# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/c5e8c006-50dc-4a31-97de-f0e8d7eacc14/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 VCu3S4 / P-43m (215) / materials id 3762](https://mdr.nims.go.jp/datasets/f370c3d7-d3b9-4814-9ec8-e49b19f7f653) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 19:44:49]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-43m (215)Number of symmetry operations in supercell: 192------------------------------ primitive cell ------------------------------Lattice vectors: a 5.302539240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.302539240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.302539240000000Atomic positions (fractional): *1 S 0.75997422421651 0.24002577578349 0.75997422421651 32.065 2 S 0.24002577578349 0.75997422421651 0.75997422421651 32.065 3 S 0.75997422421651 0.75997422421651 0.24002577578349 32.065 4 S 0.24002577578349 0.24002577578349 0.24002577578349 32.065 *5 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 *6 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 7 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 8 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546-------------------------------- unit cell ---------------------------------Lattice vectors: a 5.302539240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.302539240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.302539240000000Atomic positions (fractional): *1 S 0.75997422421651 0.24002577578349 0.75997422421651 32.065 > 1 2 S 0.24002577578349 0.75997422421651 0.75997422421651 32.065 > 2 3 S 0.75997422421651 0.75997422421651 0.24002577578349 32.065 > 3 4 S 0.24002577578349 0.24002577578349 0.24002577578349 32.065 > 4 *5 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 > 5 *6 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 6 7 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 7 8 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 8-------------------------------- super cell --------------------------------Lattice vectors: a 10.605078480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.605078480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.605078480000000Atomic positions (fractional): *1 S 0.37998711210825 0.12001288789174 0.37998711210825 32.065 > 1 2 S 0.87998711210825 0.12001288789174 0.37998711210825 32.065 > 1 3 S 0.37998711210825 0.62001288789175 0.37998711210825 32.065 > 1 4 S 0.87998711210825 0.62001288789175 0.37998711210825 32.065 > 1 5 S 0.37998711210825 0.12001288789174 0.87998711210825 32.065 > 1 6 S 0.87998711210825 0.12001288789174 0.87998711210825 32.065 > 1 7 S 0.37998711210825 0.62001288789175 0.87998711210825 32.065 > 1 8 S 0.87998711210825 0.62001288789175 0.87998711210825 32.065 > 1 9 S 0.12001288789174 0.37998711210825 0.37998711210825 32.065 > 2 10 S 0.62001288789175 0.37998711210825 0.37998711210825 32.065 > 2 11 S 0.12001288789174 0.87998711210825 0.37998711210825 32.065 > 2 12 S 0.62001288789175 0.87998711210825 0.37998711210825 32.065 > 2 13 S 0.12001288789174 0.37998711210825 0.87998711210825 32.065 > 2 14 S 0.62001288789175 0.37998711210825 0.87998711210825 32.065 > 2 15 S 0.12001288789174 0.87998711210825 0.87998711210825 32.065 > 2 16 S 0.62001288789175 0.87998711210825 0.87998711210825 32.065 > 2 17 S 0.37998711210825 0.37998711210825 0.12001288789174 32.065 > 3 18 S 0.87998711210825 0.37998711210825 0.12001288789174 32.065 > 3 19 S 0.37998711210825 0.87998711210825 0.12001288789174 32.065 > 3 20 S 0.87998711210825 0.87998711210825 0.12001288789174 32.065 > 3 21 S 0.37998711210825 0.37998711210825 0.62001288789175 32.065 > 3 22 S 0.87998711210825 0.37998711210825 0.62001288789175 32.065 > 3 23 S 0.37998711210825 0.87998711210825 0.62001288789175 32.065 > 3 24 S 0.87998711210825 0.87998711210825 0.62001288789175 32.065 > 3 25 S 0.12001288789174 0.12001288789174 0.12001288789174 32.065 > 4 26 S 0.62001288789175 0.12001288789174 0.12001288789174 32.065 > 4 27 S 0.12001288789174 0.62001288789175 0.12001288789174 32.065 > 4 28 S 0.62001288789175 0.62001288789175 0.12001288789174 32.065 > 4 29 S 0.12001288789174 0.12001288789174 0.62001288789175 32.065 > 4 30 S 0.62001288789175 0.12001288789174 0.62001288789175 32.065 > 4 31 S 0.12001288789174 0.62001288789175 0.62001288789175 32.065 > 4 32 S 0.62001288789175 0.62001288789175 0.62001288789175 32.065 > 4 *33 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 > 5 34 V 0.50000000000000 0.00000000000000 0.00000000000000 50.941 > 5 35 V 0.00000000000000 0.50000000000000 0.00000000000000 50.941 > 5 36 V 0.50000000000000 0.50000000000000 0.00000000000000 50.941 > 5 37 V 0.00000000000000 0.00000000000000 0.50000000000000 50.941 > 5 38 V 0.50000000000000 0.00000000000000 0.50000000000000 50.941 > 5 39 V 0.00000000000000 0.50000000000000 0.50000000000000 50.941 > 5 40 V 0.50000000000000 0.50000000000000 0.50000000000000 50.941 > 5 *41 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 6 42 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 6 43 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 6 44 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 6 45 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 6 46 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 6 47 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 6 48 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 6 49 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 7 50 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 > 7 51 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 7 52 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 7 53 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 7 54 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 7 55 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 > 7 56 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 7 57 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 8 58 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 8 59 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 8 60 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 8 61 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 8 62 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 8 63 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 8 64 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 8----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 7.6184858 0.0000000 0.0000000 0.0000000 7.6184858 0.0000000 0.0000000 0.0000000 7.6184858-------------------------- Born effective charges -------------------------- 1 S -0.4238661 0.6329946 -0.6329946 0.6329946 -0.4238661 0.6329946 -0.6329946 0.6329946 -0.4238661 2 S -0.4238661 0.6329946 0.6329946 0.6329946 -0.4238661 -0.6329946 0.6329946 -0.6329946 -0.4238661 3 S -0.4238661 -0.6329946 0.6329946 -0.6329946 -0.4238661 0.6329946 0.6329946 0.6329946 -0.4238661 4 S -0.4238661 -0.6329946 -0.6329946 -0.6329946 -0.4238661 -0.6329946 -0.6329946 -0.6329946 -0.4238661 5 V 1.2332842 0.0000000 0.0000000 0.0000000 1.2332842 0.0000000 0.0000000 0.0000000 1.2332842 6 Cu 0.2746962 0.0000000 0.0000000 0.0000000 -0.0872121 0.0000000 0.0000000 0.0000000 0.2746962 7 Cu 0.2746962 0.0000000 0.0000000 0.0000000 0.2746962 0.0000000 0.0000000 0.0000000 -0.0872121 8 Cu -0.0872121 0.0000000 0.0000000 0.0000000 0.2746962 0.0000000 0.0000000 0.0000000 0.2746962----------------------------------------------------------------------------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: 192/192Permutation basis: 2544/2544Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 135Number of blocks in projector: 135Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 71Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 64Use standard eigh solver.Tree of FC basis block matrices:- (135, 130), data: False|-- (64, 63), data: True|-- (71, 67), data: True-----Solver_atoms: 1 -- 64 / 64Time (Solver_compr_matrix_reshape): 0.001Solver_block: 80 / 80 - Time: 0.051Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.052--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 192/192Permutation basis: 2544/2544Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 135Number of blocks in projector: 135Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 71Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 64Use standard eigh solver.Tree of FC basis block matrices:- (135, 130), data: False|-- (64, 63), data: True|-- (71, 67), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 19:44:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 19:44:51]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-43m (215)------------------------------ primitive cell ------------------------------Lattice vectors: a 5.302539240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.302539240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.302539240000000Atomic positions (fractional): 1 S 0.75997422421651 0.24002577578349 0.75997422421651 32.065 2 S 0.24002577578349 0.75997422421651 0.75997422421651 32.065 3 S 0.75997422421651 0.75997422421651 0.24002577578349 32.065 4 S 0.24002577578349 0.24002577578349 0.24002577578349 32.065 5 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 6 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 7 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 8 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546-------------------------------- supercell ---------------------------------Lattice vectors: a 10.605078480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.605078480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.605078480000000Atomic positions (fractional): 1 S 0.37998711210825 0.12001288789174 0.37998711210825 32.065 > 1 2 S 0.87998711210825 0.12001288789174 0.37998711210825 32.065 > 1 3 S 0.37998711210825 0.62001288789175 0.37998711210825 32.065 > 1 4 S 0.87998711210825 0.62001288789175 0.37998711210825 32.065 > 1 5 S 0.37998711210825 0.12001288789174 0.87998711210825 32.065 > 1 6 S 0.87998711210825 0.12001288789174 0.87998711210825 32.065 > 1 7 S 0.37998711210825 0.62001288789175 0.87998711210825 32.065 > 1 8 S 0.87998711210825 0.62001288789175 0.87998711210825 32.065 > 1 9 S 0.12001288789174 0.37998711210825 0.37998711210825 32.065 > 9 10 S 0.62001288789175 0.37998711210825 0.37998711210825 32.065 > 9 11 S 0.12001288789174 0.87998711210825 0.37998711210825 32.065 > 9 12 S 0.62001288789175 0.87998711210825 0.37998711210825 32.065 > 9 13 S 0.12001288789174 0.37998711210825 0.87998711210825 32.065 > 9 14 S 0.62001288789175 0.37998711210825 0.87998711210825 32.065 > 9 15 S 0.12001288789174 0.87998711210825 0.87998711210825 32.065 > 9 16 S 0.62001288789175 0.87998711210825 0.87998711210825 32.065 > 9 17 S 0.37998711210825 0.37998711210825 0.12001288789174 32.065 > 17 18 S 0.87998711210825 0.37998711210825 0.12001288789174 32.065 > 17 19 S 0.37998711210825 0.87998711210825 0.12001288789174 32.065 > 17 20 S 0.87998711210825 0.87998711210825 0.12001288789174 32.065 > 17 21 S 0.37998711210825 0.37998711210825 0.62001288789175 32.065 > 17 22 S 0.87998711210825 0.37998711210825 0.62001288789175 32.065 > 17 23 S 0.37998711210825 0.87998711210825 0.62001288789175 32.065 > 17 24 S 0.87998711210825 0.87998711210825 0.62001288789175 32.065 > 17 25 S 0.12001288789174 0.12001288789174 0.12001288789174 32.065 > 25 26 S 0.62001288789175 0.12001288789174 0.12001288789174 32.065 > 25 27 S 0.12001288789174 0.62001288789175 0.12001288789174 32.065 > 25 28 S 0.62001288789175 0.62001288789175 0.12001288789174 32.065 > 25 29 S 0.12001288789174 0.12001288789174 0.62001288789175 32.065 > 25 30 S 0.62001288789175 0.12001288789174 0.62001288789175 32.065 > 25 31 S 0.12001288789174 0.62001288789175 0.62001288789175 32.065 > 25 32 S 0.62001288789175 0.62001288789175 0.62001288789175 32.065 > 25 33 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 > 33 34 V 0.50000000000000 0.00000000000000 0.00000000000000 50.941 > 33 35 V 0.00000000000000 0.50000000000000 0.00000000000000 50.941 > 33 36 V 0.50000000000000 0.50000000000000 0.00000000000000 50.941 > 33 37 V 0.00000000000000 0.00000000000000 0.50000000000000 50.941 > 33 38 V 0.50000000000000 0.00000000000000 0.50000000000000 50.941 > 33 39 V 0.00000000000000 0.50000000000000 0.50000000000000 50.941 > 33 40 V 0.50000000000000 0.50000000000000 0.50000000000000 50.941 > 33 41 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 41 42 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 41 43 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 41 44 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 41 45 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 41 46 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 41 47 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 41 48 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 41 49 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 49 50 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 > 49 51 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 49 52 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 49 53 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 49 54 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 49 55 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 > 49 56 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 49 57 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 57 58 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 57 59 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 57 60 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 57 61 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 57 62 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 57 63 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 57 64 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 57----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 7.6184858 0.0000000 0.0000000 0.0000000 7.6184858 0.0000000 0.0000000 0.0000000 7.6184858-------------------------- Born effective charges -------------------------- 1 S -0.4238661 0.6329946 -0.6329946 0.6329946 -0.4238661 0.6329946 -0.6329946 0.6329946 -0.4238661 2 S -0.4238661 0.6329946 0.6329946 0.6329946 -0.4238661 -0.6329946 0.6329946 -0.6329946 -0.4238661 3 S -0.4238661 -0.6329946 0.6329946 -0.6329946 -0.4238661 0.6329946 0.6329946 0.6329946 -0.4238661 4 S -0.4238661 -0.6329946 -0.6329946 -0.6329946 -0.4238661 -0.6329946 -0.6329946 -0.6329946 -0.4238661 5 V 1.2332842 0.0000000 0.0000000 0.0000000 1.2332842 0.0000000 0.0000000 0.0000000 1.2332842 6 Cu 0.2746962 0.0000000 0.0000000 0.0000000 -0.0872121 0.0000000 0.0000000 0.0000000 0.2746962 7 Cu 0.2746962 0.0000000 0.0000000 0.0000000 0.2746962 0.0000000 0.0000000 0.0000000 -0.0872121 8 Cu -0.0872121 0.0000000 0.0000000 0.0000000 0.2746962 0.0000000 0.0000000 0.0000000 0.2746962----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 41, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000024 (xxy) -0.00000024 (xxy) -0.00000024 (xyx)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 19:44:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 19:44:54]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-43m (215)------------------------------ primitive cell ------------------------------Lattice vectors: a 