# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/e327b8be-ebce-4a5e-a0c4-ee9ccf875bdd/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 BaSe / Fm-3m (225) / materials id 1253](https://mdr.nims.go.jp/datasets/942633f0-96e6-4249-ac66-a5064c775456) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 18:46:33]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)Number of symmetry operations in supercell: 1536------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.291021745000000 3.291021745000000 b 3.291021745000000 0.000000000000000 3.291021745000000 c 3.291021745000000 3.291021745000000 0.000000000000000Atomic positions (fractional): *1 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 *2 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.582043490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.582043490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.582043490000000Atomic positions (fractional): *1 Se 0.50000000000000 0.00000000000000 0.00000000000000 78.960 > 1 2 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 > 1 3 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 1 4 Se 0.00000000000000 0.50000000000000 0.00000000000000 78.960 > 1 *5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 2 6 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 2 7 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 2 8 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 2-------------------------------- super cell --------------------------------Lattice vectors: a 13.164086980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.164086980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.164086980000000Atomic positions (fractional): *1 Se 0.25000000000000 0.00000000000000 0.00000000000000 78.960 > 1 2 Se 0.75000000000000 0.00000000000000 0.00000000000000 78.960 > 1 3 Se 0.25000000000000 0.50000000000000 0.00000000000000 78.960 > 1 4 Se 0.75000000000000 0.50000000000000 0.00000000000000 78.960 > 1 5 Se 0.25000000000000 0.00000000000000 0.50000000000000 78.960 > 1 6 Se 0.75000000000000 0.00000000000000 0.50000000000000 78.960 > 1 7 Se 0.25000000000000 0.50000000000000 0.50000000000000 78.960 > 1 8 Se 0.75000000000000 0.50000000000000 0.50000000000000 78.960 > 1 9 Se 0.25000000000000 0.25000000000000 0.25000000000000 78.960 > 1 10 Se 0.75000000000000 0.25000000000000 0.25000000000000 78.960 > 1 11 Se 0.25000000000000 0.75000000000000 0.25000000000000 78.960 > 1 12 Se 0.75000000000000 0.75000000000000 0.25000000000000 78.960 > 1 13 Se 0.25000000000000 0.25000000000000 0.75000000000000 78.960 > 1 14 Se 0.75000000000000 0.25000000000000 0.75000000000000 78.960 > 1 15 Se 0.25000000000000 0.75000000000000 0.75000000000000 78.960 > 1 16 Se 0.75000000000000 0.75000000000000 0.75000000000000 78.960 > 1 17 Se 0.00000000000000 0.00000000000000 0.25000000000000 78.960 > 1 18 Se 0.50000000000000 0.00000000000000 0.25000000000000 78.960 > 1 19 Se 0.00000000000000 0.50000000000000 0.25000000000000 78.960 > 1 20 Se 0.50000000000000 0.50000000000000 0.25000000000000 78.960 > 1 21 Se 0.00000000000000 0.00000000000000 0.75000000000000 78.960 > 1 22 Se 0.50000000000000 0.00000000000000 0.75000000000000 78.960 > 1 23 Se 0.00000000000000 0.50000000000000 0.75000000000000 78.960 > 1 24 Se 0.50000000000000 0.50000000000000 0.75000000000000 78.960 > 1 25 Se 0.00000000000000 0.25000000000000 0.00000000000000 78.960 > 1 26 Se 0.50000000000000 0.25000000000000 0.00000000000000 78.960 > 1 27 Se 0.00000000000000 0.75000000000000 0.00000000000000 78.960 > 1 28 Se 0.50000000000000 0.75000000000000 0.00000000000000 78.960 > 1 29 Se 0.00000000000000 0.25000000000000 0.50000000000000 78.960 > 1 30 Se 0.50000000000000 0.25000000000000 0.50000000000000 78.960 > 1 31 Se 0.00000000000000 0.75000000000000 0.50000000000000 78.960 > 1 32 Se 0.50000000000000 0.75000000000000 0.50000000000000 78.960 > 1 *33 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 