# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/b794bbe7-aca4-427f-a215-ea1d25981371/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 RbLiSe / P4/nmm (129) / materials id 9250](https://mdr.nims.go.jp/datasets/d6d69344-b866-4296-a5bb-a754c035c3b6) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 23:15:33]-------------------------Compiled with OpenMP support (max 32 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: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/nmm (129)Number of symmetry operations in supercell: 288------------------------------ primitive cell ------------------------------Lattice vectors: a 4.574513439999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.574513439999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.452102150000000Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 *3 Se 0.50000000000000 0.00000000000000 0.18028565195314 78.960 4 Se 0.00000000000000 0.50000000000000 0.81971434804685 78.960 *5 Rb 0.00000000000000 0.50000000000000 0.33880764661728 85.468 6 Rb 0.50000000000000 0.00000000000000 0.66119235338272 85.468-------------------------------- unit cell ---------------------------------Lattice vectors: a 4.574513439999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.574513439999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.452102150000000Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 2 *3 Se 0.50000000000000 0.00000000000000 0.18028565195314 78.960 > 3 4 Se 0.00000000000000 0.50000000000000 0.81971434804685 78.960 > 4 *5 Rb 0.00000000000000 0.50000000000000 0.33880764661728 85.468 > 5 6 Rb 0.50000000000000 0.00000000000000 0.66119235338272 85.468 > 6-------------------------------- super cell --------------------------------Lattice vectors: a 13.723540319999996 0.000000000000000 0.000000000000000 b 0.000000000000000 13.723540319999996 0.000000000000000 c 0.000000000000000 0.000000000000000 14.904204300000000Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 1 4 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 1 5 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 1 7 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 1 8 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 1 9 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 1 10 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 11 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 1 12 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 1 13 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 1 14 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 1 15 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 1 16 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 1 17 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 1 18 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 1 19 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 2 20 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 2 21 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 2 22 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 2 23 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 2 24 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 2 25 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 2 26 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 2 27 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 2 28 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 2 29 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 2 30 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 2 31 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 2 32 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 2 33 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 2 34 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 2 35 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 2 36 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 2 *37 Se 0.16666666666667 0.00000000000000 0.09014282597657 78.960 > 3 38 Se 0.50000000000000 0.00000000000000 0.09014282597657 78.960 > 3 39 Se 0.83333333333333 0.00000000000000 0.09014282597657 78.960 > 3 40 Se 0.16666666666667 0.33333333333333 0.09014282597657 78.960 > 3 41 Se 0.50000000000000 0.33333333333333 0.09014282597657 78.960 > 3 42 Se 0.83333333333333 0.33333333333333 0.09014282597657 78.960 > 3 43 Se 0.16666666666667 0.66666666666667 0.09014282597657 78.960 > 3 44 Se 0.50000000000000 0.66666666666667 0.09014282597657 78.960 > 3 45 Se 0.83333333333333 0.66666666666667 0.09014282597657 78.960 > 3 46 Se 0.16666666666667 0.00000000000000 0.59014282597657 78.960 > 3 47 Se 0.50000000000000 0.00000000000000 0.59014282597657 78.960 > 3 48 Se 0.83333333333333 0.00000000000000 0.59014282597657 78.960 > 3 49 Se 0.16666666666667 0.33333333333333 0.59014282597657 78.960 > 3 50 Se 0.50000000000000 0.33333333333333 0.59014282597657 78.960 > 3 51 Se 0.83333333333333 0.33333333333333 0.59014282597657 78.960 > 3 52 Se 0.16666666666667 0.66666666666667 0.59014282597657 78.960 > 3 53 Se 0.50000000000000 0.66666666666667 0.59014282597657 78.960 > 3 54 Se 0.83333333333333 0.66666666666667 0.59014282597657 78.960 > 3 55 Se 0.00000000000000 0.16666666666667 0.40985717402343 78.960 > 4 56 Se 0.33333333333333 0.16666666666667 0.40985717402343 78.960 > 4 57 Se 0.66666666666667 0.16666666666667 0.40985717402343 78.960 > 4 58 Se 0.00000000000000 0.50000000000000 0.40985717402343 78.960 > 4 59 Se 0.33333333333333 0.50000000000000 0.40985717402343 78.960 > 4 60 Se 0.66666666666667 0.50000000000000 0.40985717402343 78.960 > 4 61 Se 0.00000000000000 0.83333333333333 0.40985717402343 78.960 > 4 62 Se 0.33333333333333 0.83333333333333 0.40985717402343 78.960 > 4 63 Se 0.66666666666667 0.83333333333333 0.40985717402343 78.960 > 4 64 Se 0.00000000000000 0.16666666666667 0.90985717402343 78.960 > 4 65 Se 0.33333333333333 0.16666666666667 0.90985717402343 78.960 > 4 66 Se 0.66666666666667 0.16666666666667 0.90985717402343 78.960 > 4 67 Se 0.00000000000000 0.50000000000000 0.90985717402343 78.960 > 4 68 Se 0.33333333333333 0.50000000000000 0.90985717402343 78.960 > 4 69 Se 0.66666666666667 0.50000000000000 0.90985717402343 78.960 > 4 70 Se 0.00000000000000 0.83333333333333 0.90985717402343 78.960 > 4 71 Se 0.33333333333333 0.83333333333333 0.90985717402343 78.960 > 4 72 Se 0.66666666666667 0.83333333333333 0.90985717402343 78.960 > 4 *73 Rb 0.00000000000000 0.16666666666667 0.16940382330864 85.468 > 5 74 Rb 0.33333333333333 0.16666666666667 0.16940382330864 85.468 > 5 75 Rb 0.66666666666667 0.16666666666667 0.16940382330864 85.468 > 5 76 Rb 0.00000000000000 0.50000000000000 0.16940382330864 85.468 > 5 77 Rb 0.33333333333333 0.50000000000000 0.16940382330864 85.468 > 5 78 Rb 0.66666666666667 0.50000000000000 0.16940382330864 85.468 > 5 79 Rb 0.00000000000000 0.83333333333333 0.16940382330864 85.468 > 5 80 Rb 0.33333333333333 0.83333333333333 0.16940382330864 85.468 > 5 81 Rb 0.66666666666667 0.83333333333333 0.16940382330864 85.468 > 5 82 Rb 0.00000000000000 0.16666666666667 0.66940382330864 85.468 > 5 83 Rb 0.33333333333333 0.16666666666667 0.66940382330864 85.468 > 5 84 Rb 0.66666666666667 0.16666666666667 0.66940382330864 85.468 > 5 85 Rb 0.00000000000000 0.50000000000000 0.66940382330864 85.468 > 5 86 Rb 0.33333333333333 0.50000000000000 0.66940382330864 85.468 > 5 87 Rb 0.66666666666667 0.50000000000000 0.66940382330864 85.468 > 5 88 Rb 0.00000000000000 0.83333333333333 0.66940382330864 85.468 > 5 89 Rb 0.33333333333333 0.83333333333333 0.66940382330864 85.468 > 5 90 Rb 0.66666666666667 0.83333333333333 0.66940382330864 85.468 > 5 91 Rb 0.16666666666667 0.00000000000000 0.33059617669136 85.468 > 6 92 Rb 0.50000000000000 0.00000000000000 0.33059617669136 85.468 > 6 93 Rb 0.83333333333333 0.00000000000000 0.33059617669136 85.468 > 6 94 Rb 0.16666666666667 0.33333333333333 0.33059617669136 85.468 > 6 95 Rb 0.50000000000000 0.33333333333333 0.33059617669136 85.468 > 6 96 Rb 0.83333333333333 0.33333333333333 0.33059617669136 85.468 > 6 97 Rb 0.16666666666667 0.66666666666667 0.33059617669136 85.468 > 6 98 Rb 0.50000000000000 0.66666666666667 0.33059617669136 85.468 > 6 99 Rb 0.83333333333333 0.66666666666667 0.33059617669136 85.468 > 6 100 Rb 0.16666666666667 0.00000000000000 0.83059617669136 85.468 > 6 101 Rb 0.50000000000000 0.00000000000000 0.83059617669136 85.468 > 6 102 Rb 0.83333333333333 0.00000000000000 0.83059617669136 85.468 > 6 103 Rb 0.16666666666667 0.33333333333333 0.83059617669136 85.468 > 6 104 Rb 0.50000000000000 0.33333333333333 0.83059617669136 85.468 > 6 105 Rb 0.83333333333333 0.33333333333333 0.83059617669136 85.468 > 6 106 Rb 0.16666666666667 0.66666666666667 0.83059617669136 85.468 > 6 107 Rb 0.50000000000000 0.66666666666667 0.83059617669136 85.468 > 6 108 Rb 0.83333333333333 0.66666666666667 0.83059617669136 85.468 > 6----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.4374890 0.0000000 0.0000000 0.0000000 4.4374890 0.0000000 0.0000000 0.0000000 4.0997677-------------------------- Born effective charges -------------------------- 1 Li 1.0692380 0.0000000 0.0000000 0.0000000 1.0692380 0.0000000 0.0000000 0.0000000 0.6195371 2 Li 1.0692380 0.0000000 0.0000000 0.0000000 1.0692380 0.0000000 0.0000000 0.0000000 0.6195371 3 Se -2.1764283 0.0000000 0.0000000 0.0000000 -2.1764283 0.0000000 0.0000000 0.0000000 -1.8238416 4 Se -2.1764283 0.0000000 0.0000000 0.0000000 -2.1764283 0.0000000 0.0000000 0.0000000 -1.8238416 5 Rb 1.1071903 0.0000000 0.0000000 0.0000000 1.1071903 0.0000000 0.0000000 0.0000000 1.2043045 6 Rb 1.1071903 0.0000000 0.0000000 0.0000000 1.1071903 0.0000000 0.0000000 0.0000000 1.2043045----------------------------------------------------------------------------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: 324/324Permutation basis: 3366/3366Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 256Number of blocks in projector: 256Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 96Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 72Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 64Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 24Use standard eigh solver.Tree of FC basis block matrices:- (256, 250), data: False|-- (24, 24), data: True|-- (64, 61), data: True|-- (72, 72), data: True|-- (96, 93), data: True-----Solver_atoms: 1 -- 108 / 108Time (Solver_compr_matrix_reshape): 0.005Solver_block: 80 / 80 - Time: 0.116Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.122--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324Permutation basis: 3366/3366Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 256Number of blocks in projector: 256Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 96Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 72Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 64Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 24Use standard eigh solver.Tree of FC basis block matrices:- (256, 250), data: False|-- (24, 24), data: True|-- (64, 61), data: True|-- (72, 72), data: True|-- (96, 93), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 23:15:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 23:15:38]-------------------------Compiled with OpenMP support (max 32 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): [3 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/nmm (129)------------------------------ primitive cell ------------------------------Lattice vectors: a 4.574513439999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.574513439999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.452102150000000Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 3 Se 0.50000000000000 0.00000000000000 0.18028565195314 78.960 4 Se 0.00000000000000 0.50000000000000 0.81971434804685 78.960 5 Rb 0.00000000000000 0.50000000000000 0.33880764661728 85.468 6 Rb 0.50000000000000 0.00000000000000 0.66119235338272 85.468-------------------------------- supercell ---------------------------------Lattice vectors: a 13.723540319999996 0.000000000000000 0.000000000000000 b 0.000000000000000 13.723540319999996 0.000000000000000 c 0.000000000000000 0.000000000000000 14.904204300000000Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 1 4 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 1 5 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 1 7 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 1 8 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 1 9 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 1 10 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 11 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 