5.302539240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.302539240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.302539240000000Atomic positions (fractional): 1 S 0.75997422421651 0.24002577578349 0.75997422421651 32.065 2 S 0.24002577578349 0.75997422421651 0.75997422421651 32.065 3 S 0.75997422421651 0.75997422421651 0.24002577578349 32.065 4 S 0.24002577578349 0.24002577578349 0.24002577578349 32.065 5 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 6 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 7 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 8 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546-------------------------------- supercell ---------------------------------Lattice vectors: a 10.605078480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.605078480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.605078480000000Atomic positions (fractional): 1 S 0.37998711210825 0.12001288789174 0.37998711210825 32.065 > 1 2 S 0.87998711210825 0.12001288789174 0.37998711210825 32.065 > 1 3 S 0.37998711210825 0.62001288789175 0.37998711210825 32.065 > 1 4 S 0.87998711210825 0.62001288789175 0.37998711210825 32.065 > 1 5 S 0.37998711210825 0.12001288789174 0.87998711210825 32.065 > 1 6 S 0.87998711210825 0.12001288789174 0.87998711210825 32.065 > 1 7 S 0.37998711210825 0.62001288789175 0.87998711210825 32.065 > 1 8 S 0.87998711210825 0.62001288789175 0.87998711210825 32.065 > 1 9 S 0.12001288789174 0.37998711210825 0.37998711210825 32.065 > 9 10 S 0.62001288789175 0.37998711210825 0.37998711210825 32.065 > 9 11 S 0.12001288789174 0.87998711210825 0.37998711210825 32.065 > 9 12 S 0.62001288789175 0.87998711210825 0.37998711210825 32.065 > 9 13 S 0.12001288789174 0.37998711210825 0.87998711210825 32.065 > 9 14 S 0.62001288789175 0.37998711210825 0.87998711210825 32.065 > 9 15 S 0.12001288789174 0.87998711210825 0.87998711210825 32.065 > 9 16 S 0.62001288789175 0.87998711210825 0.87998711210825 32.065 > 9 17 S 0.37998711210825 0.37998711210825 0.12001288789174 32.065 > 17 18 S 0.87998711210825 0.37998711210825 0.12001288789174 32.065 > 17 19 S 0.37998711210825 0.87998711210825 0.12001288789174 32.065 > 17 20 S 0.87998711210825 0.87998711210825 0.12001288789174 32.065 > 17 21 S 0.37998711210825 0.37998711210825 0.62001288789175 32.065 > 17 22 S 0.87998711210825 0.37998711210825 0.62001288789175 32.065 > 17 23 S 0.37998711210825 0.87998711210825 0.62001288789175 32.065 > 17 24 S 0.87998711210825 0.87998711210825 0.62001288789175 32.065 > 17 25 S 0.12001288789174 0.12001288789174 0.12001288789174 32.065 > 25 26 S 0.62001288789175 0.12001288789174 0.12001288789174 32.065 > 25 27 S 0.12001288789174 0.62001288789175 0.12001288789174 32.065 > 25 28 S 0.62001288789175 0.62001288789175 0.12001288789174 32.065 > 25 29 S 0.12001288789174 0.12001288789174 0.62001288789175 32.065 > 25 30 S 0.62001288789175 0.12001288789174 0.62001288789175 32.065 > 25 31 S 0.12001288789174 0.62001288789175 0.62001288789175 32.065 > 25 32 S 0.62001288789175 0.62001288789175 0.62001288789175 32.065 > 25 33 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 > 33 34 V 0.50000000000000 0.00000000000000 0.00000000000000 50.941 > 33 35 V 0.00000000000000 0.50000000000000 0.00000000000000 50.941 > 33 36 V 0.50000000000000 0.50000000000000 0.00000000000000 50.941 > 33 37 V 0.00000000000000 0.00000000000000 0.50000000000000 50.941 > 33 38 V 0.50000000000000 0.00000000000000 0.50000000000000 50.941 > 33 39 V 0.00000000000000 0.50000000000000 0.50000000000000 50.941 > 33 40 V 0.50000000000000 0.50000000000000 0.50000000000000 50.941 > 33 41 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 41 42 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 41 43 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 41 44 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 41 45 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 41 46 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 41 47 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 41 48 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 41 49 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 49 50 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 > 49 51 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 49 52 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 49 53 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 49 54 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 49 55 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 > 49 56 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 49 57 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 57 58 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 57 59 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 57 60 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 57 61 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 57 62 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 57 63 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 57 64 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 57----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 7.6184858 0.0000000 0.0000000 0.0000000 7.6184858 0.0000000 0.0000000 0.0000000 7.6184858-------------------------- Born effective charges -------------------------- 1 S -0.4238661 0.6329946 -0.6329946 0.6329946 -0.4238661 0.6329946 -0.6329946 0.6329946 -0.4238661 2 S -0.4238661 0.6329946 0.6329946 0.6329946 -0.4238661 -0.6329946 0.6329946 -0.6329946 -0.4238661 3 S -0.4238661 -0.6329946 0.6329946 -0.6329946 -0.4238661 0.6329946 0.6329946 0.6329946 -0.4238661 4 S -0.4238661 -0.6329946 -0.6329946 -0.6329946 -0.4238661 -0.6329946 -0.6329946 -0.6329946 -0.4238661 5 V 1.2332842 0.0000000 0.0000000 0.0000000 1.2332842 0.0000000 0.0000000 0.0000000 1.2332842 6 Cu 0.2746962 0.0000000 0.0000000 0.0000000 -0.0872121 0.0000000 0.0000000 0.0000000 0.2746962 7 Cu 0.2746962 0.0000000 0.0000000 0.0000000 0.2746962 0.0000000 0.0000000 0.0000000 -0.0872121 8 Cu -0.0872121 0.0000000 0.0000000 0.0000000 0.2746962 0.0000000 0.0000000 0.0000000 0.2746962----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000024 (xxy) -0.00000024 (xxy) -0.00000024 (xyx)Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 9 9 9 ]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: 0.78, Number of G-points: 305, Lambda: 0.23Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/35) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 35Calculating 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 2.826 ( 0.000 0.000 0.000) 0.000 2.826 ( -0.000 -0.000 0.000) 0.000 2.826 ( 0.000 0.000 0.000) 0.000 5.036 ( -0.000 -0.000 0.000) 0.000 5.036 ( 0.000 0.000 0.000) 0.000 5.036 ( 0.000 -0.000 0.000) 0.000 6.649 ( 0.000 0.000 0.000) 0.000 6.649 ( 0.000 -0.000 0.000) 0.000 6.649 ( 0.000 0.000 0.000) 0.000 8.512 ( -0.000 -0.000 0.000) 0.000 8.512 ( 0.000 -0.000 0.000) 0.000 8.512 ( -0.000 -0.000 0.000) 0.000 9.034 ( 0.000 -0.000 0.000) 0.000 9.034 ( 0.000 -0.000 0.000) 0.000 9.034 ( 0.000 0.000 0.000) 0.000 9.499 ( 0.000 0.000 0.000) 0.000 9.499 ( 0.000 0.000 0.000) 0.000 11.696 ( -0.000 -0.000 0.000) 0.000 13.589 ( 0.000 -0.000 0.000) 0.000 13.589 ( 0.000 0.000 0.000) 0.000 13.589 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/35) =======================q-point: ( 0.11 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.462 ( 21.457 0.000 0.000) 21.457 0.462 ( 21.457 0.000 0.000) 21.457 1.043 ( 48.100 0.000 0.000) 48.100 2.809 ( -1.608 0.000 0.000) 1.608 2.809 ( -1.608 0.000 0.000) 1.608 2.851 ( 2.225 0.000 0.000) 2.225 5.026 ( -0.945 0.000 0.000) 0.945 5.026 ( -0.945 0.000 0.000) 0.945 5.060 ( 2.235 0.000 0.000) 2.235 6.648 ( -0.084 0.000 0.000) 0.084 6.648 ( -0.084 0.000 0.000) 0.084 6.680 ( -2.065 0.000 0.000) 2.065 8.493 ( -1.634 0.000 0.000) 1.634 8.493 ( -1.634 0.000 0.000) 1.634 8.532 ( 1.886 0.000 0.000) 1.886 9.053 ( 1.688 0.000 0.000) 1.688 9.053 ( 1.688 0.000 0.000) 1.688 9.062 ( 0.756 0.000 0.000) 0.756 9.475 ( -2.204 0.000 0.000) 2.204 9.479 ( -1.858 0.000 0.000) 1.858 11.699 ( 0.316 0.000 0.000) 0.316 13.590 ( 0.149 0.000 0.000) 0.149 13.590 ( 0.149 0.000 0.000) 0.149 13.754 ( -1.459 0.000 0.000) 1.459======================= Grid point 2 (3/35) =======================q-point: ( 0.22 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.886 ( 18.727 0.000 0.000) 18.727 0.886 ( 18.727 0.000 0.000) 18.727 1.979 ( 40.295 0.000 0.000) 40.295 2.760 ( -3.066 0.000 0.000) 3.066 2.760 ( -3.066 0.000 0.000) 3.066 2.911 ( 3.338 0.000 0.000) 3.338 5.000 ( -1.431 0.000 0.000) 1.431 5.000 ( -1.431 0.000 0.000) 1.431 5.132 ( 4.680 0.000 0.000) 4.680 6.612 ( -4.570 0.000 0.000) 4.570 6.644 ( -0.273 0.000 0.000) 0.273 6.644 ( -0.273 0.000 0.000) 0.273 8.454 ( -1.875 0.000 0.000) 1.875 8.454 ( -1.875 0.000 0.000) 1.875 8.588 ( 3.287 0.000 0.000) 3.287 9.085 ( 1.386 0.000 0.000) 1.386 9.095 ( 2.070 0.000 0.000) 2.070 9.095 ( 2.070 0.000 0.000) 2.070 9.411 ( -3.711 0.000 0.000) 3.711 9.424 ( -3.242 0.000 0.000) 3.242 11.709 ( 0.610 0.000 0.000) 0.610 13.594 ( 0.237 0.000 0.000) 0.237 13.594 ( 0.237 0.000 0.000) 0.237 13.713 ( -2.324 0.000 0.000) 2.324======================= Grid point 3 (4/35) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.231 ( 13.699 0.000 0.000) 13.699 1.231 ( 13.699 0.000 0.000) 13.699 2.687 ( -3.665 0.000 0.000) 3.665 2.687 ( -3.665 0.000 0.000) 3.665 2.693 ( 26.933 0.000 0.000) 26.933 2.979 ( 2.870 0.000 0.000) 2.870 4.971 ( -1.240 0.000 0.000) 1.240 4.971 ( -1.240 0.000 0.000) 1.240 5.254 ( 6.701 0.000 0.000) 6.701 6.492 ( -6.573 0.000 0.000) 6.573 6.637 ( -0.381 0.000 0.000) 0.381 6.637 ( -0.381 0.000 0.000) 0.381 8.421 ( -1.192 0.000 0.000) 1.192 8.421 ( -1.192 0.000 0.000) 1.192 8.662 ( 3.529 0.000 0.000) 3.529 9.119 ( 1.893 0.000 0.000) 1.893 9.133 ( 1.474 0.000 0.000) 1.474 9.133 ( 1.474 0.000 0.000) 1.474 9.328 ( -4.035 0.000 0.000) 4.035 9.351 ( -3.488 0.000 0.000) 3.488 11.723 ( 0.673 0.000 0.000) 0.673 13.599 ( 0.219 0.000 0.000) 0.219 13.599 ( 0.219 0.000 0.000) 0.219 13.664 ( -2.142 0.000 0.000) 2.142======================= Grid point 4 (5/35) =======================q-point: ( 0.44 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.437 ( 5.335 0.000 0.000) 5.335 1.437 ( 5.335 0.000 0.000) 5.335 2.623 ( -1.881 0.000 0.000) 1.881 2.623 ( -1.881 0.000 0.000) 1.881 3.023 ( 1.117 0.000 0.000) 1.117 3.078 ( 9.385 0.000 0.000) 9.385 4.952 ( -0.485 0.000 0.000) 0.485 4.952 ( -0.485 0.000 0.000) 0.485 5.381 ( 4.183 0.000 0.000) 4.183 6.368 ( -4.026 0.000 0.000) 4.026 6.631 ( -0.186 0.000 0.000) 0.186 6.631 ( -0.186 0.000 0.000) 0.186 8.404 ( -0.375 0.000 0.000) 0.375 8.404 ( -0.375 0.000 0.000) 0.375 8.721 ( 1.685 0.000 0.000) 1.685 9.154 ( 0.514 0.000 0.000) 0.514 9.154 ( 0.514 0.000 0.000) 0.514 9.162 ( 1.919 0.000 0.000) 1.919 9.252 ( -2.787 0.000 0.000) 2.787 9.293 ( -1.668 0.000 0.000) 1.668 11.734 ( 0.304 0.000 0.000) 0.304 13.603 ( 0.089 0.000 0.000) 0.089 13.603 ( 0.089 0.000 0.000) 0.089 13.631 ( -0.874 0.000 0.000) 0.874======================= Grid point 10 (6/35) =======================q-point: ( 0.11 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.676 ( 15.876 15.876 0.000) 22.452 0.925 ( 21.038 21.038 0.000) 29.752 1.293 ( 28.649 28.649 0.000) 40.515 2.786 ( -2.044 -2.044 0.000) 2.891 2.806 ( -0.753 -0.753 0.000) 1.065 2.867 ( 1.793 1.793 0.000) 2.535 5.018 ( -0.790 -0.790 0.000) 1.117 5.020 ( -0.783 -0.783 0.000) 1.108 5.078 ( 2.068 2.068 0.000) 2.925 6.616 ( -1.540 -1.540 0.000) 2.178 6.647 ( -0.136 -0.136 0.000) 0.193 6.697 ( -0.231 -0.231 0.000) 0.326 8.473 ( -1.705 -1.705 0.000) 2.412 8.506 ( -0.140 -0.140 0.000) 0.198 8.520 ( 0.409 0.409 0.000) 0.579 9.062 ( 1.181 1.181 0.000) 1.670 9.070 ( 1.364 1.364 0.000) 1.930 9.081 ( 1.419 1.419 0.000) 2.006 9.455 ( -1.905 -1.905 0.000) 2.694 9.458 ( -1.889 -1.889 0.000) 2.671 11.702 ( 0.325 0.325 0.000) 0.460 13.592 ( 0.192 0.192 0.000) 0.271 13.593 ( 0.275 0.275 0.000) 0.389 13.738 ( -1.304 -1.304 0.000) 1.844======================= Grid point 11 (7/35) =======================q-point: ( 0.22 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.028 ( 16.663 11.935 0.000) 20.496 1.243 ( 13.304 26.002 0.000) 29.208 2.035 ( 34.843 6.411 0.000) 35.428 2.733 ( -2.487 -2.440 0.000) 3.484 2.771 ( -2.469 0.911 0.000) 2.632 2.923 ( 3.220 1.055 0.000) 3.389 4.994 ( -1.488 -0.630 0.000) 1.616 4.996 ( -1.243 -0.434 0.000) 1.316 5.150 ( 4.744 1.919 0.000) 5.117 6.572 ( -3.157 -2.193 0.000) 3.844 6.640 ( -0.527 -0.473 0.000) 0.709 6.676 ( -1.240 1.341 0.000) 1.826 8.432 ( -1.977 -1.887 0.000) 2.733 8.473 ( -1.815 1.775 0.000) 2.538 8.570 ( 3.241 -1.474 0.000) 3.561 9.092 ( 1.481 0.819 0.000) 1.692 9.104 ( 1.781 0.842 0.000) 1.970 9.119 ( 2.038 1.883 0.000) 2.775 9.397 ( -3.425 -1.309 0.000) 3.667 9.406 ( -2.969 -1.658 0.000) 3.401 11.712 ( 0.603 0.327 0.000) 0.686 13.598 ( 0.307 0.303 0.000) 0.432 13.601 ( 0.410 0.568 0.000) 0.701 13.704 ( -1.908 -0.753 0.000) 2.051======================= Grid point 12 (8/35) =======================q-point: ( 0.33 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.342 ( 12.672 9.830 0.000) 16.038 1.510 ( 11.715 21.984 0.000) 24.910 2.507 ( 3.689 -7.996 0.000) 8.805 2.709 ( -3.204 2.030 0.000) 3.793 2.818 ( 15.549 3.285 0.000) 15.892 2.993 ( 3.568 1.611 0.000) 3.915 4.963 ( -1.347 -0.776 0.000) 1.554 4.970 ( -1.056 -0.042 0.000) 1.057 5.274 ( 6.800 2.058 0.000) 7.105 6.474 ( -5.903 -1.329 0.000) 6.051 6.627 ( -0.621 -1.052 0.000) 1.222 6.657 ( -0.647 1.471 0.000) 1.607 8.397 ( -1.280 -2.078 0.000) 2.441 8.441 ( -1.159 1.884 0.000) 2.211 8.643 ( 3.503 -1.558 0.000) 3.834 9.123 ( 1.426 0.243 0.000) 1.447 9.137 ( 1.349 0.614 0.000) 1.482 9.158 ( 1.604 1.928 0.000) 2.508 9.320 ( -3.779 -0.834 0.000) 3.870 9.341 ( -2.952 -0.739 0.000) 3.043 11.726 ( 0.643 0.286 0.000) 0.703 13.604 ( 0.286 0.438 0.000) 0.523 13.609 ( 0.282 0.786 0.000) 0.835 13.665 ( -1.649 0.154 0.000) 1.656======================= Grid point 13 (9/35) =======================q-point: ( 0.44 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.532 ( 4.907 8.505 0.000) 9.819 1.702 ( 5.484 21.938 0.000) 22.613 2.468 ( -2.509 -12.202 0.000) 12.457 2.652 ( -1.687 2.815 0.000) 3.282 3.012 ( 1.787 -1.554 0.000) 2.368 3.145 ( 7.603 4.867 0.000) 9.027 4.943 ( -0.537 -0.939 0.000) 1.081 4.955 ( -0.406 0.227 0.000) 0.465 5.403 ( 4.214 2.174 0.000) 4.742 6.359 ( -3.830 -0.687 0.000) 3.891 6.617 ( -0.258 -1.355 0.000) 1.380 6.648 ( -0.230 1.411 0.000) 1.429 8.379 ( -0.410 -2.199 0.000) 2.237 8.425 ( -0.362 1.931 0.000) 1.965 8.702 ( 1.677 -1.588 0.000) 2.310 9.140 ( 0.202 -1.132 0.000) 1.150 9.164 ( 0.970 1.150 0.000) 1.505 9.190 ( 1.660 1.763 0.000) 2.421 9.247 ( -2.996 -0.514 0.000) 3.040 9.295 ( -1.210 0.393 0.000) 1.273 11.736 ( 0.285 0.231 0.000) 0.366 13.609 ( 0.135 0.527 0.000) 0.544 13.611 ( -0.060 0.635 0.000) 0.638 13.641 ( -0.516 1.088 0.000) 1.204======================= Grid point 20 (10/35) =======================q-point: ( 0.22 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.319 ( 14.678 14.678 0.000) 20.758 1.683 ( 13.176 13.176 0.000) 18.633 2.314 ( 19.097 19.097 0.000) 27.007 2.670 ( -2.522 -2.522 0.000) 3.567 2.786 ( 0.328 0.328 0.000) 0.463 2.957 ( 2.343 2.343 0.000) 3.313 4.971 ( -1.541 -1.541 0.000) 2.179 4.983 ( -0.702 -0.702 0.000) 0.993 