2 34 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 2 35 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 2 36 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 2 37 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 2 38 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 2 39 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 2 40 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 2 41 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 2 42 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 2 43 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 2 44 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 2 45 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 2 46 Ba 0.50000000000000 0.25000000000000 0.75000000000000 137.327 > 2 47 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 2 48 Ba 0.50000000000000 0.75000000000000 0.75000000000000 137.327 > 2 49 Ba 0.25000000000000 0.00000000000000 0.25000000000000 137.327 > 2 50 Ba 0.75000000000000 0.00000000000000 0.25000000000000 137.327 > 2 51 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 2 52 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 2 53 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 2 54 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 2 55 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 2 56 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 2 57 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 2 58 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 2 59 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 2 60 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 2 61 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 2 62 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 2 63 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 2 64 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 2----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 5.5983927 0.0000000 0.0000000 0.0000000 5.5983927 0.0000000 0.0000000 0.0000000 5.5983927-------------------------- Born effective charges -------------------------- 1 Se -2.6071119 0.0000000 0.0000000 0.0000000 -2.6071119 0.0000000 0.0000000 0.0000000 -2.6071119 2 Ba 2.6071119 0.0000000 0.0000000 0.0000000 2.6071119 0.0000000 0.0000000 0.0000000 2.6071119----------------------------------------------------------------------------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 2026-01-07 18:46:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 18:46:37]-------------------------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 3.291021745000000 3.291021745000000 b 3.291021745000000 0.000000000000000 3.291021745000000 c 3.291021745000000 3.291021745000000 0.000000000000000Atomic positions (fractional): 1 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 2 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327-------------------------------- supercell ---------------------------------Lattice vectors: a 13.164086980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.164086980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.164086980000000Atomic positions (fractional): 1 Se 0.25000000000000 0.00000000000000 0.00000000000000 78.960 > 1 2 Se 0.75000000000000 0.00000000000000 0.00000000000000 78.960 > 1 3 Se 0.25000000000000 0.50000000000000 0.00000000000000 78.960 > 1 4 Se 0.75000000000000 0.50000000000000 0.00000000000000 78.960 > 1 5 Se 0.25000000000000 0.00000000000000 0.50000000000000 78.960 > 1 6 Se 0.75000000000000 0.00000000000000 0.50000000000000 78.960 > 1 7 Se 0.25000000000000 0.50000000000000 0.50000000000000 78.960 > 1 8 Se 0.75000000000000 0.50000000000000 0.50000000000000 78.960 > 1 9 Se 0.25000000000000 0.25000000000000 0.25000000000000 78.960 > 1 10 Se 0.75000000000000 0.25000000000000 0.25000000000000 78.960 > 1 11 Se 0.25000000000000 0.75000000000000 0.25000000000000 78.960 > 1 12 Se 0.75000000000000 