# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/8a219ad2-7192-4d91-b491-327b98aa61b5/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 KBr / Fm-3m (225) / materials id 23251](https://mdr.nims.go.jp/datasets/02a3fba4-45c5-4d82-ac56-2b6b60499ea5) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 05:22:19]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)Number of symmetry operations in supercell: 1536------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.296003590000001 3.296003590000001 b 3.296003590000001 0.000000000000000 3.296003590000001 c 3.296003590000001 3.296003590000001 0.000000000000000Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 *2 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.592007180000002 0.000000000000000 0.000000000000000 b 0.000000000000000 6.592007180000002 0.000000000000000 c 0.000000000000000 0.000000000000000 6.592007180000002Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 1 3 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 1 4 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 1 *5 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 > 2 6 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 2 7 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 2 8 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 2-------------------------------- super cell --------------------------------Lattice vectors: a 13.184014360000004 0.000000000000000 0.000000000000000 b 0.000000000000000 13.184014360000004 0.000000000000000 c 0.000000000000000 0.000000000000000 13.184014360000004Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 1 3 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 1 4 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 1 5 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 6 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 1 7 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 1 8 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 1 9 K 0.00000000000000 0.25000000000000 0.25000000000000 39.098 > 1 10 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 1 11 K 0.00000000000000 0.75000000000000 0.25000000000000 39.098 > 1 12 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 1 13 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 1 14 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 1 15 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 1 16 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 1 17 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 1 18 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 1 19 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 1 20 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 1 21 K 0.25000000000000 0.00000000000000 0.75000000000000 39.098 > 1 22 K 0.75000000000000 0.00000000000000 0.75000000000000 39.098 > 1 23 K 0.25000000000000 0.50000000000000 0.75000000000000 39.098 > 1 24 K 0.75000000000000 0.50000000000000 0.75000000000000 39.098 > 1 25 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 1 26 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 1 27 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 1 28 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 1 29 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 1 30 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 1 31 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 1 32 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 1 *33 Br 0.25000000000000 0.00000000000000 0.00000000000000 79.904 > 2 34 Br 0.75000000000000 0.00000000000000 0.00000000000000 79.904 > 2 35 Br 0.25000000000000 0.50000000000000 0.00000000000000 79.904 > 2 36 Br 0.75000000000000 0.50000000000000 0.00000000000000 79.904 > 2 37 Br 0.25000000000000 0.00000000000000 0.50000000000000 79.904 > 2 38 Br 0.75000000000000 0.00000000000000 0.50000000000000 79.904 > 2 39 Br 0.25000000000000 0.50000000000000 0.50000000000000 79.904 > 2 40 Br 0.75000000000000 0.50000000000000 0.50000000000000 79.904 > 2 41 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 > 2 42 Br 0.75000000000000 0.25000000000000 0.25000000000000 79.904 > 2 43 Br 0.25000000000000 0.75000000000000 0.25000000000000 79.904 > 2 44 Br 0.75000000000000 0.75000000000000 0.25000000000000 79.904 > 2 45 Br 0.25000000000000 0.25000000000000 0.75000000000000 79.904 > 2 46 Br 0.75000000000000 0.25000000000000 0.75000000000000 79.904 > 2 47 Br 0.25000000000000 0.75000000000000 0.75000000000000 79.904 > 2 48 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 > 2 49 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 2 50 Br 0.50000000000000 0.00000000000000 0.25000000000000 79.904 > 2 51 Br 0.00000000000000 0.50000000000000 0.25000000000000 79.904 > 2 52 Br 0.50000000000000 0.50000000000000 0.25000000000000 79.904 > 2 53 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 2 54 Br 0.50000000000000 0.00000000000000 0.75000000000000 79.904 > 2 55 Br 0.00000000000000 0.50000000000000 0.75000000000000 79.904 > 2 56 Br 0.50000000000000 0.50000000000000 0.75000000000000 79.904 > 2 57 Br 0.00000000000000 0.25000000000000 0.00000000000000 79.904 > 2 58 Br 0.50000000000000 0.25000000000000 0.00000000000000 79.904 > 2 59 Br 0.00000000000000 0.75000000000000 0.00000000000000 79.904 > 2 60 Br 0.50000000000000 0.75000000000000 0.00000000000000 79.904 > 2 61 Br 0.00000000000000 0.25000000000000 0.50000000000000 79.904 > 2 62 Br 0.50000000000000 0.25000000000000 0.50000000000000 79.904 > 2 63 Br 0.00000000000000 0.75000000000000 0.50000000000000 79.904 > 2 64 Br 0.50000000000000 0.75000000000000 0.50000000000000 79.904 > 2----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.5974885 0.0000000 0.0000000 0.0000000 2.5974885 0.0000000 0.0000000 0.0000000 2.5974885-------------------------- Born effective charges -------------------------- 1 K 1.1290675 0.0000000 0.0000000 0.0000000 1.1290675 0.0000000 0.0000000 0.0000000 1.1290675 2 Br -1.1290675 0.0000000 0.0000000 0.0000000 -1.1290675 0.0000000 0.0000000 0.0000000 -1.1290675----------------------------------------------------------------------------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: 852/852Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 33Number of blocks in projector: 33Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 28Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 3Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 2Use standard eigh solver.Tree of FC basis block matrices:- (33, 31), data: False|-- (2, 2), data: True|-- (3, 3), data: True|-- (28, 26), data: True-----Solver_atoms: 