1 12 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 1 13 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 1 14 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 1 15 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 1 16 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 1 17 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 1 18 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 1 19 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 19 20 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 19 21 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 19 22 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 19 23 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 19 24 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 19 25 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 19 26 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 19 27 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 19 28 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 19 29 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 19 30 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 19 31 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 19 32 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 19 33 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 19 34 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 19 35 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 19 36 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 19 37 Se 0.16666666666667 0.00000000000000 0.09014282597657 78.960 > 37 38 Se 0.50000000000000 0.00000000000000 0.09014282597657 78.960 > 37 39 Se 0.83333333333333 0.00000000000000 0.09014282597657 78.960 > 37 40 Se 0.16666666666667 0.33333333333333 0.09014282597657 78.960 > 37 41 Se 0.50000000000000 0.33333333333333 0.09014282597657 78.960 > 37 42 Se 0.83333333333333 0.33333333333333 0.09014282597657 78.960 > 37 43 Se 0.16666666666667 0.66666666666667 0.09014282597657 78.960 > 37 44 Se 0.50000000000000 0.66666666666667 0.09014282597657 78.960 > 37 45 Se 0.83333333333333 0.66666666666667 0.09014282597657 78.960 > 37 46 Se 0.16666666666667 0.00000000000000 0.59014282597657 78.960 > 37 47 Se 0.50000000000000 0.00000000000000 0.59014282597657 78.960 > 37 48 Se 0.83333333333333 0.00000000000000 0.59014282597657 78.960 > 37 49 Se 0.16666666666667 0.33333333333333 0.59014282597657 78.960 > 37 50 Se 0.50000000000000 0.33333333333333 0.59014282597657 78.960 > 37 51 Se 0.83333333333333 0.33333333333333 0.59014282597657 78.960 > 37 52 Se 0.16666666666667 0.66666666666667 0.59014282597657 78.960 > 37 53 Se 0.50000000000000 0.66666666666667 0.59014282597657 78.960 > 37 54 Se 0.83333333333333 0.66666666666667 0.59014282597657 78.960 > 37 55 Se 0.00000000000000 0.16666666666667 0.40985717402343 78.960 > 55 56 Se 0.33333333333333 0.16666666666667 0.40985717402343 78.960 > 55 57 Se 0.66666666666667 0.16666666666667 0.40985717402343 78.960 > 55 58 Se 0.00000000000000 0.50000000000000 0.40985717402343 78.960 > 55 59 Se 0.33333333333333 0.50000000000000 0.40985717402343 78.960 > 55 60 Se 0.66666666666667 0.50000000000000 0.40985717402343 78.960 > 55 61 Se 0.00000000000000 0.83333333333333 0.40985717402343 78.960 > 55 62 Se 0.33333333333333 0.83333333333333 0.40985717402343 78.960 > 55 63 Se 0.66666666666667 0.83333333333333 0.40985717402343 78.960 > 55 64 Se 0.00000000000000 0.16666666666667 0.90985717402343 78.960 > 55 65 Se 0.33333333333333 0.16666666666667 0.90985717402343 78.960 > 55 66 Se 0.66666666666667 0.16666666666667 0.90985717402343 78.960 > 55 67 Se 0.00000000000000 0.50000000000000 0.90985717402343 78.960 > 55 68 Se 0.33333333333333 0.50000000000000 0.90985717402343 78.960 > 55 69 Se 0.66666666666667 0.50000000000000 0.90985717402343 78.960 > 55 70 Se 0.00000000000000 0.83333333333333 0.90985717402343 78.960 > 55 71 Se 0.33333333333333 0.83333333333333 0.90985717402343 78.960 > 55 72 Se 0.66666666666667 0.83333333333333 0.90985717402343 78.960 > 55 73 Rb 0.00000000000000 0.16666666666667 0.16940382330864 85.468 > 73 74 Rb 0.33333333333333 0.16666666666667 0.16940382330864 85.468 > 73 75 Rb 0.66666666666667 0.16666666666667 0.16940382330864 85.468 > 73 76 Rb 0.00000000000000 0.50000000000000 0.16940382330864 85.468 > 73 77 Rb 0.33333333333333 0.50000000000000 0.16940382330864 85.468 > 73 78 Rb 0.66666666666667 0.50000000000000 0.16940382330864 85.468 > 73 79 Rb 0.00000000000000 0.83333333333333 0.16940382330864 85.468 > 73 80 Rb 0.33333333333333 0.83333333333333 0.16940382330864 85.468 > 73 81 Rb 0.66666666666667 0.83333333333333 0.16940382330864 85.468 > 73 82 Rb 0.00000000000000 0.16666666666667 0.66940382330864 85.468 > 73 83 Rb 0.33333333333333 0.16666666666667 0.66940382330864 85.468 > 73 84 Rb 0.66666666666667 0.16666666666667 0.66940382330864 85.468 > 73 85 Rb 0.00000000000000 0.50000000000000 0.66940382330864 85.468 > 73 86 Rb 0.33333333333333 0.50000000000000 0.66940382330864 85.468 > 73 87 Rb 0.66666666666667 0.50000000000000 0.66940382330864 85.468 > 73 88 Rb 0.00000000000000 0.83333333333333 0.66940382330864 85.468 > 73 89 Rb 0.33333333333333 0.83333333333333 0.66940382330864 85.468 > 73 90 Rb 0.66666666666667 0.83333333333333 0.66940382330864 85.468 > 73 91 Rb 0.16666666666667 0.00000000000000 0.33059617669136 85.468 > 91 92 Rb 0.50000000000000 0.00000000000000 0.33059617669136 85.468 > 91 93 Rb 0.83333333333333 0.00000000000000 0.33059617669136 85.468 > 91 94 Rb 0.16666666666667 0.33333333333333 0.33059617669136 85.468 > 91 95 Rb 0.50000000000000 0.33333333333333 0.33059617669136 85.468 > 91 96 Rb 0.83333333333333 0.33333333333333 0.33059617669136 85.468 > 91 97 Rb 0.16666666666667 0.66666666666667 0.33059617669136 85.468 > 91 98 Rb 0.50000000000000 0.66666666666667 0.33059617669136 85.468 > 91 99 Rb 0.83333333333333 0.66666666666667 0.33059617669136 85.468 > 91 100 Rb 0.16666666666667 0.00000000000000 0.83059617669136 85.468 > 91 101 Rb 0.50000000000000 0.00000000000000 0.83059617669136 85.468 > 91 102 Rb 0.83333333333333 0.00000000000000 0.83059617669136 85.468 > 91 103 Rb 0.16666666666667 0.33333333333333 0.83059617669136 85.468 > 91 104 Rb 0.50000000000000 0.33333333333333 0.83059617669136 85.468 > 91 105 Rb 0.83333333333333 0.33333333333333 0.83059617669136 85.468 > 91 106 Rb 0.16666666666667 0.66666666666667 0.83059617669136 85.468 > 91 107 Rb 0.50000000000000 0.66666666666667 0.83059617669136 85.468 > 91 108 Rb 0.83333333333333 0.66666666666667 0.83059617669136 85.468 > 91----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.4374890 0.0000000 0.0000000 0.0000000 4.4374890 0.0000000 0.0000000 0.0000000 4.0997677-------------------------- Born effective charges -------------------------- 1 Li 1.0692380 0.0000000 0.0000000 0.0000000 1.0692380 0.0000000 0.0000000 0.0000000 0.6195371 2 Li 1.0692380 0.0000000 0.0000000 0.0000000 1.0692380 0.0000000 0.0000000 0.0000000 0.6195371 3 Se -2.1764283 0.0000000 0.0000000 0.0000000 -2.1764283 0.0000000 0.0000000 0.0000000 -1.8238416 4 Se -2.1764283 0.0000000 0.0000000 0.0000000 -2.1764283 0.0000000 0.0000000 0.0000000 -1.8238416 5 Rb 1.1071903 0.0000000 0.0000000 0.0000000 1.1071903 0.0000000 0.0000000 0.0000000 1.2043045 6 Rb 1.1071903 0.0000000 0.0000000 0.0000000 1.1071903 0.0000000 0.0000000 0.0000000 1.2043045----------------------------------------------------------------------------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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 37, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 73, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 23:15:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 23:15:43]-------------------------Compiled with OpenMP support (max 32 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): [3 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/nmm (129)------------------------------ primitive cell ------------------------------Lattice vectors: a 4.574513439999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.574513439999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.452102150000000Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 3 Se 0.50000000000000 0.00000000000000 0.18028565195314 78.960 4 Se 0.00000000000000 0.50000000000000 0.81971434804685 78.960 5 Rb 0.00000000000000 0.50000000000000 0.33880764661728 85.468 6 Rb 0.50000000000000 0.00000000000000 0.66119235338272 85.468-------------------------------- supercell ---------------------------------Lattice vectors: a 13.723540319999996 0.000000000000000 0.000000000000000 b 0.000000000000000 13.723540319999996 0.000000000000000 c 0.000000000000000 0.000000000000000 14.904204300000000Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 1 4 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 1 5 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 1 7 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 1 8 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 1 9 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 1 10 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 11 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 1 12 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 1 13 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 1 14 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 1 15 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 1 16 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 1 17 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 1 18 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 1 19 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 19 20 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 19 21 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 19 22 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 19 23 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 19 24 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 19 25 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 19 26 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 19 27 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 19 28 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 19 29 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 19 30 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 19 31 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 19 32 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 19 33 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 19 34 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 19 35 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 19 36 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 19 37 Se 0.16666666666667 0.00000000000000 0.09014282597657 78.960 > 37 38 Se 0.50000000000000 0.00000000000000 0.09014282597657 78.960 > 37 39 Se 0.83333333333333 0.00000000000000 0.09014282597657 78.960 > 37 40 Se 0.16666666666667 0.33333333333333 0.09014282597657 78.960 > 37 41 Se 0.50000000000000 0.33333333333333 0.09014282597657 78.960 > 37 42 Se 0.83333333333333 0.33333333333333 0.09014282597657 78.960 > 37 43 Se 0.16666666666667 0.66666666666667 0.09014282597657 78.960 > 37 44 Se 0.50000000000000 0.66666666666667 0.09014282597657 78.960 > 37 45 Se 0.83333333333333 0.66666666666667 0.09014282597657 78.960 > 37 46 Se 0.16666666666667 0.00000000000000 0.59014282597657 78.960 > 37 47 Se 0.50000000000000 0.00000000000000 0.59014282597657 78.960 > 37 48 Se 0.83333333333333 0.00000000000000 0.59014282597657 78.960 > 37 49 Se 0.16666666666667 0.33333333333333 0.59014282597657 78.960 > 37 50 Se 0.50000000000000 0.33333333333333 0.59014282597657 78.960 > 37 51 Se 0.83333333333333 0.33333333333333 0.59014282597657 78.960 > 37 52 Se 0.16666666666667 0.66666666666667 0.59014282597657 78.960 > 37 53 Se 0.50000000000000 0.66666666666667 0.59014282597657 78.960 > 37 54 Se 0.83333333333333 0.66666666666667 0.59014282597657 78.960 > 37 55 Se 0.00000000000000 0.16666666666667 0.40985717402343 78.960 > 55 56 Se 0.33333333333333 0.16666666666667 0.40985717402343 78.960 > 55 57 Se 0.66666666666667 0.16666666666667 0.40985717402343 78.960 > 55 58 Se 0.00000000000000 0.50000000000000 0.40985717402343 78.960 > 55 59 Se 0.33333333333333 0.50000000000000 0.40985717402343 78.960 > 55 60 Se 0.66666666666667 0.50000000000000 0.40985717402343 78.960 > 55 61 Se 0.00000000000000 0.83333333333333 0.40985717402343 78.960 > 55 62 Se 0.33333333333333 0.83333333333333 0.40985717402343 78.960 > 55 63 Se 0.66666666666667 0.83333333333333 0.40985717402343 78.960 > 55 64 Se 0.00000000000000 0.16666666666667 