0.75000000000000 0.25000000000000 78.960 > 1 13 Se 0.25000000000000 0.25000000000000 0.75000000000000 78.960 > 1 14 Se 0.75000000000000 0.25000000000000 0.75000000000000 78.960 > 1 15 Se 0.25000000000000 0.75000000000000 0.75000000000000 78.960 > 1 16 Se 0.75000000000000 0.75000000000000 0.75000000000000 78.960 > 1 17 Se 0.00000000000000 0.00000000000000 0.25000000000000 78.960 > 1 18 Se 0.50000000000000 0.00000000000000 0.25000000000000 78.960 > 1 19 Se 0.00000000000000 0.50000000000000 0.25000000000000 78.960 > 1 20 Se 0.50000000000000 0.50000000000000 0.25000000000000 78.960 > 1 21 Se 0.00000000000000 0.00000000000000 0.75000000000000 78.960 > 1 22 Se 0.50000000000000 0.00000000000000 0.75000000000000 78.960 > 1 23 Se 0.00000000000000 0.50000000000000 0.75000000000000 78.960 > 1 24 Se 0.50000000000000 0.50000000000000 0.75000000000000 78.960 > 1 25 Se 0.00000000000000 0.25000000000000 0.00000000000000 78.960 > 1 26 Se 0.50000000000000 0.25000000000000 0.00000000000000 78.960 > 1 27 Se 0.00000000000000 0.75000000000000 0.00000000000000 78.960 > 1 28 Se 0.50000000000000 0.75000000000000 0.00000000000000 78.960 > 1 29 Se 0.00000000000000 0.25000000000000 0.50000000000000 78.960 > 1 30 Se 0.50000000000000 0.25000000000000 0.50000000000000 78.960 > 1 31 Se 0.00000000000000 0.75000000000000 0.50000000000000 78.960 > 1 32 Se 0.50000000000000 0.75000000000000 0.50000000000000 78.960 > 1 33 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 33 34 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 33 35 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 33 36 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 33 37 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 33 38 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 33 39 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 33 40 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 33 41 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 33 42 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 33 43 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 33 44 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 33 45 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 33 46 Ba 0.50000000000000 0.25000000000000 0.75000000000000 137.327 > 33 47 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 33 48 Ba 0.50000000000000 0.75000000000000 0.75000000000000 137.327 > 33 49 Ba 0.25000000000000 0.00000000000000 0.25000000000000 137.327 > 33 50 Ba 0.75000000000000 0.00000000000000 0.25000000000000 137.327 > 33 51 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 33 52 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 33 53 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 33 54 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 33 55 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 33 56 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 33 57 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 33 58 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 33 59 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 33 60 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 33 61 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 33 62 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 33 63 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 33 64 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 5.5983927 0.0000000 0.0000000 0.0000000 5.5983927 0.0000000 0.0000000 0.0000000 5.5983927-------------------------- Born effective charges -------------------------- 1 Se -2.6071119 0.0000000 0.0000000 0.0000000 -2.6071119 0.0000000 0.0000000 0.0000000 -2.6071119 2 Ba 2.6071119 0.0000000 0.0000000 0.0000000 2.6071119 0.0000000 0.0000000 0.0000000 2.6071119----------------------------------------------------------------------------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: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 