5.219 ( 4.793 4.793 0.000) 6.778 6.524 ( -2.737 -2.737 0.000) 3.870 6.620 ( -1.462 -1.462 0.000) 2.068 6.689 ( 0.010 0.010 0.000) 0.015 8.386 ( -2.251 -2.251 0.000) 3.183 8.514 ( 0.629 0.629 0.000) 0.889 8.547 ( 0.842 0.842 0.000) 1.190 9.110 ( 0.788 0.788 0.000) 1.114 9.129 ( 1.442 1.442 0.000) 2.039 9.163 ( 2.070 2.070 0.000) 2.928 9.354 ( -2.736 -2.736 0.000) 3.869 9.366 ( -1.909 -1.909 0.000) 2.700 11.722 ( 0.564 0.564 0.000) 0.797 13.606 ( 0.481 0.481 0.000) 0.680 13.615 ( 0.719 0.719 0.000) 1.016 13.686 ( -0.797 -0.797 0.000) 1.127======================= Grid point 21 (11/35) =======================q-point: ( 0.33 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.600 ( 10.979 13.796 0.000) 17.632 1.879 ( 8.259 6.320 0.000) 10.400 2.473 ( -5.038 8.611 0.000) 9.976 2.763 ( 1.198 2.561 0.000) 2.827 2.838 ( 10.868 0.353 0.000) 10.873 3.041 ( 7.229 2.454 0.000) 7.634 4.936 ( -1.613 -1.805 0.000) 2.421 4.969 ( -0.581 -0.093 0.000) 0.589 5.347 ( 6.987 4.975 0.000) 8.578 6.444 ( -4.900 -1.512 0.000) 5.128 6.587 ( -1.388 -2.845 0.000) 3.166 6.684 ( -0.313 1.005 0.000) 1.053 8.345 ( -1.502 -2.553 0.000) 2.962 8.496 ( -1.014 3.213 0.000) 3.369 8.607 ( 3.398 -1.686 0.000) 3.793 9.120 ( -0.006 -0.485 0.000) 0.485 9.156 ( 1.074 0.651 0.000) 1.256 9.199 ( 1.189 1.636 0.000) 2.022 9.296 ( -2.437 -0.949 0.000) 2.615 9.329 ( -1.429 -0.309 0.000) 1.462 11.734 ( 0.560 0.476 0.000) 0.735 13.616 ( 0.440 0.680 0.000) 0.810 13.626 ( 0.200 0.707 0.000) 0.735 13.675 ( -0.207 0.896 0.000) 0.920======================= Grid point 22 (12/35) =======================q-point: ( 0.44 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.746 ( 3.131 9.746 0.000) 10.237 2.077 ( 10.067 -1.625 0.000) 10.197 2.314 ( -8.804 11.682 0.000) 14.628 2.752 ( -0.612 7.475 0.000) 7.500 2.958 ( 1.735 -3.559 0.000) 3.959 3.231 ( 6.427 2.914 0.000) 7.057 4.910 ( -0.691 -2.136 0.000) 2.245 4.960 ( -0.214 0.300 0.000) 0.369 5.478 ( 4.287 5.142 0.000) 6.695 6.344 ( -3.466 -0.673 0.000) 3.531 6.568 ( -0.469 -3.548 0.000) 3.579 6.679 ( -0.160 1.371 0.000) 1.380 8.324 ( -0.496 -2.740 0.000) 2.784 8.482 ( -0.327 3.342 0.000) 3.358 8.665 ( 1.666 -1.765 0.000) 2.427 9.111 ( -0.529 -1.532 0.000) 1.621 9.176 ( 0.704 -1.749 0.000) 1.886 9.208 ( -0.232 1.266 0.000) 1.287 9.264 ( -0.591 2.224 0.000) 2.301 9.310 ( -0.426 0.935 0.000) 1.028 11.743 ( 0.238 0.392 0.000) 0.458 13.622 ( 0.092 0.753 0.000) 0.759 13.626 ( -0.013 0.802 0.000) 0.802 13.675 ( 0.101 2.008 0.000) 2.010======================= Grid point 30 (13/35) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.817 ( -5.947 -5.947 0.000) 8.410 1.893 ( 12.498 12.498 0.000) 17.675 2.658 ( 0.560 0.560 0.000) 0.792 2.794 ( 3.010 3.010 0.000) 4.257 2.945 ( 7.987 7.987 0.000) 11.295 3.104 ( 5.388 5.388 0.000) 7.620 4.893 ( -2.105 -2.105 0.000) 2.977 4.967 ( -0.068 -0.068 0.000) 0.097 5.478 ( 7.247 7.247 0.000) 10.249 6.404 ( -2.702 -2.702 0.000) 3.822 6.514 ( -3.530 -3.530 0.000) 4.991 6.698 ( 0.312 0.312 0.000) 0.441 8.299 ( -1.762 -1.762 0.000) 2.492 8.559 ( 1.440 1.440 0.000) 2.036 8.587 ( 1.011 1.011 0.000) 1.429 9.105 ( -0.982 -0.982 0.000) 1.389 9.145 ( -1.584 -1.584 0.000) 2.240 9.225 ( 0.980 0.980 0.000) 1.386 9.296 ( 0.705 0.705 0.000) 0.997 9.327 ( 0.059 0.059 0.000) 0.084 11.745 ( 0.455 0.455 0.000) 0.644 13.631 ( 0.627 0.627 0.000) 0.887 13.636 ( 0.332 0.332 0.000) 0.469 13.699 ( 1.166 1.166 0.000) 1.649======================= Grid point 31 (14/35) =======================q-point: ( 0.44 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.706 ( -3.168 -11.804 0.000) 12.222 2.118 ( 7.136 10.827 0.000) 12.967 2.588 ( -3.789 7.634 0.000) 8.523 2.853 ( 1.631 -5.556 0.000) 5.790 3.013 ( 0.397 15.004 0.000) 15.009 3.269 ( 5.923 0.933 0.000) 5.996 4.858 ( -0.980 -2.632 0.000) 2.809 4.966 ( -0.019 0.242 0.000) 0.243 5.616 ( 4.501 7.639 0.000) 8.866 6.332 ( -3.029 -0.481 0.000) 3.067 6.467 ( -0.966 -5.917 0.000) 5.995 6.701 ( 0.028 0.676 0.000) 0.677 8.274 ( -0.596 -1.932 0.000) 2.022 8.557 ( -0.264 3.602 0.000) 3.611 8.634 ( 1.647 -1.081 0.000) 1.970 9.081 ( -0.962 -1.250 0.000) 1.577 9.117 ( -0.704 -3.146 0.000) 3.224 9.240 ( 0.379 1.357 0.000) 1.409 9.310 ( 0.438 1.887 0.000) 1.938 9.329 ( 0.078 0.823 0.000) 0.826 11.752 ( 0.189 0.379 0.000) 0.423 13.639 ( 0.150 0.784 0.000) 0.798 13.642 ( 0.217 0.661 0.000) 0.696 13.717 ( 0.495 1.788 0.000) 1.855======================= Grid point 40 (15/35) =======================q-point: ( 0.44 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.498 ( -5.943 -5.943 0.000) 8.405 2.343 ( 8.350 8.350 0.000) 11.808 2.666 ( 0.008 0.008 0.000) 0.011 2.729 ( -4.119 -4.119 0.000) 5.825 3.258 ( 4.762 4.762 0.000) 6.735 3.286 ( 2.300 2.300 0.000) 3.252 4.813 ( -1.297 -1.297 0.000) 1.834 4.970 ( 0.094 0.094 0.000) 0.133 5.765 ( 5.141 5.141 0.000) 7.271 6.320 ( -1.101 -1.101 0.000) 1.557 6.350 ( -3.457 -3.457 0.000) 4.889 6.709 ( 0.162 0.162 0.000) 0.230 8.247 ( -0.664 -0.664 0.000) 0.939 8.616 ( 0.947 0.947 0.000) 1.339 8.621 ( 0.489 0.489 0.000) 0.691 9.062 ( -1.390 -1.390 0.000) 1.965 9.062 ( -0.699 -0.699 0.000) 0.989 9.259 ( 0.484 0.484 0.000) 0.685 9.338 ( 0.690 0.690 0.000) 0.976 9.342 ( 0.314 0.314 0.000) 0.445 11.758 ( 0.158 0.158 0.000) 0.223 13.652 ( 0.299 0.299 0.000) 0.423 13.652 ( 0.301 0.301 0.000) 0.426 13.744 ( 0.700 0.700 0.000) 0.990======================= Grid point 91 (16/35) =======================q-point: ( 0.11 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.017 ( 14.932 14.932 14.932) 25.863 1.017 ( 14.932 14.932 14.932) 25.863 1.522 ( 22.233 22.233 22.233) 38.508 2.745 ( -2.639 -2.639 -2.639) 4.572 2.852 ( 0.777 0.777 0.777) 1.345 2.852 ( 0.777 0.777 0.777) 1.345 5.011 ( -0.777 -0.777 -0.777) 1.345 5.011 ( -0.777 -0.777 -0.777) 1.345 5.101 ( 2.160 2.160 2.160) 3.742 6.617 ( -0.980 -0.980 -0.980) 1.697 6.617 ( -0.980 -0.980 -0.980) 1.697 6.711 ( 0.187 0.187 0.187) 0.324 8.486 ( -0.681 -0.681 -0.681) 1.179 8.486 ( -0.681 -0.681 -0.681) 1.179 8.508 ( -0.130 -0.130 -0.130) 0.224 9.080 ( 1.242 1.242 1.242) 2.152 9.080 ( 1.242 1.242 1.242) 2.152 9.096 ( 1.320 1.320 1.320) 2.286 9.438 ( -1.719 -1.719 -1.719) 2.978 9.438 ( -1.719 -1.719 -1.719) 2.978 11.706 ( 0.344 0.344 0.344) 0.595 13.596 ( 0.328 0.328 0.328) 0.568 13.596 ( 0.328 0.328 0.328) 0.568 13.726 ( -1.114 -1.114 -1.114) 1.929======================= Grid point 92 (17/35) =======================q-point: ( 0.22 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.235 ( 11.753 13.424 13.424) 22.328 1.389 ( 14.928 14.397 14.397) 25.247 2.119 ( 29.324 8.698 8.698) 31.799 2.677 ( -3.831 -3.453 -3.453) 6.206 2.821 ( -0.707 2.560 2.560) 3.689 2.920 ( 3.418 0.070 0.070) 3.420 4.987 ( -1.262 -0.617 -0.617) 1.535 4.989 ( -1.321 -0.720 -0.720) 1.668 5.173 ( 4.761 2.238 2.238) 5.717 6.563 ( -3.435 -0.944 -0.944) 3.686 6.616 ( -0.102 -1.340 -1.340) 1.898 6.698 ( -1.171 0.948 0.948) 1.780 8.445 ( -1.958 -0.251 -0.251) 1.990 8.457 ( -1.863 0.150 0.150) 1.875 8.552 ( 3.187 -1.531 -1.531) 3.853 9.104 ( 1.235 0.983 0.983) 1.859 9.116 ( 1.638 0.752 0.752) 1.953 9.132 ( 2.005 1.458 1.458) 2.876 9.386 ( -2.989 -1.040 -1.040) 3.331 9.391 ( -2.655 -1.302 -1.302) 3.231 11.716 ( 0.596 0.354 0.354) 0.779 13.604 ( 0.390 0.510 0.510) 0.820 13.607 ( 0.587 0.588 0.588) 1.018 13.697 ( -1.548 -0.591 -0.591) 1.759======================= Grid point 93 (18/35) =======================q-point: ( 0.33 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.478 ( 10.662 9.961 9.961) 17.667 1.674 ( 12.147 14.551 14.551) 23.897 2.513 ( 4.635 -0.767 -0.767) 4.760 2.587 ( -4.523 -4.196 -4.196) 7.461 2.935 ( 13.758 5.575 5.575) 15.857 2.987 ( 2.747 0.063 0.063) 2.748 4.960 ( -1.244 -0.667 -0.667) 1.562 4.962 ( -1.067 -0.456 -0.456) 1.247 5.297 ( 6.842 2.329 2.329) 7.593 6.466 ( -5.684 -0.736 -0.736) 5.778 6.612 ( -0.229 -1.176 -1.176) 1.679 6.673 ( -1.051 1.034 1.034) 1.801 8.411 ( -1.258 -0.326 -0.326) 1.340 8.424 ( -1.230 0.158 0.158) 1.250 8.625 ( 3.480 -1.619 -1.619) 4.165 9.130 ( 1.267 0.378 0.378) 1.375 9.140 ( 0.473 -0.107 -0.107) 0.497 9.173 ( 1.744 1.588 1.588) 2.843 9.319 ( -3.174 -0.085 -0.085) 3.177 9.336 ( -2.343 -0.293 -0.293) 2.379 11.729 ( 0.611 0.313 0.313) 0.754 13.611 ( 0.241 0.613 0.613) 0.900 13.619 ( 0.527 0.913 0.913) 1.395 13.666 ( -1.266 0.174 0.174) 1.289======================= Grid point 94 (19/35) =======================q-point: ( 0.44 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.648 ( 4.713 8.641 8.641) 13.097 1.872 ( 5.746 15.394 15.394) 22.516 2.493 ( -2.330 -3.441 -3.441) 5.396 2.507 ( -2.458 -4.954 -4.954) 7.425 3.028 ( 1.044 -0.038 -0.038) 1.045 3.196 ( 7.388 4.260 4.260) 9.533 4.941 ( -0.502 -0.682 -0.682) 1.087 4.946 ( -0.410 -0.339 -0.339) 0.630 5.427 ( 4.219 2.376 2.376) 5.394 6.355 ( -3.700 -0.360 -0.360) 3.734 6.608 ( -0.126 -1.067 -1.067) 1.514 6.657 ( -0.390 0.884 0.884) 1.310 8.394 ( -0.400 -0.368 -0.368) 0.657 8.407 ( -0.393 0.132 0.132) 0.435 8.683 ( 1.670 -1.645 -1.645) 2.864 9.138 ( -0.344 -1.184 -1.184) 1.709 9.152 ( 0.663 -0.364 -0.364) 0.839 9.206 ( 1.423 1.519 1.519) 2.577 9.260 ( -2.231 1.065 1.065) 2.692 9.303 ( -0.756 0.880 0.880) 1.455 11.739 ( 0.265 0.258 0.258) 0.451 13.613 ( -0.032 0.596 0.596) 0.843 13.627 ( 0.211 1.125 1.125) 1.605 13.648 ( -0.382 0.800 0.800) 1.193======================= Grid point 101 (20/35) =======================q-point: ( 0.22 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.488 ( 11.500 11.500 13.582) 21.189 1.705 ( 12.273 12.273 2.120) 17.486 2.415 ( 17.338 17.338 9.647) 26.350 2.599 ( -3.867 -3.867 -4.953) 7.378 2.853 ( 1.264 1.264 4.448) 4.793 2.949 ( 2.810 2.810 -0.711) 4.037 4.964 ( -1.500 -1.500 -0.663) 2.223 4.973 ( -0.805 -0.805 -0.940) 1.476 5.247 ( 4.916 4.916 2.619) 7.430 6.528 ( -2.637 -2.637 0.331) 3.744 6.592 ( -0.984 -0.984 -2.174) 2.581 6.703 ( -0.386 -0.386 0.730) 0.911 8.405 ( -2.195 -2.195 1.748) 3.563 8.492 ( 0.587 0.587 -1.847) 2.025 8.527 ( 0.759 0.759 -1.646) 1.965 9.119 ( 0.391 0.391 0.617) 0.828 9.134 ( 0.803 0.803 -0.037) 1.136 9.173 ( 2.124 2.124 1.297) 3.272 9.354 ( -1.876 -1.876 0.009) 2.654 9.360 ( -1.424 -1.424 -0.426) 2.058 11.726 ( 0.564 0.564 0.379) 0.883 13.616 ( 0.641 0.641 0.924) 1.294 13.623 ( 0.887 0.887 0.728) 1.450 13.683 ( -0.562 -0.562 -0.215) 0.823======================= Grid point 102 (21/35) =======================q-point: ( 0.33 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.708 ( 8.829 11.748 8.368) 16.911 1.914 ( 8.937 3.208 3.036) 9.969 2.488 ( -5.330 1.662 -1.542) 5.793 2.652 ( 1.474 8.748 -1.008) 8.929 2.955 ( 5.495 -0.234 4.695) 7.232 3.062 ( 10.769 4.318 2.491) 11.867 4.930 ( -1.516 -1.910 -0.522) 2.493 4.957 ( -0.662 -0.240 -1.131) 1.332 5.375 ( 6.984 5.144 2.742) 9.097 6.447 ( -4.959 -1.080 0.191) 5.079 6.575 ( -0.667 -2.567 -1.106) 2.873 6.690 ( -0.709 0.494 0.285) 0.910 8.365 ( -1.466 -2.488 1.847) 3.427 8.473 ( -1.088 3.189 -1.941) 3.889 8.586 ( 3.375 -1.780 -1.777) 4.209 9.119 ( -0.542 -1.031 -0.318) 1.207 9.139 ( -0.232 -0.603 -1.641) 1.764 9.214 ( 1.736 2.139 1.735) 3.256 9.318 ( -1.476 0.161 1.629) 2.204 9.336 ( -0.779 0.262 0.720) 1.092 11.738 ( 0.531 0.485 0.346) 0.798 13.628 ( 0.385 0.943 1.050) 1.463 13.639 ( 0.554 0.815 1.230) 1.576 13.677 ( -0.002 1.001 0.213) 1.024======================= Grid point 103 (22/35) =======================q-point: ( 0.44 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.835 ( 3.097 7.012 6.961) 10.354 2.092 ( 6.924 -3.009 0.760) 7.587 2.368 ( -5.230 5.464 2.342) 7.918 2.630 ( -1.370 10.466 -4.620) 11.522 3.010 ( 1.038 -0.707 2.308) 2.627 3.281 ( 6.391 3.314 4.191) 8.330 4.906 ( -0.647 -2.307 -0.402) 2.430 4.947 ( -0.247 0.136 -1.249) 1.280 5.507 ( 4.251 5.276 2.700) 7.293 6.347 ( -3.407 -0.330 0.275) 3.433 6.565 ( -0.251 -3.226 -0.358) 3.255 6.678 ( -0.295 0.960 -0.107) 1.011 8.345 ( -0.481 -2.671 1.899) 3.313 8.458 ( -0.359 3.325 -2.047) 3.921 8.644 ( 1.661 -1.860 -1.801) 3.076 9.099 ( -0.869 -1.982 -1.389) 2.571 9.135 ( -0.099 -1.793 -2.283) 2.904 9.243 ( 0.837 1.895 2.298) 3.094 9.294 ( -0.709 2.103 2.295) 3.192 9.328 ( -0.108 1.312 1.639) 2.102 11.746 ( 0.220 0.405 0.295) 0.548 13.631 ( 0.017 1.105 0.999) 1.490 13.647 ( 0.192 0.781 1.725) 1.903 13.680 ( 0.174 2.084 0.473) 2.145======================= Grid point 111 (23/35) =======================q-point: ( 0.33 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.836 ( -5.713 -5.713 1.674) 8.250 1.966 ( 10.997 10.997 4.979) 16.329 2.517 ( -0.010 -0.010 -10.503) 10.503 2.801 ( 1.166 1.166 2.486) 2.983 3.042 ( 7.565 7.565 6.449) 12.492 3.157 ( 6.760 6.760 4.170) 10.429 4.886 ( -2.126 -2.126 -0.616) 3.069 4.952 ( -0.172 -0.172 -1.401) 1.422 5.509 ( 7.226 7.226 2.872) 10.615 6.413 ( -2.582 -2.582 0.768) 3.732 6.510 ( -3.050 -3.050 -0.449) 4.336 6.694 ( 0.034 0.034 -0.402) 0.405 8.320 ( -1.719 -1.719 1.964) 3.126 8.536 ( 1.405 1.405 -1.993) 2.814 8.565 ( 0.954 0.954 -1.939) 2.362 9.095 ( -1.264 -1.264 -0.957) 2.028 9.108 ( -1.961 -1.961 -2.713) 3.880 9.255 ( 1.658 1.658 2.441) 3.385 9.328 ( 0.646 0.646 2.557) 2.716 9.344 ( 0.431 0.431 1.501) 1.620 11.748 ( 0.435 0.435 0.328) 0.697 13.647 ( 0.755 0.755 1.498) 1.839 13.652 ( 0.482 0.482 1.409) 1.565 13.704 ( 1.305 1.305 0.473) 1.905======================= Grid point 112 (24/35) =======================q-point: ( 0.44 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.731 ( -3.001 -12.326 2.210) 12.877 2.169 ( 6.766 10.415 2.276) 12.627 2.483 ( -2.496 3.475 -9.865) 10.753 2.788 ( -0.763 -0.715 0.246) 1.075 3.114 ( 0.982 12.218 6.086) 13.685 3.331 ( 5.756 1.527 4.895) 7.709 4.851 ( -0.981 -2.741 -0.639) 2.981 4.950 ( -0.057 0.130 -1.559) 1.565 5.645 ( 4.432 7.577 2.760) 9.202 6.341 ( -2.997 -0.239 0.829) 3.118 6.471 ( -0.733 -5.578 0.358) 5.638 6.694 ( -0.047 0.485 -0.720) 0.870 8.296 ( -0.580 -1.886 2.023) 2.826 8.533 ( -0.294 3.593 -2.079) 4.162 8.611 ( 1.640 -1.164 -1.979) 2.822 9.061 ( -1.300 -1.662 -2.086) 2.967 9.084 ( -0.442 -2.607 -2.034) 3.336 9.280 ( 0.632 1.552 3.061) 3.489 9.337 ( 0.186 1.793 2.309) 2.930 9.352 ( 0.284 0.938 2.037) 2.261 11.755 ( 0.174 0.365 0.288) 0.496 13.655 ( 0.147 1.068 1.514) 1.859 13.662 ( 0.335 0.642 1.790) 1.931 13.724 ( 0.545 1.880 0.654) 2.063======================= Grid point 121 (25/35) =======================q-point: ( 0.44 0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.522 ( -5.857 -5.857 2.224) 8.576 2.385 ( 8.665 8.665 -1.497) 12.345 2.521 ( 0.013 0.013 -12.104) 12.104 2.697 ( -5.060 -5.060 3.131) 7.811 3.333 ( 4.470 4.470 5.635) 8.468 3.357 ( 2.358 2.358 5.434) 6.376 4.805 ( -1.340 -1.340 -0.785) 2.051 4.952 ( 0.054 0.054 -1.732) 1.733 5.792 ( 5.017 5.017 2.546) 7.538 6.333 ( -1.040 -1.040 1.147) 1.865 6.360 ( -3.214 -3.214 0.954) 4.644 6.700 ( 0.115 0.115 -0.949) 0.962 8.269 ( -0.646 -0.646 2.086) 2.277 8.592 ( 0.930 0.930 -2.095) 2.474 8.597 ( 0.466 0.466 -2.092) 2.193 9.026 ( -1.329 -1.329 -2.761) 3.339 9.048 ( -0.699 -0.699 -1.328) 1.655 9.303 ( 0.578 0.578 3.482) 3.577 9.363 ( 0.609 0.609 2.245) 2.405 9.366 ( 0.378 0.378 2.129) 2.195 11.760 ( 0.146 0.146 0.255) 0.328 13.672 ( 0.354 0.354 1.832) 1.899 13.672 ( 0.351 0.351 1.842) 1.908 13.753 ( 0.736 0.736 0.779) 1.300======================= Grid point 182 (26/35) =======================q-point: ( 0.22 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.770 ( 7.850 7.850 7.850) 13.597 1.770 ( 7.850 7.850 7.850) 