# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/9cf5b5e8-b7d7-41ad-ba3c-17ba90b4c8e1/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 NaBr / Fm-3m (225) / materials id 22916](https://mdr.nims.go.jp/datasets/9e5ba6d0-4ad4-4611-b942-1903fa9f719a) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 05:13:34]-------------------------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 2.962103335000000 2.962103335000000 b 2.962103335000000 0.000000000000000 2.962103335000000 c 2.962103335000000 2.962103335000000 0.000000000000000Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 *2 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904-------------------------------- unit cell ---------------------------------Lattice vectors: a 5.924206670000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.924206670000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.924206670000000Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 1 3 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 1 4 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 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 11.848413340000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.848413340000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.848413340000000Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 4 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 6 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 1 7 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 1 8 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 1 9 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 1 10 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 1 11 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 1 12 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 1 13 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 1 14 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 1 15 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 1 16 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 1 17 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 1 18 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 1 19 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 1 20 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 1 21 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 1 22 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 1 23 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 1 24 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 1 25 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 1 26 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 1 27 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 1 28 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 1 29 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 1 30 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 1 31 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 1 32 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 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 ---------------------------- 2.9356726 0.0000000 0.0000000 0.0000000 2.9356726 0.0000000 0.0000000 0.0000000 2.9356726-------------------------- Born effective charges -------------------------- 1 Na 1.1222817 0.0000000 0.0000000 0.0000000 1.1222817 0.0000000 0.0000000 0.0000000 1.1222817 2 Br -1.1222817 0.0000000 0.0000000 0.0000000 -1.1222817 0.0000000 0.0000000 0.0000000 -1.1222817----------------------------------------------------------------------------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): 0.007--------------------------------- 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 05:13:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:13:37]-------------------------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 2.962103335000000 2.962103335000000 b 2.962103335000000 0.000000000000000 2.962103335000000 c 2.962103335000000 2.962103335000000 0.000000000000000Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 2 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904-------------------------------- supercell ---------------------------------Lattice vectors: a 11.848413340000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.848413340000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.848413340000000Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 4 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 6 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 1 7 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 1 8 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 1 9 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 1 10 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 1 11 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 1 12 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 1 13 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 1 14 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 1 15 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 1 16 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 1 17 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 1 18 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 1 19 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 1 20 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 1 21 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 1 22 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 1 23 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 1 24 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 1 25 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 1 26 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 1 27 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 1 28 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 1 29 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 1 30 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 1 31 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 1 32 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 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 ---------------------------- 2.9356726 0.0000000 0.0000000 0.0000000 2.9356726 0.0000000 0.0000000 0.0000000 2.9356726-------------------------- Born effective charges -------------------------- 1 Na 1.1222817 0.0000000 0.0000000 0.0000000 1.1222817 0.0000000 0.0000000 0.0000000 1.1222817 2 Br -1.1222817 0.0000000 0.0000000 0.0000000 -1.1222817 0.0000000 0.0000000 0.0000000 -1.1222817----------------------------------------------------------------------------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: -0.00000009 (yyy) -0.00000009 (yyy) -0.00000009 (yyy)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 2026-01-08 05:13:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:13:38]-------------------------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 2.962103335000000 2.962103335000000 b 2.962103335000000 0.000000000000000 2.962103335000000 c 2.962103335000000 2.962103335000000 0.000000000000000Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 2 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904-------------------------------- supercell ---------------------------------Lattice vectors: a 11.848413340000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.848413340000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.848413340000000Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 4 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 6 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 1 7 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 1 8 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 1 9 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 1 10 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 1 11 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 1 12 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 1 13 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 1 14 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 1 15 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 1 16 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 1 17 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 1 18 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 1 19 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 1 20 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 1 21 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 1 22 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 1 23 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 1 24 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 1 25 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 1 26 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 1 27 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 1 28 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 1 29 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 1 30 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 1 31 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 1 32 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 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 ---------------------------- 2.9356726 0.0000000 0.0000000 0.0000000 2.9356726 0.0000000 0.0000000 0.0000000 2.9356726-------------------------- Born effective charges -------------------------- 1 Na 1.1222817 0.0000000 0.0000000 0.0000000 1.1222817 0.0000000 0.0000000 0.0000000 1.1222817 2 Br -1.1222817 0.0000000 0.0000000 0.0000000 -1.1222817 0.0000000 0.0000000 0.0000000 -1.1222817----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000009 (yyy) -0.00000009 (yyy) -0.00000009 (yyy)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 ... [ 15 15 15 ]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: 1.11, Number of G-points: 307, Lambda: 0.20Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/120) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 4.151 ( 0.000 0.000 0.000) 0.000 4.151 ( 0.000 0.000 0.000) 0.000 4.151 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/120) =======================q-point: ( 0.07 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.417 ( -12.217 12.217 12.217) 21.161 0.417 ( -12.217 12.217 12.217) 21.161 0.635 ( -18.641 18.641 18.641) 32.287 4.129 ( 1.254 -1.254 -1.254) 2.172 4.129 ( 1.254 -1.254 -1.254) 2.172 6.112 ( 1.491 -1.491 -1.491) 2.583======================= Grid point 2 (3/120) =======================q-point: ( 0.13 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.821 ( -11.661 11.661 11.661) 20.198 0.821 ( -11.661 11.661 11.661) 20.198 1.252 ( -17.785 17.785 17.785) 30.805 4.072 ( 1.983 -1.983 -1.983) 3.435 4.072 ( 1.983 -1.983 -1.983) 3.435 6.045 ( 2.291 -2.291 -2.291) 3.969======================= Grid point 3 (4/120) =======================q-point: ( 0.20 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.200 ( -10.728 10.728 10.728) 18.581 1.200 ( -10.728 10.728 10.728) 18.581 1.828 ( -16.170 16.170 16.170) 28.007 4.003 ( 2.010 -2.010 -2.010) 3.482 4.003 ( 2.010 -2.010 -2.010) 3.482 5.969 ( 2.097 -2.097 -2.097) 3.632======================= Grid point 4 (5/120) =======================q-point: ( 0.27 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.540 ( -9.353 9.353 9.353) 16.199 1.540 ( -9.353 9.353 9.353) 16.199 2.333 ( -13.614 13.614 13.614) 23.581 3.942 ( 1.568 -1.568 -1.568) 2.716 3.942 ( 1.568 -1.568 -1.568) 2.716 5.913 ( 1.139 -1.139 -1.139) 1.972======================= Grid point 5 (6/120) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.825 ( -7.427 7.427 7.427) 12.865 1.825 ( -7.427 7.427 7.427) 12.865 2.736 ( -10.152 10.152 10.152) 17.583 3.898 ( 1.031 -1.031 -1.031) 1.786 3.898 ( 1.031 -1.031 -1.031) 1.786 5.893 ( 0.042 -0.042 -0.042) 0.073======================= Grid point 6 (7/120) =======================q-point: ( 0.40 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.034 ( -4.862 4.862 4.862) 8.421 2.034 ( -4.862 4.862 4.862) 8.421 3.012 ( -6.150 6.150 6.150) 10.651 3.871 ( 0.591 -0.591 -0.591) 1.023 3.871 ( 0.591 -0.591 -0.591) 1.023 5.904 ( -0.521 0.521 0.521) 0.902======================= Grid point 7 (8/120) =======================q-point: ( 0.47 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.147 ( -1.706 1.706 1.706) 2.955 2.147 ( -1.706 1.706 1.706) 2.955 3.151 ( -2.040 2.040 2.040) 3.533 3.858 ( 0.199 -0.199 -0.199) 0.345 3.858 ( 0.199 -0.199 -0.199) 0.345 5.919 ( -0.297 0.297 0.297) 0.515======================= Grid point 16 (9/120) =======================q-point: ( 0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.373 ( 0.000 -0.000 16.160) 16.160 0.373 ( 0.000 -0.000 16.160) 16.160 0.843 ( 0.000 -0.000 36.689) 36.689 4.160 ( 0.000 -0.000 0.802) 0.802 4.160 ( 0.000 -0.000 0.802) 0.802 6.049 ( -0.000 0.000 -7.896) 7.896======================= Grid point 17 (10/120) =======================q-point: ( 0.13 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.660 ( -8.843 8.843 12.591) 17.747 0.715 ( -12.091 12.091 12.635) 21.261 1.304 ( -5.178 5.178 32.991) 33.793 4.109 ( 4.272 -4.272 0.605) 6.072 4.149 ( 1.954 -1.954 1.251) 3.034 5.971 ( -1.987 1.987 -10.517) 10.886======================= Grid point 18 (11/120) =======================q-point: ( 0.20 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.009 ( -10.801 10.801 9.455) 17.965 1.131 ( -12.029 12.029 11.910) 20.766 1.795 ( -8.014 8.014 27.035) 29.315 4.012 ( 3.986 -3.986 -0.607) 5.670 4.106 ( 3.211 -3.211 1.849) 4.903 5.898 ( -2.153 2.153 -10.506) 10.939======================= Grid point 19 (12/120) =======================q-point: ( 0.27 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.349 ( -10.879 10.879 7.197) 16.985 1.512 ( -9.605 9.605 12.138) 18.217 2.257 ( -9.143 9.143 20.198) 23.983 3.926 ( 2.527 -2.527 -1.180) 3.763 4.052 ( 3.665 -3.665 2.369) 5.700 5.840 ( -2.620 2.620 -9.142) 9.864======================= Grid point 20 (13/120) =======================q-point: ( 0.33 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.655 ( -9.886 9.886 5.406) 14.989 1.829 ( -6.540 6.540 11.546) 14.794 2.647 ( -8.648 8.648 12.963) 17.822 3.875 ( 1.145 -1.145 -0.656) 1.747 3.997 ( 3.553 -3.553 2.485) 5.605 5.814 ( -3.396 3.396 -7.485) 8.893======================= Grid point 21 (14/120) =======================q-point: ( 0.40 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.908 ( -7.832 7.832 3.847) 11.725 2.058 ( -3.269 3.269 9.341) 10.422 2.930 ( -6.911 6.911 5.962) 11.448 3.859 ( 0.426 -0.426 0.858) 1.049 3.948 ( 3.125 -3.125 2.055) 4.873 5.820 ( -3.933 3.933 -6.390) 8.472======================= Grid point 22 (15/120) =======================q-point: ( 0.47 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.086 ( -4.675 4.675 2.335) 7.012 2.179 ( -0.053 0.053 5.245) 5.246 3.092 ( -4.333 4.333 0.407) 6.141 3.871 ( 0.418 -0.418 2.791) 2.853 3.903 ( 2.445 -2.445 1.212) 3.665 5.838 ( -3.829 3.829 -6.239) 8.261======================= Grid point 23 (16/120) =======================q-point: (-0.47 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.165 ( -0.647 0.647 0.818) 1.227 2.177 ( 2.765 -2.765 -0.168) 3.914 3.135 ( -0.865 0.865 -3.088) 3.321 3.867 ( 1.494 -1.494 0.198) 2.123 3.900 ( 0.723 -0.723 4.514) 4.629 5.846 ( -3.226 3.226 -6.695) 8.102======================= Grid point 24 (17/120) =======================q-point: (-0.40 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.056 ( 4.949 -4.949 -5.497) 8.900 2.132 ( 3.661 -3.661 -0.562) 5.208 3.058 ( 3.548 -3.548 -5.460) 7.415 3.842 ( 0.344 -0.344 -0.795) 0.931 3.939 ( 1.029 -1.029 6.068) 6.240 5.835 ( -2.748 2.748 -6.984) 7.993======================= Grid point 25 (18/120) =======================q-point: (-0.33 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.839 ( 6.567 -6.567 -9.615) 13.367 1.991 ( 7.614 -7.614 -1.641) 10.893 2.851 ( 8.405 -8.405 -7.409) 14.007 3.835 ( -0.924 0.924 -1.548) 2.026 3.989 ( 1.337 -1.337 7.517) 7.751 5.820 ( -2.950 2.950 -6.522) 7.742======================= Grid point 26 (19/120) =======================q-point: (-0.27 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.552 ( 7.855 -7.855 -12.176) 16.481 1.759 ( 10.862 -10.862 -2.378) 15.544 2.518 ( 13.064 -13.064 -8.487) 20.331 3.852 ( -2.280 2.280 -1.783) 3.684 4.047 ( 1.548 -1.548 8.469) 8.747 5.829 ( -3.813 3.813 -5.296) 7.558======================= Grid point 27 (20/120) =======================q-point: (-0.20 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.218 ( 9.062 -9.062 -13.054) 18.293 1.456 ( 13.313 -13.313 -2.692) 19.019 2.082 ( 17.094 -17.094 -7.962) 25.452 3.899 ( -3.502 3.502 -1.411) 5.149 4.108 ( 1.510 -1.510 8.201) 8.474 5.875 ( -4.732 4.732 -3.693) 7.643======================= Grid point 28 (21/120) =======================q-point: (-0.13 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.860 ( 10.435 -10.435 -11.050) 18.435 1.107 ( 15.039 -15.039 -2.234) 21.385 1.583 ( 20.339 -20.339 -5.373) 29.261 3.974 ( -4.103 4.103 -0.687) 5.843 4.157 ( 1.228 -1.228 5.713) 5.971 5.953 ( -4.929 4.929 -1.988) 7.249======================= Grid point 29 (22/120) =======================q-point: (-0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.532 ( 11.721 -11.721 0.000) 16.576 0.740 ( 16.090 -16.090 0.000) 22.755 1.063 ( 22.621 -22.621 0.000) 31.991 4.060 ( -3.644 3.644 0.000) 5.153 4.170 ( 0.817 -0.817 0.000) 1.155 6.044 ( -3.949 3.949 0.000) 5.585======================= Grid point 32 (23/120) =======================q-point: ( 0.13 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.719 ( 0.000 -0.000 14.456) 14.456 0.719 ( 0.000 -0.000 14.456) 14.456 1.634 ( 0.000 -0.000 33.132) 33.132 4.186 ( 0.000 -0.000 1.404) 1.404 4.186 ( 0.000 -0.000 1.404) 1.404 5.790 ( -0.000 0.000 -14.837) 14.837======================= Grid point 33 (24/120) =======================q-point: ( 0.20 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.943 ( -5.742 5.742 12.106) 14.578 0.998 ( -9.862 9.862 12.126) 18.481 2.015 ( -2.137 2.137 29.373) 29.528 4.135 ( 5.184 -5.184 1.527) 7.489 4.183 ( 1.714 -1.714 1.717) 2.971 5.661 ( -4.183 4.183 -16.571) 17.595======================= Grid point 34 (25/120) =======================q-point: ( 0.27 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.224 ( -8.220 8.220 9.313) 14.895 1.383 ( -12.235 12.235 10.497) 20.238 2.374 ( -3.120 3.120 23.209) 23.625 4.023 ( 5.521 -5.521 1.277) 7.912 4.152 ( 2.855 -2.855 2.096) 4.548 5.597 ( -6.052 6.052 -15.643) 17.831======================= Grid point 35 (26/120) =======================q-point: ( 0.33 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.511 ( -8.914 8.914 7.026) 14.432 1.760 ( -10.566 10.566 10.060) 18.013 2.664 ( -3.558 3.558 14.623) 15.464 3.936 ( 3.546 -3.546 1.894) 5.360 4.105 ( 3.442 -3.442 2.269) 5.370 5.577 ( -6.760 6.760 -13.588) 16.614======================= Grid point 36 (27/120) =======================q-point: ( 0.40 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.776 ( -8.307 8.307 5.197) 12.845 2.066 ( -6.372 6.372 9.625) 13.185 2.859 ( -4.154 4.154 4.848) 7.617 3.910 ( 1.712 -1.712 3.907) 4.596 4.049 ( 3.644 -3.644 2.042) 5.543 5.590 ( -7.005 7.005 -11.951) 15.523======================= Grid point 37 (28/120) =======================q-point: ( 0.47 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.993 ( -6.408 6.408 3.603) 9.753 2.244 ( -0.857 0.857 6.980) 7.085 2.974 ( -4.969 4.969 -2.010) 7.310 3.938 ( 1.055 -1.055 5.958) 6.142 3.988 ( 3.537 -3.537 1.450) 5.208 5.616 ( -6.786 6.786 -11.376) 14.884======================= Grid point 38 (29/120) =======================q-point: ( 0.53 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.136 ( -3.280 3.280 2.085) 5.085 2.258 ( 3.587 -3.587 1.250) 5.225 3.043 ( -3.861 3.861 -3.806) 6.656 3.925 ( 3.075 -3.075 0.688) 4.403 3.988 ( 1.153 -1.153 7.288) 7.468 5.634 ( -6.161 6.161 -11.572) 14.486======================= Grid point 39 (30/120) =======================q-point: (-0.40 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.128 ( 6.063 -6.063 -4.263) 9.576 2.182 ( 0.678 -0.678 0.704) 1.189 3.045 ( 0.062 -0.062 -4.098) 4.099 3.868 ( 2.249 -2.249 -0.076) 3.182 4.049 ( 1.321 -1.321 8.482) 8.685 5.633 ( -5.514 5.514 -11.643) 14.013======================= Grid point 40 (31/120) =======================q-point: (-0.33 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.905 ( 7.623 -7.623 -7.406) 13.079 2.122 ( 4.816 -4.816 -0.332) 6.819 2.937 ( 5.196 -5.196 -4.713) 8.730 3.825 ( 1.109 -1.109 -0.702) 1.718 4.118 ( 1.520 -1.520 9.326) 9.571 5.627 ( -5.303 5.303 -10.659) 13.033======================= Grid point 41 (32/120) =======================q-point: (-0.27 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.629 ( 8.957 -8.957 -8.044) 15.005 1.962 ( 8.605 -8.605 -0.879) 12.201 2.709 ( 10.226 -10.226 -4.718) 15.212 3.806 ( -0.358 0.358 -0.963) 1.088 4.184 ( 1.764 -1.764 8.669) 9.021 5.642 ( -5.614 5.614 -8.109) 11.349======================= Grid point 42 (33/120) =======================q-point: (-0.20 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.331 ( 10.251 -10.251 -6.006) 15.692 1.722 ( 11.729 -11.729 -0.852) 16.609 2.381 ( 14.617 -14.617 -3.223) 20.921 3.823 ( -2.049 2.049 -0.681) 2.977 4.227 ( 1.768 -1.768 5.556) 6.092 5.703 ( -5.994 5.994 -4.180) 9.452======================= Grid point 43 (34/120) =======================q-point: (-0.13 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.049 ( 11.186 -11.186 0.000) 15.820 1.425 ( 13.955 -13.955 0.000) 19.736 1.991 ( 18.126 -18.126 0.000) 