18:46:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 18:46:38]-------------------------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 3.291021745000000 3.291021745000000 b 3.291021745000000 0.000000000000000 3.291021745000000 c 3.291021745000000 3.291021745000000 0.000000000000000Atomic positions (fractional): 1 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 2 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327-------------------------------- supercell ---------------------------------Lattice vectors: a 13.164086980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.164086980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.164086980000000Atomic positions (fractional): 1 Se 0.25000000000000 0.00000000000000 0.00000000000000 78.960 > 1 2 Se 0.75000000000000 0.00000000000000 0.00000000000000 78.960 > 1 3 Se 0.25000000000000 0.50000000000000 0.00000000000000 78.960 > 1 4 Se 0.75000000000000 0.50000000000000 0.00000000000000 78.960 > 1 5 Se 0.25000000000000 0.00000000000000 0.50000000000000 78.960 > 1 6 Se 0.75000000000000 0.00000000000000 0.50000000000000 78.960 > 1 7 Se 0.25000000000000 0.50000000000000 0.50000000000000 78.960 > 1 8 Se 0.75000000000000 0.50000000000000 0.50000000000000 78.960 > 1 9 Se 0.25000000000000 0.25000000000000 0.25000000000000 78.960 > 1 10 Se 0.75000000000000 0.25000000000000 0.25000000000000 78.960 > 1 11 Se 0.25000000000000 0.75000000000000 0.25000000000000 78.960 > 1 12 Se 0.75000000000000 0.75000000000000 0.25000000000000 78.960 > 1 13 Se 0.25000000000000 0.25000000000000 0.75000000000000 78.960 > 1 14 Se 0.75000000000000 0.25000000000000 0.75000000000000 78.960 > 1 15 Se 0.25000000000000 0.75000000000000 0.75000000000000 78.960 > 1 16 Se 0.75000000000000 0.75000000000000 0.75000000000000 78.960 > 1 17 Se 0.00000000000000 0.00000000000000 0.25000000000000 78.960 > 1 18 Se 0.50000000000000 0.00000000000000 0.25000000000000 78.960 > 1 19 Se 0.00000000000000 0.50000000000000 0.25000000000000 78.960 > 1 20 Se 0.50000000000000 0.50000000000000 0.25000000000000 78.960 > 1 21 Se 0.00000000000000 0.00000000000000 0.75000000000000 78.960 > 1 22 Se 0.50000000000000 0.00000000000000 0.75000000000000 78.960 > 1 23 Se 0.00000000000000 0.50000000000000 0.75000000000000 78.960 > 1 24 Se 0.50000000000000 0.50000000000000 0.75000000000000 78.960 > 1 25 Se 0.00000000000000 0.25000000000000 0.00000000000000 78.960 > 1 26 Se 0.50000000000000 0.25000000000000 0.00000000000000 78.960 > 1 27 Se 0.00000000000000 0.75000000000000 0.00000000000000 78.960 > 1 28 Se 0.50000000000000 0.75000000000000 0.00000000000000 78.960 > 1 29 Se 0.00000000000000 0.25000000000000 0.50000000000000 78.960 > 1 30 Se 0.50000000000000 0.25000000000000 0.50000000000000 78.960 > 1 31 Se 0.00000000000000 0.75000000000000 0.50000000000000 78.960 > 1 32 Se 0.50000000000000 0.75000000000000 0.50000000000000 78.960 > 1 33 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 33 34 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 33 35 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 33 36 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 33 37 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 33 38 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 33 39 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 33 40 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 33 41 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 33 42 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 33 43 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 33 44 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 33 45 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 33 46 Ba 0.50000000000000 0.25000000000000 0.75000000000000 137.327 > 33 47 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 33 48 Ba 0.50000000000000 0.75000000000000 0.75000000000000 137.327 > 33 49 Ba 0.25000000000000 0.00000000000000 0.25000000000000 137.327 > 33 50 