0.90985717402343 78.960 > 55 65 Se 0.33333333333333 0.16666666666667 0.90985717402343 78.960 > 55 66 Se 0.66666666666667 0.16666666666667 0.90985717402343 78.960 > 55 67 Se 0.00000000000000 0.50000000000000 0.90985717402343 78.960 > 55 68 Se 0.33333333333333 0.50000000000000 0.90985717402343 78.960 > 55 69 Se 0.66666666666667 0.50000000000000 0.90985717402343 78.960 > 55 70 Se 0.00000000000000 0.83333333333333 0.90985717402343 78.960 > 55 71 Se 0.33333333333333 0.83333333333333 0.90985717402343 78.960 > 55 72 Se 0.66666666666667 0.83333333333333 0.90985717402343 78.960 > 55 73 Rb 0.00000000000000 0.16666666666667 0.16940382330864 85.468 > 73 74 Rb 0.33333333333333 0.16666666666667 0.16940382330864 85.468 > 73 75 Rb 0.66666666666667 0.16666666666667 0.16940382330864 85.468 > 73 76 Rb 0.00000000000000 0.50000000000000 0.16940382330864 85.468 > 73 77 Rb 0.33333333333333 0.50000000000000 0.16940382330864 85.468 > 73 78 Rb 0.66666666666667 0.50000000000000 0.16940382330864 85.468 > 73 79 Rb 0.00000000000000 0.83333333333333 0.16940382330864 85.468 > 73 80 Rb 0.33333333333333 0.83333333333333 0.16940382330864 85.468 > 73 81 Rb 0.66666666666667 0.83333333333333 0.16940382330864 85.468 > 73 82 Rb 0.00000000000000 0.16666666666667 0.66940382330864 85.468 > 73 83 Rb 0.33333333333333 0.16666666666667 0.66940382330864 85.468 > 73 84 Rb 0.66666666666667 0.16666666666667 0.66940382330864 85.468 > 73 85 Rb 0.00000000000000 0.50000000000000 0.66940382330864 85.468 > 73 86 Rb 0.33333333333333 0.50000000000000 0.66940382330864 85.468 > 73 87 Rb 0.66666666666667 0.50000000000000 0.66940382330864 85.468 > 73 88 Rb 0.00000000000000 0.83333333333333 0.66940382330864 85.468 > 73 89 Rb 0.33333333333333 0.83333333333333 0.66940382330864 85.468 > 73 90 Rb 0.66666666666667 0.83333333333333 0.66940382330864 85.468 > 73 91 Rb 0.16666666666667 0.00000000000000 0.33059617669136 85.468 > 91 92 Rb 0.50000000000000 0.00000000000000 0.33059617669136 85.468 > 91 93 Rb 0.83333333333333 0.00000000000000 0.33059617669136 85.468 > 91 94 Rb 0.16666666666667 0.33333333333333 0.33059617669136 85.468 > 91 95 Rb 0.50000000000000 0.33333333333333 0.33059617669136 85.468 > 91 96 Rb 0.83333333333333 0.33333333333333 0.33059617669136 85.468 > 91 97 Rb 0.16666666666667 0.66666666666667 0.33059617669136 85.468 > 91 98 Rb 0.50000000000000 0.66666666666667 0.33059617669136 85.468 > 91 99 Rb 0.83333333333333 0.66666666666667 0.33059617669136 85.468 > 91 100 Rb 0.16666666666667 0.00000000000000 0.83059617669136 85.468 > 91 101 Rb 0.50000000000000 0.00000000000000 0.83059617669136 85.468 > 91 102 Rb 0.83333333333333 0.00000000000000 0.83059617669136 85.468 > 91 103 Rb 0.16666666666667 0.33333333333333 0.83059617669136 85.468 > 91 104 Rb 0.50000000000000 0.33333333333333 0.83059617669136 85.468 > 91 105 Rb 0.83333333333333 0.33333333333333 0.83059617669136 85.468 > 91 106 Rb 0.16666666666667 0.66666666666667 0.83059617669136 85.468 > 91 107 Rb 0.50000000000000 0.66666666666667 0.83059617669136 85.468 > 91 108 Rb 0.83333333333333 0.66666666666667 0.83059617669136 85.468 > 91----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 4.4374890 0.0000000 0.0000000 0.0000000 4.4374890 0.0000000 0.0000000 0.0000000 4.0997677-------------------------- Born effective charges -------------------------- 1 Li 1.0692380 0.0000000 0.0000000 0.0000000 1.0692380 0.0000000 0.0000000 0.0000000 0.6195371 2 Li 1.0692380 0.0000000 0.0000000 0.0000000 1.0692380 0.0000000 0.0000000 0.0000000 0.6195371 3 Se -2.1764283 0.0000000 0.0000000 0.0000000 -2.1764283 0.0000000 0.0000000 0.0000000 -1.8238416 4 Se -2.1764283 0.0000000 0.0000000 0.0000000 -2.1764283 0.0000000 0.0000000 0.0000000 -1.8238416 5 Rb 1.1071903 0.0000000 0.0000000 0.0000000 1.1071903 0.0000000 0.0000000 0.0000000 1.2043045 6 Rb 1.1071903 0.0000000 0.0000000 0.0000000 1.1071903 0.0000000 0.0000000 0.0000000 1.2043045----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz)Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 11 11 7 ]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: 0.77, Number of G-points: 303, Lambda: 0.17Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/84) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 -0.000 0.000) 0.000 2.036 ( 0.000 0.000 -0.000) 0.000 2.481 ( 0.000 0.000 0.000) 0.000 2.692 ( 0.000 0.000 0.000) 0.000 2.835 ( 0.000 0.000 0.000) 0.000 2.835 ( 0.000 0.000 0.000) 0.000 3.395 ( 0.000 0.000 0.000) 0.000 3.395 ( 0.000 0.000 0.000) 0.000 3.560 ( 0.000 0.000 0.000) 0.000 7.897 ( 0.000 0.000 0.000) 0.000 7.897 ( 0.000 0.000 0.000) 0.000 8.775 ( 0.000 0.000 -0.000) 0.000 9.104 ( -0.000 0.000 -0.000) 0.000 9.104 ( -0.000 0.000 -0.000) 0.000 10.657 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/84) =======================q-point: ( 0.09 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.363 ( 19.318 0.000 0.000) 19.318 0.498 ( 24.668 0.000 0.000) 24.668 0.694 ( 34.284 0.000 0.000) 34.284 2.031 ( -0.540 0.000 0.000) 0.540 2.048 ( 1.235 0.000 0.000) 1.235 2.420 ( -5.617 0.000 0.000) 5.617 2.731 ( 3.734 0.000 0.000) 3.734 2.830 ( -0.542 0.000 0.000) 0.542 3.367 ( 2.197 0.000 0.000) 2.197 3.369 ( -2.563 0.000 0.000) 2.563 3.437 ( 4.162 0.000 0.000) 4.162 3.548 ( -0.515 0.000 0.000) 0.515 7.930 ( 3.285 0.000 0.000) 3.285 8.767 ( -0.767 0.000 0.000) 0.767 9.088 ( -1.610 0.000 0.000) 1.610 9.104 ( -0.106 0.000 0.000) 0.106 9.483 ( 0.454 0.000 0.000) 0.454 10.584 ( -7.073 0.000 0.000) 7.073======================= Grid point 2 (3/84) =======================q-point: ( 0.18 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.775 ( 22.042 0.000 0.000) 22.042 0.973 ( 22.922 0.000 0.000) 22.922 1.348 ( 31.043 0.000 0.000) 31.043 2.012 ( -1.380 0.000 0.000) 1.380 2.083 ( 2.131 0.000 0.000) 2.131 2.284 ( -7.483 0.000 0.000) 7.483 2.815 ( -0.973 0.000 0.000) 0.973 2.821 ( 4.745 0.000 0.000) 4.745 3.294 ( -4.932 0.000 0.000) 4.932 3.346 ( -5.069 0.000 0.000) 5.069 3.554 ( 7.352 0.000 0.000) 7.352 3.594 ( 5.424 0.000 0.000) 5.424 8.024 ( 6.104 0.000 0.000) 6.104 8.743 ( -1.704 0.000 0.000) 1.704 9.039 ( -3.283 0.000 0.000) 3.283 9.087 ( -1.974 0.000 0.000) 1.974 9.499 ( 1.205 0.000 0.000) 1.205 10.397 ( -11.088 0.000 0.000) 11.088======================= Grid point 3 (4/84) =======================q-point: ( 0.27 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.230 ( 23.396 0.000 0.000) 23.396 1.402 ( 20.071 0.000 0.000) 20.071 1.910 ( 24.992 0.000 0.000) 24.992 1.980 ( -1.693 0.000 0.000) 1.693 2.128 ( 2.275 0.000 0.000) 2.275 2.141 ( -6.575 0.000 0.000) 6.575 2.793 ( -1.054 0.000 0.000) 1.054 2.901 ( 2.909 0.000 0.000) 2.909 3.176 ( -6.829 0.000 0.000) 6.829 3.190 ( -10.035 0.000 0.000) 10.035 3.714 ( 8.308 0.000 0.000) 8.308 3.726 ( 7.207 0.000 0.000) 7.207 8.167 ( 8.092 0.000 0.000) 8.092 8.703 ( -2.132 0.000 0.000) 2.132 8.957 ( -5.017 0.000 0.000) 5.017 9.015 ( -5.350 0.000 0.000) 5.350 9.533 ( 2.367 0.000 0.000) 2.367 10.172 ( -10.976 0.000 0.000) 10.976======================= Grid point 4 (5/84) =======================q-point: ( 0.36 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.692 ( 22.702 0.000 0.000) 22.702 1.762 ( 15.909 0.000 0.000) 15.909 1.951 ( -1.104 0.000 0.000) 1.104 2.029 ( -4.510 0.000 0.000) 4.510 2.163 ( 0.961 0.000 0.000) 0.961 2.320 ( 15.324 0.000 0.000) 15.324 2.779 ( -0.206 0.000 0.000) 0.206 2.928 ( -0.271 0.000 0.000) 0.271 2.965 ( -11.803 0.000 0.000) 11.803 3.029 ( -7.667 0.000 0.000) 7.667 3.862 ( 6.007 0.000 0.000) 6.007 3.865 ( 6.394 0.000 0.000) 6.394 8.339 ( 9.058 0.000 0.000) 9.058 8.669 ( -0.956 0.000 0.000) 0.956 8.840 ( -6.706 0.000 0.000) 6.706 8.885 ( -7.188 0.000 0.000) 7.188 9.595 ( 3.871 0.000 0.000) 3.871 9.973 ( -8.924 0.000 0.000) 8.924======================= Grid point 5 (6/84) =======================q-point: ( 0.45 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.939 ( 0.279 0.000 0.000) 0.279 1.962 ( -2.201 0.000 0.000) 2.201 2.021 ( 9.858 0.000 0.000) 9.858 2.120 ( 19.669 0.000 0.000) 19.669 2.148 ( -3.087 0.000 0.000) 3.087 2.426 ( -7.719 0.000 0.000) 7.719 2.798 ( 2.517 0.000 0.000) 2.517 2.819 ( 0.387 0.000 0.000) 0.387 2.886 ( -6.237 0.000 0.000) 6.237 2.888 ( -3.630 0.000 0.000) 3.630 3.950 ( 2.523 0.000 0.000) 2.523 3.953 ( 2.255 0.000 0.000) 2.255 8.520 ( 9.011 0.000 0.000) 9.011 8.677 ( 2.032 0.000 0.000) 2.032 8.692 ( -8.133 0.000 0.000) 8.133 8.753 ( -5.544 0.000 0.000) 5.544 9.688 ( 5.539 0.000 0.000) 5.539 9.814 ( -7.142 0.000 0.000) 7.142======================= Grid point 12 (7/84) =======================q-point: ( 0.09 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.517 ( 13.818 13.818 0.000) 19.542 0.577 ( 14.052 14.052 0.000) 19.872 1.046 ( 25.157 25.157 0.000) 35.577 1.998 ( -1.527 -1.527 0.000) 2.159 2.098 ( 3.002 3.002 0.000) 4.245 2.370 ( -4.676 -4.676 0.000) 6.612 2.756 ( 2.317 2.317 0.000) 3.277 2.843 ( 0.517 0.517 0.000) 0.731 3.375 ( -0.008 -0.008 0.000) 0.012 3.397 ( 0.306 0.306 0.000) 0.433 3.431 ( 1.826 1.826 0.000) 2.582 3.545 ( 0.455 0.455 0.000) 0.643 7.812 ( -3.432 -3.432 0.000) 4.854 8.814 ( 1.335 1.335 0.000) 1.889 9.001 ( -5.180 -5.180 0.000) 7.326 9.170 ( 2.976 2.976 0.000) 4.209 9.563 ( 4.342 4.342 0.000) 6.140 10.517 ( -6.436 -6.436 0.000) 9.102======================= Grid point 13 (8/84) =======================q-point: ( 0.18 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.859 ( 19.792 8.348 0.000) 21.481 0.953 ( 21.065 1.870 0.000) 21.148 1.567 ( 26.095 17.727 0.000) 31.546 1.974 ( -1.028 -2.116 0.000) 2.352 2.154 ( 2.509 5.174 0.000) 5.750 2.254 ( -6.473 -2.816 0.000) 7.059 2.812 ( 2.942 -0.837 0.000) 3.059 2.843 ( -0.391 2.408 0.000) 2.440 3.322 ( -5.548 -2.467 0.000) 6.072 3.344 ( -4.090 4.684 0.000) 6.218 3.540 ( 7.442 -1.209 0.000) 7.539 3.598 ( 4.775 0.564 0.000) 4.808 7.834 ( 4.401 -11.887 0.000) 12.676 8.814 ( -0.865 3.142 0.000) 3.258 8.887 ( -6.309 -9.194 0.000) 11.151 9.205 ( 0.181 5.626 0.000) 5.628 9.627 ( 2.560 10.416 0.000) 10.726 10.349 ( -9.740 -4.446 0.000) 10.707======================= Grid point 14 (9/84) =======================q-point: ( 0.27 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.279 ( 21.931 4.973 0.000) 22.488 1.362 ( 19.577 -2.030 0.000) 19.682 1.955 ( -0.913 -1.654 0.000) 1.889 2.045 ( 19.427 10.306 0.000) 21.991 2.136 ( -3.261 0.750 0.000) 3.346 2.196 ( 1.675 5.704 0.000) 5.945 2.831 ( -0.728 3.526 0.000) 3.600 2.857 ( 1.287 -3.654 0.000) 3.874 3.167 ( -9.724 -2.306 0.000) 9.994 3.248 ( -5.417 6.318 0.000) 8.323 3.701 ( 8.238 -1.223 0.000) 8.328 3.714 ( 6.421 -1.181 0.000) 6.529 7.954 ( 7.205 -14.617 0.000) 16.296 8.750 ( -7.519 -12.342 0.000) 14.452 8.792 ( -1.115 3.861 0.000) 4.019 9.167 ( -4.067 6.625 0.000) 7.774 9.678 ( 2.693 13.051 0.000) 13.326 10.159 ( -8.797 -0.869 0.000) 8.840======================= Grid point 15 (10/84) =======================q-point: ( 0.36 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.712 ( 21.144 2.147 0.000) 21.253 1.713 ( 15.291 -3.642 0.000) 15.719 1.938 ( -0.683 -0.852 0.000) 1.092 2.032 ( -3.353 0.115 0.000) 3.355 2.217 ( 0.374 4.836 0.000) 4.850 2.411 ( 12.701 8.005 0.000) 15.013 2.821 ( -0.236 4.026 0.000) 4.033 2.855 ( -1.509 -4.583 0.000) 4.825 2.955 ( -10.483 -0.899 0.000) 10.522 3.136 ( -5.740 7.729 0.000) 9.627 3.838 ( 5.703 -2.255 0.000) 6.133 3.849 ( 6.155 -1.523 0.000) 6.340 8.108 ( 7.998 -15.523 0.000) 17.462 8.592 ( -8.220 -14.236 0.000) 16.439 8.781 ( 0.364 4.441 0.000) 4.456 9.053 ( -6.921 6.032 0.000) 9.180 9.738 ( 3.382 13.446 0.000) 13.865 10.010 ( -6.299 3.945 0.000) 7.432======================= Grid point 16 (11/84) =======================q-point: ( 0.45 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.920 ( 3.081 -3.376 0.000) 4.570 1.930 ( -0.076 -0.786 0.000) 0.790 2.028 ( 4.915 0.442 0.000) 4.935 2.065 ( 9.180 -2.209 0.000) 9.442 2.236 ( 5.864 5.448 0.000) 8.005 2.466 ( -8.874 3.388 0.000) 9.499 2.780 ( -0.974 0.088 0.000) 0.978 2.809 ( -2.601 -2.588 0.000) 3.669 2.903 ( 4.757 6.384 0.000) 7.961 3.020 ( -6.020 7.771 0.000) 9.830 3.924 ( 2.622 -2.408 0.000) 3.560 3.932 ( 1.985 -2.018 0.000) 2.831 8.267 ( 8.048 -15.661 0.000) 17.608 8.428 ( -8.173 -15.188 0.000) 17.247 8.817 ( 3.401 4.797 0.000) 5.881 8.916 ( -6.333 5.170 0.000) 8.175 9.812 ( 4.115 11.912 0.000) 12.603 9.901 ( -4.864 8.580 0.000) 9.863======================= Grid point 24 (12/84) =======================q-point: ( 0.18 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.095 ( 14.861 14.861 0.000) 21.017 1.097 ( 11.824 11.824 0.000) 16.722 1.943 ( -0.996 -0.996 0.000) 1.408 1.949 ( 19.052 19.052 0.000) 26.943 2.186 ( -3.282 -3.282 0.000) 4.642 2.256 ( 4.614 4.614 