25.634 3.882 ( -3.503 3.503 0.000) 4.954 4.223 ( 1.504 -1.504 0.000) 2.126 5.815 ( -5.868 5.868 0.000) 8.298======================= Grid point 48 (35/120) =======================q-point: ( 0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.018 ( 0.000 -0.000 11.960) 11.960 1.018 ( 0.000 -0.000 11.960) 11.960 2.314 ( 0.000 -0.000 26.842) 26.842 4.221 ( 0.000 -0.000 1.681) 1.681 4.221 ( 0.000 -0.000 1.681) 1.681 5.398 ( -0.000 0.000 -19.411) 19.411======================= Grid point 49 (36/120) =======================q-point: ( 0.27 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.193 ( -4.223 4.223 9.985) 11.635 1.250 ( -8.744 8.744 10.103) 15.968 2.595 ( -0.335 0.335 21.446) 21.451 4.171 ( 5.340 -5.340 1.586) 7.717 4.223 ( 1.489 -1.489 1.790) 2.763 5.252 ( -6.148 6.148 -18.941) 20.841======================= Grid point 50 (37/120) =======================q-point: ( 0.33 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.418 ( -6.657 6.657 7.741) 12.188 1.600 ( -12.200 12.200 8.690) 19.318 2.793 ( 0.363 -0.363 12.961) 12.971 4.064 ( 5.240 -5.240 2.554) 7.838 4.197 ( 2.588 -2.588 1.872) 4.111 5.227 ( -8.690 8.690 -16.365) 20.466======================= Grid point 51 (38/120) =======================q-point: ( 0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.657 ( -7.625 7.625 5.823) 12.255 1.966 ( -11.307 11.307 8.228) 17.983 2.865 ( 0.711 -0.711 2.525) 2.718 4.018 ( 2.881 -2.881 5.524) 6.865 4.150 ( 3.334 -3.334 1.730) 5.023 5.256 ( -8.944 8.944 -14.316) 19.103======================= Grid point 52 (39/120) =======================q-point: ( 0.47 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.883 ( -7.198 7.198 4.222) 11.020 2.260 ( -5.923 5.923 7.505) 11.247 2.848 ( -1.787 1.787 -5.293) 5.865 4.047 ( 1.584 -1.584 7.848) 8.162 4.087 ( 3.771 -3.771 1.326) 5.495 5.297 ( -8.495 8.495 -13.613) 18.156======================= Grid point 53 (40/120) =======================q-point: ( 0.53 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.066 ( -5.338 5.338 2.771) 8.041 2.350 ( 2.745 -2.745 1.681) 4.230 2.879 ( -6.179 6.179 -4.834) 9.986 4.013 ( 3.848 -3.848 0.791) 5.499 4.110 ( 1.371 -1.371 8.933) 9.141 5.327 ( -7.845 7.845 -13.802) 17.708======================= Grid point 54 (41/120) =======================q-point: (-0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.177 ( -2.235 2.235 1.439) 3.473 2.222 ( 6.273 -6.273 -4.074) 9.762 2.966 ( -3.904 3.904 -2.353) 6.002 3.935 ( 3.502 -3.502 0.276) 4.961 4.184 ( 1.406 -1.406 9.740) 9.941 5.342 ( -7.297 7.297 -13.670) 17.128======================= Grid point 55 (42/120) =======================q-point: (-0.33 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.007 ( 7.709 -7.709 -5.357) 12.147 2.195 ( 1.567 -1.567 0.408) 2.253 2.973 ( 1.269 -1.269 -2.195) 2.835 3.865 ( 2.744 -2.744 -0.127) 3.882 4.260 ( 1.587 -1.587 9.387) 9.651 5.358 ( -7.082 7.082 -11.581) 15.311======================= Grid point 56 (43/120) =======================q-point: (-0.27 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.766 ( 8.951 -8.951 -3.785) 13.213 2.117 ( 5.446 -5.446 -0.108) 7.703 2.862 ( 6.421 -6.421 -1.797) 9.257 3.813 ( 1.544 -1.544 -0.280) 2.202 4.311 ( 1.901 -1.901 5.941) 6.521 5.413 ( -7.034 7.034 -6.465) 11.864======================= Grid point 57 (44/120) =======================q-point: (-0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.529 ( 9.995 -9.995 0.000) 14.135 1.952 ( 8.963 -8.963 0.000) 12.676 2.654 ( 10.919 -10.919 0.000) 15.442 3.794 ( -0.147 0.147 0.000) 0.208 4.301 ( 1.934 -1.934 0.000) 2.735 5.532 ( -6.709 6.709 0.000) 9.489======================= Grid point 64 (45/120) =======================q-point: ( 0.27 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.255 ( 0.000 -0.000 9.072) 9.072 1.255 ( 0.000 -0.000 9.072) 9.072 2.811 ( 0.000 -0.000 16.302) 16.302 4.259 ( 0.000 -0.000 1.620) 1.620 4.259 ( 0.000 -0.000 1.620) 1.620 4.955 ( -0.000 0.000 -18.737) 18.737======================= Grid point 65 (46/120) =======================q-point: ( 0.33 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.388 ( -3.490 3.490 7.356) 8.858 1.448 ( -8.389 8.389 7.508) 14.040 2.936 ( 1.330 -1.330 7.755) 7.979 4.209 ( 4.825 -4.825 2.038) 7.121 4.261 ( 1.348 -1.348 1.532) 2.446 4.859 ( -7.370 7.370 -14.761) 18.070======================= Grid point 66 (47/120) =======================q-point: ( 0.40 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.569 ( -5.855 5.855 5.600) 9.996 1.770 ( -12.541 12.541 6.410) 18.858 2.918 ( 2.930 -2.930 -1.968) 4.586 4.153 ( 3.337 -3.337 5.406) 7.176 4.234 ( 2.471 -2.471 1.370) 3.753 4.899 ( -8.756 8.756 -12.169) 17.361======================= Grid point 67 (48/120) =======================q-point: ( 0.47 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.769 ( -6.929 6.929 4.076) 10.613 2.127 ( -12.231 12.231 6.003) 18.309 2.788 ( 2.712 -2.712 -8.170) 9.025 4.176 ( 1.692 -1.692 8.043) 8.391 4.182 ( 3.343 -3.343 1.059) 4.844 4.957 ( -8.254 8.254 -11.967) 16.717======================= Grid point 68 (49/120) =======================q-point: ( 0.53 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.962 ( -6.547 6.547 2.730) 9.653 2.389 ( -3.006 3.006 3.317) 5.392 2.677 ( -4.193 4.193 -7.958) 9.924 4.109 ( 3.896 -3.896 0.665) 5.549 4.243 ( 1.182 -1.182 9.219) 9.370 4.996 ( -7.656 7.656 -12.815) 16.777======================= Grid point 69 (50/120) =======================q-point: (-0.40 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.115 ( -4.688 4.688 1.502) 6.797 2.311 ( 5.573 -5.573 -4.042) 8.857 2.814 ( -8.076 8.076 -0.859) 11.453 4.025 ( 4.033 -4.033 0.308) 5.712 4.325 ( 1.203 -1.203 9.726) 9.874 5.020 ( -7.551 7.551 -12.822) 16.686======================= Grid point 70 (51/120) =======================q-point: (-0.33 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.125 ( 6.927 -6.927 -3.056) 10.262 2.199 ( -1.679 1.679 0.513) 2.429 2.938 ( -3.202 3.202 -0.439) 4.550 3.939 ( 3.712 -3.712 0.061) 5.250 4.392 ( 1.667 -1.667 7.069) 7.452 5.068 ( -8.038 8.038 -8.642) 14.280======================= Grid point 71 (52/120) =======================q-point: (-0.27 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.938 ( 8.087 -8.087 0.000) 11.437 2.200 ( 1.879 -1.879 0.000) 2.658 2.948 ( 1.927 -1.927 0.000) 2.725 3.863 ( 2.915 -2.915 0.000) 4.123 4.391 ( 2.017 -2.017 0.000) 2.852 5.201 ( -8.034 8.034 0.000) 11.361======================= Grid point 80 (53/120) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.426 ( 0.000 -0.000 6.172) 6.172 1.426 ( 0.000 -0.000 6.172) 6.172 2.998 ( -0.000 0.000 -0.415) 0.415 4.292 ( 0.000 -0.000 1.299) 1.299 4.292 ( 0.000 -0.000 1.299) 1.299 4.626 ( -0.000 0.000 -9.019) 9.019======================= Grid point 81 (54/120) =======================q-point: ( 0.40 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.524 ( -3.181 3.181 4.714) 6.516 1.587 ( -8.424 8.424 4.849) 12.863 2.923 ( 2.091 -2.091 -7.897) 8.433 4.272 ( 2.356 -2.356 3.330) 4.710 4.291 ( 1.304 -1.304 1.079) 2.136 4.629 ( -5.426 5.426 -5.607) 9.504======================= Grid point 82 (55/120) =======================q-point: ( 0.47 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.669 ( -5.526 5.526 3.329) 8.494 1.886 ( -13.092 13.092 3.904) 18.922 2.755 ( 3.089 -3.089 -10.403) 11.283 4.258 ( 2.472 -2.472 0.795) 3.585 4.290 ( 0.898 -0.898 6.087) 6.218 4.689 ( -5.567 5.567 -6.697) 10.335======================= Grid point 83 (56/120) =======================q-point: ( 0.53 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.839 ( -6.631 6.631 2.081) 9.606 2.233 ( -13.282 13.282 3.404) 19.090 2.573 ( 2.852 -2.852 -9.073) 9.929 4.199 ( 3.402 -3.402 0.472) 4.834 4.359 ( 0.145 -0.145 7.934) 7.936 4.721 ( -5.256 5.256 -9.124) 11.769======================= Grid point 84 (57/120) =======================q-point: ( 0.60 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.004 ( -6.259 6.259 0.942) 8.901 2.382 ( 4.105 -4.105 -2.412) 6.287 2.582 ( -11.676 11.676 -0.662) 16.526 4.119 ( 3.973 -3.973 0.190) 5.622 4.450 ( 0.619 -0.619 8.589) 8.633 4.734 ( -6.163 6.163 -9.858) 13.159======================= Grid point 85 (58/120) =======================q-point: (-0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.132 ( -4.471 4.471 0.000) 6.323 2.251 ( 5.759 -5.759 0.000) 8.145 2.811 ( -8.034 8.034 0.000) 11.361 4.028 ( 4.094 -4.094 0.000) 5.789 4.477 ( 1.747 -1.747 0.000) 2.471 4.831 ( -7.963 7.963 0.000) 11.261======================= Grid point 96 (59/120) =======================q-point: ( 0.40 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.534 ( 0.000 -0.000 3.510) 3.510 1.534 ( 0.000 -0.000 3.510) 3.510 2.833 ( -0.000 0.000 -11.564) 11.564 4.316 ( 0.000 -0.000 0.824) 0.824 4.316 ( 0.000 -0.000 0.824) 0.824 4.548 ( 0.000 -0.000 0.554) 0.554======================= Grid point 97 (60/120) =======================q-point: ( 0.47 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.602 ( -3.084 3.084 2.270) 4.916 1.668 ( -8.573 8.573 2.348) 12.349 2.687 ( 1.489 -1.489 -10.288) 10.501 4.309 ( 1.315 -1.315 0.548) 1.939 4.334 ( -0.817 0.817 1.797) 2.137 4.576 ( -1.279 1.279 -0.091) 1.811======================= Grid point 98 (61/120) =======================q-point: ( 0.53 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.719 ( -5.430 5.430 1.098) 7.757 1.945 ( -13.527 13.527 1.315) 19.175 2.552 ( 2.370 -2.370 -5.614) 6.538 4.270 ( 2.506 -2.506 0.256) 3.554 4.400 ( -2.580 2.580 3.128) 4.806 4.584 ( -0.633 0.633 -2.704) 2.849======================= Grid point 99 (62/120) =======================q-point: (-0.40 -0.60 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.862 ( -6.554 6.554 0.000) 9.269 2.275 ( -14.453 14.453 0.000) 20.440 2.456 ( 3.399 -3.399 0.000) 4.806 4.204 ( 3.433 -3.433 0.000) 4.855 4.523 ( -5.455 5.455 0.000) 7.715 4.545 ( 1.195 -1.195 0.000) 1.689======================= Grid point 113 (63/120) =======================q-point: ( 0.47 0.47 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.586 ( 0.000 -0.000 1.129) 1.129 1.586 ( 0.000 -0.000 1.129) 1.129 2.607 ( -0.000 0.000 -6.271) 6.271 4.329 ( 0.000 -0.000 0.281) 0.281 4.329 ( 0.000 -0.000 0.281) 0.281 4.580 ( 0.000 -0.000 1.187) 1.187======================= Grid point 114 (64/120) =======================q-point: (-0.47 -0.53 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.628 ( -3.067 3.067 0.000) 4.337 1.694 ( -8.645 8.645 0.000) 12.226 2.558 ( 1.125 -1.125 0.000) 1.590 4.315 ( 1.327 -1.327 0.000) 1.876 4.353 ( -1.984 1.984 0.000) 2.806 4.582 ( 0.429 -0.429 0.000) 0.606======================= Grid point 262 (65/120) =======================q-point: ( 0.20 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.821 ( 0.000 8.283 13.104) 15.502 1.013 ( 0.000 20.422 10.795) 23.100 1.708 ( 0.000 7.109 30.167) 30.993 4.035 ( -0.000 -9.455 0.652) 9.478 4.196 ( 0.000 0.858 1.431) 1.668 5.850 ( -0.000 2.433 -12.597) 12.830======================= Grid point 263 (66/120) =======================q-point: ( 0.27 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.107 ( -7.611 9.104 10.987) 16.172 1.372 ( -2.997 18.675 9.916) 21.356 2.121 ( -2.953 7.831 24.700) 26.080 3.939 ( -0.208 -8.277 0.378) 8.288 4.192 ( 5.469 1.231 1.747) 5.871 5.751 ( -3.514 1.747 -12.464) 13.067======================= Grid point 264 (67/120) =======================q-point: ( 0.33 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.421 ( -9.566 9.218 8.670) 15.864 1.709 ( -3.874 14.090 9.728) 17.555 2.493 ( -4.716 7.760 17.494) 19.710 3.871 ( -0.682 -5.536 0.691) 5.621 4.149 ( 8.029 1.231 1.981) 8.361 5.691 ( -6.392 1.336 -11.109) 12.886======================= Grid point 265 (68/120) =======================q-point: ( 0.40 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.715 ( -8.888 8.967 6.573) 14.234 1.983 ( -3.209 8.123 9.187) 12.676 2.785 ( -5.346 6.979 9.285) 12.786 3.847 ( -0.916 -2.979 1.857) 3.628 4.089 ( 8.442 0.874 1.964) 8.711 5.674 ( -8.384 1.264 -9.631) 12.832======================= Grid point 266 (69/120) =======================q-point: ( 0.47 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.961 ( -6.408 8.034 4.521) 11.227 2.161 ( -1.481 2.094 7.243) 7.684 2.976 ( -5.147 5.279 1.879) 7.608 3.862 ( -0.676 -1.540 3.401) 3.794 4.026 ( 7.732 0.552 1.799) 7.958 5.685 ( -9.365 1.052 -8.871) 12.942======================= Grid point 267 (70/120) =======================q-point: ( 0.53 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.128 ( -2.459 5.091 1.962) 5.985 2.224 ( 0.950 -1.804 3.733) 4.254 3.066 ( -4.466 2.079 -2.655) 5.597 3.894 ( 0.288 -0.780 3.732) 3.823 3.974 ( 6.299 0.433 2.384) 6.749 5.700 ( -9.400 0.423 -8.977) 13.005======================= Grid point 278 (71/120) =======================q-point: ( 0.27 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.100 ( 0.000 6.896 11.455) 13.370 1.248 ( 0.000 17.535 9.930) 20.152 2.340 ( 0.000 2.418 25.094) 25.211 4.065 ( -0.000 -10.670 1.720) 10.808 4.232 ( 0.000 0.916 1.714) 1.943 5.505 ( -0.000 6.730 -17.439) 18.692======================= Grid point 279 (72/120) =======================q-point: ( 0.33 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.339 ( -5.098 8.458 9.402) 13.636 1.579 ( -4.354 17.423 8.585) 19.905 2.616 ( -0.939 1.887 18.100) 18.222 3.970 ( 0.259 -8.928 2.212) 9.202 4.233 ( 5.150 1.248 1.816) 5.601 5.422 ( -5.178 6.596 -16.105) 18.158======================= Grid point 280 (73/120) =======================q-point: ( 0.40 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.600 ( -6.710 9.151 7.175) 13.426 1.910 ( -6.125 13.126 8.281) 16.684 2.800 ( -1.337 1.669 8.586) 8.848 3.922 ( -0.143 -5.398 3.931) 6.679 4.193 ( 7.640 1.050 1.845) 7.929 5.400 ( -8.707 5.550 -14.141) 17.510======================= Grid point 281 (74/120) =======================q-point: ( 0.47 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.847 ( -6.331 8.908 5.183) 12.096 2.175 ( -4.724 5.839 7.865) 10.875 2.887 ( -2.374 3.077 -0.695) 3.948 3.935 ( -0.429 -3.201 5.832) 6.667 4.132 ( 8.178 0.625 1.922) 8.424 5.415 ( -10.402 4.527 -12.893) 17.173======================= Grid point 282 (75/120) =======================q-point: ( 0.53 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.049 ( -4.325 7.183 3.299) 9.010 2.300 ( -0.322 -1.731 4.571) 4.899 2.933 ( -4.708 4.368 -4.850) 8.048 3.970 ( 0.588 -2.702 5.088) 