Ba 0.75000000000000 0.00000000000000 0.25000000000000 137.327 > 33 51 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 33 52 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 33 53 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 33 54 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 33 55 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 33 56 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 33 57 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 33 58 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 33 59 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 33 60 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 33 61 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 33 62 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 33 63 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 33 64 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 5.5983927 0.0000000 0.0000000 0.0000000 5.5983927 0.0000000 0.0000000 0.0000000 5.5983927-------------------------- Born effective charges -------------------------- 1 Se -2.6071119 0.0000000 0.0000000 0.0000000 -2.6071119 0.0000000 0.0000000 0.0000000 -2.6071119 2 Ba 2.6071119 0.0000000 0.0000000 0.0000000 2.6071119 0.0000000 0.0000000 0.0000000 2.6071119----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 13 13 13 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.00, Number of G-points: 307, Lambda: 0.25Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/84) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.193 ( 0.000 0.000 0.000) 0.000 3.193 ( 0.000 0.000 0.000) 0.000 3.193 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/84) =======================q-point: ( 0.08 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.474 ( -13.356 13.356 13.356) 23.134 0.474 ( -13.356 13.356 13.356) 23.134 0.728 ( -20.549 20.549 20.549) 35.591 3.188 ( 0.274 -0.274 -0.274) 0.474 3.188 ( 0.274 -0.274 -0.274) 0.474 4.988 ( 1.890 -1.890 -1.890) 3.273======================= Grid point 2 (3/84) =======================q-point: ( 0.15 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.930 ( -12.571 12.571 12.571) 21.774 0.930 ( -12.571 12.571 12.571) 21.774 1.434 ( -19.644 19.644 19.644) 34.024 3.179 ( 0.166 -0.166 -0.166) 0.288 3.179 ( 0.166 -0.166 -0.166) 0.288 4.895 ( 3.346 -3.346 -3.346) 5.795======================= Grid point 3 (4/84) =======================q-point: ( 0.23 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.350 ( -11.297 11.297 11.297) 19.567 1.350 ( -11.297 11.297 11.297) 19.567 2.099 ( -18.193 18.193 18.193) 31.512 3.178 ( -0.131 0.131 0.131) 0.227 3.178 ( -0.131 0.131 0.131) 0.227 4.758 ( 4.390 -4.390 -4.390) 7.603======================= Grid point 4 (5/84) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.716 ( -9.487 9.487 9.487) 16.432 1.716 ( -9.487 9.487 9.487) 16.432 2.704 ( -16.268 16.268 16.268) 28.178 3.184 ( -0.083 0.083 0.083) 0.143 3.184 ( -0.083 0.083 0.083) 0.143 4.586 ( 5.460 -5.460 -5.460) 9.456======================= Grid point 5 (6/84) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.005 ( -6.786 6.786 6.786) 11.754 2.005 ( -6.786 6.786 6.786) 11.754 3.179 ( 0.329 -0.329 -0.329) 0.571 3.179 ( 0.329 -0.329 -0.329) 0.571 3.234 ( -13.886 13.886 13.886) 24.051 4.371 ( 6.893 -6.893 -6.893) 11.939======================= Grid point 6 (7/84) =======================q-point: ( 0.46 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.175 ( -2.594 2.594 2.594) 4.492 2.175 ( -2.594 2.594 2.594) 4.492 3.166 ( 0.307 -0.307 -0.307) 0.532 3.166 ( 0.307 -0.307 -0.307) 0.532 3.663 ( -9.899 9.899 9.899) 17.145 4.109 ( 7.470 -7.470 -7.470) 12.938======================= Grid point 14 (8/84) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.395 ( -0.000 0.000 16.461) 16.461 0.395 ( -0.000 0.000 16.461) 16.461 0.982 ( -0.000 0.000 40.416) 40.416 3.213 ( -0.000 0.000 1.592) 1.592 3.213 ( -0.000 0.000 1.592) 1.592 4.938 ( 