13.597 2.488 ( -5.503 -5.503 -5.503) 9.532 2.693 ( 14.496 14.496 14.496) 25.109 2.943 ( 2.675 2.675 2.675) 4.633 2.943 ( 2.675 2.675 2.675) 4.633 4.946 ( -1.242 -1.242 -1.242) 2.151 4.946 ( -1.242 -1.242 -1.242) 2.151 5.329 ( 5.222 5.222 5.222) 9.045 6.536 ( -1.463 -1.463 -1.463) 2.534 6.536 ( -1.463 -1.463 -1.463) 2.534 6.706 ( -0.468 -0.468 -0.468) 0.810 8.448 ( -0.400 -0.400 -0.400) 0.693 8.448 ( -0.400 -0.400 -0.400) 0.693 8.496 ( -0.217 -0.217 -0.217) 0.377 9.123 ( -0.717 -0.717 -0.717) 1.242 9.123 ( -0.717 -0.717 -0.717) 1.242 9.215 ( 2.378 2.378 2.378) 4.118 9.354 ( -0.025 -0.025 -0.025) 0.044 9.354 ( -0.025 -0.025 -0.025) 0.044 11.736 ( 0.545 0.545 0.545) 0.943 13.642 ( 1.172 1.172 1.172) 2.031 13.642 ( 1.172 1.172 1.172) 2.031 13.681 ( 0.017 0.017 0.017) 0.029======================= Grid point 183 (27/35) =======================q-point: ( 0.33 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.869 ( 5.200 6.363 6.363) 10.393 1.961 ( 6.746 -0.050 -0.050) 6.746 2.371 ( -5.637 -6.036 -6.036) 10.229 2.821 ( -0.604 12.928 12.928) 18.293 3.009 ( 2.462 2.205 2.205) 3.973 3.143 ( 14.368 4.331 4.331) 15.619 4.912 ( -1.547 -1.475 -1.475) 2.597 4.928 ( -0.753 -1.262 -1.262) 1.938 5.461 ( 7.056 5.454 5.454) 10.453 6.450 ( -4.832 -0.019 -0.019) 4.832 6.542 ( 0.199 -2.081 -2.081) 2.949 6.689 ( -0.968 -0.400 -0.400) 1.121 8.409 ( -1.416 0.380 0.380) 1.514 8.436 ( -1.167 0.436 0.436) 1.320 8.544 ( 3.262 -2.018 -2.018) 4.334 9.094 ( -1.989 -1.935 -1.935) 3.383 9.103 ( -0.872 -1.773 -1.773) 2.654 9.263 ( 2.068 2.612 2.612) 4.233 9.352 ( -0.212 1.598 1.598) 2.270 9.360 ( 0.481 1.367 1.367) 1.992 11.747 ( 0.461 0.478 0.478) 0.818 13.657 ( 0.424 1.585 1.585) 2.281 13.671 ( 1.267 1.503 1.503) 2.475 13.686 ( 0.494 0.859 0.859) 1.311======================= Grid point 184 (28/35) =======================q-point: ( 0.44 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.970 ( 3.521 3.737 3.737) 6.351 2.058 ( 2.436 -4.980 -4.980) 7.452 2.266 ( -3.578 -5.747 -5.747) 8.880 2.795 ( -1.002 14.869 14.869) 21.052 3.044 ( 0.834 2.061 2.061) 3.031 3.371 ( 5.968 3.829 3.829) 8.058 4.887 ( -0.678 -1.801 -1.801) 2.635 4.916 ( -0.279 -1.176 -1.176) 1.686 5.592 ( 4.208 5.493 5.493) 8.834 6.355 ( -3.215 0.432 0.432) 3.273 6.544 ( 0.047 -1.880 -1.880) 2.659 6.673 ( -0.433 -0.369 -0.369) 0.678 8.390 ( -0.455 0.318 0.318) 0.640 8.419 ( -0.425 0.471 0.471) 0.791 8.600 ( 1.651 -2.101 -2.101) 3.399 9.055 ( -1.228 -2.399 -2.399) 3.608 9.090 ( -0.358 -2.278 -2.278) 3.241 9.297 ( 0.986 2.709 2.709) 3.956 9.346 ( -0.306 2.487 2.487) 3.531 9.369 ( 0.260 1.985 1.985) 2.819 11.754 ( 0.179 0.407 0.407) 0.603 13.661 ( 0.088 1.738 1.738) 2.459 13.691 ( 0.503 1.802 1.802) 2.598 13.696 ( 0.293 1.454 1.454) 2.077======================= Grid point 192 (29/35) =======================q-point: ( 0.33 0.33 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.880 ( -5.019 -5.019 2.317) 7.466 2.004 ( 5.333 5.333 -2.075) 7.823 2.282 ( -2.928 -2.928 -11.251) 11.989 2.964 ( 0.820 0.820 12.759) 12.812 3.163 ( 7.707 7.707 4.792) 11.906 3.248 ( 8.286 8.286 4.140) 12.428 4.870 ( -2.191 -2.191 -0.881) 3.221 4.910 ( -0.553 -0.553 -2.522) 2.641 5.598 ( 7.205 7.205 5.584) 11.619 6.433 ( -2.277 -2.277 1.055) 3.389 6.494 ( -1.804 -1.804 -1.175) 2.809 6.676 ( -0.646 -0.646 -1.368) 1.644 8.377 ( -1.582 -1.582 3.316) 4.001 8.488 ( 1.323 1.323 -2.380) 3.027 8.518 ( 0.787 0.787 -2.276) 2.533 9.051 ( -2.300 -2.300 -2.478) 4.089 9.062 ( -1.672 -1.672 -2.209) 3.236 9.315 ( 2.187 2.187 3.017) 4.321 9.384 ( 1.055 1.055 2.455) 2.873 9.384 ( 1.054 1.054 2.129) 2.599 11.757 ( 0.376 0.376 0.421) 0.678 13.688 ( 1.077 1.077 2.303) 2.761 13.691 ( 0.869 0.869 2.156) 2.481 13.717 ( 1.631 1.631 0.819) 2.448======================= Grid point 193 (30/35) =======================q-point: ( 0.44 0.33 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.789 ( -2.659 -12.706 3.064) 13.338 2.107 ( 3.878 4.597 -8.534) 10.440 2.225 ( -2.541 -0.151 -12.641) 12.894 2.965 ( -0.179 0.796 14.764) 14.786 3.226 ( 0.955 13.979 4.460) 14.704 3.434 ( 5.538 2.146 4.391) 7.386 4.833 ( -1.034 -2.909 -1.040) 3.258 4.903 ( -0.190 -0.369 -2.859) 2.889 5.731 ( 4.310 7.439 5.495) 10.203 6.363 ( -2.874 0.331 1.176) 3.123 6.478 ( -0.188 -4.419 0.128) 4.425 6.666 ( -0.259 -0.217 -1.949) 1.978 8.355 ( -0.539 -1.737 3.425) 3.878 8.482 ( -0.369 3.547 -2.490) 4.350 8.563 ( 1.628 -1.370 -2.368) 3.184 9.008 ( -1.358 -2.153 -2.550) 3.603 9.040 ( -0.519 -2.224 -2.409) 3.320 9.349 ( 0.946 2.167 3.318) 4.075 9.392 ( 0.115 1.849 2.692) 3.268 9.403 ( 0.499 1.227 2.542) 2.866 11.762 ( 0.138 0.315 0.356) 0.495 13.698 ( 0.220 1.604 2.404) 2.898 13.711 ( 0.554 0.775 2.667) 2.832 13.743 ( 0.663 2.101 1.070) 2.449======================= Grid point 202 (31/35) =======================q-point: ( 0.44 0.44 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.583 ( -5.657 -5.657 3.294) 8.651 2.185 ( 2.648 2.648 -13.956) 14.449 2.220 ( -0.624 -0.624 -15.589) 15.614 2.958 ( -0.523 -0.523 17.585) 17.601 3.448 ( 4.312 4.312 4.785) 7.751 3.469 ( 2.458 2.458 4.734) 5.873 4.783 ( -1.460 -1.460 -1.186) 2.382 4.898 ( -0.113 -0.113 -3.394) 3.398 5.873 ( 4.788 4.788 5.276) 8.584 6.363 ( -0.890 -0.890 1.628) 2.058 6.386 ( -2.610 -2.610 1.355) 3.931 6.664 ( -0.053 -0.053 -2.621) 2.622 8.330 ( -0.603 -0.603 3.549) 3.650 8.541 ( 0.886 0.886 -2.537) 2.829 8.546 ( 0.417 0.417 -2.539) 2.606 8.968 ( -1.268 -1.268 -2.524) 3.096 9.008 ( -0.724 -0.724 -2.421) 2.629 9.382 ( 0.874 0.874 3.754) 3.952 9.419 ( 0.504 0.504 2.798) 2.887 9.419 ( 0.495 0.495 2.705) 2.794 11.767 ( 0.113 0.113 0.293) 0.334 13.723 ( 0.499 0.499 2.810) 2.897 13.723 ( 0.469 0.469 2.825) 2.902 13.775 ( 0.822 0.822 1.248) 1.706======================= Grid point 273 (32/35) =======================q-point: ( 0.33 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.916 ( -2.399 -2.399 -2.399) 4.156 1.916 ( -2.399 -2.399 -2.399) 4.156 2.078 ( -7.082 -7.082 -7.082) 12.267 3.239 ( 6.095 6.095 6.095) 10.556 3.239 ( 6.095 6.095 6.095) 10.556 3.341 ( 6.559 6.559 6.559) 11.361 4.852 ( -1.762 -1.762 -1.762) 3.052 4.852 ( -1.762 -1.762 -1.762) 3.052 5.735 ( 7.196 7.196 7.196) 12.463 6.453 ( -1.016 -1.016 -1.016) 1.759 6.453 ( -1.016 -1.016 -1.016) 1.759 6.642 ( -1.640 -1.640 -1.640) 2.840 8.445 ( 0.288 0.288 0.288) 0.499 8.445 ( 0.288 0.288 0.288) 0.499 8.483 ( -0.173 -0.173 -0.173) 0.299 9.008 ( -2.146 -2.146 -2.146) 3.717 9.008 ( -2.146 -2.146 -2.146) 3.717 9.374 ( 2.456 2.456 2.456) 4.254 9.425 ( 1.535 1.535 1.535) 2.658 9.425 ( 1.535 1.535 1.535) 2.658 11.764 ( 0.295 0.295 0.295) 0.510 13.734 ( 1.455 1.455 1.455) 2.520 13.736 ( 1.638 1.638 1.638) 2.837 13.736 ( 1.638 1.638 1.638) 2.837======================= Grid point 274 (33/35) =======================q-point: ( 0.44 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.832 ( -2.317 -4.822 -4.822) 7.202 1.876 ( -2.355 -5.300 -5.300) 7.857 2.016 ( -0.260 -7.651 -7.651) 10.823 3.274 ( 0.779 7.916 7.916) 11.221 3.320 ( 1.070 9.302 9.302) 13.199 3.507 ( 5.305 2.556 2.556) 6.419 4.805 ( -1.355 -1.920 -1.920) 3.035 4.842 ( -0.270 -2.357 -2.357) 3.344 5.869 ( 4.326 7.296 7.296) 11.189 6.386 ( -2.629 0.919 0.919) 2.933 6.465 ( 0.292 -1.702 -1.702) 2.424 6.618 ( -0.591 -2.297 -2.297) 3.302 8.423 ( -0.525 1.165 1.165) 1.729 8.446 ( -0.413 0.758 0.758) 1.148 8.520 ( 1.606 -1.600 -1.600) 2.775 8.961 ( -1.401 -1.914 -1.914) 3.047 8.986 ( -0.528 -2.451 -2.451) 3.506 9.412 ( 1.065 2.564 2.564) 3.779 9.442 ( 0.308 1.948 1.948) 2.772 9.449 ( 0.598 1.675 1.675) 2.443 11.768 ( 0.098 0.231 0.231) 0.341 13.748 ( 0.337 2.146 2.146) 3.054 13.764 ( 0.749 1.650 1.650) 2.451 13.767 ( 0.804 1.676 1.676) 