000 -0.000 3/24696 130.0 39.240 39.240 39.240 0.000 -0.000 -0.000 3/24696 140.0 36.136 36.136 36.136 0.000 -0.000 -0.000 3/24696 150.0 33.527 33.527 33.527 0.000 -0.000 -0.000 3/24696 160.0 31.299 31.299 31.299 0.000 -0.000 -0.000 3/24696 170.0 29.370 29.370 29.370 0.000 -0.000 -0.000 3/24696 180.0 27.682 27.682 27.682 0.000 -0.000 -0.000 3/24696 190.0 26.190 26.190 26.190 0.000 -0.000 -0.000 3/24696 200.0 24.860 24.860 24.860 0.000 -0.000 -0.000 3/24696 210.0 23.667 23.667 23.667 0.000 -0.000 -0.000 3/24696 220.0 22.589 22.589 22.589 0.000 -0.000 -0.000 3/24696 230.0 21.610 21.610 21.610 0.000 -0.000 -0.000 3/24696 240.0 20.716 20.716 20.716 0.000 -0.000 -0.000 3/24696 250.0 19.896 19.896 19.896 0.000 -0.000 -0.000 3/24696 260.0 19.142 19.142 19.142 0.000 -0.000 -0.000 3/24696 270.0 18.444 18.444 18.444 0.000 -0.000 -0.000 3/24696 280.0 17.798 17.798 17.798 0.000 -0.000 -0.000 3/24696 290.0 17.197 17.197 17.197 0.000 -0.000 -0.000 3/24696 300.0 16.636 16.636 16.636 0.000 -0.000 -0.000 3/24696 310.0 16.112 16.112 16.112 0.000 -0.000 -0.000 3/24696 320.0 15.621 15.621 15.621 0.000 -0.000 -0.000 3/24696 330.0 15.160 15.160 15.160 0.000 -0.000 -0.000 3/24696 340.0 14.725 14.725 14.725 0.000 -0.000 -0.000 3/24696 350.0 14.316 14.316 14.316 0.000 -0.000 -0.000 3/24696 360.0 13.929 13.929 13.929 0.000 -0.000 -0.000 3/24696 370.0 13.563 13.563 13.563 0.000 -0.000 -0.000 3/24696 380.0 13.217 13.217 13.217 0.000 -0.000 -0.000 3/24696 390.0 12.887 12.887 12.887 0.000 -0.000 -0.000 3/24696 400.0 12.575 12.575 12.575 0.000 -0.000 -0.000 3/24696 410.0 12.277 12.277 12.277 0.000 -0.000 -0.000 3/24696 420.0 11.993 11.993 11.993 0.000 -0.000 -0.000 3/24696 430.0 11.722 11.722 11.722 0.000 -0.000 -0.000 3/24696 440.0 11.464 11.464 11.464 0.000 -0.000 -0.000 3/24696 450.0 11.216 11.216 11.216 0.000 -0.000 -0.000 3/24696 460.0 10.980 10.980 10.980 0.000 -0.000 -0.000 3/24696 470.0 10.753 10.753 10.753 0.000 -0.000 -0.000 3/24696 480.0 10.536 10.536 10.536 0.000 -0.000 -0.000 3/24696 490.0 10.327 10.327 10.327 0.000 -0.000 -0.000 3/24696 500.0 10.126 10.126 10.126 0.000 -0.000 -0.000 3/24696 510.0 9.934 9.934 9.934 0.000 -0.000 -0.000 3/24696 520.0 9.748 9.748 9.748 0.000 -0.000 -0.000 3/24696 530.0 9.569 9.569 9.569 0.000 -0.000 -0.000 3/24696 540.0 9.397 9.397 9.397 0.000 -0.000 -0.000 3/24696 550.0 9.231 9.231 9.231 0.000 -0.000 -0.000 3/24696 560.0 9.071 9.071 9.071 0.000 -0.000 -0.000 3/24696 570.0 8.917 8.917 8.917 0.000 -0.000 -0.000 3/24696 580.0 8.767 8.767 8.767 0.000 -0.000 -0.000 3/24696 590.0 8.623 8.623 8.623 0.000 -0.000 -0.000 3/24696 600.0 8.483 8.483 8.483 0.000 -0.000 -0.000 3/24696 610.0 8.348 8.348 8.348 0.000 -0.000 -0.000 3/24696 620.0 8.217 8.217 8.217 0.000 -0.000 -0.000 3/24696 630.0 8.090 8.090 8.090 0.000 -0.000 -0.000 3/24696 640.0 7.967 7.967 7.967 0.000 -0.000 -0.000 3/24696 650.0 7.848 7.848 7.848 0.000 -0.000 -0.000 3/24696 660.0 7.732 7.732 7.732 0.000 -0.000 -0.000 3/24696 670.0 7.620 7.620 7.620 0.000 -0.000 -0.000 3/24696 680.0 7.510 7.510 7.510 0.000 -0.000 -0.000 3/24696 690.0 7.404 7.404 7.404 0.000 -0.000 -0.000 3/24696 700.0 7.301 7.301 7.301 0.000 -0.000 -0.000 3/24696 710.0 7.201 7.201 7.201 0.000 -0.000 -0.000 3/24696 720.0 7.104 7.104 7.104 0.000 -0.000 -0.000 3/24696 730.0 7.009 7.009 7.009 0.000 -0.000 -0.000 3/24696 740.0 6.917 6.917 6.917 0.000 -0.000 -0.000 3/24696 750.0 6.827 6.827 6.827 0.000 -0.000 -0.000 3/24696 760.0 6.739 6.739 6.739 0.000 -0.000 -0.000 3/24696 770.0 6.654 6.654 6.654 0.000 -0.000 -0.000 3/24696 780.0 6.571 6.571 6.571 0.000 -0.000 -0.000 3/24696 790.0 6.489 6.489 6.489 0.000 -0.000 -0.000 3/24696 800.0 6.410 6.410 6.410 0.000 -0.000 -0.000 3/24696 810.0 6.333 6.333 6.333 0.000 -0.000 -0.000 3/24696 820.0 6.258 6.258 6.258 0.000 -0.000 -0.000 3/24696 830.0 6.184 6.184 6.184 0.000 -0.000 -0.000 3/24696 840.0 6.112 6.112 6.112 0.000 -0.000 -0.000 3/24696 850.0 6.042 6.042 6.042 0.000 -0.000 -0.000 3/24696 860.0 5.973 5.973 5.973 0.000 -0.000 -0.000 3/24696 870.0 5.906 5.906 5.906 0.000 -0.000 -0.000 3/24696 880.0 5.841 5.841 5.841 0.000 -0.000 -0.000 3/24696 890.0 5.776 5.776 5.776 0.000 -0.000 -0.000 3/24696 900.0 5.714 5.714 5.714 0.000 -0.000 -0.000 3/24696 910.0 5.652 5.652 5.652 0.000 -0.000 -0.000 3/24696 920.0 5.592 5.592 5.592 0.000 -0.000 -0.000 3/24696 930.0 5.533 5.533 5.533 0.000 -0.000 -0.000 3/24696 940.0 5.476 5.476 5.476 0.000 -0.000 -0.000 3/24696 950.0 5.419 5.419 5.419 0.000 -0.000 -0.000 3/24696 960.0 5.364 5.364 5.364 0.000 -0.000 -0.000 3/24696 970.0 5.310 5.310 5.310 0.000 -0.000 -0.000 3/24696 980.0 5.257 5.257 5.257 0.000 -0.000 -0.000 3/24696 990.0 5.205 5.205 5.205 0.000 -0.000 -0.000 3/24696 1000.0 5.154 5.154 5.154 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 2026-01-09 04:30:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|