0.000 -0.000 -7.160) 7.160======================= Grid point 15 (9/84) =======================q-point: ( 0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.721 ( -10.577 10.577 12.496) 19.491 0.790 ( -14.358 14.358 12.433) 23.809 1.497 ( -5.377 5.377 35.396) 36.204 3.198 ( 2.250 -2.250 1.831) 3.671 3.226 ( 0.680 -0.680 2.205) 2.405 4.846 ( -0.486 0.486 -9.996) 10.020======================= Grid point 16 (10/84) =======================q-point: ( 0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.123 ( -12.394 12.394 9.419) 19.898 1.266 ( -13.490 13.490 12.000) 22.538 2.041 ( -9.266 9.266 27.757) 30.695 3.171 ( 1.406 -1.406 1.334) 2.395 3.236 ( 0.947 -0.947 2.688) 3.003 4.724 ( 0.352 -0.352 -11.224) 11.235======================= Grid point 17 (11/84) =======================q-point: ( 0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.507 ( -11.853 11.853 7.384) 18.317 1.686 ( -9.915 9.915 12.550) 18.818 2.567 ( -12.037 12.037 19.201) 25.660 3.166 ( 0.372 -0.372 1.304) 1.406 3.243 ( 1.170 -1.170 2.640) 3.115 4.568 ( 1.459 -1.459 -11.815) 11.993======================= Grid point 18 (12/84) =======================q-point: ( 0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.841 ( -9.926 9.926 5.645) 15.130 2.012 ( -5.751 5.751 11.337) 13.952 3.018 ( -11.116 11.116 6.118) 16.869 3.206 ( -2.203 2.203 6.975) 7.640 3.237 ( 1.679 -1.679 1.875) 3.026 4.376 ( 3.001 -3.001 -12.284) 12.996======================= Grid point 19 (13/84) =======================q-point: ( 0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.089 ( -6.343 6.343 3.636) 9.679 2.202 ( -1.165 1.165 6.462) 6.668 3.138 ( -1.912 1.912 -0.913) 2.854 3.208 ( 2.035 -2.035 0.787) 2.983 3.518 ( -10.906 10.906 8.869) 17.791 4.140 ( 4.763 -4.763 -12.100) 13.848======================= Grid point 20 (14/84) =======================q-point: (-0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.204 ( -0.723 0.723 1.135) 1.527 2.205 ( 3.285 -3.285 -1.517) 4.887 3.170 ( 1.317 -1.317 -0.076) 1.864 3.175 ( -0.933 0.933 1.915) 2.325 3.713 ( 2.483 -2.483 -7.750) 8.508 3.991 ( -5.469 5.469 0.035) 7.735======================= Grid point 21 (15/84) =======================q-point: (-0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.028 ( 6.331 -6.331 -8.644) 12.445 2.145 ( 5.514 -5.514 -1.140) 7.881 3.149 ( 0.087 -0.087 -0.849) 0.858 3.207 ( 0.989 -0.989 0.811) 1.617 3.397 ( 10.599 -10.599 -9.615) 17.808 4.227 ( -9.610 9.610 2.156) 13.761======================= Grid point 22 (16/84) =======================q-point: (-0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.727 ( 8.075 -8.075 -13.398) 17.605 1.936 ( 10.219 -10.219 -2.395) 14.649 2.905 ( 14.535 -14.535 -12.055) 23.830 3.139 ( -0.387 0.387 -1.658) 1.746 3.270 ( 2.278 -2.278 4.549) 5.575 4.455 ( -8.470 8.470 0.626) 11.995======================= Grid point 23 (17/84) =======================q-point: (-0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.350 ( 9.284 -9.284 -15.845) 20.578 1.627 ( 13.421 -13.421 -2.736) 19.177 2.385 ( 18.761 -18.761 -9.617) 28.221 3.130 ( -0.636 0.636 -1.838) 2.047 3.268 ( 2.396 -2.396 4.202) 5.398 4.641 ( -7.267 7.267 -0.148) 10.278======================= Grid point 24 (18/84) =======================q-point: (-0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.936 ( 10.635 -10.635 -14.253) 20.721 1.255 ( 15.771 -15.771 -2.199) 22.412 1.813 ( 22.236 -22.236 -5.817) 31.980 3.132 ( -1.103 1.103 -1.116) 1.918 3.257 ( 2.191 -2.191 3.068) 4.361 4.794 ( -6.050 6.050 -0.310) 8.561======================= Grid point 25 (19/84) =======================q-point: (-0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.565 ( 12.055 -12.055 0.000) 17.048 0.850 ( 17.420 -17.420 0.000) 24.636 1.223 ( 24.891 -24.891 0.000) 35.201 3.155 ( -1.328 1.328 0.000) 1.878 3.233 ( 1.607 -1.607 0.000) 2.273 4.915 ( -4.415 4.415 0.000) 6.244======================= Grid point 28 (20/84) =======================q-point: ( 