2.503======================= Grid point 283 (34/35) =======================q-point: ( 0.44 0.44 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.649 ( -5.449 -5.449 2.793) 8.197 1.890 ( -0.236 -0.236 -12.944) 12.949 1.906 ( -1.746 -1.746 -13.453) 13.677 3.323 ( 0.768 0.768 15.753) 15.791 3.526 ( 4.335 4.335 2.720) 6.707 3.547 ( 2.483 2.483 2.754) 4.463 4.759 ( -1.618 -1.618 -1.028) 2.508 4.816 ( -0.455 -0.455 -4.136) 4.186 6.009 ( 4.777 4.777 7.364) 9.993 6.395 ( -0.725 -0.725 1.306) 1.660 6.411 ( -1.757 -1.757 0.942) 2.658 6.587 ( -0.628 -0.628 -4.671) 4.754 8.409 ( -0.550 -0.550 3.731) 3.811 8.494 ( 0.830 0.830 -1.746) 2.104 8.500 ( 0.362 0.362 -1.750) 1.823 8.925 ( -1.217 -1.217 -1.522) 2.297 8.952 ( -0.723 -0.723 -2.763) 2.946 9.452 ( 1.084 1.084 2.734) 3.135 9.470 ( 0.590 0.590 1.997) 2.165 9.471 ( 0.534 0.534 2.005) 2.142 11.772 ( 0.071 0.071 0.162) 0.190 13.780 ( 0.664 0.664 2.473) 2.645 13.781 ( 0.602 0.602 2.487) 2.629 13.801 ( 0.913 0.913 1.150) 1.729======================= Grid point 364 (35/35) =======================q-point: ( 0.44 0.44 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 9.55e-07 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.688 ( -3.007 -3.007 -3.007) 5.208 1.688 ( -3.007 -3.007 -3.007) 5.208 1.700 ( -3.834 -3.834 -3.834) 6.640 3.563 ( 3.209 3.209 3.209) 5.559 3.563 ( 3.209 3.209 3.209) 5.559 3.588 ( 1.751 1.751 1.751) 3.033 4.743 ( -1.288 -1.288 -1.288) 2.231 4.743 ( -1.288 -1.288 -1.288) 2.231 6.158 ( 5.636 5.636 5.636) 9.762 6.415 ( -0.252 -0.252 -0.252) 0.437 6.415 ( -0.252 -0.252 -0.252) 0.437 6.490 ( -3.178 -3.178 -3.178) 5.504 8.470 ( 0.330 0.330 0.330) 0.571 8.470 ( 0.330 0.330 0.330) 0.571 8.476 ( -0.055 -0.055 -0.055) 0.096 8.904 ( -0.947 -0.947 -0.947) 1.640 8.904 ( -0.947 -0.947 -0.947) 1.640 9.493 ( 1.083 1.083 1.083) 1.875 9.499 ( 0.665 0.665 0.665) 1.152 9.499 ( 0.665 0.665 0.665) 1.152 11.774 ( 0.040 0.040 0.040) 0.069 13.818 ( 0.854 0.854 0.854) 1.480 13.819 ( 0.786 0.786 0.786) 1.362 13.819 ( 0.786 0.786 0.786) 1.362=================== 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 3/17496 10.0 2769.159 2769.159 2769.159 -0.000 -0.000 0.000 3/17496 20.0 897.773 897.773 897.773 -0.000 -0.000 0.000 3/17496 30.0 452.536 452.536 452.536 -0.000 -0.000 0.000 3/17496 40.0 286.527 286.527 286.527 -0.000 -0.000 0.000 3/17496 50.0 195.390 195.390 195.390 -0.000 -0.000 0.000 3/17496 60.0 138.966 138.966 138.966 -0.000 -0.000 0.000 3/17496 70.0 103.254 103.254 103.254 -0.000 -0.000 0.000 3/17496 80.0 80.140 80.140 80.140 -0.000 -0.000 0.000 3/17496 90.0 64.641 64.641 64.641 -0.000 -0.000 0.000 3/17496 100.0 53.822 53.822 53.822 -0.000 -0.000 0.000 3/17496 110.0 45.972 45.972 45.972 -0.000 -0.000 0.000 3/17496 120.0 40.077 40.077 40.077 -0.000 -0.000 0.000 3/17496 130.0 35.515 35.515 35.515 -0.000 -0.000 0.000 3/17496 140.0 31.894 31.894 31.894 -0.000 -0.000 0.000 3/17496 150.0 28.956 28.956 28.956 -0.000 -0.000 0.000 3/17496 160.0 26.527 26.527 26.527 -0.000 -0.000 0.000 3/17496 170.0 24.487 24.487 24.487 -0.000 -0.000 0.000 3/17496 180.0 22.749 22.749 22.749 -0.000 -0.000 0.000 3/17496 190.0 21.251 21.251 21.251 -0.000 -0.000 0.000 3/17496 200.0 19.946 19.946 19.946 -0.000 -0.000 0.000 3/17496 210.0 18.798 18.798 18.798 -0.000 -0.000 0.000 3/17496 220.0 17.782 17.782 17.782 -0.000 -0.000 0.000 3/17496 230.0 16.874 16.874 16.874 -0.000 -0.000 0.000 3/17496 240.0 16.058 16.058 16.058 -0.000 -0.000 0.000 3/17496 250.0 15.321 15.321 15.321 -0.000 -0.000 0.000 3/17496 260.0 14.651 14.651 14.651 -0.000 -0.000 0.000 3/17496 270.0 14.040 14.040 14.040 -0.000 -0.000 0.000 3/17496 280.0 13.480 13.480 13.480 -0.000 -0.000 0.000 3/17496 290.0 12.964 12.964 12.964 -0.000 -0.000 0.000 3/17496 300.0 12.488 12.488 12.488 -0.000 -0.000 0.000 3/17496 310.0 12.047 12.047 12.047 -0.000 -0.000 0.000 3/17496 320.0 11.637 11.637 11.637 -0.000 -0.000 0.000 3/17496 330.0 11.255 11.255 11.255 -0.000 -0.000 0.000 3/17496 340.0 10.898 10.898 10.898 -0.000 -0.000 0.000 3/17496 350.0 10.564 10.564 10.564 -0.000 -0.000 0.000 3/17496 360.0 10.250 10.250 10.250 -0.000 -0.000 0.000 3/17496 370.0 9.955 9.955 9.955 -0.000 -0.000 0.000 3/17496 380.0 9.677 9.677 9.677 -0.000 -0.000 0.000 3/17496 390.0 9.415 9.415 9.415 -0.000 -0.000 0.000 3/17496 400.0 9.166 9.166 9.166 -0.000 -0.000 0.000 3/17496 410.0 8.931 8.931 8.931 -0.000 -0.000 0.000 3/17496 420.0 8.708 8.708 8.708 -0.000 -0.000 0.000 3/17496 430.0 8.496 8.496 8.496 -0.000 -0.000 0.000 3/17496 440.0 8.294 8.294 8.294 -0.000 -0.000 0.000 3/17496 450.0 8.102 8.102 8.102 -0.000 -0.000 0.000 3/17496 460.0 7.919 7.919 7.919 -0.000 -0.000 0.000 3/17496 470.0 7.744 7.744 7.744 -0.000 -0.000 0.000 3/17496 480.0 7.577 7.577 7.577 -0.000 -0.000 0.000 3/17496 490.0 7.417 7.417 7.417 -0.000 -0.000 0.000 3/17496 500.0 7.264 7.264 7.264 -0.000 -0.000 0.000 3/17496 510.0 7.117 7.117 7.117 -0.000 -0.000 0.000 3/17496 520.0 6.976 6.976 6.976 -0.000 -0.000 0.000 3/17496 530.0 6.840 6.840 6.840 -0.000 -0.000 0.000 3/17496 540.0 6.710 6.710 6.710 -0.000 -0.000 0.000 3/17496 550.0 6.585 6.585 6.585 -0.000 -0.000 0.000 3/17496 560.0 6.464 6.464 6.464 -0.000 -0.000 0.000 3/17496 570.0 6.348 6.348 6.348 -0.000 -0.000 0.000 3/17496 580.0 6.236 6.236 6.236 -0.000 -0.000 0.000 3/17496 590.0 6.128 6.128 6.128 -0.000 -0.000 0.000 3/17496 600.0 6.024 6.024 6.024 -0.000 -0.000 0.000 3/17496 610.0 5.923 5.923 5.923 -0.000 -0.000 0.000 3/17496 620.0 5.825 5.825 5.825 -0.000 -0.000 0.000 3/17496 630.0 5.731 5.731 5.731 -0.000 -0.000 0.000 3/17496 640.0 5.640 5.640 5.640 -0.000 -0.000 0.000 3/17496 650.0 5.552 5.552 5.552 -0.000 -0.000 0.000 3/17496 660.0 5.466 5.466 5.466 -0.000 -0.000 0.000 3/17496 670.0 5.383 5.383 5.383 -0.000 -0.000 0.000 3/17496 680.0 5.303 5.303 5.303 -0.000 -0.000 0.000 3/17496 690.0 5.225 5.225 5.225 -0.000 -0.000 0.000 3/17496 700.0 5.149 5.149 5.149 -0.000 -0.000 0.000 3/17496 710.0 5.076 5.076 5.076 -0.000 -0.000 0.000 3/17496 720.0 5.004 5.004 5.004 -0.000 -0.000 0.000 3/17496 730.0 4.935 4.935 4.935 -0.000 -0.000 0.000 3/17496 740.0 4.867 4.867 4.867 -0.000 -0.000 0.000 3/17496 750.0 4.801 4.801 4.801 -0.000 -0.000 0.000 3/17496 760.0 4.737 4.737 4.737 -0.000 -0.000 0.000 3/17496 770.0 4.675 4.675 4.675 -0.000 -0.000 0.000 3/17496 780.0 4.615 4.615 4.615 -0.000 -0.000 0.000 3/17496 790.0 4.556 4.556 4.556 -0.000 -0.000 0.000 3/17496 800.0 4.498 4.498 4.498 -0.000 -0.000 0.000 3/17496 810.0 4.442 4.442 4.442 -0.000 -0.000 0.000 3/17496 820.0 4.387 4.387 4.387 -0.000 -0.000 0.000 3/17496 830.0 4.334 4.334 4.334 -0.000 -0.000 0.000 3/17496 840.0 4.282 4.282 4.282 -0.000 -0.000 0.000 3/17496 850.0 4.231 4.231 4.231 -0.000 -0.000 0.000 3/17496 860.0 4.181 4.181 4.181 -0.000 -0.000 0.000 3/17496 870.0 4.133 4.133 4.133 -0.000 -0.000 0.000 3/17496 880.0 4.086 4.086 4.086 -0.000 -0.000 0.000 3/17496 890.0 4.039 4.039 4.039 -0.000 -0.000 0.000 3/17496 900.0 3.994 3.994 3.994 -0.000 -0.000 0.000 3/17496 910.0 3.950 3.950 3.950 -0.000 -0.000 0.000 3/17496 920.0 3.907 3.907 3.907 -0.000 -0.000 0.000 3/17496 930.0 3.864 3.864 3.864 -0.000 -0.000 0.000 3/17496 940.0 3.823 3.823 3.823 -0.000 -0.000 0.000 3/17496 950.0 3.783 3.783 3.783 -0.000 -0.000 0.000 3/17496 960.0 3.743 3.743 3.743 -0.000 -0.000 0.000 3/17496 970.0 3.704 3.704 3.704 -0.000 -0.000 0.000 3/17496 980.0 3.666 3.666 3.666 -0.000 -0.000 0.000 3/17496 990.0 3.629 3.629 3.629 -0.000 -0.000 0.000 3/17496 1000.0 3.592 3.592 3.592 -0.000 -0.000 0.000 3/17496Thermal conductivity related properties were written into "kappa-m999.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 19:45:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|