1 -- 64 / 64Time (Solver_compr_matrix_reshape): 0.001Solver_block: 80 / 80 - Time: 0.006Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.008--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 192/192Permutation basis: 852/852Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 33Number of blocks in projector: 33Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 28Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 3Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 2Use standard eigh solver.Tree of FC basis block matrices:- (33, 31), data: False|-- (2, 2), data: True|-- (3, 3), data: True|-- (28, 26), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 05:22:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:22:22]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 2]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.296003590000001 3.296003590000001 b 3.296003590000001 0.000000000000000 3.296003590000001 c 3.296003590000001 3.296003590000001 0.000000000000000Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 2 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904-------------------------------- supercell ---------------------------------Lattice vectors: a 13.184014360000004 0.000000000000000 0.000000000000000 b 0.000000000000000 13.184014360000004 0.000000000000000 c 0.000000000000000 0.000000000000000 13.184014360000004Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 1 3 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 1 4 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 1 5 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 6 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 1 7 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 1 8 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 1 9 K 0.00000000000000 0.25000000000000 0.25000000000000 39.098 > 1 10 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 1 11 K 0.00000000000000 0.75000000000000 0.25000000000000 39.098 > 1 12 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 1 13 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 1 14 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 1 15 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 1 16 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 1 17 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 1 18 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 1 19 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 1 20 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 1 21 K 0.25000000000000 0.00000000000000 0.75000000000000 39.098 > 1 22 K 0.75000000000000 0.00000000000000 0.75000000000000 39.098 > 1 23 K 0.25000000000000 0.50000000000000 0.75000000000000 39.098 > 1 24 K 0.75000000000000 0.50000000000000 0.75000000000000 39.098 > 1 25 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 1 26 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 1 27 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 1 28 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 1 29 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 1 30 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 1 31 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 1 32 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 1 33 Br 0.25000000000000 0.00000000000000 0.00000000000000 79.904 > 33 34 Br 0.75000000000000 0.00000000000000 0.00000000000000 79.904 > 33 35 Br 0.25000000000000 0.50000000000000 0.00000000000000 79.904 > 33 36 Br 0.75000000000000 0.50000000000000 0.00000000000000 79.904 > 33 37 Br 0.25000000000000 0.00000000000000 0.50000000000000 79.904 > 33 38 Br 0.75000000000000 0.00000000000000 0.50000000000000 79.904 > 33 39 Br 0.25000000000000 0.50000000000000 0.50000000000000 79.904 > 33 40 Br 0.75000000000000 0.50000000000000 0.50000000000000 79.904 > 33 41 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 > 33 42 Br 0.75000000000000 0.25000000000000 0.25000000000000 79.904 > 33 43 Br 0.25000000000000 0.75000000000000 0.25000000000000 79.904 > 33 44 Br 0.75000000000000 0.75000000000000 0.25000000000000 79.904 > 33 45 Br 0.25000000000000 0.25000000000000 0.75000000000000 79.904 > 33 46 Br 0.75000000000000 0.25000000000000 0.75000000000000 79.904 > 33 47 Br 0.25000000000000 0.75000000000000 0.75000000000000 79.904 > 33 48 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 > 33 49 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 33 50 Br 0.50000000000000 0.00000000000000 0.25000000000000 79.904 > 33 51 Br 0.00000000000000 0.50000000000000 0.25000000000000 79.904 > 33 52 Br 0.50000000000000 0.50000000000000 0.25000000000000 79.904 > 33 53 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 33 54 Br 0.50000000000000 0.00000000000000 0.75000000000000 79.904 > 33 55 Br 0.00000000000000 0.50000000000000 0.75000000000000 79.904 > 33 56 Br 0.50000000000000 0.50000000000000 0.75000000000000 79.904 > 33 57 Br 0.00000000000000 0.25000000000000 0.00000000000000 79.904 > 33 58 Br 0.50000000000000 0.25000000000000 0.00000000000000 79.904 > 33 59 Br 0.00000000000000 0.75000000000000 0.00000000000000 79.904 > 33 60 Br 0.50000000000000 0.75000000000000 0.00000000000000 79.904 > 33 61 Br 0.00000000000000 0.25000000000000 0.50000000000000 79.904 > 33 62 Br 0.50000000000000 0.25000000000000 0.50000000000000 79.904 > 33 63 Br 0.00000000000000 0.75000000000000 0.50000000000000 79.904 > 33 64 Br 0.50000000000000 0.75000000000000 0.50000000000000 79.904 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.5974885 0.0000000 0.0000000 0.0000000 2.5974885 0.0000000 0.0000000 0.0000000 2.5974885-------------------------- Born effective charges -------------------------- 1 K 1.1290675 0.0000000 0.0000000 0.0000000 1.1290675 0.0000000 0.0000000 0.0000000 1.1290675 2 Br -1.1290675 0.0000000 0.0000000 0.0000000 -1.1290675 0.0000000 0.0000000 0.0000000 -1.1290675----------------------------------------------------------------------------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]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000002 (xxx) -0.00000002 (xxx) -0.00000002 (xxx)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:22:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:22:23]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 2]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.296003590000001 3.296003590000001 b 3.296003590000001 0.000000000000000 3.296003590000001 c 3.296003590000001 3.296003590000001 0.000000000000000Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 2 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904-------------------------------- supercell ---------------------------------Lattice vectors: a 13.184014360000004 0.000000000000000 0.000000000000000 b 0.000000000000000 13.184014360000004 0.000000000000000 c 0.000000000000000 0.000000000000000 13.184014360000004Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 1 3 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 1 4 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 1 5 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 6 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 1 7 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 1 8 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 1 9 K 0.00000000000000 0.25000000000000 0.25000000000000 39.098 > 1 10 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 1 11 K 0.00000000000000 0.75000000000000 0.25000000000000 39.098 > 1 12 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 1 13 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 1 14 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 1 15 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 1 16 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 1 17 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 1 18 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 1 19 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 1 20 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 1 21 K 0.25000000000000 0.00000000000000 0.75000000000000 39.098 > 1 22 K 0.75000000000000 0.00000000000000 0.75000000000000 39.098 > 1 23 K 0.25000000000000 0.50000000000000 0.75000000000000 39.098 > 1 24 K 0.75000000000000 0.50000000000000 0.75000000000000 39.098 > 1 25 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 1 26 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 1 27 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 1 28 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 1 29 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 1 30 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 1 31 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 1 32 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 1 33 Br 0.25000000000000 0.00000000000000 0.00000000000000 79.904 > 33 34 Br 0.75000000000000 0.00000000000000 0.00000000000000 79.904 > 33 35 Br 0.25000000000000 0.50000000000000 0.00000000000000 79.904 > 33 36 Br 0.75000000000000 0.50000000000000 0.00000000000000 79.904 > 33 37 Br 0.25000000000000 0.00000000000000 0.50000000000000 79.904 > 33 38 Br 0.75000000000000 0.00000000000000 0.50000000000000 79.904 > 33 39 Br 0.25000000000000 0.50000000000000 0.50000000000000 79.904 > 33 40 Br 0.75000000000000 0.50000000000000 0.50000000000000 79.904 > 33 41 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 > 33 42 Br 0.75000000000000 0.25000000000000 0.25000000000000 79.904 > 33 43 Br 0.25000000000000 0.75000000000000 0.25000000000000 79.904 > 33 44 Br 0.75000000000000 0.75000000000000 0.25000000000000 79.904 > 33 45 Br 0.25000000000000 0.25000000000000 0.75000000000000 79.904 > 33 46 Br 0.75000000000000 0.25000000000000 0.75000000000000 79.904 > 33 47 Br 0.25000000000000 0.75000000000000 0.75000000000000 79.904 > 33 48 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 > 33 49 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 33 50 Br 0.50000000000000 0.00000000000000 0.25000000000000 79.904 > 33 51 Br 0.00000000000000 0.50000000000000 0.25000000000000 79.904 > 33 52 Br 0.50000000000000 0.50000000000000 0.25000000000000 79.904 > 33 53 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 33 54 Br 0.50000000000000 0.00000000000000 0.75000000000000 79.904 > 33 55 Br 0.00000000000000 0.50000000000000 0.75000000000000 79.904 > 33 56 Br 0.50000000000000 0.50000000000000 0.75000000000000 79.904 > 33 57 Br 0.00000000000000 0.25000000000000 0.00000000000000 79.904 > 33 58 Br 0.50000000000000 0.25000000000000 0.00000000000000 79.904 > 33 59 Br 0.00000000000000 0.75000000000000 0.00000000000000 79.904 > 33 60 Br 0.50000000000000 0.75000000000000 0.00000000000000 79.904 > 33 61 Br 0.00000000000000 0.25000000000000 0.50000000000000 79.904 > 33 62 Br 0.50000000000000 0.25000000000000 0.50000000000000 79.904 > 33 63 Br 0.00000000000000 0.75000000000000 0.50000000000000 79.904 > 33 64 Br 0.50000000000000 0.75000000000000 0.50000000000000 79.904 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 2.5974885 0.0000000 0.0000000 0.0000000 2.5974885 0.0000000 0.0000000 0.0000000 2.5974885-------------------------- Born effective charges -------------------------- 1 K 1.1290675 0.0000000 0.0000000 0.0000000 1.1290675 0.0000000 0.0000000 0.0000000 1.1290675 2 Br -1.1290675 0.0000000 0.0000000 0.0000000 -1.1290675 0.0000000 0.0000000 0.0000000 -1.1290675----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000002 (xxx) -0.00000002 (xxx) -0.00000002 (xxx)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 ... [ 13 13 13 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.00, Number of G-points: 307, 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: 1.64e-04 1.56e-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 3.354 ( 0.000 0.000 0.000) 0.000 3.354 ( 0.000 0.000 0.000) 0.000 3.354 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/84) =======================q-point: ( 0.08 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.418 ( -11.847 11.847 11.847) 20.519 0.418 ( -11.847 11.847 11.847) 20.519 0.581 ( -16.444 16.444 16.444) 28.481 3.330 ( 1.328 -1.328 -1.328) 2.300 3.330 ( 1.328 -1.328 -1.328) 2.300 4.744 ( 1.679 -1.679 -1.679) 2.908======================= Grid point 2 (3/84) =======================q-point: ( 0.15 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.826 ( -11.366 11.366 11.366) 19.687 0.826 ( -11.366 11.366 11.366) 19.687 1.145 ( -15.688 15.688 15.688) 27.173 3.266 ( 2.272 -2.272 -2.272) 3.936 3.266 ( 2.272 -2.272 -2.272) 3.936 4.663 ( 2.859 -2.859 -2.859) 4.952======================= Grid point 3 (4/84) =======================q-point: ( 0.23 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.210 ( -10.548 10.548 10.548) 18.269 1.210 ( -10.548 10.548 10.548) 18.269 1.671 ( -14.223 14.223 14.223) 24.636 3.176 ( 2.788 -2.788 -2.788) 4.828 3.176 ( 2.788 -2.788 -2.788) 4.828 4.552 ( 3.352 -3.352 -3.352) 5.806======================= Grid point 4 (5/84) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.559 ( -9.270 9.270 9.270) 16.055 1.559 ( -9.270 9.270 9.270) 16.055 2.130 ( -11.802 11.802 11.802) 20.441 3.073 ( 3.072 -3.072 -3.072) 5.322 3.073 ( 3.072 -3.072 -3.072) 5.322 4.435 ( 3.252 -3.252 -3.252) 