5.791 4.078 ( 6.988 0.534 3.571) 7.866 5.437 ( -10.791 3.554 -12.672) 17.019======================= Grid point 283 (76/120) =======================q-point: (-0.40 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.158 ( -0.892 0.572 0.708) 1.275 2.264 ( 3.819 -2.098 -0.580) 4.396 2.977 ( -5.384 1.342 -4.117) 6.909 3.951 ( 4.386 -1.103 1.112) 4.658 4.091 ( 2.901 -0.609 7.941) 8.476 5.448 ( -10.529 2.592 -12.853) 16.816======================= Grid point 284 (77/120) =======================q-point: (-0.33 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.045 ( 4.750 -8.452 -4.782) 10.810 2.223 ( 4.345 0.692 -0.669) 4.450 2.972 ( -2.375 -2.986 -3.273) 5.027 3.896 ( 4.984 0.110 -0.049) 4.985 4.155 ( 1.775 -1.201 9.321) 9.564 5.447 ( -10.346 1.744 -12.332) 16.191======================= Grid point 285 (78/120) =======================q-point: (-0.27 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.812 ( 7.191 -9.341 -6.019) 13.236 2.124 ( 6.304 -5.635 -1.452) 8.579 2.884 ( 3.977 -5.208 -2.819) 7.133 3.848 ( 4.026 1.229 -0.468) 4.235 4.224 ( 1.715 -1.597 8.806) 9.112 5.453 ( -10.781 1.027 -10.003) 14.743======================= Grid point 286 (79/120) =======================q-point: (-0.20 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.551 ( 9.066 -9.894 -4.458) 14.141 1.928 ( 7.506 -12.135 -1.368) 14.334 2.703 ( 12.028 -6.103 -1.868) 13.617 3.830 ( 2.428 3.302 -0.409) 4.119 4.268 ( 1.850 -1.806 5.572) 6.143 5.497 ( -11.748 0.212 -5.453) 12.953======================= Grid point 287 (80/120) =======================q-point: (-0.13 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.299 ( 10.593 -10.064 -0.000) 14.611 1.664 ( 8.505 -16.901 0.000) 18.920 2.440 ( 19.375 -6.965 -0.000) 20.589 3.862 ( 1.110 6.173 -0.000) 6.272 4.261 ( 1.805 -1.608 -0.000) 2.418 5.601 ( -12.555 -0.826 0.000) 12.582======================= Grid point 294 (81/120) =======================q-point: ( 0.33 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.330 ( 0.000 6.336 8.876) 10.905 1.453 ( 0.000 15.539 8.187) 17.564 2.798 ( 0.000 -0.937 14.630) 14.660 4.108 ( -0.000 -9.909 2.167) 10.143 4.270 ( 0.000 0.982 1.653) 1.923 5.102 ( -0.000 9.601 -17.395) 19.869======================= Grid point 295 (82/120) =======================q-point: ( 0.40 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.525 ( -3.533 8.149 7.065) 11.349 1.756 ( -5.566 16.374 7.037) 18.671 2.887 ( 0.721 -2.542 5.050) 5.700 4.043 ( 0.167 -7.082 4.531) 8.409 4.271 ( 4.953 1.276 1.589) 5.356 5.063 ( -6.249 8.701 -14.849) 18.310======================= Grid point 296 (83/120) =======================q-point: ( 0.47 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.741 ( -5.046 8.911 5.248) 11.507 2.080 ( -7.982 12.642 6.719) 16.392 2.850 ( 1.051 -2.080 -3.877) 4.524 4.047 ( -0.274 -4.359 6.793) 8.076 4.232 ( 7.225 1.052 1.804) 7.520 5.084 ( -9.410 6.789 -13.372) 17.705======================= Grid point 297 (84/120) =======================q-point: ( 0.53 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.947 ( -4.949 8.401 3.643) 10.408 2.328 ( -4.837 3.397 5.359) 7.978 2.774 ( -2.004 2.624 -8.056) 8.706 4.075 ( 1.138 -3.616 5.046) 6.311 4.193 ( 6.270 0.716 4.486) 7.742 5.116 ( -10.357 5.341 -13.240) 17.638======================= Grid point 298 (85/120) =======================q-point: ( 0.60 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.110 ( -3.221 5.991 2.174) 7.141 2.335 ( 2.999 -5.147 -1.860) 6.240 2.821 ( -7.657 5.430 -3.599) 10.054 4.037 ( 4.891 -2.184 1.236) 5.497 4.224 ( 2.505 -0.672 8.700) 9.078 5.136 ( -10.441 4.420 -13.520) 17.645======================= Grid point 299 (86/120) =======================q-point: (-0.33 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.141 ( 3.518 -6.928 -2.635) 8.205 2.228 ( 1.989 2.580 -1.157) 3.457 2.913 ( -6.217 0.384 -1.469) 6.400 3.965 ( 5.751 -1.087 0.299) 5.860 4.295 ( 1.541 -1.412 9.356) 9.586 5.153 ( -10.636 3.878 -12.375) 16.772======================= Grid point 300 (87/120) =======================q-point: (-0.27 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.945 ( 6.805 -8.957 -3.004) 11.643 2.210 ( 3.268 -1.517 -0.363) 3.621 2.925 ( -1.488 -3.400 -0.979) 3.838 3.895 ( 5.497 -0.186 -0.046) 5.500 4.351 ( 1.663 -1.948 6.339) 6.837 5.200 ( -11.282 3.267 -7.545) 13.961======================= Grid point 301 (88/120) =======================q-point: (-0.20 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.736 ( 8.248 -9.682 0.000) 12.719 2.106 ( 5.503 -7.425 0.000) 9.242 2.852 ( 5.103 -4.937 -0.000) 7.101 3.842 ( 4.271 1.089 -0.000) 4.408 4.345 ( 1.875 -2.076 0.000) 2.797 5.318 ( -11.780 1.953 0.000) 11.941======================= Grid point 310 (89/120) =======================q-point: ( 0.40 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.498 ( 0.000 6.123 6.105) 8.646 1.613 ( 0.000 14.765 5.948) 15.918 2.954 ( -0.000 -3.587 -1.206) 3.784 4.174 ( -0.000 -7.002 3.954) 8.041 4.304 ( 0.000 1.043 1.327) 1.687 4.771 ( -0.000 9.189 -11.101) 14.411======================= Grid point 311 (90/120) =======================q-point: ( 0.47 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.656 ( -2.752 8.005 4.600) 9.634 1.892 ( -6.493 16.248 4.993) 18.196 2.843 ( 1.509 -4.428 -7.771) 9.070 4.170 ( -0.191 -4.512 6.073) 7.568 4.305 ( 4.401 1.319 1.521) 4.840 4.783 ( -5.663 6.888 -9.755) 13.217======================= Grid point 312 (91/120) =======================q-point: ( 0.53 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.836 ( -4.290 8.715 3.184) 10.222 2.208 ( -9.327 12.896 4.602) 16.568 2.675 ( 1.685 -3.004 -10.067) 10.640 4.183 ( 1.928 -3.283 3.809) 5.385 4.296 ( 3.832 0.759 4.867) 6.241 4.815 ( -7.741 5.042 -10.426) 13.930======================= Grid point 313 (92/120) =======================q-point: ( 0.60 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.010 ( -4.307 8.086 1.934) 9.363 2.389 ( 0.087 -2.838 -0.689) 2.922 2.608 ( -7.681 8.015 -4.502) 11.979 4.132 ( 5.117 -2.348 0.946) 5.708 4.351 ( 1.203 -0.521 8.483) 8.584 4.834 ( -8.470 4.368 -11.543) 14.968======================= Grid point 314 (93/120) =======================q-point: (-0.33 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.147 ( -2.609 5.797 1.014) 6.438 2.257 ( 4.500 -6.449 -3.188) 8.486 2.785 ( -9.470 5.144 -0.302) 10.782 4.051 ( 5.946 -1.816 0.256) 6.222 4.424 ( 1.114 -1.533 7.595) 7.827 4.862 ( -9.710 4.797 -9.312) 14.283======================= Grid point 315 (94/120) =======================q-point: (-0.27 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.095 ( 5.807 -7.999 0.000) 9.885 2.220 ( 0.136 2.843 -0.000) 2.846 2.899 ( -6.137 -0.196 0.000) 6.140 3.968 ( 6.049 -1.096 -0.000) 6.147 4.433 ( 1.633 -2.148 0.000) 2.698 4.980 ( -11.064 4.828 0.000) 12.072======================= Grid point 326 (95/120) =======================q-point: ( 0.47 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.606 ( 0.000 6.058 3.494) 6.994 1.720 ( 0.000 14.732 3.561) 15.156 2.792 ( -0.000 -3.466 -10.863) 11.403 4.270 ( 0.000 -3.127 3.844) 4.956 4.329 ( 0.000 1.089 0.843) 1.377 4.611 ( 0.000 4.415 -3.588) 5.689======================= Grid point 327 (96/120) =======================q-point: ( 0.53 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.733 ( -2.470 7.957 2.243) 8.628 1.978 ( -7.079 16.667 2.619) 18.297 2.625 ( 1.307 -3.811 -9.352) 10.183 4.272 ( 2.526 -1.867 2.275) 3.878 4.355 ( -0.437 1.095 3.125) 3.340 4.622 ( -2.847 2.378 -4.860) 6.114======================= Grid point 328 (97/120) =======================q-point: ( 0.60 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.883 ( -4.038 8.654 1.072) 9.609 2.285 ( -10.456 14.221 2.148) 17.781 2.478 ( 1.851 -3.730 -5.766) 7.112 4.221 ( 4.968 -1.787 0.525) 5.305 4.440 ( -1.989 0.827 6.943) 7.269 4.611 ( -4.010 1.798 -7.858) 9.004======================= Grid point 329 (98/120) =======================q-point: (-0.33 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.032 ( -4.116 8.087 -0.000) 9.074 2.354 ( 3.402 -5.737 0.000) 6.670 2.575 ( -11.477 10.688 0.000) 15.683 4.141 ( 5.736 -2.034 -0.000) 6.086 4.510 ( 1.127 -1.840 0.000) 2.158 4.641 ( -8.528 4.813 0.000) 9.792======================= Grid point 342 (99/120) =======================q-point: ( 0.53 0.47 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.658 ( 0.000 6.048 1.128) 6.152 1.773 ( -0.000 14.901 1.182) 14.948 2.579 ( -0.000 -2.418 -5.899) 6.375 4.326 ( 0.000 -0.290 1.075) 1.114 4.341 ( -0.000 1.113 0.287) 1.150 4.578 ( -0.000 -0.197 -0.186) 0.271======================= Grid point 343 (100/120) =======================q-point: (-0.40 -0.53 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.758 ( -2.414 7.950 -0.000) 8.309 2.008 ( -7.295 16.999 -0.000) 18.498 2.507 ( 1.121 -3.404 0.000) 3.583 4.292 ( 4.276 -0.779 -0.000) 4.346 4.403 ( -5.033 2.438 0.000) 5.592 4.563 ( 0.414 -1.235 0.000) 1.302======================= Grid point 523 (101/120) =======================q-point: ( 0.40 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.515 ( 0.000 9.540 8.518) 12.789 1.836 ( 0.000 16.116 7.007) 17.573 2.787 ( 0.000 0.605 10.203) 10.221 3.919 ( -0.000 -5.974 4.010) 7.195 4.301 ( 0.000 1.725 1.745) 2.453 5.281 ( -0.000 5.243 -15.172) 16.052======================= Grid point 524 (102/120) =======================q-point: ( 0.47 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.731 ( -3.180 9.727 6.892) 12.338 2.081 ( -2.611 10.704 6.235) 12.659 2.859 ( -0.400 0.976 1.205) 1.601 3.928 ( -0.190 -3.175 6.105) 6.884 4.308 ( 5.653 1.851 1.627) 6.167 5.202 ( -6.549 3.189 -13.797) 15.602======================= Grid point 525 (103/120) =======================q-point: ( 0.53 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.949 ( -4.111 9.261 4.986) 11.292 2.254 ( -2.822 2.212 5.078) 6.217 2.863 ( -1.487 3.028 -5.373) 6.344 3.976 ( 0.083 -1.937 6.816) 7.087 4.262 ( 8.457 1.476 1.761) 8.764 5.181 ( -10.906 1.564 -12.824) 16.907======================= Grid point 526 (104/120) =======================q-point: ( 0.60 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.124 ( -2.161 6.317 2.507) 7.131 2.299 ( -0.698 -3.365 1.656) 3.815 2.857 ( -4.141 2.304 -6.594) 8.120 4.022 ( 1.681 -0.941 5.301) 5.640 4.209 ( 7.489 0.708 3.570) 8.326 5.183 ( -12.432 0.465 -12.598) 17.705======================= Grid point 539 (105/120) =======================q-point: ( 0.47 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.679 ( 0.000 9.329 5.980) 11.081 1.980 ( 0.000 15.400 5.693) 16.418 2.866 ( -0.000 -3.300 -3.069) 4.507 4.044 ( 0.000 -4.336 6.822) 8.083 4.337 ( 0.000 1.832 1.404) 2.308 4.953 ( -0.000 6.191 -13.207) 14.586======================= Grid point 540 (106/120) =======================q-point: ( 0.53 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.860 ( -2.322 9.613 4.517) 10.872 2.208 ( -3.723 9.438 4.971) 11.298 2.767 ( 0.327 -1.071 -8.394) 8.468 4.086 ( 0.173 -2.880 7.350) 7.896 4.342 ( 5.276 1.846 1.463) 5.778 4.905 ( -6.702 3.511 -12.152) 14.315======================= Grid point 541 (107/120) =======================q-point: ( 0.60 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.039 ( -2.910 8.858 3.009) 9.797 2.338 ( -2.311 -1.957 1.905) 3.577 2.692 ( -2.928 4.303 -8.110) 9.636 4.122 ( 2.254 -1.963 5.315) 6.098 4.316 ( 5.628 0.926 3.591) 6.740 4.898 ( -10.026 2.075 -11.947) 15.734======================= Grid point 542 (108/120) =======================q-point: (-0.33 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.167 ( -0.436 2.876 1.447) 3.249 2.276 ( 1.299 -3.143 -3.337) 4.765 2.740 ( -7.659 1.819 -2.991) 8.421 4.101 ( 5.805 -0.241 1.782) 6.077 4.336 ( 2.360 -0.791 7.345) 7.756 4.903 ( -11.047 1.559 -11.627) 16.114======================= Grid point 543 (109/120) =======================q-point: (-0.27 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.070 ( 4.348 -8.754 -1.918) 9.960 2.268 ( 1.769 2.762 -1.095) 3.457 2.805 ( -8.190 -2.475 -0.837) 8.597 4.042 ( 7.116 0.937 0.355) 7.186 4.385 ( 1.333 -1.907 6.371) 6.783 4.932 ( -11.991 1.099 -8.075) 14.498======================= Grid point 544 (110/120) =======================q-point: (-0.20 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.896 ( 5.880 -9.542 0.000) 11.208 2.216 ( 4.327 -4.619 0.000) 6.329 2.850 ( -5.042 -2.140 0.000) 5.477 3.977 ( 7.214 1.734 -0.000) 7.419 4.383 ( 1.513 -2.207 0.000) 2.675 5.031 ( -13.090 -0.535 0.000) 13.101======================= Grid point 555 (111/120) =======================q-point: ( 0.53 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.785 ( 0.000 9.265 3.466) 9.892 2.089 ( -0.000 15.514 3.915) 16.000 2.698 ( -0.000 -4.122 -10.071) 10.882 4.201 ( 0.000 -2.885 6.482) 7.096 4.363 ( 0.000 1.913 0.893) 2.111 4.706 ( -0.000 3.544 -8.570) 9.274======================= Grid point 556 (112/120) =======================q-point: ( 0.60 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.935 ( -1.948 9.562 2.229) 10.010 2.302 ( -4.170 8.534 3.459) 10.108 2.548 ( 0.110 -0.920 -9.477) 9.522 4.229 ( 2.692 -1.833 4.650) 5.677 4.384 ( 1.614 1.412 2.768) 3.501 4.668 ( -5.178 1.486 -8.825) 10.339======================= Grid point 557 (113/120) =======================q-point: ( 0.67 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.086 ( -2.558 8.858 1.140) 9.290 2.327 ( 1.599 -6.442 -1.878) 6.898 2.575 ( -7.573 7.281 -1.922) 10.679 4.193 ( 6.333 -0.639 1.237) 6.484 4.439 ( 0.097 -0.676 6.862) 6.896 4.655 ( -8.089 1.818 -9.235) 12.411======================= Grid point 558 (114/120) =======================q-point: (-0.27 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.199 ( 3.419 -7.959 0.000) 8.662 2.207 ( -1.266 6.973 -0.000) 7.087 2.712 ( -9.079 1.174 0.000) 9.155 4.119 ( 7.092 0.138 -0.000) 7.094 4.463 ( 1.047 -2.251 0.000) 2.482 4.729 ( -10.791 2.718 0.000) 11.128======================= Grid point 571 (115/120) =======================q-point: ( 0.60 0.47 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.836 ( 0.000 9.255 1.126) 9.324 2.152 ( -0.000 16.489 1.601) 16.567 2.501 ( -0.000 -4.353 -5.567) 7.066 4.314 ( 0.000 -0.776 3.085) 3.182 4.377 ( -0.000 1.956 0.305) 1.980 4.569 ( -0.000 -0.583 -3.448) 3.497======================= Grid point 572 (116/120) =======================q-point: (-0.33 -0.53 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.960 ( -1.889 9.570 -0.000) 9.755 