0.000) 6.525 2.793 ( -1.011 -1.011 0.000) 1.430 2.890 ( 2.006 2.006 0.000) 2.836 3.242 ( -5.676 -5.676 0.000) 8.027 3.435 ( 1.535 1.535 0.000) 2.171 3.537 ( 3.415 3.415 0.000) 4.829 3.624 ( 2.188 2.188 0.000) 3.094 7.695 ( -1.924 -1.924 0.000) 2.720 8.697 ( -9.830 -9.830 0.000) 13.902 8.832 ( -0.748 -0.748 0.000) 1.057 9.275 ( 0.983 0.983 0.000) 1.391 9.825 ( 8.659 8.659 0.000) 12.246 10.243 ( -5.454 -5.454 0.000) 7.713======================= Grid point 25 (13/84) =======================q-point: ( 0.27 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.374 ( 15.015 3.594 0.000) 15.440 1.426 ( 17.865 9.667 0.000) 20.313 1.931 ( -0.286 -0.624 0.000) 0.687 2.084 ( -3.032 -1.585 0.000) 3.421 2.323 ( 1.977 6.605 0.000) 6.895 2.341 ( 15.970 14.165 0.000) 21.347 2.775 ( -0.635 -4.327 0.000) 4.373 2.918 ( 0.849 4.805 0.000) 4.880 3.099 ( -8.466 -4.456 0.000) 9.567 3.392 ( -4.012 7.289 0.000) 8.320 3.672 ( 7.873 -1.304 0.000) 7.980 3.688 ( 4.193 -1.133 0.000) 4.343 7.729 ( 4.434 -7.177 0.000) 8.436 8.501 ( -9.792 -12.411 0.000) 15.809 8.807 ( -1.341 -1.590 0.000) 2.080 9.232 ( -5.225 -0.464 0.000) 5.245 9.967 ( 5.748 14.343 0.000) 15.452 10.160 ( -2.603 1.464 0.000) 2.987======================= Grid point 26 (14/84) =======================q-point: ( 0.36 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.659 ( 12.936 -1.267 0.000) 12.998 1.779 ( 16.746 4.503 0.000) 17.341 1.928 ( -0.002 -0.016 0.000) 0.016 2.034 ( -1.504 0.224 0.000) 1.521 2.333 ( -0.658 6.473 0.000) 6.507 2.584 ( 6.470 8.174 0.000) 10.425 2.770 ( 0.070 -4.041 0.000) 4.042 2.900 ( -6.498 1.300 0.000) 6.627 2.963 ( 0.438 4.274 0.000) 4.297 3.298 ( -5.290 8.095 0.000) 9.670 3.782 ( 4.960 -2.953 0.000) 5.772 3.811 ( 5.642 -1.937 0.000) 5.965 7.844 ( 6.732 -10.211 0.000) 12.231 8.313 ( -9.091 -13.500 0.000) 16.275 8.793 ( 0.254 -2.383 0.000) 2.396 9.090 ( -8.298 -2.147 0.000) 8.571 10.059 ( 3.561 17.011 0.000) 17.379 10.135 ( -0.327 8.367 0.000) 8.373======================= Grid point 27 (15/84) =======================q-point: ( 0.45 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.856 ( 6.003 -2.712 0.000) 6.587 1.913 ( -0.917 -0.854 0.000) 1.253 2.040 ( 2.282 0.932 0.000) 2.465 2.044 ( 6.093 0.042 0.000) 6.093 2.347 ( 4.932 5.646 0.000) 7.496 2.532 ( -9.842 2.863 0.000) 10.250 2.779 ( 0.891 -0.621 0.000) 1.086 2.805 ( -2.025 2.296 0.000) 3.062 3.052 ( 6.529 8.074 0.000) 10.384 3.183 ( -6.285 8.212 0.000) 10.341 3.865 ( 2.911 -3.102 0.000) 4.254 3.883 ( 1.369 -2.547 0.000) 2.892 7.986 ( 7.489 -12.068 0.000) 14.203 8.141 ( -8.157 -13.223 0.000) 15.536 8.828 ( 3.470 -2.836 0.000) 4.481 8.933 ( -6.956 -2.850 0.000) 7.518 10.111 ( 1.739 16.568 0.000) 16.659 10.131 ( -0.405 13.515 0.000) 13.521======================= Grid point 36 (16/84) =======================q-point: ( 0.27 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.496 ( 8.072 8.072 0.000) 11.415 1.649 ( 12.186 12.186 0.000) 17.233 1.929 ( 0.233 0.233 0.000) 0.330 2.054 ( -1.169 -1.169 0.000) 1.653 2.438 ( 4.257 4.257 0.000) 6.020 2.596 ( 10.329 10.329 0.000) 14.608 2.698 ( -2.903 -2.903 0.000) 4.106 2.997 ( -5.413 -5.413 0.000) 7.655 3.006 ( 3.791 3.791 0.000) 5.361 3.481 ( 0.285 0.285 0.000) 0.403 3.685 ( 1.287 1.287 0.000) 1.819 3.689 ( 3.985 3.985 0.000) 5.635 7.664 ( 0.039 0.039 0.000) 0.056 8.266 ( -11.052 -11.052 0.000) 15.629 8.759 ( -2.580 -2.580 0.000) 3.649 9.153 ( -6.882 -6.882 0.000) 9.733 10.213 ( 10.130 10.130 0.000) 14.326 10.223 ( 4.531 4.531 0.000) 6.408======================= Grid point 37 (17/84) =======================q-point: ( 0.36 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.669 ( 8.726 2.151 0.000) 8.988 1.876 ( 8.203 4.262 0.000) 9.244 1.944 ( 2.793 2.102 0.000) 3.495 2.045 ( 0.390 1.031 0.000) 1.102 2.465 ( -1.207 6.613 0.000) 6.722 2.691 ( -1.921 1.717 0.000) 2.576 2.694 ( 2.705 -3.483 0.000) 4.410 2.913 ( -2.464 1.730 0.000) 3.011 3.082 ( 4.556 5.750 0.000) 7.336 3.428 ( -4.493 4.075 0.000) 6.066 3.743 ( 4.136 -0.428 0.000) 4.158 3.791 ( 4.782 0.445 0.000) 4.803 7.705 ( 3.630 -4.032 0.000) 5.425 8.068 ( -8.828 -10.912 0.000) 14.036 8.722 ( -0.796 -4.021 0.000) 4.099 8.991 ( -8.710 -7.104 0.000) 11.239 10.321 ( 4.866 9.715 0.000) 10.866 10.366 ( 5.225 13.230 0.000) 14.225======================= Grid point 38 (18/84) =======================q-point: ( 0.45 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.820 ( 5.924 -0.931 0.000) 5.997 1.898 ( -2.053 -0.744 0.000) 2.183 2.063 ( 3.719 1.747 0.000) 4.109 2.068 ( 1.530 1.903 0.000) 2.442 2.460 ( 2.657 5.760 0.000) 6.343 2.576 ( -7.491 1.634 0.000) 7.668 2.773 ( 4.557 -0.251 0.000) 4.564 2.859 ( -3.689 2.569 0.000) 4.495 3.196 ( 6.470 5.772 0.000) 8.671 3.322 ( -5.977 5.125 0.000) 7.873 3.823 ( 3.215 -0.628 0.000) 3.276 3.849 ( 0.825 -0.354 0.000) 0.897 7.795 ( 5.276 -7.185 0.000) 8.914 7.914 ( -6.736 -9.506 0.000) 11.651 8.739 ( 2.724 -5.356 0.000) 6.008 8.833 ( -6.630 -6.439 0.000) 9.242 10.400 ( 2.837 12.894 0.000) 13.202 10.423 ( 0.718 14.142 0.000) 14.161======================= Grid point 48 (19/84) =======================q-point: ( 0.36 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.734 ( 4.014 4.014 0.000) 5.677 1.908 ( -0.317 -0.317 0.000) 0.448 2.029 ( 5.113 5.113 0.000) 7.231 2.076 ( 1.958 1.958 0.000) 2.770 2.578 ( 2.694 2.694 0.000) 3.810 2.652 ( 1.518 1.518 0.000) 2.147 2.667 ( -3.004 -3.004 0.000) 4.248 2.944 ( -0.158 -0.158 0.000) 0.223 3.177 ( 4.402 4.402 0.000) 6.225 3.445 ( -1.979 -1.979 0.000) 2.799 3.776 ( 3.436 3.436 0.000) 4.860 3.832 ( 2.964 2.964 0.000) 4.191 7.669 ( 0.020 0.020 0.000) 0.029 7.884 ( -7.532 -7.532 0.000) 10.652 8.653 ( -2.474 -2.474 0.000) 3.499 8.836 ( -7.840 -7.840 0.000) 11.088 10.500 ( 7.929 7.929 0.000) 11.214 10.571 ( 7.264 7.264 0.000) 10.273======================= Grid point 49 (20/84) =======================q-point: ( 0.45 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.815 ( 3.899 0.407 0.000) 3.920 1.880 ( -2.439 -1.066 0.000) 2.662 2.107 ( 2.246 2.479 0.000) 3.345 2.113 ( 1.308 2.408 0.000) 2.740 2.574 ( -0.107 5.493 0.000) 5.494 2.603 ( -2.836 1.283 0.000) 3.112 2.762 ( 6.802 -0.815 0.000) 6.851 2.886 ( -5.200 -0.225 0.000) 5.205 3.274 ( 5.262 2.444 0.000) 5.802 3.375 ( -4.601 0.368 0.000) 4.616 3.848 ( 2.960 2.723 0.000) 4.022 3.873 ( 0.590 2.299 0.000) 2.373 7.695 ( 2.469 -3.064 0.000) 3.935 7.765 ( -4.608 -5.545 0.000) 7.209 8.637 ( 1.082 -4.442 0.000) 4.572 8.701 ( -5.270 -6.319 0.000) 8.229 10.623 ( 4.097 9.099 0.000) 9.979 10.654 ( 1.165 8.741 0.000) 8.819======================= Grid point 60 (21/84) =======================q-point: ( 0.45 0.45 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.831 ( 1.102 1.102 0.000) 1.559 1.856 ( -1.296 -1.296 0.000) 1.832 2.148 ( 1.343 1.343 0.000) 1.900 2.151 ( 1.092 1.092 0.000) 1.544 2.631 ( 1.533 1.533 0.000) 2.167 2.649 ( 0.884 0.884 0.000) 1.250 2.769 ( 2.643 2.643 0.000) 3.738 2.845 ( -3.695 -3.695 0.000) 5.225 3.316 ( 2.070 2.070 0.000) 2.928 3.356 ( -1.787 -1.787 0.000) 2.528 3.902 ( 2.020 2.020 0.000) 2.857 3.912 ( 1.023 1.023 0.000) 1.447 7.666 ( -0.092 -0.092 0.000) 0.130 7.688 ( -2.370 -2.370 0.000) 3.352 8.579 ( -1.077 -1.077 0.000) 1.524 8.601 ( -3.305 -3.305 0.000) 4.674 10.752 ( 3.721 3.721 0.000) 5.263 10.765 ( 2.447 2.447 0.000) 3.460======================= Grid point 121 (22/84) =======================q-point: ( 0.00 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.334 ( -0.000 -0.000 16.883) 16.883 0.334 ( 0.000 0.000 16.883) 16.883 0.592 ( 0.000 0.000 30.359) 30.359 1.979 ( -0.000 0.000 -5.525) 5.525 1.979 ( 0.000 0.000 -5.525) 5.525 2.453 ( -0.000 -0.000 -3.159) 3.159 2.865 ( 0.000 0.000 2.754) 2.754 2.865 ( -0.000 -0.000 2.754) 2.754 3.390 ( 0.000 0.000 -0.494) 0.494 3.390 ( 0.000 0.000 -0.494) 0.494 3.427 ( -0.000 0.000 -9.498) 9.498 3.794 ( 0.000 0.000 6.208) 6.208 7.897 ( -0.000 -0.000 -0.002) 0.002 7.897 ( 0.000 0.000 -0.002) 0.002 8.775 ( -0.000 0.000 0.059) 0.059 9.103 ( -0.000 0.000 -0.052) 0.052 9.103 ( -0.000 0.000 -0.052) 0.052 11.088 ( 0.000 0.000 -0.233) 0.233======================= Grid point 122 (23/84) =======================q-point: ( 0.09 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.485 ( 12.195 0.000 12.118) 17.192 0.598 ( 20.396 0.000 9.284) 22.410 0.904 ( 26.304 0.000 18.183) 31.977 1.995 ( 1.514 0.000 -5.260) 5.474 2.021 ( 1.191 0.000 -4.057) 4.228 2.405 ( -4.715 0.000 -0.425) 4.734 2.763 ( -2.993 0.000 2.016) 3.609 2.857 ( -0.757 0.000 2.554) 2.664 3.270 ( -2.682 0.000 -6.894) 7.397 3.365 ( -2.516 0.000 -0.445) 2.555 3.520 ( 4.262 0.000 2.159) 4.778 3.666 ( -3.560 0.000 10.309) 10.907 7.930 ( 3.282 0.000 -0.005) 3.282 8.645 ( 20.016 0.000 -24.105) 31.332 8.860 ( 18.289 0.000 -14.042) 23.058 9.087 ( -1.610 0.000 -0.051) 1.611 9.108 ( 0.487 0.000 -0.119) 0.501 10.838 ( -17.529 0.000 9.625) 19.998======================= Grid point 123 (24/84) =======================q-point: ( 0.18 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.796 ( 18.650 0.000 3.529) 18.981 1.025 ( 21.551 0.000 5.146) 22.157 1.466 ( 28.058 0.000 10.478) 29.951 2.005 ( -1.814 0.000 -2.346) 2.966 2.037 ( 2.655 0.000 -4.498) 5.223 2.287 ( -6.526 0.000 2.019) 6.832 2.798 ( 4.272 0.000 -2.658) 5.032 2.836 ( -1.369 0.000 1.982) 2.409 3.237 ( -2.330 0.000 -8.640) 8.948 3.291 ( -4.845 0.000 -0.308) 4.854 3.593 ( 3.353 0.000 3.857) 5.110 3.679 ( 4.389 0.000 5.854) 7.316 8.024 ( 6.099 0.000 -0.014) 6.099 8.716 ( -0.677 0.000 -3.035) 3.110 9.039 ( -3.283 0.000 -0.050) 3.283 9.084 ( -1.310 0.000 -0.761) 1.515 9.249 ( 11.852 0.000 -18.521) 21.988 10.511 ( -15.153 0.000 8.126) 17.195======================= Grid point 124 (25/84) =======================q-point: ( 0.27 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.202 ( 21.569 0.000 -1.688) 21.635 1.434 ( 19.330 0.000 3.260) 19.603 1.887 ( 5.664 0.000 -3.746) 6.791 2.057 ( 14.389 0.000 6.787) 15.909 2.095 ( 2.975 0.000 -3.323) 4.461 2.164 ( -4.839 0.000 3.843) 6.180 2.805 ( -1.547 0.000 1.138) 1.920 2.862 ( 0.948 0.000 -4.066) 4.175 3.157 ( -5.185 0.000 -3.251) 6.120 3.175 ( -6.729 0.000 -0.115) 6.730 3.690 ( 6.479 0.000 0.366) 6.490 3.792 ( 6.214 0.000 3.701) 7.232 8.167 ( 8.086 0.000 -0.025) 8.087 8.690 ( -1.658 0.000 -1.299) 2.106 8.956 ( -5.017 0.000 -0.049) 5.017 9.016 ( -5.419 0.000 0.027) 5.419 9.419 ( 6.492 0.000 -10.202) 12.092 10.237 ( -12.428 0.000 5.636) 13.646======================= Grid point 125 (26/84) =======================q-point: ( 0.36 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.632 ( 21.136 0.000 -5.001) 21.719 1.782 ( 15.326 0.000 1.995) 15.455 1.899 ( 0.191 0.000 -4.509) 4.513 2.044 ( -4.978 0.000 1.265) 5.137 2.145 ( 1.720 0.000 -1.880) 2.548 2.395 ( 11.163 0.000 5.639) 12.507 2.781 ( -0.598 0.000 0.262) 0.653 2.818 ( -3.719 0.000 -5.311) 6.484 3.030 ( -7.621 0.000 0.045) 7.621 3.065 ( -3.839 0.000 4.904) 6.228 3.830 ( 6.889 0.000 -1.192) 6.991 3.905 ( 4.749 0.000 2.084) 5.186 8.339 ( 9.053 0.000 -0.036) 9.053 8.662 ( -0.772 0.000 -0.652) 1.011 8.839 ( -6.706 0.000 -0.049) 6.706 8.883 ( -7.327 0.000 -0.213) 7.330 9.540 ( 6.158 0.000 -5.145) 8.024 10.015 ( -10.018 0.000 3.898) 10.750======================= Grid point 126 (27/84) =======================q-point: ( 0.45 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.898 ( 2.744 0.000 -4.011) 4.860 1.957 ( -3.647 0.000 -0.769) 3.727 2.030 ( 9.270 0.000 0.821) 9.306 2.055 ( 18.016 0.000 -5.143) 18.736 2.144 ( -2.426 0.000 -0.437) 2.465 2.372 ( -11.944 0.000 -5.440) 13.125 2.796 ( 2.496 0.000 -0.155) 2.501 2.855 ( 6.676 0.000 4.981) 8.330 2.886 ( -6.333 0.000 -0.001) 6.333 2.981 ( -5.240 0.000 6.773) 8.563 3.939 ( 3.683 0.000 -0.504) 3.718 3.966 ( 1.025 0.000 0.711) 1.248 8.520 ( 9.008 0.000 -0.044) 9.008 8.672 ( 2.076 0.000 -0.460) 2.126 8.691 ( -8.132 0.000 -0.047) 8.132 8.749 ( -5.601 0.000 -0.389) 5.615 9.673 ( 7.339 0.000 -1.451) 7.481 9.832 ( -8.596 0.000 1.615) 8.747======================= Grid point 133 (28/84) =======================q-point: ( 0.09 0.09 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.626 ( 10.501 10.501 10.357) 18.106 0.678 ( 12.463 12.463 9.486) 20.016 1.168 ( 21.498 21.498 11.519) 32.512 2.000 ( -1.020 -1.020 -2.178) 2.612 2.041 ( 2.976 2.976 -5.615) 7.017 2.358 ( -4.300 -4.300 0.419) 6.095 2.750 ( 0.447 0.447 -0.988) 1.173 2.873 ( 0.541 0.541 2.844) 2.945 3.225 ( -1.866 -1.866 -8.354) 8.761 3.425 ( 1.781 1.781 -0.611) 2.592 3.507 ( 0.420 0.420 3.741) 3.788 3.640 ( -1.113 -1.113 8.247) 8.396 7.820 ( -3.181 -3.181 0.684) 4.550 8.809 ( 1.173 1.173 -0.431) 1.713 9.001 ( -5.152 -5.152 -0.002) 7.287 9.064 ( 18.980 18.980 -29.345) 39.769 9.186 ( 5.298 5.298 -2.893) 8.032 