5.632======================= Grid point 5 (6/84) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.849 ( -7.098 7.098 7.098) 12.294 1.849 ( -7.098 7.098 7.098) 12.294 2.483 ( -8.126 8.126 8.126) 14.075 2.965 ( 3.008 -3.008 -3.008) 5.210 2.965 ( 3.008 -3.008 -3.008) 5.210 4.331 ( 2.566 -2.566 -2.566) 4.444======================= Grid point 6 (7/84) =======================q-point: ( 0.46 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.033 ( -2.960 2.960 2.960) 5.127 2.033 ( -2.960 2.960 2.960) 5.127 2.681 ( -2.978 2.978 2.978) 5.158 2.879 ( 1.522 -1.522 -1.522) 2.637 2.879 ( 1.522 -1.522 -1.522) 2.637 4.265 ( 1.039 -1.039 -1.039) 1.800======================= Grid point 14 (8/84) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.308 ( 0.000 -0.000 12.820) 12.820 0.308 ( 0.000 -0.000 12.820) 12.820 0.842 ( 0.000 -0.000 34.996) 34.996 3.361 ( 0.000 -0.000 0.587) 0.587 3.361 ( 0.000 -0.000 0.587) 0.587 4.678 ( -0.000 0.000 -8.171) 8.171======================= Grid point 15 (9/84) =======================q-point: ( 0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.594 ( -10.529 10.529 9.084) 17.442 0.657 ( -14.097 14.097 9.066) 21.901 1.271 ( -2.876 2.876 31.718) 31.978 3.302 ( 4.406 -4.406 0.081) 6.231 3.345 ( 2.044 -2.044 0.914) 3.031 4.592 ( -1.689 1.689 -10.808) 11.069======================= Grid point 16 (10/84) =======================q-point: ( 0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.956 ( -12.364 12.364 6.411) 18.623 1.097 ( -14.265 14.265 8.501) 21.892 1.702 ( -4.769 4.769 26.288) 27.139 3.186 ( 4.456 -4.456 -1.789) 6.550 3.291 ( 3.625 -3.625 1.299) 5.289 4.497 ( -1.076 1.076 -10.871) 10.977======================= Grid point 17 (11/84) =======================q-point: ( 0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.310 ( -12.309 12.309 4.683) 18.027 1.506 ( -11.648 11.648 9.358) 18.945 2.094 ( -5.999 5.999 18.876) 20.695 3.062 ( 3.581 -3.581 -2.978) 5.875 3.209 ( 4.769 -4.769 1.487) 6.907 4.393 ( -0.451 0.451 -9.758) 9.779======================= Grid point 18 (12/84) =======================q-point: ( 0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.633 ( -11.150 11.150 3.328) 16.115 1.845 ( -7.615 7.615 9.386) 14.286 2.404 ( -6.210 6.210 8.767) 12.409 2.960 ( 2.685 -2.685 -1.209) 3.985 3.104 ( 5.555 -5.555 1.263) 7.957 4.296 ( -0.285 0.285 -8.157) 8.167======================= Grid point 19 (13/84) =======================q-point: ( 0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.897 ( -8.414 8.414 2.033) 12.072 2.049 ( -1.977 1.977 4.557) 5.346 2.575 ( -5.452 5.452 -1.939) 7.950 2.930 ( 1.851 -1.851 5.241) 5.858 2.984 ( 5.486 -5.486 0.715) 7.791 4.224 ( -0.933 0.933 -6.230) 6.368======================= Grid point 20 (14/84) =======================q-point: (-0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.023 ( 2.986 -2.986 -6.074) 7.397 2.049 ( -2.671 2.671 0.617) 3.828 2.640 ( -2.405 2.405 -3.582) 4.940 2.884 ( 2.917 -2.917 0.159) 4.128 2.972 ( 1.593 -1.593 8.483) 8.777 4.202 ( -2.589 2.589 -4.256) 5.614======================= Grid point 21 (15/84) =======================q-point: (-0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.808 ( 5.100 -5.100 -13.153) 15.001 2.016 ( 5.347 -5.347 -0.665) 7.591 2.561 ( 4.919 -4.919 -5.476) 8.853 2.872 ( -1.873 1.873 -0.332) 2.669 3.061 ( 0.352 -0.352 10.267) 10.279 4.244 ( -4.439 4.439 -3.024) 6.969======================= Grid point 22 (16/84) =======================q-point: (-0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.499 ( 6.154 -6.154 -16.662) 18.798 1.809 ( 10.725 -10.725 -1.403) 15.232 2.300 ( 10.858 -10.858 -6.539) 16.689 2.944 ( -4.440 4.440 -0.790) 6.328 3.177 ( 0.377 -0.377 10.409) 10.423 4.331 ( -5.649 5.649 -2.588) 8.398======================= Grid point 23 (17/84) =======================q-point: (-0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.141 ( 7.028 -7.028 -17.899) 20.473 1.505 ( 13.535 -13.535 -1.677) 19.215 1.921 ( 15.074 -15.074 -5.838) 22.103 3.047 ( -5.043 5.043 -0.850) 7.183 3.278 ( 0.784 -0.784 9.102) 9.169 4.441 ( -6.113 6.113 -2.264) 8.936======================= Grid point 24 (18/84) =======================q-point: (-0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.765 ( 8.200 -8.200 -15.433) 19.305 1.149 ( 15.187 -15.187 -1.408) 21.524 1.475 ( 18.207 -18.207 -3.650) 26.005 3.156 ( -4.836 4.836 -0.480) 6.856 3.348 ( 0.854 -0.854 5.937) 6.059 4.558 ( -5.736 5.736 -1.530) 8.255======================= Grid point 25 (19/84) =======================q-point: (-0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.443 ( 9.544 -9.544 0.000) 13.497 0.772 ( 16.165 -16.165 0.000) 22.860 0.999 ( 20.375 -20.375 0.000) 28.815 3.256 ( -3.888 3.888 0.000) 5.498 3.368 ( 0.604 -0.604 0.000) 0.854 4.668 ( -4.358 4.358 0.000) 6.163======================= Grid point 28 (20/84) =======================q-point: ( 0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.591 ( 0.000 -0.000 11.268) 11.268 0.591 ( 0.000 -0.000 11.268) 11.268 1.609 ( 0.000 -0.000 30.148) 30.148 3.380 ( 0.000 -0.000 1.018) 1.018 3.380 ( 0.000 -0.000 1.018) 1.018 4.403 ( -0.000 0.000 -15.022) 15.022======================= Grid point 29 (21/84) =======================q-point: ( 0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.808 ( -7.417 7.417 8.889) 13.749 0.871 ( -11.776 11.776 8.902) 18.884 1.952 ( -1.079 1.079 25.771) 25.816 3.313 ( 5.833 -5.833 0.573) 8.269 3.371 ( 1.885 -1.885 1.219) 2.931 4.270 ( -3.915 3.915 -16.098) 17.023======================= Grid point 30 (22/84) =======================q-point: ( 0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.108 ( -10.208 10.208 6.358) 15.774 1.282 ( -14.503 14.503 7.429) 21.815 2.243 ( -1.269 1.269 18.551) 18.637 3.165 ( 6.273 -6.273 -0.039) 8.871 3.323 ( 3.464 -3.464 1.377) 5.089 4.192 ( -4.342 4.342 -14.249) 15.516======================= Grid point 31 (23/84) =======================q-point: ( 0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.419 ( -10.820 10.820 4.486) 15.946 1.694 ( -13.073 13.073 7.098) 19.804 2.416 ( -0.608 0.608 6.079) 6.140 3.056 ( 4.081 -4.081 3.557) 6.779 3.242 ( 4.808 -4.808 1.274) 6.917 4.133 ( -3.471 3.471 -11.659) 12.650======================= Grid point 32 (24/84) =======================q-point: ( 0.46 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.708 ( -9.953 9.953 3.004) 14.392 2.018 ( -6.622 6.622 5.391) 10.805 2.427 ( -2.331 2.331 -5.909) 6.767 3.062 ( 2.219 -2.219 8.742) 9.288 3.130 ( 5.836 -5.836 0.884) 8.301 4.084 ( -2.953 2.953 -9.425) 10.309======================= Grid point 33 (25/84) =======================q-point: ( 0.54 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.940 ( -7.240 7.240 1.644) 10.370 2.030 ( 3.869 -3.869 -6.522) 8.513 2.501 ( -6.729 6.729 -2.011) 9.726 2.997 ( 5.862 -5.862 0.409) 8.300 3.124 ( 2.002 -2.002 9.718) 10.122 4.057 ( -3.514 3.514 -7.890) 9.325======================= Grid point 34 (26/84) =======================q-point: (-0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.791 ( 6.180 -6.180 -12.107) 14.933 2.061 ( -1.481 1.481 0.388) 2.130 2.573 ( -0.246 0.246 -2.189) 2.216 2.887 ( 3.260 -3.260 0.054) 4.611 3.205 ( 1.116 -1.116 10.985) 11.098 4.069 ( -5.098 5.098 -7.149) 10.153======================= Grid point 35 (27/84) =======================q-point: (-0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.484 ( 7.424 -7.424 -12.648) 16.437 2.003 ( 6.218 -6.218 -0.396) 8.802 2.456 ( 7.009 -7.009 -3.239) 10.428 2.865 ( -1.422 1.422 -0.228) 2.024 3.316 ( 0.760 -0.760 10.649) 10.703 4.129 ( -6.805 6.805 -6.206) 11.451======================= Grid point 36 (28/84) =======================q-point: (-0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.164 ( 8.653 -8.653 -9.305) 15.373 1.786 ( 11.328 -11.328 -0.509) 16.028 2.195 ( 12.087 -12.087 -2.307) 17.249 2.931 ( -4.103 4.103 -0.316) 5.812 3.397 ( 1.175 -1.175 6.594) 6.800 4.241 ( -7.588 7.588 -3.571) 11.309======================= Grid point 37 (29/84) =======================q-point: (-0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.889 ( 9.493 -9.493 0.000) 13.425 1.484 ( 13.954 -13.954 0.000) 19.733 1.854 ( 15.740 -15.740 0.000) 22.260 3.037 ( -4.961 4.961 0.000) 7.016 3.409 ( 1.130 -1.130 0.000) 1.598 4.394 ( -7.108 7.108 0.000) 10.053======================= Grid point 42 (30/84) =======================q-point: ( 0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.828 ( 0.000 -0.000 9.020) 9.020 0.828 ( 0.000 -0.000 9.020) 9.020 2.220 ( 0.000 -0.000 21.439) 21.439 3.407 ( 0.000 -0.000 1.190) 1.190 3.407 ( 0.000 -0.000 1.190) 1.190 4.005 ( -0.000 0.000 -18.112) 18.112======================= Grid point 43 (31/84) =======================q-point: ( 0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.997 ( -5.809 5.809 7.127) 10.876 1.061 ( -10.574 10.574 7.228) 16.609 2.427 ( 0.382 -0.382 13.496) 13.507 3.325 ( 6.457 -6.457 0.630) 9.153 3.400 ( 1.774 -1.774 1.206) 2.784 3.891 ( -6.009 6.009 -14.786) 17.053======================= Grid point 44 (32/84) =======================q-point: ( 0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.243 ( -8.821 8.821 5.069) 13.466 1.439 ( -14.430 14.430 5.905) 21.245 2.483 ( 2.308 -2.308 0.458) 3.296 3.214 ( 4.661 -4.661 5.145) 8.362 3.353 ( 3.410 -3.410 1.111) 4.949 3.886 ( -5.680 5.680 -10.931) 13.565======================= Grid point 45 (33/84) =======================q-point: ( 0.46 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.513 ( -9.793 9.793 3.414) 14.264 1.839 ( -13.524 13.524 5.253) 19.834 2.353 ( 3.095 -3.095 -9.413) 10.381 3.224 ( 2.436 -2.436 9.043) 9.677 3.267 ( 4.910 -4.910 0.825) 6.993 3.886 ( -4.225 4.225 -9.033) 10.831======================= Grid point 46 (34/84) =======================q-point: ( 0.54 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.768 ( -9.086 9.086 2.058) 13.013 2.041 ( 2.709 -2.709 -5.633) 6.812 2.282 ( -9.482 9.482 -2.489) 13.638 3.145 ( 6.046 -6.046 0.454) 8.562 3.283 ( 1.902 -1.902 9.337) 9.717 3.873 ( -3.549 3.549 -8.533) 9.899======================= Grid point 47 (35/84) =======================q-point: (-0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.812 ( 6.407 -6.407 -9.653) 13.239 1.971 ( -6.408 6.408 0.908) 9.108 2.489 ( -6.124 6.124 0.266) 8.664 3.004 ( 6.062 -6.062 0.162) 8.574 3.358 ( 1.203 -1.203 10.142) 10.284 3.860 ( -4.295 4.295 -8.876) 10.755======================= Grid point 48 (36/84) =======================q-point: (-0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.550 ( 7.660 -7.660 -6.514) 12.640 2.067 ( -0.802 0.802 0.129) 1.142 2.537 ( 1.610 -1.610 -0.816) 2.418 2.887 ( 3.432 -3.432 0.008) 4.853 3.451 ( 1.032 -1.032 8.416) 8.541 3.889 ( -6.736 6.736 -6.881) 11.751======================= Grid point 49 (37/84) =======================q-point: (-0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.317 ( 8.679 -8.679 0.000) 12.274 1.999 ( 6.524 -6.524 0.000) 9.227 2.417 ( 7.730 -7.730 0.000) 10.932 2.862 ( -1.246 1.246 0.000) 1.762 3.471 ( 1.478 -1.478 0.000) 2.090 4.028 ( -8.235 8.235 0.000) 11.646======================= Grid point 56 (38/84) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.009 ( 0.000 -0.000 6.439) 6.439 1.009 ( 0.000 -0.000 6.439) 6.439 2.544 ( 0.000 -0.000 4.290) 4.290 3.434 ( 0.000 -0.000 1.082) 1.082 3.434 ( 0.000 -0.000 1.082) 1.082 3.640 ( -0.000 0.000 -10.457) 10.457======================= Grid point 57 (39/84) =======================q-point: ( 0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.137 ( -5.015 5.015 4.832) 8.581 1.203 ( -10.125 10.125 4.952) 15.151 2.502 ( 2.134 -2.134 -7.111) 7.725 3.374 ( 4.014 -4.014 3.944) 6.912 3.425 ( 1.749 -1.749 0.932) 2.644 3.654 ( -5.274 5.274 -5.024) 8.993======================= Grid point 58 (40/84) =======================q-point: ( 0.46 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.340 ( -8.077 8.077 3.191) 11.861 1.553 ( -14.601 14.601 3.789) 20.993 2.314 ( 3.601 -3.601 -11.852) 12.900 3.373 ( 2.033 -2.033 6.853) 7.432 3.374 ( 3.454 -3.454 0.680) 4.932 3.704 ( -3.760 3.760 -4.833) 7.186======================= Grid point 59 (41/84) =======================q-point: ( 0.54 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.575 ( -9.231 9.231 1.823) 13.181 1.935 ( -13.161 13.161 2.766) 18.817 2.092 ( 2.782 -2.782 -10.509) 11.221 3.280 ( 5.020 -5.020 0.375) 7.109 3.419 ( 1.192 -1.192 7.255) 7.449 3.713 ( -2.434 2.434 -6.044) 6.955======================= Grid point 60 (42/84) =======================q-point: (-0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.801 ( -8.637 8.637 0.728) 12.236 1.863 ( 5.614 -5.614 -5.637) 9.737 2.288 ( -11.641 11.641 0.827) 16.484 3.152 ( 6.154 -6.154 0.130) 8.704 3.489 ( 0.549 -0.549 8.398) 8.434 3.682 ( -2.176 2.176 -8.027) 8.597======================= Grid point 61 (43/84) =======================q-point: (-0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.683 ( 6.843 -6.843 0.000) 9.677 1.982 ( -6.108 6.108 0.000) 8.637 2.494 ( -5.258 5.258 0.000) 7.436 3.006 ( 6.120 -6.120 0.000) 8.655 3.543 ( 1.530 -1.530 0.000) 2.163 3.691 ( -5.281 5.281 0.000) 7.469======================= Grid point 70 (44/84) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.129 ( 