2.367 ( -5.476 13.301 -0.000) 14.384 2.404 ( 1.118 -5.733 0.000) 5.841 4.279 ( 6.241 -0.354 -0.000) 6.251 4.459 ( -7.257 2.475 0.000) 7.668 4.527 ( 0.388 -1.893 0.000) 1.933======================= Grid point 785 (117/120) =======================q-point: ( 0.60 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.000 ( 0.000 9.492 3.443) 10.097 2.298 ( -0.000 1.159 2.832) 3.061 2.668 ( -0.000 2.469 -9.670) 9.980 4.145 ( 0.000 -1.983 7.328) 7.592 4.411 ( 0.000 2.306 0.966) 2.500 4.754 ( -0.000 0.531 -11.053) 11.066======================= Grid point 786 (118/120) =======================q-point: ( 0.67 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.143 ( -1.135 8.329 2.212) 8.692 2.277 ( -0.515 -6.347 -1.102) 6.462 2.624 ( -2.337 2.896 -6.284) 7.303 4.196 ( 2.141 -0.924 6.131) 6.560 4.416 ( 4.346 1.329 1.700) 4.853 4.681 ( -7.625 -0.341 -9.960) 12.548======================= Grid point 801 (119/120) =======================q-point: ( 0.67 0.47 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.051 ( 0.000 9.481 1.125) 9.548 2.337 ( -0.000 -4.831 0.560) 4.863 2.491 ( -0.000 7.100 -4.534) 8.424 4.293 ( 0.000 -0.933 5.276) 5.358 4.426 ( -0.000 2.360 0.330) 2.383 4.549 ( -0.000 -1.285 -6.564) 6.688======================= Grid point 802 (120/120) =======================q-point: (-0.27 0.47 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.56e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.170 ( -1.451 8.752 -0.000) 8.872 2.250 ( 1.121 -7.947 0.000) 8.026 2.555 ( -3.818 2.758 0.000) 4.710 4.278 ( 6.577 0.326 -0.000) 6.585 4.479 ( 0.359 -2.308 0.000) 2.335 4.511 ( -7.936 2.046 0.000) 8.196=================== 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 3/20250 10.0 390.414 390.414 390.414 -0.000 0.000 0.000 3/20250 20.0 128.053 128.053 128.053 -0.000 0.000 0.000 3/20250 30.0 67.265 67.265 67.265 -0.000 0.000 0.000 3/20250 40.0 41.573 41.573 41.573 -0.000 0.000 0.000 3/20250 50.0 28.959 28.959 28.959 -0.000 0.000 0.000 3/20250 60.0 22.003 22.003 22.003 -0.000 0.000 0.000 3/20250 70.0 17.731 17.731 17.731 -0.000 0.000 0.000 3/20250 80.0 14.873 14.873 14.873 -0.000 0.000 0.000 3/20250 90.0 12.834 12.834 12.834 -0.000 0.000 0.000 3/20250 100.0 11.305 11.305 11.305 -0.000 0.000 0.000 3/20250 110.0 10.115 10.115 10.115 -0.000 0.000 0.000 3/20250 120.0 9.161 9.161 9.161 -0.000 0.000 0.000 3/20250 130.0 8.378 8.378 8.378 -0.000 0.000 0.000 3/20250 140.0 7.723 7.723 7.723 -0.000 0.000 0.000 3/20250 150.0 7.166 7.166 7.166 -0.000 0.000 0.000 3/20250 160.0 6.686 6.686 6.686 -0.000 0.000 0.000 3/20250 170.0 6.269 6.269 6.269 -0.000 0.000 0.000 3/20250 180.0 5.902 5.902 5.902 -0.000 0.000 0.000 3/20250 190.0 5.576 5.576 5.576 -0.000 0.000 0.000 3/20250 200.0 5.286 5.286 5.286 -0.000 0.000 0.000 3/20250 210.0 5.025 5.025 5.025 -0.000 -0.000 0.000 3/20250 220.0 4.789 4.789 4.789 -0.000 -0.000 0.000 3/20250 230.0 4.574 4.574 4.574 -0.000 -0.000 0.000 3/20250 240.0 4.378 4.378 4.378 -0.000 -0.000 0.000 3/20250 250.0 4.199 4.199 4.199 -0.000 -0.000 0.000 3/20250 260.0 4.034 4.034 4.034 -0.000 -0.000 0.000 3/20250 270.0 3.881 3.881 3.881 -0.000 -0.000 0.000 3/20250 280.0 3.740 3.740 3.740 -0.000 -0.000 0.000 3/20250 290.0 3.609 3.609 3.609 -0.000 -0.000 0.000 3/20250 300.0 3.487 3.487 3.487 -0.000 -0.000 0.000 3/20250 310.0 3.373 3.373 3.373 -0.000 -0.000 0.000 3/20250 320.0 3.266 3.266 3.266 -0.000 -0.000 0.000 3/20250 330.0 3.166 3.166 3.166 -0.000 -0.000 0.000 3/20250 340.0 3.072 3.072 3.072 -0.000 -0.000 0.000 3/20250 350.0 2.983 2.983 2.983 -0.000 -0.000 0.000 3/20250 360.0 2.900 2.900 2.900 -0.000 -0.000 0.000 3/20250 370.0 2.821 2.821 2.821 -0.000 -0.000 0.000 3/20250 380.0 2.746 2.746 2.746 -0.000 -0.000 0.000 3/20250 390.0 2.675 2.675 2.675 -0.000 -0.000 0.000 3/20250 400.0 2.607 2.607 2.607 -0.000 -0.000 0.000 3/20250 410.0 2.543 2.543 2.543 -0.000 -0.000 0.000 3/20250 420.0 2.483 2.483 2.483 -0.000 -0.000 0.000 3/20250 430.0 2.425 2.425 2.425 -0.000 -0.000 0.000 3/20250 440.0 2.369 2.369 2.369 -0.000 -0.000 0.000 3/20250 450.0 2.316 2.316 2.316 -0.000 -0.000 0.000 3/20250 460.0 2.266 2.266 2.266 -0.000 -0.000 0.000 3/20250 470.0 2.217 2.217 2.217 -0.000 -0.000 0.000 3/20250 480.0 2.171 2.171 2.171 -0.000 -0.000 0.000 3/20250 490.0 2.127 2.127 2.127 -0.000 -0.000 0.000 3/20250 500.0 2.084 2.084 2.084 -0.000 -0.000 0.000 3/20250 510.0 2.043 2.043 2.043 -0.000 -0.000 0.000 3/20250 520.0 2.003 2.003 2.003 -0.000 -0.000 0.000 3/20250 530.0 1.966 1.966 1.966 -0.000 -0.000 0.000 3/20250 540.0 1.929 1.929 1.929 -0.000 -0.000 0.000 3/20250 550.0 1.894 1.894 1.894 -0.000 -0.000 0.000 3/20250 560.0 1.860 1.860 1.860 -0.000 -0.000 0.000 3/20250 570.0 1.827 1.827 1.827 -0.000 -0.000 0.000 3/20250 580.0 1.796 1.796 1.796 -0.000 -0.000 0.000 3/20250 590.0 1.765 1.765 1.765 -0.000 -0.000 0.000 3/20250 600.0 1.736 1.736 1.736 -0.000 -0.000 0.000 3/20250 610.0 1.707 1.707 1.707 -0.000 -0.000 0.000 3/20250 620.0 1.680 1.680 1.680 -0.000 -0.000 0.000 3/20250 630.0 1.653 1.653 1.653 -0.000 -0.000 0.000 3/20250 640.0 1.627 1.627 1.627 -0.000 -0.000 0.000 3/20250 650.0 1.602 1.602 1.602 -0.000 -0.000 0.000 3/20250 660.0 1.578 1.578 1.578 -0.000 -0.000 0.000 3/20250 670.0 1.554 1.554 1.554 -0.000 -0.000 0.000 3/20250 680.0 1.532 1.532 1.532 -0.000 -0.000 0.000 3/20250 690.0 1.509 1.509 1.509 -0.000 -0.000 0.000 3/20250 700.0 1.488 1.488 1.488 -0.000 -0.000 0.000 3/20250 710.0 1.467 1.467 1.467 -0.000 -0.000 0.000 3/20250 720.0 1.446 1.446 1.446 -0.000 -0.000 0.000 3/20250 730.0 1.427 1.427 1.427 -0.000 -0.000 0.000 3/20250 740.0 1.407 1.407 1.407 -0.000 -0.000 0.000 3/20250 750.0 1.389 1.389 1.389 -0.000 -0.000 0.000 3/20250 760.0 1.370 1.370 1.370 -0.000 -0.000 0.000 3/20250 770.0 1.352 1.352 1.352 -0.000 -0.000 0.000 3/20250 780.0 1.335 1.335 1.335 -0.000 -0.000 0.000 3/20250 790.0 1.318 1.318 1.318 -0.000 -0.000 0.000 3/20250 800.0 1.302 1.302 1.302 -0.000 -0.000 0.000 3/20250 810.0 1.286 1.286 1.286 -0.000 -0.000 0.000 3/20250 820.0 1.270 1.270 1.270 -0.000 -0.000 0.000 3/20250 830.0 1.255 1.255 1.255 -0.000 -0.000 0.000 3/20250 840.0 1.240 1.240 1.240 -0.000 -0.000 0.000 3/20250 850.0 1.225 1.225 1.225 -0.000 -0.000 0.000 3/20250 860.0 1.211 1.211 1.211 -0.000 -0.000 0.000 3/20250 870.0 1.197 1.197 1.197 -0.000 -0.000 0.000 3/20250 880.0 1.183 1.183 1.183 -0.000 -0.000 0.000 3/20250 890.0 1.170 1.170 1.170 -0.000 -0.000 0.000 3/20250 900.0 1.157 1.157 1.157 -0.000 -0.000 0.000 3/20250 910.0 1.144 1.144 1.144 -0.000 -0.000 0.000 3/20250 920.0 1.132 1.132 1.132 -0.000 -0.000 0.000 3/20250 930.0 1.120 1.120 1.120 -0.000 -0.000 0.000 3/20250 940.0 1.108 1.108 1.108 -0.000 -0.000 0.000 3/20250 950.0 1.096 1.096 1.096 -0.000 -0.000 0.000 3/20250 960.0 1.085 1.085 1.085 -0.000 -0.000 0.000 3/20250 970.0 1.074 1.074 1.074 -0.000 -0.000 0.000 3/20250 980.0 1.063 1.063 1.063 -0.000 -0.000 0.000 3/20250 990.0 1.052 1.052 1.052 -0.000 -0.000 0.000 3/20250 1000.0 1.042 1.042 1.042 -0.000 -0.000 0.000 3/20250Thermal conductivity related properties were written into "kappa-m151515.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:13:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|