10.700 ( -11.611 -11.611 9.716) 19.080======================= Grid point 134 (29/84) =======================q-point: ( 0.18 0.09 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 424Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.885 ( 16.254 8.853 3.850) 18.905 1.033 ( 20.113 2.558 7.138) 21.495 1.630 ( 22.689 13.639 5.471) 27.033 1.985 ( 0.395 -0.170 0.099) 0.442 2.100 ( 2.745 4.707 -5.344) 7.633 2.254 ( -5.684 -3.028 1.532) 6.620 2.788 ( 2.495 -0.973 -2.803) 3.877 2.869 ( -0.774 2.759 2.421) 3.752 3.197 ( -1.659 -1.935 -8.533) 8.906 3.376 ( -5.091 6.171 0.410) 8.010 3.571 ( 4.458 -2.135 3.278) 5.931 3.663 ( 3.752 -1.259 4.825) 6.240 7.841 ( 4.261 -11.313 0.648) 12.106 8.804 ( -0.888 3.622 -0.965) 3.852 8.888 ( -6.253 -9.146 0.071) 11.079 9.200 ( 0.614 5.694 -0.955) 5.806 9.406 ( 10.608 13.448 -17.603) 24.561 10.449 ( -12.626 -5.708 7.357) 15.688======================= Grid point 135 (30/84) =======================q-point: ( 0.27 0.09 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 424Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.248 ( 19.614 4.809 -1.142) 20.227 1.429 ( 19.145 0.239 5.277) 19.860 1.886 ( 1.946 -0.211 -4.873) 5.252 2.123 ( -0.632 1.858 -1.401) 2.411 2.164 ( 0.874 3.901 -2.326) 4.625 2.168 ( 14.433 7.180 9.283) 18.602 2.809 ( -0.928 -3.392 -4.124) 5.419 2.852 ( -0.865 3.187 1.262) 3.535 3.141 ( -4.217 -1.342 -2.539) 5.102 3.254 ( -6.542 6.724 0.384) 9.389 3.678 ( 6.370 -1.101 0.056) 6.465 3.769 ( 6.111 -2.268 3.109) 7.222 7.959 ( 7.096 -14.234 0.400) 15.909 8.750 ( -7.398 -11.909 0.027) 14.020 8.785 ( -1.072 3.721 -0.628) 3.923 9.165 ( -4.067 6.509 -0.251) 7.679 9.565 ( 6.289 13.498 -10.077) 17.980 10.220 ( -10.130 -1.276 5.246) 11.479======================= Grid point 136 (31/84) =======================q-point: ( 0.36 0.09 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 424Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.636 ( 18.694 0.630 -4.072) 19.143 1.775 ( 14.659 -0.221 2.721) 14.911 1.902 ( 1.702 0.196 -2.649) 3.155 2.041 ( -4.001 -0.139 0.639) 4.055 2.190 ( 0.907 4.242 -2.672) 5.095 2.458 ( 8.325 5.512 3.006) 10.428 2.774 ( -1.056 -2.928 -4.110) 5.156 2.826 ( -1.182 4.055 0.468) 4.249 3.029 ( -6.418 -0.709 4.286) 7.750 3.141 ( -4.760 7.060 0.615) 8.536 3.812 ( 6.559 -1.712 -1.141) 6.874 3.882 ( 4.776 -2.245 1.865) 5.597 8.110 ( 7.932 -15.312 0.241) 17.246 8.593 ( -8.236 -14.130 0.055) 16.355 8.777 ( 0.461 4.559 -0.425) 4.602 9.050 ( -6.915 6.037 -0.256) 9.183 9.679 ( 5.492 13.214 -5.478) 15.323 10.047 ( -7.495 3.477 3.427) 8.945======================= Grid point 137 (32/84) =======================q-point: ( 0.45 0.09 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 424Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.899 ( 2.143 0.038 -2.785) 3.514 1.932 ( 3.762 -2.539 -0.380) 4.554 1.979 ( 5.878 -1.256 -2.682) 6.582 2.070 ( 5.014 -0.918 0.074) 5.098 2.208 ( 4.552 5.679 -2.545) 7.710 2.412 ( -10.180 3.416 -5.055) 11.868 2.797 ( 1.651 0.040 2.061) 2.641 2.835 ( -0.372 -0.317 1.460) 1.540 2.952 ( 1.732 5.063 4.259) 6.839 3.047 ( -5.171 6.085 2.949) 8.512 3.917 ( 3.561 -2.138 -0.394) 4.173 3.943 ( 1.034 -2.201 0.706) 2.532 8.269 ( 7.997 -15.530 0.131) 17.468 8.429 ( -8.155 -15.076 0.053) 17.140 8.814 ( 3.450 4.932 -0.292) 6.027 8.913 ( -6.333 5.285 -0.242) 8.252 9.791 ( 5.836 11.405 -2.017) 12.969 9.912 ( -6.355 7.995 1.000) 10.262======================= Grid point 145 (33/84) =======================q-point: ( 0.18 0.18 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.126 ( 13.863 13.863 3.348) 19.890 1.165 ( 11.378 11.378 6.799) 17.468 1.850 ( 4.695 4.695 -4.420) 7.976 2.087 ( 13.000 13.000 7.167) 19.733 2.180 ( -4.093 -4.093 1.127) 5.898 2.199 ( 4.697 4.697 -5.614) 8.698 2.761 ( -1.689 -1.689 -3.459) 4.204 2.919 ( 1.890 1.890 2.713) 3.808 3.163 ( -1.962 -1.962 -6.477) 7.047 3.492 ( -0.206 -0.206 4.507) 4.516 3.530 ( 3.425 3.425 -0.701) 4.895 3.651 ( 0.665 0.665 2.337) 2.519 7.707 ( -1.951 -1.951 1.186) 3.004 8.699 ( -9.789 -9.789 0.142) 13.844 8.825 ( -0.678 -0.678 -0.623) 1.144 9.272 ( 1.014 1.014 -0.420) 1.495 9.673 ( 11.959 11.959 -13.120) 21.405 10.317 ( -6.732 -6.732 5.793) 11.144======================= Grid point 146 (34/84) =======================q-point: ( 0.27 0.18 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 424Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.389 ( 13.692 8.642 1.626) 16.273 1.475 ( 17.162 5.141 4.845) 18.559 1.886 ( 0.861 0.415 -3.835) 3.952 2.099 ( -3.736 -2.009 1.027) 4.364 2.274 ( 2.636 6.382 -4.839) 8.432 2.390 ( 14.477 12.207 4.549) 19.476 2.724 ( -1.800 -4.443 -4.730) 6.735 2.941 ( 0.342 4.850 2.094) 5.294 3.102 ( -4.361 -2.585 -0.086) 5.070 3.407 ( -5.163 7.798 1.338) 9.447 3.655 ( 5.851 -0.735 -0.581) 5.926 3.711 ( 5.536 -3.144 1.400) 6.519 7.738 ( 4.190 -7.147 0.855) 8.328 8.503 ( -9.787 -12.385 0.188) 15.786 8.802 ( -1.203 -1.459 -0.411) 1.935 9.229 ( -5.158 -0.425 -0.298) 5.184 9.868 ( 7.904 15.163 -8.857) 19.257 10.210 ( -3.775 0.749 4.140) 5.653======================= Grid point 147 (35/84) =======================q-point: ( 0.36 0.18 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 424Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.661 ( 13.121 1.838 0.102) 13.249 1.793 ( 13.226 2.432 0.798) 13.472 1.911 ( 2.193 0.863 -0.091) 2.358 2.040 ( -1.880 0.078 0.126) 1.885 2.299 ( 0.011 6.294 -3.516) 7.210 2.564 ( 0.833 3.567 -3.748) 5.241 2.736 ( 4.242 -0.006 0.047) 4.243 2.923 ( -3.155 4.280 1.243) 5.461 3.023 ( -1.286 1.223 4.913) 5.224 3.302 ( -5.401 8.297 0.323) 9.905 3.768 ( 5.638 -2.361 -0.900) 6.179 3.827 ( 5.050 -2.843 1.146) 5.908 7.849 ( 6.562 -10.240 0.446) 12.170 8.314 ( -9.112 -13.500 0.161) 16.288 8.791 ( 0.354 -2.256 -0.180) 2.290 9.089 ( -8.200 -2.060 -0.131) 8.456 9.996 ( 5.159 16.879 -5.738) 18.560 10.160 ( -1.637 7.685 2.139) 8.144======================= Grid point 148 (36/84) =======================q-point: ( 0.45 0.18 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 424Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.872 ( 6.315 -1.854 1.689) 6.795 1.917 ( 1.279 0.610 -1.314) 1.932 1.971 ( 3.434 0.282 -2.564) 4.295 2.051 ( -0.231 -0.525 -1.270) 1.393 2.330 ( 5.698 6.275 -1.774) 8.660 2.486 ( -7.257 3.750 -3.990) 9.091 2.803 ( 1.671 0.266 2.283) 2.842 2.842 ( -3.205 1.155 2.442) 4.191 3.078 ( 5.359 7.157 2.699) 9.339 3.192 ( -5.690 7.815 0.930) 9.711 3.864 ( 3.432 -2.838 -0.078) 4.454 3.890 ( 0.983 -2.727 0.604) 2.961 7.989 ( 7.416 -12.124 0.218) 14.214 8.143 ( -8.149 -13.257 0.140) 15.562 8.827 ( 3.519 -2.738 -0.040) 4.459 8.932 ( -6.933 -2.767 -0.010) 7.465 10.079 ( 3.233 16.066 -3.002) 16.661 10.128 ( -1.857 12.864 -0.319) 13.001======================= Grid point 157 (37/84) =======================q-point: ( 0.27 0.27 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.550 ( 7.749 7.749 5.430) 12.230 1.653 ( 11.524 11.524 0.169) 16.299 1.904 ( 1.358 1.358 -1.657) 2.537 2.062 ( -1.526 -1.526 0.564) 2.231 2.389 ( 4.587 4.587 -4.840) 8.094 2.576 ( 2.623 2.623 -4.197) 5.601 2.677 ( 3.164 3.164 0.741) 4.536 3.027 ( 3.491 3.491 1.913) 5.295 3.040 ( -3.415 -3.415 3.425) 5.920 3.502 ( -0.117 -0.117 2.057) 2.064 3.676 ( 1.152 1.152 -0.814) 1.821 3.684 ( 4.062 4.062 -0.507) 5.766 7.670 ( -0.191 -0.191 0.607) 0.665 8.268 ( -11.092 -11.092 0.177) 15.688 8.758 ( -2.449 -2.449 -0.144) 3.467 9.152 ( -6.794 -6.794 -0.164) 9.609 10.131 ( 10.912 10.912 -7.081) 16.980 10.256 ( 3.652 3.652 2.328) 5.665======================= Grid point 158 (38/84) =======================q-point: ( 0.36 0.27 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 424Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.709 ( 7.994 2.947 3.876) 9.360 1.869 ( 8.906 4.830 -2.778) 10.505 1.933 ( 1.220 1.079 2.099) 2.657 2.048 ( 0.384 0.883 -0.440) 1.059 2.428 ( -0.382 6.531 -3.678) 7.505 2.579 ( 0.627 -0.973 -6.588) 6.689 2.762 ( 2.181 0.930 2.663) 3.566 2.964 ( -3.945 1.336 4.164) 5.890 3.101 ( 4.488 4.859 1.985) 6.906 3.437 ( -4.980 4.263 0.839) 6.609 3.738 ( 4.582 -0.089 -0.406) 4.601 3.792 ( 4.987 -0.028 0.114) 4.989 7.707 ( 3.444 -4.245 0.178) 5.469 8.068 ( -8.906 -11.026 0.051) 14.174 8.722 ( -0.742 -3.939 0.033) 4.008 8.990 ( -8.649 -7.076 -0.023) 11.175 10.299 ( 6.090 12.634 -4.573) 14.752 10.336 ( 3.834 9.666 -0.458) 10.409======================= Grid point 159 (39/84) =======================q-point: ( 0.45 0.27 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 424Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.850 ( 5.749 -0.402 3.062) 6.526 1.925 ( -1.810 -0.106 2.403) 3.010 1.994 ( 4.158 2.108 -4.361) 6.384 2.056 ( -1.243 1.011 -2.681) 3.124 2.452 ( 4.068 5.992 -0.929) 7.301 2.553 ( -4.200 2.845 -2.349) 5.590 2.799 ( 3.002 -0.481 2.082) 3.685 2.880 ( -4.508 2.180 1.967) 5.380 3.209 ( 5.990 5.310 1.333) 8.115 3.328 ( -5.815 5.110 0.607) 7.765 3.825 ( 3.419 -0.525 0.215) 3.466 3.853 ( 0.852 -0.528 0.343) 1.059 7.795 ( 5.216 -7.394 -0.060) 9.049 7.913 ( -6.775 -9.686 -0.076) 11.820 8.740 ( 2.727 -5.327 0.080) 5.985 8.834 ( -6.606 -6.437 0.060) 9.224 10.380 ( 2.228 13.121 -2.707) 13.581 10.390 ( 1.248 13.056 -2.578) 13.366======================= Grid point 169 (40/84) =======================q-point: ( 0.36 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.777 ( 3.801 3.801 4.306) 6.887 1.942 ( -0.419 -0.419 3.191) 3.245 1.968 ( 4.735 4.735 -4.428) 8.029 2.073 ( 1.390 1.390 -1.469) 2.454 2.544 ( 2.995 2.995 -3.480) 5.482 2.566 ( 1.711 1.711 -4.174) 4.824 2.753 ( -0.858 -0.858 3.787) 3.976 2.979 ( -1.085 -1.085 3.407) 3.737 3.185 ( 4.149 4.149 0.805) 5.923 3.452 ( -2.159 -2.159 0.828) 3.163 3.777 ( 3.640 3.640 0.106) 5.149 3.830 ( 3.036 3.036 -0.189) 4.298 7.667 ( -0.171 -0.171 -0.239) 0.340 7.882 ( -7.689 -7.689 -0.228) 10.877 8.655 ( -2.464 -2.464 0.119) 3.487 8.836 ( -7.822 -7.822 0.014) 11.062 10.488 ( 7.304 7.304 -1.454) 10.431 10.521 ( 7.462 7.462 -4.621) 11.520======================= Grid point 170 (41/84) =======================q-point: ( 0.45 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 424Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.853 ( 3.629 0.537 3.712) 5.219 1.914 ( -2.353 -0.931 3.348) 4.196 2.048 ( 3.159 2.992 -4.467) 6.235 2.086 ( -0.517 1.750 -3.371) 3.833 2.562 ( 1.424 4.726 -1.234) 5.087 2.597 ( -1.185 1.645 -1.350) 2.436 2.792 ( 5.115 0.028 2.689) 5.779 2.908 ( -5.495 0.186 2.225) 5.931 3.280 ( 5.183 2.165 0.598) 5.649 3.380 ( -4.648 0.302 0.584) 4.694 3.850 ( 2.931 2.680 0.238) 3.979 3.874 ( 0.722 2.209 0.058) 2.325 7.690 ( 2.404 -3.280 -0.496) 4.097 7.760 ( -4.688 -5.758 -0.476) 7.440 8.638 ( 1.063 -4.442 0.103) 4.569 8.702 ( -5.247 -6.316 0.059) 8.211 10.595 ( 3.339 8.648 -2.673) 9.648 10.613 ( 1.769 8.653 -3.973) 9.685======================= Grid point 181 (42/84) =======================q-point: ( 0.45 0.45 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.869 ( 1.039 1.039 3.739) 4.018 1.892 ( -1.200 -1.200 3.562) 3.946 2.099 ( 1.827 1.827 -4.177) 4.912 2.112 ( 0.546 0.546 -3.839) 3.916 2.620 ( 0.873 0.873 -1.502) 1.944 2.622 ( 0.971 0.971 -2.713) 3.040 2.817 ( 2.735 2.735 4.334) 5.809 2.880 ( -2.787 -2.787 3.592) 5.332 3.318 ( 1.992 1.992 0.183) 2.823 3.359 ( -1.925 -1.925 0.309) 2.739 3.903 ( 1.952 1.952 0.109) 2.762 3.912 ( 1.049 1.049 0.008) 1.484 7.658 ( -0.182 -0.182 -0.809) 0.849 7.680 ( -2.469 -2.469 -0.798) 3.582 8.580 ( -1.083 -1.083 0.097) 1.534 8.602 ( -3.292 -3.292 0.078) 4.656 10.717 ( 3.380 3.380 -3.435) 5.886 10.725 ( 2.602 2.602 -3.920) 5.377======================= Grid point 242 (43/84) =======================q-point: ( 0.00 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.634 ( 0.000 0.000 13.980) 13.980 0.634 ( -0.000 0.000 13.980) 13.980 1.153 ( 0.000 0.000 27.874) 27.874 1.845 ( 0.000 0.000 -7.744) 7.744 1.845 ( -0.000 0.000 -7.744) 7.744 2.343 ( 0.000 0.000 -8.884) 8.884 2.925 ( 0.000 0.000 3.073) 3.073 2.925 ( 0.000 0.000 3.073) 3.073 3.254 ( 0.000 0.000 -7.793) 7.793 3.377 ( 0.000 0.000 -0.718) 0.718 3.377 ( 0.000 0.000 -0.718) 0.718 3.893 ( 0.000 0.000 3.989) 3.989 7.897 ( 0.000 0.000 -0.002) 0.002 7.897 ( 0.000 0.000 -0.002) 0.002 8.777 ( -0.000 -0.000 0.073) 0.073 9.102 ( 0.000 -0.000 -0.065) 0.065 9.102 ( 0.000 0.000 -0.065) 0.065 11.082 ( 0.000 0.000 -0.290) 0.290======================= Grid point 243 (44/84) =======================q-point: ( 0.09 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.762 ( 8.568 0.000 15.158) 17.412 0.803 ( 14.978 0.000 10.963) 18.561 1.279 ( 14.109 0.000 18.585) 23.334 1.867 ( 2.096 0.000 -7.442) 7.732 1.897 ( 3.143 0.000 -6.557) 7.271 2.359 ( 1.952 0.000 -5.765) 6.087 2.810 ( -9.045 0.000 3.281) 9.622 2.913 ( -1.184 