0.000 -0.000 3.809) 3.809 1.129 ( 0.000 -0.000 3.809) 3.809 2.408 ( -0.000 0.000 -12.617) 12.617 3.455 ( 0.000 -0.000 0.743) 0.743 3.455 ( 0.000 -0.000 0.743) 0.743 3.572 ( 0.000 -0.000 2.508) 2.508======================= Grid point 71 (45/84) =======================q-point: ( 0.46 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.222 ( -4.664 4.664 2.413) 7.023 1.290 ( -10.031 10.031 2.492) 14.404 2.237 ( 1.828 -1.828 -11.781) 12.062 3.442 ( 1.777 -1.777 0.499) 2.562 3.458 ( 0.420 -0.420 2.138) 2.218 3.623 ( -1.186 1.186 1.223) 2.076======================= Grid point 72 (46/84) =======================q-point: ( 0.54 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.390 ( -7.770 7.770 1.083) 11.042 1.613 ( -14.815 14.815 1.308) 20.993 2.070 ( 3.028 -3.028 -6.613) 7.879 3.384 ( 3.513 -3.513 0.224) 4.973 3.488 ( -0.571 0.571 2.599) 2.721 3.639 ( -0.093 0.093 -1.195) 1.203======================= Grid point 73 (47/84) =======================q-point: (-0.38 -0.62 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.596 ( -9.055 9.055 0.000) 12.806 1.945 ( 4.320 -4.320 0.000) 6.110 1.976 ( -14.997 14.997 0.000) 21.209 3.285 ( 5.066 -5.066 0.000) 7.165 3.541 ( -1.889 1.889 0.000) 2.671 3.608 ( 1.191 -1.191 0.000) 1.684======================= Grid point 85 (48/84) =======================q-point: ( 0.46 0.46 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.187 ( 0.000 -0.000 1.254) 1.254 1.187 ( 0.000 -0.000 1.254) 1.254 2.142 ( -0.000 0.000 -7.233) 7.233 3.467 ( 0.000 -0.000 0.263) 0.263 3.467 ( 0.000 -0.000 0.263) 0.263 3.641 ( 0.000 -0.000 2.010) 2.010======================= Grid point 86 (49/84) =======================q-point: (-0.46 -0.54 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.250 ( -4.567 4.567 0.000) 6.459 1.319 ( -10.032 10.032 0.000) 14.187 2.081 ( 1.478 -1.478 0.000) 2.090 3.448 ( 1.796 -1.796 0.000) 2.540 3.478 ( -0.768 0.768 0.000) 1.086 3.648 ( 0.459 -0.459 0.000) 0.649======================= Grid point 202 (50/84) =======================q-point: ( 0.23 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.685 ( 0.000 7.292 10.431) 12.727 0.981 ( 0.000 25.059 7.170) 26.065 1.650 ( 0.000 3.894 28.390) 28.655 3.216 ( -0.000 -9.936 -0.298) 9.940 3.388 ( 0.000 0.649 1.047) 1.232 4.459 ( -0.000 1.541 -12.791) 12.883======================= Grid point 203 (51/84) =======================q-point: ( 0.31 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.965 ( -11.506 7.923 8.561) 16.385 1.361 ( -2.492 23.210 6.513) 24.235 2.009 ( -1.691 4.261 22.625) 23.084 3.091 ( 0.122 -9.408 -1.159) 9.480 3.373 ( 6.020 0.834 1.187) 6.192 4.336 ( -2.925 -0.147 -12.528) 12.866======================= Grid point 204 (52/84) =======================q-point: ( 0.38 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.303 ( -14.469 7.910 6.601) 17.762 1.717 ( -3.470 18.056 6.596) 19.533 2.301 ( -2.739 4.287 13.551) 14.475 2.980 ( -0.004 -7.387 -0.252) 7.391 3.302 ( 9.403 0.356 1.087) 9.472 4.232 ( -4.534 -1.475 -10.961) 11.953======================= Grid point 205 (53/84) =======================q-point: ( 0.46 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.628 ( -13.582 7.754 4.892) 16.387 1.990 ( -2.550 8.804 5.451) 10.665 2.471 ( -3.184 4.935 0.567) 5.901 2.932 ( -0.262 -5.146 4.719) 6.988 3.195 ( 10.585 -0.273 1.145) 10.650 4.153 ( -5.047 -1.698 -8.883) 10.357======================= Grid point 206 (54/84) =======================q-point: ( 0.54 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.901 ( -9.836 6.868 3.096) 12.389 2.061 ( 0.604 -2.637 -2.001) 3.365 2.541 ( -4.070 4.509 -4.423) 7.514 2.949 ( 1.032 -3.382 5.627) 6.646 3.100 ( 9.153 0.441 3.698) 9.882 4.107 ( -5.529 -0.754 -6.871) 8.852======================= Grid point 216 (55/84) =======================q-point: ( 0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.912 ( 0.000 6.619 8.820) 11.027 1.144 ( 0.000 22.211 6.670) 23.191 2.229 ( 0.000 0.801 20.049) 20.065 3.220 ( -0.000 -11.779 0.468) 11.788 3.415 ( 0.000 0.715 1.226) 1.419 4.112 ( -0.000 5.332 -15.876) 16.748======================= Grid point 217 (56/84) =======================q-point: ( 0.38 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.150 ( -8.765 8.020 7.075) 13.828 1.500 ( -3.708 22.072 5.457) 23.037 2.411 ( -0.024 -0.805 9.751) 9.784 3.101 ( 0.518 -9.522 2.728) 9.919 3.401 ( 6.124 0.806 1.153) 6.284 4.020 ( -4.529 3.232 -13.330) 14.445======================= Grid point 218 (57/84) =======================q-point: ( 0.46 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.441 ( -11.536 8.586 5.153) 15.275 1.851 ( -5.638 16.958 5.007) 18.558 2.421 ( 0.585 -1.948 -3.722) 4.241 3.072 ( -0.038 -5.994 7.631) 9.703 3.328 ( 9.164 0.152 1.262) 9.252 3.972 ( -6.170 1.263 -10.489) 12.235======================= Grid point 219 (58/84) =======================q-point: ( 0.54 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.725 ( -10.829 8.544 3.407) 14.208 2.063 ( -1.219 0.807 -0.297) 1.492 2.360 ( -3.488 6.338 -6.673) 9.842 3.088 ( 1.455 -5.802 5.562) 8.168 3.248 ( 8.420 0.277 4.396) 9.503 3.944 ( -6.071 0.830 -8.616) 10.572======================= Grid point 220 (59/84) =======================q-point: (-0.38 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.909 ( 3.470 -6.736 -9.248) 11.956 1.960 ( -6.709 6.645 1.215) 9.521 2.462 ( -6.480 2.153 -1.794) 7.061 3.026 ( 5.961 -2.007 1.459) 6.456 3.258 ( 3.879 -0.603 8.907) 9.734 3.933 ( -6.308 1.611 -8.007) 10.320======================= Grid point 221 (60/84) =======================q-point: (-0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.640 ( 5.754 -8.164 -10.667) 14.613 2.063 ( -0.359 -0.127 -0.192) 0.427 2.475 ( -4.962 -5.944 -1.689) 7.925 2.961 ( 7.819 2.801 0.252) 8.309 3.338 ( 1.306 -0.632 10.423) 10.523 3.948 ( -7.994 2.884 -7.781) 11.523======================= Grid point 222 (61/84) =======================q-point: (-0.23 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.354 ( 7.337 -8.929 -7.543) 13.801 1.945 ( 4.216 -13.295 -1.068) 13.988 2.424 ( 3.273 -3.350 -0.943) 4.777 2.927 ( 4.875 5.207 -0.108) 7.134 3.425 ( 1.115 -1.144 7.240) 7.414 4.016 ( -10.684 3.379 -5.111) 12.316======================= Grid point 223 (62/84) =======================q-point: (-0.15 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.104 ( 8.630 -9.205 0.000) 12.617 1.677 ( 5.405 -20.636 0.000) 21.332 2.269 ( 15.289 -3.343 -0.000) 15.651 2.978 ( 0.100 8.009 -0.000) 8.010 3.439 ( 1.328 -1.249 -0.000) 1.823 4.156 ( -12.380 2.032 0.000) 12.545======================= Grid point 230 (63/84) =======================q-point: ( 