0.000 2.853) 3.089 3.128 ( -4.610 0.000 -7.476) 8.783 3.353 ( -2.392 0.000 -0.642) 2.476 3.541 ( 8.700 0.000 0.508) 8.715 3.819 ( -4.947 0.000 5.466) 7.372 7.930 ( 3.274 0.000 -0.006) 3.274 8.256 ( 26.387 0.000 -12.037) 29.003 8.797 ( 2.632 0.000 -0.689) 2.721 9.086 ( -1.609 0.000 -0.064) 1.610 9.108 ( 0.397 0.000 0.015) 0.397 10.937 ( -13.022 0.000 2.456) 13.251======================= Grid point 244 (45/84) =======================q-point: ( 0.18 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.941 ( 10.930 0.000 11.348) 15.755 1.152 ( 18.789 0.000 7.435) 20.207 1.630 ( 15.474 0.000 1.512) 15.547 1.926 ( 3.760 0.000 -6.567) 7.567 1.957 ( 6.195 0.000 2.144) 6.556 2.368 ( -3.190 0.000 4.697) 5.678 2.719 ( 1.317 0.000 -5.116) 5.282 2.879 ( -2.162 0.000 2.225) 3.102 3.069 ( -1.805 0.000 -8.319) 8.512 3.283 ( -4.624 0.000 -0.434) 4.645 3.674 ( 3.965 0.000 4.024) 5.649 3.769 ( 1.127 0.000 3.253) 3.442 8.024 ( 6.086 0.000 -0.017) 6.086 8.613 ( 7.021 0.000 -7.392) 10.195 8.945 ( 12.525 0.000 -8.418) 15.091 9.037 ( -3.281 0.000 -0.063) 3.282 9.102 ( -1.267 0.000 -0.441) 1.341 10.639 ( -15.568 0.000 4.949) 16.336======================= Grid point 245 (46/84) =======================q-point: ( 0.27 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.214 ( 16.084 0.000 3.697) 16.503 1.518 ( 17.611 0.000 5.191) 18.360 1.756 ( 1.255 0.000 -9.400) 9.484 2.010 ( 4.527 0.000 -5.164) 6.867 2.183 ( 3.589 0.000 6.560) 7.477 2.306 ( 6.023 0.000 8.886) 10.735 2.756 ( -0.005 0.000 -6.183) 6.183 2.831 ( -2.550 0.000 1.297) 2.861 3.075 ( 2.675 0.000 -5.121) 5.777 3.172 ( -6.486 0.000 -0.156) 6.487 3.725 ( 3.109 0.000 2.720) 4.131 3.849 ( 5.070 0.000 2.052) 5.470 8.166 ( 8.073 0.000 -0.032) 8.073 8.657 ( -0.152 0.000 -1.935) 1.941 8.955 ( -5.016 0.000 -0.061) 5.017 9.015 ( -5.448 0.000 -0.079) 5.448 9.215 ( 11.371 0.000 -9.605) 14.885 10.348 ( -13.443 0.000 5.325) 14.460======================= Grid point 246 (47/84) =======================q-point: ( 0.36 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.550 ( 16.731 0.000 -2.602) 16.932 1.793 ( 3.666 0.000 -6.215) 7.215 1.835 ( 13.811 0.000 3.387) 14.220 2.080 ( -7.126 0.000 2.604) 7.587 2.095 ( 3.593 0.000 -3.233) 4.834 2.436 ( -2.745 0.000 -2.543) 3.742 2.787 ( -1.431 0.000 0.312) 1.464 2.798 ( 7.442 0.000 3.745) 8.331 3.031 ( -7.518 0.000 0.056) 7.519 3.126 ( 1.095 0.000 1.253) 1.664 3.820 ( 6.037 0.000 0.111) 6.038 3.939 ( 3.576 0.000 1.312) 3.809 8.338 ( 9.042 0.000 -0.045) 9.042 8.647 ( -0.326 0.000 -0.813) 0.876 8.838 ( -6.705 0.000 -0.061) 6.705 8.877 ( -7.597 0.000 -0.359) 7.606 9.428 ( 10.438 0.000 -5.703) 11.895 10.100 ( -11.859 0.000 4.332) 12.626======================= Grid point 247 (48/84) =======================q-point: ( 0.45 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.801 ( 7.701 0.000 -5.220) 9.304 1.933 ( -3.768 0.000 -1.684) 4.127 1.973 ( 10.987 0.000 -2.896) 11.363 2.051 ( 7.613 0.000 1.376) 7.736 2.131 ( -0.597 0.000 -0.897) 1.078 2.253 ( -13.083 0.000 -6.021) 14.402 2.793 ( 2.440 0.000 -0.189) 2.448 2.886 ( -6.549 0.000 -0.006) 6.549 2.975 ( 8.248 0.000 6.438) 10.463 3.098 ( -3.907 0.000 4.866) 6.240 3.932 ( 4.447 0.000 -0.226) 4.453 3.977 ( 0.010 0.000 0.453) 0.453 8.519 ( 9.001 0.000 -0.054) 9.002 8.662 ( 2.162 0.000 -0.557) 2.232 8.690 ( -8.130 0.000 -0.059) 8.130 8.740 ( -5.688 0.000 -0.511) 5.711 9.641 ( 11.097 0.000 -1.646) 11.218 9.868 ( -11.592 0.000 1.900) 11.746======================= Grid point 254 (49/84) =======================q-point: ( 0.09 0.09 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.870 ( 7.099 7.099 14.076) 17.289 0.892 ( 10.652 10.652 11.722) 19.088 1.412 ( 12.846 12.846 11.037) 21.256 1.903 ( 2.793 2.793 -8.148) 9.055 1.917 ( 2.055 2.055 -3.731) 4.729 2.366 ( 0.329 0.329 -1.918) 1.974 2.732 ( -4.740 -4.740 0.211) 6.706 2.935 ( 0.596 0.596 3.198) 3.307 3.067 ( -3.403 -3.403 -7.896) 9.248 3.410 ( 1.674 1.674 -0.879) 2.525 3.557 ( 2.796 2.796 1.769) 4.332 3.777 ( -3.193 -3.193 5.262) 6.934 7.834 ( -2.652 -2.652 0.744) 3.823 8.606 ( 23.471 23.471 -16.169) 36.921 8.800 ( 0.836 0.836 -0.445) 1.263 9.001 ( -5.091 -5.091 -0.004) 7.200 9.178 ( 3.344 3.344 -0.050) 4.729 10.820 ( -10.609 -10.609 3.719) 15.457======================= Grid point 255 (50/84) =======================q-point: ( 0.18 0.09 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 424Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.023 ( 9.968 7.986 10.283) 16.398 1.195 ( 17.439 4.294 9.124) 20.144 1.677 ( 9.440 3.825 -3.629) 10.812 1.967 ( 3.540 3.678 -7.820) 9.339 2.012 ( 10.004 6.040 5.386) 12.867 2.336 ( -3.598 -2.790 5.914) 7.464 2.700 ( 1.070 -1.542 -6.101) 6.383 2.919 ( -1.730 3.348 2.117) 4.322 3.036 ( 0.275 -1.904 -7.541) 7.783 3.372 ( -4.482 7.238 -0.564) 8.532 3.645 ( 4.188 -2.811 3.834) 6.335 3.741 ( 0.796 -2.502 2.932) 3.935 7.855 ( 3.981 -10.109 0.734) 10.889 8.778 ( -0.196 6.252 -1.869) 6.529 8.890 ( -6.150 -9.022 0.060) 10.919 9.050 ( 16.657 12.732 -12.878) 24.605 9.222 ( 1.132 6.513 -1.201) 6.719 10.571 ( -13.256 -6.276 4.986) 15.491======================= Grid point 256 (51/84) =======================q-point: ( 0.27 0.09 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 424Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.272 ( 14.616 5.852 3.952) 16.233 1.543 ( 16.872 2.248 6.412) 18.189 1.764 ( 2.136 0.990 -7.975) 8.316 2.044 ( 3.984 3.407 -5.987) 7.957 2.181 ( -2.431 -1.028 3.856) 4.673 2.347 ( 10.462 4.594 7.887) 13.884 2.707 ( -0.417 -3.729 -5.199) 6.411 2.884 ( -2.012 4.556 1.619) 5.237 3.074 ( 3.073 0.126 -4.307) 5.292 3.257 ( -6.661 7.462 -0.099) 10.003 3.705 ( 3.307 -1.914 2.275) 4.447 3.817 ( 5.284 -3.126 1.774) 6.391 7.968 ( 6.874 -13.402 0.467) 15.070 8.750 ( -6.692 -9.886 -0.006) 11.938 8.771 ( -1.388 2.502 -0.790) 2.969 9.159 ( -3.743 6.403 -0.313) 7.424 9.356 ( 11.045 13.604 -10.329) 20.341 10.325 ( -11.225 -1.972 5.040) 12.462======================= Grid point 257 (52/84) =======================q-point: ( 0.36 0.09 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 424Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.575 ( 14.949 2.596 -1.862) 15.286 1.786 ( 5.431 0.212 -2.447) 5.960 1.885 ( 12.492 3.574 1.847) 13.124 2.067 ( -5.631 -0.974 2.391) 6.195 2.122 ( 2.039 2.694 -4.138) 5.342 2.441 ( -3.585 0.311 -4.937) 6.110 2.780 ( 7.858 -0.733 4.280) 8.978 2.837 ( -2.172 4.549 0.585) 5.074 3.085 ( -4.441 2.372 1.690) 5.311 3.154 ( -1.455 4.838 0.312) 5.062 3.801 ( 6.015 -1.793 -0.019) 6.277 3.912 ( 3.851 -2.529 1.255) 4.775 8.116 ( 7.800 -14.839 0.303) 16.767 8.594 ( -8.275 -13.916 0.043) 16.190 8.767 ( 0.667 4.859 -0.554) 4.936 9.044 ( -6.937 6.076 -0.307) 9.227 9.558 ( 9.539 12.582 -6.286) 16.994 10.121 ( -9.557 2.442 3.803) 10.572======================= Grid point 258 (53/84) =======================q-point: ( 0.45 0.09 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 424Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.809 ( 7.745 0.811 -5.157) 9.340 1.923 ( 4.441 -0.981 -0.513) 4.577 1.951 ( -0.562 -0.268 -0.961) 1.145 2.080 ( 0.544 -1.400 1.134) 1.882 2.154 ( 5.089 5.400 -2.665) 7.884 2.306 ( -8.005 4.366 -5.290) 10.542 2.819 ( 1.104 2.220 0.261) 2.493 2.869 ( -1.779 -0.973 1.529) 2.540 3.039 ( 3.055 5.171 4.576) 7.550 3.119 ( -3.196 2.505 3.707) 5.498 3.912 ( 4.349 -1.925 -0.114) 4.758 3.955 ( 0.145 -2.123 0.552) 2.199 8.272 ( 7.872 -15.235 0.172) 17.150 8.430 ( -8.096 -14.834 0.050) 16.900 8.807 ( 3.556 5.224 -0.395) 6.331 8.908 ( -6.346 5.525 -0.327) 8.420 9.746 ( 9.454 10.260 -2.359) 14.150 9.934 ( -9.432 6.706 1.179) 11.633======================= Grid point 266 (54/84) =======================q-point: ( 0.18 0.18 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.225 ( 10.996 10.996 6.956) 17.035 1.337 ( 10.683 10.683 10.462) 18.377 1.744 ( 2.719 2.719 -7.170) 8.136 2.056 ( 4.739 4.739 -8.880) 11.126 2.163 ( 4.866 4.866 3.426) 7.687 2.305 ( 3.207 3.207 8.900) 9.989 2.663 ( -2.067 -2.067 -6.220) 6.872 2.978 ( 1.640 1.640 3.046) 3.828 3.031 ( 2.014 2.014 -6.936) 7.498 3.513 ( 3.460 3.460 -0.991) 4.993 3.580 ( -0.866 -0.866 4.313) 4.484 3.693 ( -1.444 -1.444 1.737) 2.680 7.734 ( -1.990 -1.990 1.357) 3.124 8.702 ( -9.698 -9.698 0.179) 13.716 8.811 ( -0.539 -0.539 -0.684) 1.024 9.258 ( 2.537 2.537 -1.181) 3.778 9.413 ( 14.453 14.453 -12.084) 23.744 10.424 ( -7.628 -7.628 4.878) 11.839======================= Grid point 267 (55/84) =======================q-point: ( 0.27 0.18 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 424Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.439 ( 10.839 10.439 3.599) 15.473 1.600 ( 14.021 3.455 7.784) 16.405 1.802 ( 3.917 3.001 -4.727) 6.833 2.124 ( -1.568 0.955 -0.572) 1.923 2.157 ( 1.650 2.303 -4.510) 5.326 2.451 ( 4.437 3.556 -1.158) 5.803 2.655 ( 3.698 0.147 0.198) 3.706 2.986 ( -0.678 5.100 2.302) 5.637 3.083 ( 2.113 0.795 -1.969) 2.996 3.430 ( -6.391 9.139 0.784) 11.179 3.660 ( 3.760 -2.030 1.008) 4.390 3.733 ( 5.799 -4.924 0.880) 7.658 7.757 ( 3.688 -7.075 1.010) 8.043 8.507 ( -9.790 -12.314 0.225) 15.733 8.793 ( -0.929 -1.177 -0.464) 1.570 9.223 ( -5.064 -0.354 -0.221) 5.081 9.676 ( 11.306 16.499 -10.038) 22.378 10.294 ( -5.255 -0.604 4.182) 6.743======================= Grid point 268 (56/84) =======================q-point: ( 0.36 0.18 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 424Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.654 ( 10.497 5.227 -0.893) 11.761 1.805 ( 6.087 1.495 1.135) 6.370 1.952 ( 10.472 3.085 3.116) 11.353 2.048 ( -4.408 -0.872 1.703) 4.805 2.207 ( 1.697 5.648 -5.752) 8.238 2.443 ( -2.094 -0.055 -7.662) 7.943 2.785 ( 6.009 1.088 3.542) 7.060 2.945 ( -3.401 5.506 1.026) 6.553 3.107 ( 0.873 1.369 3.496) 3.855 3.308 ( -5.478 8.804 0.257) 10.373 3.757 ( 5.902 -2.299 -0.258) 6.339 3.848 ( 4.732 -3.565 0.961) 6.002 7.859 ( 6.200 -10.304 0.555) 12.038 8.318 ( -9.167 -13.487 0.174) 16.308 8.787 ( 0.556 -1.970 -0.225) 2.059 9.086 ( -8.030 -1.884 -0.157) 8.249 9.867 ( 8.219 16.724 -6.879) 19.864 10.206 ( -4.003 5.983 2.377) 7.581======================= Grid point 269 (57/84) =======================q-point: ( 0.45 0.18 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 424Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.836 ( 7.215 1.943 -4.677) 8.815 1.916 ( 4.783 0.400 2.336) 5.338 1.960 ( -3.176 0.881 -1.285) 3.538 2.043 ( -3.251 -1.662 1.745) 4.047 2.286 ( 7.361 7.080 -2.460) 10.505 2.402 ( -3.187 4.877 -4.622) 7.436 2.846 ( 0.790 -0.432 1.776) 1.992 2.873 ( -2.873 2.015 0.835) 3.607 3.145 ( 3.033 5.282 3.692) 7.122 3.216 ( -3.979 6.823 1.352) 8.014 3.865 ( 4.158 -2.502 0.172) 4.855 3.903 ( 0.507 -2.802 0.677) 2.927 7.994 ( 7.241 -12.255 0.274) 14.237 8.146 ( -8.119 -13.332 0.153) 15.610 8.826 ( 3.621 -2.503 -0.073) 4.403 8.932 ( -6.882 -2.569 -0.042) 7.346 10.010 ( 6.308 15.010 -3.658) 16.687 10.120 ( -4.809 11.286 -0.421) 12.275======================= Grid point 278 (58/84) =======================q-point: ( 0.27 0.27 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.647 ( 8.360 8.360 -0.755) 11.847 1.692 ( 6.909 6.909 9.030) 13.305 1.887 ( 5.605 5.605 -0.204) 7.929 2.083 ( -2.549 -2.549 2.125) 4.184 2.263 ( 5.381 5.381 -8.100) 11.114 2.445 ( -2.159 -2.159 -8.090) 8.647 2.730 ( 5.221 5.221 3.428) 8.140 3.068 ( 2.896 2.896 2.131) 4.617 3.096 ( 0.194 0.194 2.107) 2.125 3.549 ( -1.012 -1.012 2.493) 2.874 3.661 ( 0.892 0.892 -0.639) 1.414 3.672 ( 4.256 4.256 -0.684) 6.057 7.684 ( -0.683 -0.683 0.731) 1.211 8.272 ( -11.183 -11.183 0.221) 15.817 8.755 ( -2.175 -2.175 -0.159) 3.080 9.148 ( -6.654 -6.654 -0.169) 9.412 9.969 ( 12.659 12.659 -8.696) 19.903 10.307 ( 1.679 1.679 2.684) 3.584======================= Grid point 279 (59/84) =======================q-point: ( 0.36 0.27 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 424Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.770 ( 5.829 6.062 -1.073) 8.477 1.840 ( 6.048 2.030 4.079) 7.572 2.006 ( 4.626 2.190 2.313) 5.616 2.034 ( -2.314 -0.472 1.714) 2.918 2.334 ( 2.314 6.841 -5.817) 9.273 2.446 ( 2.849 0.717 -7.164) 7.742 2.803 ( 1.913 0.339 1.577) 2.503 3.034 ( -4.887 3.332 2.677) 6.493 3.151 ( 4.245 2.441 2.877) 5.680 3.456 ( -5.790 4.906 1.082) 7.666 3.732 ( 5.395 0.402 -0.152) 5.412 3.795 ( 5.482 -0.941 0.159) 5.564 7.711 ( 3.031 -4.723 0.223) 5.617 8.069 ( -9.090 -11.272 0.055) 14.480 8.723 ( -0.629 -3.754 0.040) 3.807 8.990 ( -8.518 -7.019 -0.047) 11.037 10.176 ( 8.187 13.695 -6.883) 17.376 10.342 ( 1.395 7.141 0.566) 7.298======================= Grid point 280 (60/84) =======================q-point: ( 0.45 0.27 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 424Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.887 ( 5.533 3.052 -3.448) 7.199 1.933 ( 3.408 1.162 3.725) 5.180 1.982 ( -2.559 1.281 -2.126) 3.565 2.017 ( -3.051 -1.014 3.144) 4.496 2.421 ( 5.706 6.190 -2.253) 8.715 2.491 ( -0.186 3.903 -3.947) 5.554 2.833 ( 2.289 -0.482 1.199) 2.629 2.919 ( -5.881 2.430 1.710) 6.589 3.244 ( 4.905 4.119 2.034) 6.721 3.345 ( -5.324 5.147 1.095) 7.486 3.831 ( 3.772 -0.384 0.414) 3.814 3.861 ( 0.961 -0.897 0.479) 1.399 7.793 ( 5.072 -7.868 -0.080) 9.362 7.911 ( -6.860 -10.082 -0.109) 12.195 8.742 ( 2.735 -5.253 0.096) 5.923 8.835 ( -6.542 -6.424 0.063) 9.169 10.298 ( 4.252 13.226 -4.603) 14.636 10.349 ( -0.942 10.985 -1.991) 11.203======================= Grid point 290 (61/84) =======================q-point: ( 0.36 0.36 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.882 ( 4.495 4.495 -3.851) 7.432 1.887 ( 3.147 3.147 6.774) 8.105 2.024 ( -0.315 -0.315 -2.088) 2.135 2.029 ( -0.417 -0.417 4.241) 4.282 2.452 ( 3.800 3.800 -5.708) 7.840 2.492 ( 4.569 4.569 -3.787) 7.489 2.801 ( 0.013 0.013 1.354) 1.354 3.056 ( -2.127 -2.127 3.943) 4.959 3.203 ( 3.629 3.629 0.914) 5.213 3.475 ( -2.438 -2.438 1.401) 3.722 3.781 ( 3.988 3.988 0.275) 5.647 3.826 ( 3.207 3.207 -0.239) 4.541 7.661 ( -0.605 -0.605 -0.302) 0.907 7.877 ( -8.042 -8.042 -0.284) 11.377 8.657 ( -2.438 -2.438 0.151) 3.452 8.836 ( -7.774 -7.774 -0.001) 10.995 10.399 ( 8.621 8.621 -6.239) 13.695 10.469 ( 5.186 5.186 -1.385) 7.464======================= Grid point 291 (62/84) =======================q-point: ( 0.45 0.36 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 424Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.942 ( 2.940 1.691 3.501) 4.874 1.964 ( 2.933 2.469 -1.603) 4.155 1.999 ( -2.159 -0.849 4.087) 4.699 2.010 ( -1.332 1.445 -3.378) 3.908 2.515 ( 2.973 2.987 -3.694) 5.604 2.553 ( 0.103 2.197 -2.969) 3.695 2.842 ( 4.735 1.834 2.206) 5.537 2.962 ( -6.285 1.596 2.978) 7.135 3.295 ( 5.185 1.331 0.930) 5.434 3.397 ( -4.832 0.091 1.102) 4.957 3.856 ( 2.834 2.540 0.345) 3.821 3.875 ( 1.034 1.987 0.093) 2.242 7.679 ( 2.258 -3.767 -0.628) 4.437 7.749 ( -4.874 -6.231 -0.599) 7.934 8.641 ( 1.018 -4.440 0.133) 4.557 8.703 ( -5.184 -6.307 0.068) 8.165 10.518 ( 3.377 8.566 -5.002) 10.478 10.536 ( 1.389 7.508 -3.328) 8.329======================= Grid point 302 (63/84) =======================q-point: ( 0.45 0.45 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.963 ( 0.846 0.846 5.586) 5.712 1.980 ( -0.913 -0.913 5.144) 5.304 2.015 ( 1.871 1.871 -4.085) 4.866 2.030 ( 0.328 0.328 -4.007) 4.034 2.552 ( 1.211 1.211 -4.327) 4.654 2.569 ( -0.371 -0.371 -3.556) 3.594 2.904 ( 3.774 3.774 4.086) 6.722 2.964 ( -1.688 -1.688 4.462) 5.061 3.322 ( 1.823 1.823 0.197) 2.586 3.368 ( -2.420 -2.420 0.568) 3.469 3.906 ( 1.790 1.790 0.149) 2.536 3.913 ( 1.108 1.108 0.018) 1.568 7.639 ( -0.379 -0.379 -1.015) 1.148 7.662 ( -2.692 -2.692 -0.998) 3.936 8.582 ( -1.098 -1.098 0.124) 1.558 8.604 ( -3.261 -3.261 0.095) 4.612 10.633 ( 3.021 3.021 -4.887) 6.491 10.638 ( 2.539 2.539 -4.343) 5.635======================= Grid point 363 (64/84) =======================q-point: ( 0.00 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.840 ( 0.000 0.000 6.335) 6.335 0.840 ( 0.000 0.000 6.335) 6.335 1.638 ( -0.000 0.000 21.137) 21.137 1.718 ( 0.000 0.000 -4.332) 4.332 1.718 ( 0.000 0.000 -4.332) 4.332 2.108 ( 0.000 0.000 -14.499) 14.499 2.969 ( -0.000 -0.000 1.305) 1.305 2.969 ( 0.000 -0.000 1.305) 1.305 3.150 ( 0.000 0.000 -2.762) 2.762 3.366 ( -0.000 0.000 -0.370) 0.370 3.366 ( 0.000 0.000 -0.370) 0.370 3.945 ( 0.000 0.000 1.347) 1.347 7.897 ( -0.000 0.000 -0.001) 0.001 7.897 ( 0.000 0.000 -0.001) 0.001 8.778 ( 0.000 0.000 0.033) 0.033 9.101 ( 0.000 0.000 -0.029) 0.029 9.101 ( -0.000 0.000 -0.029) 0.029 11.078 ( -0.000 -0.000 -0.128) 0.128======================= Grid point 364 (65/84) =======================q-point: ( 0.09 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.974 ( 12.358 0.000 5.518) 13.535 1.011 ( 12.903 0.000 8.852) 15.648 1.488 ( -5.219 0.000 1.279) 5.374 1.743 ( 2.508 0.000 -4.228) 4.916 1.909 ( 9.575 0.000 10.591) 14.278 2.171 ( 7.742 0.000 -13.246) 15.343 2.889 ( -10.539 0.000 4.682) 11.532 2.954 ( -1.505 0.000 1.208) 1.930 2.998 ( -5.254 0.000 -5.890) 7.893 3.343 ( -2.269 0.000 -0.328) 2.292 3.546 ( 10.978 0.000 0.072) 10.979 3.885 ( -4.758 0.000 1.616) 5.025 7.930 ( 3.268 0.000 -0.003) 3.268 8.125 ( 19.383 0.000 -2.895) 19.598 8.790 ( 1.432 0.000 -0.148) 1.440 9.085 ( -1.608 0.000 -0.028) 1.608 9.108 ( 0.438 0.000 -0.009) 0.438 10.963 ( -10.707 0.000 0.585) 10.723======================= Grid point 365 (66/84) =======================q-point: ( 0.18 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.199 ( 6.262 0.000 14.466) 15.763 1.276 ( 16.881 0.000 4.334) 17.429 1.485 ( 3.102 0.000 -12.673) 13.047 1.814 ( 4.541 0.000 -3.941) 6.013 2.117 ( 12.981 0.000 9.616) 16.155 2.387 ( 10.662 0.000 -3.579) 11.247 2.656 ( -9.931 0.000 -0.401) 9.939 2.911 ( -2.748 0.000 0.937) 2.904 2.940 ( -1.418 0.000 -4.346) 4.572 3.277 ( -4.415 0.000 -0.216) 4.420 3.732 ( 7.249 0.000 1.736) 7.454 3.805 ( -2.317 0.000 0.726) 2.428 8.024 ( 6.076 0.000 -0.008) 6.076 8.492 ( 13.697 0.000 -3.758) 14.204 8.861 ( 7.099 0.000 -1.581) 7.273 9.037 ( -3.280 0.000 -0.028) 3.280 9.098 ( -1.960 0.000 -0.081) 1.962 10.702 ( -14.375 0.000 1.652) 14.470======================= Grid point 366 (67/84) =======================q-point: ( 0.27 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.344 ( 9.171 0.000 9.423) 13.149 1.551 ( 4.029 0.000 -11.323) 12.018 1.612 ( 16.271 0.000 3.557) 16.655 1.918 ( 5.681 0.000 -3.518) 6.682 2.314 ( -2.130 0.000 6.745) 7.073 2.405 ( -0.985 0.000 -0.579) 1.143 2.679 ( 9.603 0.000 -0.715) 9.630 2.849 ( -3.285 0.000 0.545) 3.329 2.979 ( 6.183 0.000 -3.823) 7.270 3.170 ( -6.270 0.000 -0.075) 6.270 3.771 ( 0.760 0.000 1.560) 1.735 3.871 ( 5.224 0.000 0.421) 5.241 8.166 ( 8.062 0.000 -0.014) 8.062 8.625 ( 1.823 0.000 -1.092) 2.125 8.954 ( -5.016 0.000 -0.027) 5.016 9.015 ( -5.644 0.000 0.139) 5.646 9.084 ( 12.706 0.000 -3.699) 13.233 10.423 ( -13.447 0.000 2.121) 13.613======================= Grid point 367 (68/84) =======================q-point: ( 0.36 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.542 ( 9.676 0.000 1.230) 9.754 1.681 ( 9.730 0.000 -4.564) 10.748 1.901 ( 12.300 0.000 2.944) 12.647 2.031 ( 5.354 0.000 -2.872) 6.076 2.135 ( -10.573 0.000 2.468) 10.857 2.355 ( -6.814 0.000 -3.753) 7.779 2.792 ( -2.056 0.000 0.134) 2.060 2.894 ( 10.618 0.000 4.078) 11.374 3.032 ( -7.438 0.000 0.025) 7.438 3.121 ( 5.552 0.000 -1.124) 5.665 3.827 ( 4.729 0.000 0.343) 4.741 3.955 ( 3.044 0.000 0.414) 3.072 8.337 ( 9.034 0.000 -0.020) 9.034 8.635 ( 0.107 0.000 -0.372) 0.387 8.837 ( -6.705 0.000 -0.027) 6.705 8.871 ( -7.783 0.000 -0.196) 7.786 9.346 ( 13.341 0.000 -2.376) 13.551 10.163 ( -13.053 0.000 1.839) 13.182======================= Grid point 368 (69/84) =======================q-point: ( 0.45 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.726 ( 9.389 0.000 -2.165) 9.635 1.903 ( 2.840 0.000 -1.013) 3.015 1.941 ( -0.225 0.000 -0.714) 0.749 2.079 ( 5.283 0.000 1.426) 5.472 2.110 ( 1.878 0.000 -1.213) 2.236 2.168 ( -11.379 0.000 -2.425) 11.635 2.790 ( 2.387 0.000 -0.082) 2.389 2.886 ( -6.721 0.000 -0.004) 6.721 3.070 ( 6.863 0.000 2.878) 7.442 3.158 ( -1.647 0.000 1.416) 2.172 3.930 ( 4.628 0.000 -0.040) 4.628 3.983 ( -0.503 0.000 0.138) 0.522 8.518 ( 8.996 0.000 -0.024) 8.996 8.654 ( 2.218 0.000 -0.242) 2.231 8.689 ( -8.127 0.000 -0.026) 8.127 8.732 ( -5.713 0.000 -0.237) 5.718 9.617 ( 13.951 0.000 -0.697) 13.969 9.896 ( -13.851 0.000 0.827) 13.876======================= Grid point 375 (70/84) =======================q-point: ( 0.09 0.09 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.080 ( 10.361 10.361 6.321) 15.958 1.123 ( 8.277 8.277 10.450) 15.691 1.467 ( -0.228 -0.228 -4.227) 4.240 1.764 ( 2.199 2.199 -4.978) 5.870 1.985 ( 6.433 6.433 10.083) 13.581 2.244 ( 7.360 7.360 -9.778) 14.281 2.776 ( -9.203 -9.203 3.419) 13.457 2.934 ( -3.485 -3.485 -5.321) 7.253 2.982 ( 0.653 0.653 1.373) 1.654 3.396 ( 1.578 1.578 -0.451) 2.277 3.579 ( 4.345 4.345 0.525) 6.167 3.841 ( -3.695 -3.695 1.607) 5.467 7.845 ( -2.267 -2.267 0.291) 3.219 8.415 ( 20.612 20.612 -4.550) 29.503 8.794 ( 0.599 0.599 -0.163) 0.862 9.001 ( -5.044 -5.044 -0.002) 7.133 9.177 ( 3.237 3.237 -0.037) 4.579 10.864 ( -9.292 -9.292 1.039) 13.181======================= Grid point 376 (71/84) =======================q-point: ( 0.18 0.09 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 424Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.254 ( 5.878 5.313 13.029) 15.249 1.350 ( 15.407 6.862 5.658) 17.789 1.510 ( 3.484 2.527 -11.778) 12.540 1.830 ( 4.335 1.637 -5.161) 6.936 2.162 ( 10.939 4.164 7.182) 13.732 2.418 ( 7.017 2.673 0.852) 7.557 2.595 ( -6.338 -4.645 -2.854) 8.360 2.888 ( -0.465 -0.816 -3.778) 3.893 2.979 ( -0.945 2.662 0.589) 2.885 3.362 ( -4.138 7.238 -0.349) 8.345 3.702 ( 6.430 -2.906 1.703) 7.259 3.774 ( -2.182 -2.839 0.691) 3.647 7.866 ( 3.786 -9.220 0.291) 9.972 8.733 ( 4.867 13.188 -2.088) 14.212 8.889 ( 0.933 -3.395 -0.949) 3.646 8.894 ( 7.244 1.177 -2.433) 7.732 9.212 ( -0.102 5.561 -0.198) 5.566 10.636 ( -12.503 -6.101 1.755) 14.022======================= Grid point 377 (72/84) =======================q-point: ( 0.27 0.09 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 424Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.395 ( 8.445 4.885 8.340) 12.835 1.583 ( 4.792 3.363 -9.098) 10.819 1.665 ( 15.359 4.931 4.131) 16.651 1.931 ( 5.672 1.371 -4.652) 7.463 2.284 ( -3.841 -2.719 6.311) 7.873 2.394 ( -1.857 -1.350 -3.563) 4.238 2.676 ( 9.762 0.499 1.877) 9.953 2.902 ( -1.320 4.826 0.067) 5.004 2.994 ( 5.534 1.508 -2.994) 6.471 3.254 ( -6.351 7.661 -0.122) 9.952 3.744 ( 0.957 -2.560 1.352) 3.049 3.837 ( 5.533 -3.383 0.403) 6.498 7.974 ( 6.727 -12.762 0.190) 14.427 8.751 ( -3.989 -3.467 0.117) 5.286 8.758 ( -3.662 -2.986 -0.523) 4.754 9.157 ( -2.708 6.781 0.363) 7.311 9.208 ( 12.454 12.434 -4.642) 18.200 10.396 ( -11.439 -2.321 2.038) 11.849======================= Grid point 378 (73/84) =======================q-point: ( 0.36 0.09 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 424Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.568 ( 8.433 2.512 0.625) 8.821 1.723 ( 9.421 4.159 -2.766) 10.663 1.941 ( 11.585 3.568 3.172) 12.530 2.041 ( 4.352 1.108 -3.752) 5.852 2.129 ( -8.040 -0.429 3.225) 8.673 2.331 ( -5.366 -1.970 -4.756) 7.436 2.846 ( -2.977 4.899 0.254) 5.739 2.864 ( 7.220 -1.772 2.996) 8.015 3.111 ( -0.395 3.760 1.391) 4.028 3.142 ( 0.094 4.896 -1.428) 5.101 3.805 ( 5.013 -2.034 0.242) 5.415 3.929 ( 3.447 -2.555 0.437) 4.313 8.120 ( 7.714 -14.462 0.135) 16.391 8.594 ( -8.324 -13.784 0.015) 16.102 8.758 ( 0.843 5.163 -0.264) 5.238 9.040 ( -7.025 6.144 -0.126) 9.334 9.467 ( 12.486 11.876 -2.706) 17.444 10.177 ( -10.945 1.699 1.624) 11.194======================= Grid point 379 (74/84) =======================q-point: ( 0.45 0.09 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 424Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.736 ( 8.785 1.068 -2.065) 9.087 1.909 ( -3.071 0.358 -0.658) 3.161 1.941 ( 4.268 0.604 -0.120) 4.312 2.090 ( -2.785 -0.574 -0.603) 2.907 2.139 ( 5.477 4.777 1.607) 7.444 2.220 ( -4.111 4.277 -3.476) 6.876 2.820 ( 1.093 2.678 -0.022) 2.892 2.885 ( -4.062 -0.357 0.337) 4.091 3.110 ( 3.472 4.082 2.302) 5.832 3.167 ( -1.111 1.107 1.155) 1.948 3.911 ( 4.632 -1.759 0.012) 4.954 3.963 ( -0.311 -1.956 0.211) 1.992 8.275 ( 7.762 -15.000 0.079) 16.890 8.431 ( -8.033 -14.649 0.017) 16.707 8.801 ( 3.642 5.444 -0.188) 6.552 8.902 ( -6.366 5.699 -0.155) 8.546 9.711 ( 12.255 9.318 -1.016) 15.428 9.952 ( -11.775 5.720 0.522) 13.102======================= Grid point 387 (75/84) =======================q-point: ( 0.18 0.18 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.384 ( 7.010 7.010 9.057) 13.428 1.533 ( 11.232 11.232 8.415) 17.976 1.581 ( 4.651 4.651 -9.174) 11.289 1.883 ( 3.783 3.783 -7.707) 9.382 2.245 ( 2.624 2.624 4.027) 5.476 2.422 ( -3.614 -3.614 1.288) 5.271 2.576 ( 4.717 4.717 -0.944) 6.737 2.914 ( 3.927 3.927 -4.341) 7.049 3.023 ( 1.437 1.437 1.310) 2.418 3.497 ( 3.505 3.505 -0.498) 4.982 3.644 ( -0.633 -0.633 1.990) 2.182 3.712 ( -2.700 -2.700 0.296) 3.830 7.753 ( -1.994 -1.994 0.557) 2.875 8.705 ( -9.630 -9.630 0.081) 13.619 8.802 ( -0.444 -0.444 -0.268) 0.683 9.203 ( 16.546 16.546 -3.631) 23.680 9.282 ( 1.917 1.917 -1.668) 3.183 10.491 ( -7.664 -7.664 1.903) 11.004======================= Grid point 388 (76/84) =======================q-point: ( 0.27 0.18 