0.38 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.090 ( 0.000 6.516 6.438) 9.160 1.285 ( 0.000 20.105 5.285) 20.788 2.510 ( -0.000 -2.832 2.249) 3.617 3.256 ( -0.000 -9.457 3.496) 10.082 3.443 ( 0.000 0.786 1.116) 1.365 3.782 ( -0.000 6.509 -10.873) 12.672======================= Grid point 231 (64/84) =======================q-point: ( 0.46 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.290 ( -7.060 8.237 4.871) 11.892 1.613 ( -4.793 20.867 4.127) 21.805 2.412 ( 1.466 -5.027 -8.209) 9.737 3.233 ( -0.019 -6.133 7.170) 9.435 3.427 ( 5.991 0.805 1.200) 6.163 3.765 ( -4.968 3.157 -7.926) 9.873======================= Grid point 232 (65/84) =======================q-point: ( 0.54 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.540 ( -9.659 8.978 3.210) 13.572 1.949 ( -6.850 14.812 3.223) 16.634 2.215 ( 1.576 -2.961 -11.480) 11.960 3.234 ( 1.475 -5.981 4.267) 7.494 3.383 ( 6.296 0.470 4.191) 7.578 3.768 ( -5.316 1.469 -6.945) 8.869======================= Grid point 233 (66/84) =======================q-point: ( 0.62 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.785 ( -9.189 8.734 1.737) 12.796 1.932 ( 3.739 -6.736 -8.484) 11.460 2.289 ( -8.607 10.489 0.008) 13.569 3.151 ( 5.272 -5.017 0.927) 7.336 3.403 ( 2.864 -0.435 7.674) 8.203 3.756 ( -4.576 1.324 -7.610) 8.978======================= Grid point 234 (67/84) =======================q-point: (-0.31 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.703 ( 5.377 -7.953 -5.822) 11.228 1.983 ( -5.995 6.644 0.520) 8.964 2.442 ( -7.174 -0.903 -0.286) 7.236 3.045 ( 7.344 -1.125 0.343) 7.438 3.473 ( 1.014 -0.855 8.624) 8.726 3.739 ( -5.525 2.654 -8.034) 10.105======================= Grid point 235 (68/84) =======================q-point: (-0.23 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.498 ( 6.683 -8.838 0.000) 11.081 2.060 ( -0.080 -1.656 0.000) 1.658 2.456 ( -4.693 -5.989 0.000) 7.609 2.964 ( 8.328 2.631 -0.000) 8.734 3.505 ( 1.363 -1.644 0.000) 2.136 3.814 ( -9.106 4.501 0.000) 10.157======================= Grid point 244 (69/84) =======================q-point: ( 0.46 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.211 ( 0.000 6.587 3.854) 7.631 1.386 ( 0.000 19.050 3.341) 19.340 2.358 ( -0.000 -4.107 -12.090) 12.768 3.370 ( -0.000 -5.110 4.611) 6.883 3.465 ( 0.000 0.847 0.769) 1.143 3.635 ( 0.000 2.985 -2.140) 3.673======================= Grid point 245 (70/84) =======================q-point: ( 0.54 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.376 ( -6.151 8.415 2.454) 10.708 1.688 ( -5.588 20.338 2.248) 21.211 2.157 ( 1.572 -4.782 -10.875) 11.983 3.354 ( 1.233 -4.923 2.499) 5.657 3.468 ( 2.464 0.842 2.315) 3.484 3.649 ( -2.443 0.628 -2.399) 3.481======================= Grid point 246 (71/84) =======================q-point: ( 0.62 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.590 ( -8.785 9.141 1.086) 12.725 1.958 ( 1.759 -3.825 -4.128) 5.896 2.028 ( -7.816 15.170 -0.887) 17.088 3.276 ( 4.038 -5.415 0.467) 6.771 3.501 ( 0.429 0.480 4.732) 4.776 3.637 ( -1.603 -0.186 -4.406) 4.692======================= Grid point 247 (72/84) =======================q-point: (-0.31 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.806 ( -8.684 8.791 -0.000) 12.356 1.813 ( 4.239 -6.964 0.000) 8.153 2.295 ( -9.221 9.457 -0.000) 13.209 3.160 ( 5.817 -4.596 -0.000) 7.414 3.574 ( 1.076 -1.679 0.000) 1.994 3.589 ( -3.332 2.283 0.000) 4.040======================= Grid point 258 (73/84) =======================q-point: ( 0.54 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.270 ( 0.000 6.659 1.276) 6.780 1.439 ( -0.000 18.673 1.139) 18.707 2.105 ( -0.000 -3.104 -6.863) 7.532 3.430 ( 0.000 -3.152 0.864) 3.268 3.478 ( -0.000 0.882 0.273) 0.923 3.636 ( -0.000 -0.478 0.893) 1.013======================= Grid point 259 (74/84) =======================q-point: (-0.38 -0.54 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.405 ( -5.870 8.481 -0.000) 10.314 1.715 ( -5.900 20.297 -0.000) 21.137 2.013 ( 1.460 -4.366 0.000) 4.604 3.376 ( 2.442 -4.419 0.000) 5.049 3.501 ( -1.333 1.229 0.000) 1.813 3.627 ( 0.431 -1.262 0.000) 1.334======================= Grid point 403 (75/84) =======================q-point: ( 0.46 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.282 ( 0.000 9.264 6.521) 11.329 1.784 ( 0.000 19.872 4.006) 20.272 2.429 ( -0.000 -3.143 -2.365) 3.934 3.071 ( 0.000 -6.192 7.583) 9.789 3.469 ( 0.000 1.380 1.216) 1.839 3.867 ( -0.000 0.484 -11.226) 11.236======================= Grid point 404 (76/84) =======================q-point: ( 0.54 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.500 ( -6.345 9.226 5.119) 12.312 2.017 ( -1.513 8.973 1.867) 9.290 2.330 ( -0.106 1.360 -8.891) 8.995 3.105 ( 0.279 -4.751 7.784) 9.124 3.450 ( 7.344 1.077 1.193) 7.518 3.788 ( -6.231 -0.974 -8.130) 10.290======================= Grid point 405 (77/84) =======================q-point: ( 0.62 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.748 ( -9.083 8.631 3.503) 13.010 1.976 ( 1.563 -6.984 -7.273) 10.204 2.345 ( -3.119 6.452 -4.151) 8.282 3.117 ( 2.024 -2.827 4.512) 5.697 3.393 ( 7.172 0.436 3.738) 8.099 3.777 ( -7.002 -0.419 -6.561) 9.605======================= Grid point 417 (78/84) =======================q-point: ( 0.54 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.405 ( 0.000 9.418 3.979) 10.224 1.864 ( -0.000 18.694 2.724) 18.891 2.239 ( -0.000 -4.946 -11.479) 12.499 3.247 ( 0.000 -5.283 5.938) 7.948 3.493 ( 0.000 1.493 0.841) 1.713 3.672 ( -0.000 0.029 -5.138) 5.138======================= Grid point 418 (79/84) =======================q-point: ( 0.62 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.590 ( -5.635 9.432 2.596) 11.290 1.983 ( 0.732 -5.003 -6.062) 7.894 2.155 ( -2.592 12.554 -2.860) 13.134 3.229 ( 1.532 -5.135 2.746) 6.021 3.491 ( 4.020 0.934 2.349) 4.749 3.649 ( -4.245 -0.537 -4.057) 5.896======================= Grid point 419 (80/84) =======================q-point: (-0.31 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.796 ( 0.248 -4.193 -3.571) 5.513 1.805 ( -5.731 4.886 -0.642) 7.558 2.295 ( -4.444 3.556 -0.743) 5.740 3.175 ( 3.554 -1.669 0.945) 4.038 3.505 ( 1.836 -0.205 5.413) 5.719 3.637 ( -3.475 0.271 -5.674) 6.659======================= Grid point 420 (81/84) =======================q-point: (-0.23 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.625 ( 4.124 -8.996 0.000) 9.896 1.993 ( -6.142 6.314 -0.000) 8.809 2.311 ( -5.308 -7.851 0.000) 9.477 3.138 ( 5.537 3.062 -0.000) 6.327 3.532 ( 0.950 -1.790 0.000) 2.026 3.643 ( -5.030 2.129 0.000) 5.462======================= Grid point 431 (82/84) =======================q-point: ( 0.62 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.467 ( 0.000 9.528 1.330) 9.620 1.910 ( -0.000 17.991 1.263) 18.035 2.004 ( -0.000 -4.380 -6.586) 7.909 3.326 ( 0.000 -5.457 1.195) 5.586 3.507 ( -0.000 1.558 0.299) 1.587 3.615 ( -0.000 -1.330 -0.525) 1.430======================= Grid point 432 (83/84) =======================q-point: (-0.31 -0.54 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.621 ( -5.400 9.506 -0.000) 10.933 1.879 ( 1.430 -7.032 0.000) 7.176 2.139 ( -3.479 13.702 -0.000) 14.137 3.255 ( 2.192 -4.987 0.000) 5.447 3.535 ( -1.225 1.708 -0.000) 2.102 3.591 ( 0.387 -1.768 0.000) 1.810======================= Grid point 605 (84/84) =======================q-point: ( 0.69 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.56e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.689 ( 0.000 9.091 1.387) 9.196 1.830 ( -0.000 -8.191 -5.173) 9.688 2.244 ( -0.000 5.996 -1.033) 6.084 3.215 ( 0.000 -2.486 1.328) 2.819 3.548 ( 0.000 1.875 0.340) 1.906 3.577 ( -0.000 -1.810 -1.040) 2.088=================== 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 3/13182 10.0 210.828 210.828 210.828 -0.000 0.000 0.000 3/13182 20.0 78.977 78.977 78.977 -0.000 -0.000 0.000 3/13182 30.0 42.097 42.097 42.097 -0.000 -0.000 0.000 3/13182 40.0 27.362 27.362 27.362 -0.000 -0.000 0.000 3/13182 50.0 20.177 20.177 20.177 -0.000 -0.000 0.000 3/13182 60.0 16.034 16.034 16.034 -0.000 -0.000 0.000 3/13182 70.0 13.350 13.350 13.350 -0.000 -0.000 0.000 3/13182 80.0 11.465 11.465 11.465 -0.000 -0.000 0.000 3/13182 90.0 10.064 10.064 10.064 -0.000 -0.000 0.000 3/13182 100.0 8.980 8.980 8.980 -0.000 -0.000 0.000 3/13182 110.0 8.113 8.113 8.113 -0.000 -0.000 0.000 3/13182 120.0 7.404 7.404 7.404 -0.000 -0.000 0.000 3/13182 130.0 6.812 6.812 6.812 -0.000 -0.000 0.000 3/13182 140.0 6.309 6.309 6.309 -0.000 -0.000 0.000 3/13182 150.0 5.877 5.877 5.877 -0.000 -0.000 0.000 3/13182 160.0 5.502 5.502 5.502 -0.000 -0.000 0.000 3/13182 170.0 5.172 5.172 5.172 -0.000 -0.000 0.000 3/13182 180.0 4.880 4.880 4.880 -0.000 -0.000 0.000 3/13182 190.0 4.620 4.620 4.620 -0.000 -0.000 0.000 3/13182 200.0 4.386 4.386 4.386 -0.000 -0.000 0.000 3/13182 210.0 4.176 4.176 4.176 -0.000 -0.000 0.000 3/13182 220.0 3.984 3.984 3.984 -0.000 -0.000 0.000 3/13182 230.0 3.810 3.810 3.810 -0.000 -0.000 0.000 3/13182 240.0 3.650 3.650 3.650 -0.000 -0.000 0.000 3/13182 250.0 3.504 3.504 3.504 -0.000 -0.000 0.000 3/13182 260.0 3.369 3.369 3.369 -0.000 -0.000 0.000 3/13182 270.0 3.243 3.243 3.243 -0.000 -0.000 0.000 3/13182 280.0 3.127 3.127 3.127 -0.000 -0.000 0.000 3/13182 290.0 3.019 3.019 3.019 -0.000 -0.000 0.000 3/13182 300.0 2.919 2.919 2.919 -0.000 -0.000 0.000 3/13182 310.0 2.824 2.824 2.824 -0.000 -0.000 0.000 3/13182 320.0 2.736 2.736 2.736 -0.000 -0.000 0.000 3/13182 330.0 2.653 2.653 2.653 -0.000 -0.000 0.000 3/13182 340.0 2.575 2.575 2.575 -0.000 -0.000 0.000 3/13182 350.0 2.502 2.502 2.502 -0.000 -0.000 0.000 3/13182 360.0 2.432 2.432 2.432 -0.000 -0.000 0.000 3/13182 370.0 2.367 2.367 2.367 -0.000 -0.000 0.000 3/13182 380.0 2.304 2.304 2.304 -0.000 -0.000 0.000 3/13182 390.0 2.245 2.245 2.245 -0.000 -0.000 0.000 3/13182 400.0 2.189 2.189 2.189 -0.000 -0.000 0.000 3/13182 410.0 2.136 2.136 2.136 -0.000 -0.000 0.000 3/13182 420.0 2.085 2.085 2.085 -0.000 -0.000 0.000 3/13182 430.0 2.037 2.037 2.037 -0.000 -0.000 0.000 3/13182 440.0 1.991 1.991 1.991 -0.000 -0.000 0.000 3/13182 450.0 1.946 1.946 1.946 -0.000 -0.000 0.000 3/13182 460.0 1.904 1.904 1.904 -0.000 -0.000 0.000 3/13182 470.0 1.864 1.864 1.864 -0.000 -0.000 0.000 3/13182 480.0 1.825 1.825 1.825 -0.000 -0.000 0.000 3/13182 490.0 1.788 1.788 1.788 -0.000 -0.000 0.000 3/13182 500.0 1.752 1.752 1.752 -0.000 -0.000 0.000 3/13182 510.0 1.718 1.718 1.718 -0.000 -0.000 0.000 3/13182 520.0 1.685 1.685 1.685 -0.000 -0.000 0.000 3/13182 530.0 1.653 1.653 1.653 -0.000 -0.000 0.000 3/13182 540.0 1.623 1.623 1.623 -0.000 -0.000 0.000 3/13182 550.0 1.593 1.593 1.593 -0.000 -0.000 0.000 3/13182 560.0 1.565 1.565 1.565 -0.000 -0.000 0.000 3/13182 570.0 1.537 1.537 1.537 -0.000 -0.000 0.000 3/13182 580.0 1.511 1.511 1.511 -0.000 -0.000 0.000 3/13182 590.0 1.486 1.486 1.486 -0.000 -0.000 0.000 3/13182 600.0 1.461 1.461 1.461 -0.000 -0.000 0.000 3/13182 610.0 1.437 1.437 1.437 -0.000 -0.000 0.000 3/13182 620.0 1.414 1.414 1.414 -0.000 -0.000 0.000 3/13182 630.0 1.391 1.391 1.391 -0.000 -0.000 0.000 3/13182 640.0 1.370 1.370 1.370 -0.000 -0.000 0.000 3/13182 650.0 1.349 1.349 1.349 -0.000 -0.000 0.000 3/13182 660.0 1.328 1.328 1.328 -0.000 -0.000 0.000 3/13182 670.0 1.309 1.309 1.309 -0.000 -0.000 0.000 3/13182 680.0 1.289 1.289 1.289 -0.000 -0.000 0.000 3/13182 690.0 1.271 1.271 1.271 -0.000 -0.000 0.000 3/13182 700.0 1.253 1.253 1.253 -0.000 -0.000 0.000 3/13182 710.0 1.235 1.235 1.235 -0.000 -0.000 0.000 3/13182 720.0 1.218 1.218 1.218 -0.000 -0.000 0.000 3/13182 730.0 1.201 1.201 1.201 -0.000 -0.000 0.000 3/13182 740.0 1.185 1.185 1.185 -0.000 -0.000 0.000 3/13182 750.0 1.169 1.169 1.169 -0.000 -0.000 0.000 3/13182 760.0 1.154 1.154 1.154 -0.000 -0.000 0.000 3/13182 770.0 1.139 1.139 1.139 -0.000 -0.000 0.000 3/13182 780.0 1.124 1.124 1.124 -0.000 -0.000 0.000 3/13182 790.0 1.110 1.110 1.110 -0.000 -0.000 0.000 3/13182 800.0 1.096 1.096 1.096 -0.000 -0.000 0.000 3/13182 810.0 1.083 1.083 1.083 -0.000 -0.000 0.000 3/13182 820.0 1.070 1.070 1.070 -0.000 -0.000 0.000 3/13182 830.0 1.057 1.057 1.057 -0.000 -0.000 0.000 3/13182 840.0 1.044 1.044 1.044 -0.000 -0.000 0.000 3/13182 850.0 1.032 1.032 1.032 -0.000 -0.000 0.000 3/13182 860.0 1.020 1.020 1.020 -0.000 -0.000 0.000 3/13182 870.0 1.008 1.008 1.008 -0.000 -0.000 0.000 3/13182 880.0 0.997 0.997 0.997 -0.000 -0.000 0.000 3/13182 890.0 0.986 0.986 0.986 -0.000 -0.000 0.000 3/13182 900.0 0.975 0.975 0.975 -0.000 -0.000 0.000 3/13182 910.0 0.964 0.964 0.964 -0.000 -0.000 0.000 3/13182 920.0 0.954 0.954 0.954 -0.000 -0.000 0.000 3/13182 930.0 0.943 0.943 0.943 -0.000 -0.000 0.000 3/13182 940.0 0.933 0.933 0.933 -0.000 -0.000 0.000 3/13182 950.0 0.924 0.924 0.924 -0.000 -0.000 0.000 3/13182 960.0 0.914 0.914 0.914 -0.000 -0.000 0.000 3/13182 970.0 0.905 0.905 0.905 -0.000 -0.000 0.000 3/13182 980.0 0.895 0.895 0.895 -0.000 -0.000 0.000 3/13182 990.0 0.886 0.886 0.886 -0.000 -0.000 0.000 3/13182 1000.0 0.878 0.878 0.878 -0.000 -0.000 0.000 3/13182Thermal conductivity related properties were written into "kappa-m131313.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:22:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|