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 424Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.516 ( 6.181 6.462 3.655) 9.660 1.693 ( 6.771 7.902 -2.654) 10.740 1.781 ( 12.858 5.972 7.204) 15.903 1.980 ( 5.859 3.862 -8.551) 11.062 2.220 ( -4.610 -3.432 5.736) 8.119 2.349 ( -3.153 -2.943 -7.087) 8.297 2.715 ( 7.676 3.168 3.199) 8.898 3.017 ( 0.409 5.913 0.493) 5.948 3.040 ( 5.083 3.253 -1.510) 6.220 3.437 ( -6.350 9.985 0.098) 11.833 3.682 ( 1.334 -3.175 0.828) 3.542 3.744 ( 6.556 -5.676 0.251) 8.676 7.772 ( 3.337 -7.010 0.427) 7.775 8.511 ( -9.805 -12.250 0.097) 15.691 8.787 ( -0.748 -0.958 -0.189) 1.230 9.222 ( -5.287 -0.463 0.066) 5.308 9.527 ( 13.639 17.190 -4.478) 22.396 10.354 ( -6.041 -1.378 1.755) 6.440======================= Grid point 389 (77/84) =======================q-point: ( 0.36 0.18 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 424Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.637 ( 6.287 4.335 -0.577) 7.659 1.835 ( 7.070 6.482 1.264) 9.675 1.998 ( 4.862 1.079 2.365) 5.513 2.096 ( 5.198 4.946 -5.055) 8.777 2.129 ( -1.168 0.701 5.763) 5.922 2.296 ( -1.322 -1.155 -7.027) 7.243 2.838 ( 4.000 -0.923 1.553) 4.389 2.960 ( -4.280 5.897 0.403) 7.298 3.152 ( 4.031 2.284 1.157) 4.775 3.311 ( -5.609 9.430 0.034) 10.972 3.756 ( 5.721 -2.478 0.061) 6.235 3.861 ( 4.628 -3.869 0.401) 6.045 7.867 ( 5.932 -10.356 0.246) 11.937 8.320 ( -9.219 -13.467 0.068) 16.320 8.783 ( 0.693 -1.737 -0.101) 1.873 9.083 ( -7.967 -1.770 -0.061) 8.161 9.765 ( 10.578 16.434 -3.056) 19.781 10.241 ( -5.729 4.758 1.039) 7.519======================= Grid point 390 (78/84) =======================q-point: ( 0.45 0.18 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 424Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.771 ( 7.147 2.461 -1.808) 7.772 1.914 ( -6.361 0.351 -1.161) 6.475 1.974 ( 5.592 2.328 1.691) 6.289 2.084 ( -4.481 0.011 1.360) 4.683 2.259 ( 6.934 6.724 0.303) 9.664 2.317 ( 1.084 5.092 -3.859) 6.481 2.867 ( -0.379 -1.166 0.492) 1.321 2.880 ( -2.699 2.883 0.081) 3.950 3.202 ( 1.541 3.679 1.871) 4.406 3.234 ( -2.207 6.585 0.359) 6.954 3.868 ( 4.550 -2.262 0.145) 5.084 3.913 ( 0.264 -2.761 0.313) 2.791 7.998 ( 7.087 -12.365 0.123) 14.253 8.148 ( -8.081 -13.390 0.060) 15.640 8.825 ( 3.694 -2.300 -0.042) 4.352 8.931 ( -6.845 -2.399 -0.030) 7.253 9.956 ( 8.762 14.096 -1.617) 16.676 10.114 ( -7.131 10.042 -0.174) 12.317======================= Grid point 399 (79/84) =======================q-point: ( 0.27 0.27 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.633 ( 5.292 5.292 -0.454) 7.498 1.879 ( 5.338 5.338 9.922) 12.467 1.885 ( 8.764 8.764 -0.074) 12.394 2.090 ( 6.887 6.887 -9.470) 13.585 2.157 ( -2.613 -2.613 5.468) 6.600 2.291 ( -2.405 -2.405 -7.630) 8.353 2.781 ( 2.989 2.989 1.524) 4.494 3.099 ( 2.452 2.452 0.898) 3.581 3.119 ( 3.296 3.296 0.451) 4.682 3.586 ( -1.918 -1.918 1.114) 2.933 3.654 ( 0.926 0.926 -0.151) 1.319 3.661 ( 4.439 4.439 -0.327) 6.286 7.695 ( -1.050 -1.050 0.316) 1.518 8.275 ( -11.257 -11.257 0.098) 15.919 8.752 ( -1.977 -1.977 -0.063) 2.796 9.146 ( -6.636 -6.636 -0.045) 9.385 9.840 ( 13.815 13.815 -3.906) 19.924 10.347 ( 0.379 0.379 1.179) 1.295======================= Grid point 400 (80/84) =======================q-point: ( 0.36 0.27 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 424Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.733 ( 4.950 5.079 -1.263) 7.204 1.948 ( 2.890 4.294 4.139) 6.628 1.997 ( -0.354 -0.610 0.279) 0.758 2.135 ( -0.841 0.004 4.837) 4.910 2.229 ( 7.672 7.049 -3.198) 10.899 2.308 ( 5.407 3.169 -6.927) 9.342 2.822 ( 1.102 -0.748 0.428) 1.398 3.066 ( -5.094 4.732 0.809) 6.999 3.194 ( 4.063 1.184 1.247) 4.412 3.473 ( -6.137 5.652 0.507) 8.358 3.731 ( 5.870 0.640 0.049) 5.905 3.797 ( 5.867 -1.659 0.098) 6.097 7.715 ( 2.706 -5.106 0.099) 5.779 8.070 ( -9.245 -11.458 0.022) 14.722 8.724 ( -0.545 -3.606 0.017) 3.647 8.989 ( -8.427 -6.984 -0.025) 10.944 10.073 ( 9.725 13.893 -3.105) 17.240 10.351 ( -0.378 5.761 0.274) 5.780======================= Grid point 401 (81/84) =======================q-point: ( 0.45 0.27 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 424Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.832 ( 4.991 3.543 -1.578) 6.321 1.927 ( -4.353 1.038 -1.452) 4.704 2.018 ( 3.223 1.863 2.892) 4.714 2.086 ( -3.349 0.026 2.414) 4.129 2.382 ( 5.956 4.773 -1.075) 7.708 2.416 ( 2.986 5.138 -3.109) 6.707 2.845 ( 2.317 -0.422 0.231) 2.366 2.940 ( -6.614 3.162 0.512) 7.348 3.275 ( 4.138 3.192 0.966) 5.315 3.363 ( -4.869 5.276 0.594) 7.204 3.838 ( 3.969 -0.338 0.238) 3.991 3.869 ( 1.081 -1.199 0.239) 1.632 7.792 ( 4.947 -8.252 -0.037) 9.622 7.910 ( -6.928 -10.392 -0.054) 12.490 8.743 ( 2.740 -5.184 0.040) 5.863 8.836 ( -6.483 -6.405 0.023) 9.113 10.230 ( 6.149 12.693 -2.064) 14.254 10.320 ( -2.954 9.903 -0.871) 10.371======================= Grid point 411 (82/84) =======================q-point: ( 0.36 0.36 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.830 ( 4.411 4.411 -1.437) 6.402 1.979 ( -0.946 -0.946 -1.363) 1.909 2.009 ( 1.947 1.947 4.716) 5.461 2.118 ( -1.563 -1.563 3.230) 3.914 2.347 ( 5.088 5.088 -4.235) 8.349 2.426 ( 6.745 6.745 -2.485) 9.858 2.814 ( 0.438 0.438 0.211) 0.654 3.111 ( -2.321 -2.321 1.552) 3.631 3.216 ( 3.243 3.243 0.382) 4.603 3.498 ( -2.569 -2.569 0.759) 3.712 3.785 ( 4.167 4.167 0.171) 5.895 3.822 ( 3.353 3.353 -0.107) 4.743 7.657 ( -0.958 -0.958 -0.135) 1.362 7.872 ( -8.326 -8.326 -0.126) 11.775 8.660 ( -2.414 -2.414 0.068) 3.414 8.836 ( -7.731 -7.731 -0.007) 10.933 10.305 ( 9.333 9.333 -2.839) 13.501 10.449 ( 3.709 3.709 -0.573) 5.276======================= Grid point 412 (83/84) =======================q-point: ( 0.45 0.36 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 424Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.904 ( 3.055 3.423 -1.529) 4.836 1.952 ( -1.815 1.292 -1.605) 2.746 2.045 ( 1.762 0.832 3.382) 3.903 2.082 ( -1.939 -0.452 2.813) 3.446 2.444 ( 4.434 1.977 -2.734) 5.571 2.499 ( -0.150 2.244 -2.024) 3.026 2.870 ( 5.538 3.240 0.712) 6.455 3.005 ( -6.972 2.965 1.182) 7.668 3.310 ( 5.349 0.501 0.493) 5.395 3.415 ( -5.047 -0.109 0.624) 5.087 3.861 ( 2.725 2.379 0.173) 3.622 3.877 ( 1.299 1.784 0.049) 2.208 7.669 ( 2.140 -4.158 -0.283) 4.685 7.740 ( -5.029 -6.606 -0.269) 8.306 8.643 ( 0.979 -4.436 0.061) 4.543 8.704 ( -5.124 -6.298 0.028) 8.119 10.442 ( 4.541 8.453 -2.264) 9.859 10.487 ( -0.046 6.617 -1.459) 6.777======================= Grid point 423 (84/84) =======================q-point: ( 0.45 0.45 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.958 ( 1.760 1.760 -1.628) 2.974 1.971 ( 0.353 0.353 -1.664) 1.737 2.057 ( 0.551 0.551 3.288) 3.379 2.069 ( -0.696 -0.696 3.007) 3.164 2.476 ( 1.537 1.537 -2.735) 3.494 2.505 ( -1.065 -1.065 -2.367) 2.805 2.960 ( 4.876 4.876 1.532) 7.064 3.028 ( -1.255 -1.255 1.859) 2.570 3.324 ( 1.694 1.694 0.078) 2.397 3.377 ( -3.008 -3.008 0.339) 4.268 3.908 ( 1.651 1.651 0.072) 2.336 3.913 ( 1.156 1.156 0.011) 1.635 7.624 ( -0.534 -0.534 -0.454) 0.881 7.647 ( -2.872 -2.872 -0.445) 4.086 8.584 ( -1.115 -1.115 0.056) 1.578 8.605 ( -3.233 -3.233 0.041) 4.572 10.560 ( 3.305 3.305 -2.207) 5.168 10.573 ( 1.911 1.911 -1.921) 3.316=================== 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 3/15246 10.0 381.569 381.569 439.291 -0.000 -0.000 0.000 3/15246 20.0 86.191 86.191 47.425 -0.000 -0.000 0.000 3/15246 30.0 38.598 38.598 19.336 -0.000 -0.000 0.000 3/15246 40.0 24.649 24.649 12.354 -0.000 -0.000 0.000 3/15246 50.0 18.312 18.312 9.296 -0.000 -0.000 0.000 3/15246 60.0 14.606 14.606 7.507 -0.000 -0.000 0.000 3/15246 70.0 12.114 12.114 6.289 -0.000 -0.000 0.000 3/15246 80.0 10.309 10.309 5.393 -0.000 -0.000 0.000 3/15246 90.0 8.947 8.947 4.707 -0.000 -0.000 0.000 3/15246 100.0 7.888 7.888 4.167 -0.000 -0.000 0.000 3/15246 110.0 7.048 7.048 3.734 -0.000 -0.000 0.000 3/15246 120.0 6.367 6.367 3.381 -0.000 -0.000 0.000 3/15246 130.0 5.807 5.807 3.088 -0.000 -0.000 0.000 3/15246 140.0 5.339 5.339 2.842 -0.000 -0.000 0.000 3/15246 150.0 4.943 4.943 2.633 -0.000 -0.000 0.000 3/15246 160.0 4.603 4.603 2.453 -0.000 -0.000 0.000 3/15246 170.0 4.308 4.308 2.296 0.000 -0.000 0.000 3/15246 180.0 4.050 4.050 2.159 0.000 -0.000 0.000 3/15246 190.0 3.823 3.823 2.037 0.000 -0.000 0.000 3/15246 200.0 3.620 3.620 1.929 0.000 -0.000 0.000 3/15246 210.0 3.439 3.439 1.832 0.000 -0.000 0.000 3/15246 220.0 3.276 3.276 1.745 0.000 -0.000 0.000 3/15246 230.0 3.128 3.128 1.666 0.000 -0.000 0.000 3/15246 240.0 2.993 2.993 1.594 0.000 -0.000 0.000 3/15246 250.0 2.870 2.870 1.528 0.000 -0.000 0.000 3/15246 260.0 2.757 2.757 1.467 0.000 -0.000 0.000 3/15246 270.0 2.653 2.653 1.411 0.000 -0.000 0.000 3/15246 280.0 2.557 2.557 1.360 0.000 -0.000 0.000 3/15246 290.0 2.467 2.467 1.312 0.000 -0.000 0.000 3/15246 300.0 2.384 2.384 1.267 0.000 -0.000 0.000 3/15246 310.0 2.306 2.306 1.226 0.000 -0.000 0.000 3/15246 320.0 2.234 2.234 1.187 0.000 -0.000 0.000 3/15246 330.0 2.166 2.166 1.151 0.000 -0.000 0.000 3/15246 340.0 2.102 2.102 1.116 0.000 -0.000 0.000 3/15246 350.0 2.042 2.042 1.084 0.000 -0.000 0.000 3/15246 360.0 1.985 1.985 1.054 0.000 -0.000 0.000 3/15246 370.0 1.932 1.932 1.025 0.000 -0.000 0.000 3/15246 380.0 1.881 1.881 0.998 0.000 -0.000 0.000 3/15246 390.0 1.833 1.833 0.972 0.000 -0.000 0.000 3/15246 400.0 1.787 1.787 0.948 0.000 -0.000 0.000 3/15246 410.0 1.744 1.744 0.925 0.000 -0.000 0.000 3/15246 420.0 1.703 1.703 0.903 0.000 -0.000 0.000 3/15246 430.0 1.663 1.663 0.882 0.000 -0.000 0.000 3/15246 440.0 1.626 1.626 0.862 0.000 -0.000 0.000 3/15246 450.0 1.590 1.590 0.843 0.000 -0.000 0.000 3/15246 460.0 1.556 1.556 0.824 0.000 -0.000 0.000 3/15246 470.0 1.523 1.523 0.807 0.000 -0.000 0.000 3/15246 480.0 1.491 1.491 0.790 0.000 -0.000 0.000 3/15246 490.0 1.461 1.461 0.774 0.000 -0.000 0.000 3/15246 500.0 1.432 1.432 0.759 0.000 -0.000 0.000 3/15246 510.0 1.405 1.405 0.744 0.000 -0.000 0.000 3/15246 520.0 1.378 1.378 0.729 0.000 -0.000 0.000 3/15246 530.0 1.352 1.352 0.716 0.000 -0.000 0.000 3/15246 540.0 1.327 1.327 0.703 0.000 -0.000 0.000 3/15246 550.0 1.304 1.304 0.690 0.000 -0.000 0.000 3/15246 560.0 1.281 1.281 0.678 0.000 -0.000 0.000 3/15246 570.0 1.258 1.258 0.666 0.000 -0.000 0.000 3/15246 580.0 1.237 1.237 0.654 0.000 -0.000 0.000 3/15246 590.0 1.216 1.216 0.643 0.000 -0.000 0.000 3/15246 600.0 1.196 1.196 0.633 0.000 -0.000 0.000 3/15246 610.0 1.177 1.177 0.622 0.000 -0.000 0.000 3/15246 620.0 1.158 1.158 0.612 0.000 -0.000 0.000 3/15246 630.0 1.140 1.140 0.603 0.000 -0.000 0.000 3/15246 640.0 1.122 1.122 0.593 0.000 -0.000 0.000 3/15246 650.0 1.105 1.105 0.584 0.000 -0.000 0.000 3/15246 660.0 1.089 1.089 0.576 0.000 -0.000 0.000 3/15246 670.0 1.073 1.073 0.567 0.000 -0.000 0.000 3/15246 680.0 1.057 1.057 0.559 0.000 -0.000 0.000 3/15246 690.0 1.042 1.042 0.551 0.000 -0.000 0.000 3/15246 700.0 1.027 1.027 0.543 0.000 -0.000 0.000 3/15246 710.0 1.013 1.013 0.535 0.000 -0.000 0.000 3/15246 720.0 0.999 0.999 0.528 0.000 -0.000 0.000 3/15246 730.0 0.986 0.986 0.521 0.000 -0.000 0.000 3/15246 740.0 0.973 0.973 0.514 0.000 -0.000 0.000 3/15246 750.0 0.960 0.960 0.507 0.000 -0.000 0.000 3/15246 760.0 0.947 0.947 0.500 0.000 -0.000 0.000 3/15246 770.0 0.935 0.935 0.494 0.000 -0.000 0.000 3/15246 780.0 0.923 0.923 0.488 0.000 -0.000 0.000 3/15246 790.0 0.912 0.912 0.481 0.000 -0.000 0.000 3/15246 800.0 0.901 0.901 0.475 0.000 -0.000 0.000 3/15246 810.0 0.890 0.890 0.470 0.000 -0.000 0.000 3/15246 820.0 0.879 0.879 0.464 0.000 -0.000 0.000 3/15246 830.0 0.868 0.868 0.458 0.000 -0.000 0.000 3/15246 840.0 0.858 0.858 0.453 0.000 -0.000 0.000 3/15246 850.0 0.848 0.848 0.448 0.000 -0.000 0.000 3/15246 860.0 0.839 0.839 0.443 0.000 -0.000 0.000 3/15246 870.0 0.829 0.829 0.438 0.000 -0.000 0.000 3/15246 880.0 0.820 0.820 0.433 0.000 -0.000 0.000 3/15246 890.0 0.811 0.811 0.428 0.000 -0.000 0.000 3/15246 900.0 0.802 0.802 0.423 0.000 -0.000 0.000 3/15246 910.0 0.793 0.793 0.418 0.000 -0.000 0.000 3/15246 920.0 0.785 0.785 0.414 0.000 -0.000 0.000 3/15246 930.0 0.776 0.776 0.410 0.000 -0.000 0.000 3/15246 940.0 0.768 0.768 0.405 0.000 -0.000 0.000 3/15246 950.0 0.760 0.760 0.401 0.000 -0.000 0.000 3/15246 960.0 0.752 0.752 0.397 0.000 -0.000 0.000 3/15246 970.0 0.745 0.745 0.393 0.000 -0.000 0.000 3/15246 980.0 0.737 0.737 0.389 0.000 -0.000 0.000 3/15246 990.0 0.730 0.730 0.385 0.000 -0.000 0.000 3/15246 1000.0 0.723 0.723 0.381 0.000 -0.000 0.000 3/15246Thermal conductivity related properties were written into "kappa-m11117.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 23:15:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|