0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.761 ( -0.000 0.000 14.685) 14.685 0.761 ( -0.000 0.000 14.685) 14.685 1.856 ( -0.000 0.000 33.777) 33.777 3.260 ( -0.000 0.000 2.234) 2.234 3.260 ( -0.000 0.000 2.234) 2.234 4.688 ( 0.000 -0.000 -14.177) 14.177======================= Grid point 29 (21/84) =======================q-point: ( 0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.015 ( -7.251 7.251 12.169) 15.914 1.082 ( -11.958 11.958 12.137) 20.816 2.251 ( -2.375 2.375 28.266) 28.465 3.250 ( 2.555 -2.555 2.325) 4.297 3.281 ( 0.416 -0.416 2.237) 2.314 4.531 ( -1.984 1.984 -16.732) 16.966======================= Grid point 30 (22/84) =======================q-point: ( 0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.348 ( -9.918 9.918 9.415) 16.893 1.532 ( -14.109 14.109 10.816) 22.696 2.612 ( -4.153 4.153 19.823) 20.675 3.222 ( 1.934 -1.934 2.783) 3.901 3.293 ( 0.696 -0.696 2.059) 2.282 4.383 ( -2.280 2.280 -17.465) 17.760======================= Grid point 31 (23/84) =======================q-point: ( 0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.681 ( -9.995 9.995 7.244) 15.884 1.958 ( -10.761 10.761 10.882) 18.709 2.886 ( -5.521 5.521 6.284) 10.022 3.253 ( -0.733 0.733 6.513) 6.595 3.292 ( 1.237 -1.237 1.474) 2.287 4.225 ( -1.222 1.222 -16.829) 16.917======================= Grid point 32 (24/84) =======================q-point: ( 0.46 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.970 ( -8.161 8.161 5.243) 12.676 2.247 ( -3.262 3.262 8.437) 9.616 3.024 ( -5.832 5.832 -2.667) 8.668 3.267 ( 2.035 -2.035 0.630) 2.946 3.416 ( -5.374 5.374 7.396) 10.604 4.045 ( 0.675 -0.675 -14.880) 14.910======================= Grid point 33 (25/84) =======================q-point: ( 0.54 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.168 ( -4.285 4.285 2.996) 6.760 2.283 ( 3.950 -3.950 -0.150) 5.588 3.141 ( -4.696 4.696 1.297) 6.767 3.216 ( 2.388 -2.388 -0.022) 3.378 3.607 ( -5.063 5.063 -1.843) 7.394 3.877 ( -0.576 0.576 -8.365) 8.405======================= Grid point 34 (26/84) =======================q-point: (-0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.097 ( 7.433 -7.433 -7.427) 12.870 2.226 ( 1.407 -1.407 0.726) 2.119 3.165 ( 1.691 -1.691 -0.344) 2.416 3.236 ( -0.464 0.464 2.092) 2.192 3.493 ( 5.862 -5.862 -6.960) 10.824 3.991 ( -10.312 10.312 -1.587) 14.669======================= Grid point 35 (27/84) =======================q-point: (-0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.792 ( 9.329 -9.329 -10.186) 16.668 2.124 ( 7.052 -7.052 -0.666) 9.995 3.088 ( 10.308 -10.308 -6.582) 15.995 3.131 ( 0.786 -0.786 -0.666) 1.296 3.379 ( 2.480 -2.480 3.841) 5.202 4.221 ( -10.614 10.614 -1.902) 15.131======================= Grid point 36 (28/84) =======================q-point: (-0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.444 ( 10.792 -10.792 -8.222) 17.336 1.897 ( 11.199 -11.199 -0.859) 15.861 2.713 ( 15.712 -15.712 -4.084) 22.592 3.110 ( 0.244 -0.244 -0.710) 0.789 3.368 ( 2.339 -2.339 2.826) 4.350 4.436 ( -9.295 9.295 -1.213) 13.201======================= Grid point 37 (29/84) =======================q-point: (-0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.123 ( 11.751 -11.751 0.000) 16.618 1.594 ( 14.042 -14.042 0.000) 19.859 2.274 ( 19.569 -19.569 0.000) 27.675 3.107 ( -0.427 0.427 0.000) 0.604 3.330 ( 2.358 -2.358 0.000) 3.334 4.628 ( -7.748 7.748 0.000) 10.958======================= Grid point 42 (30/84) =======================q-point: ( 0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.074 ( -0.000 0.000 12.047) 12.047 1.074 ( -0.000 0.000 12.047) 12.047 2.539 ( -0.000 0.000 24.280) 24.280 3.308 ( -0.000 0.000 1.734) 1.734 3.308 ( -0.000 0.000 1.734) 1.734 4.284 ( 0.000 -0.000 -19.991) 19.991======================= Grid point 43 (31/84) =======================q-point: ( 0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.276 ( -5.701 5.701 9.951) 12.807 1.344 ( -10.879 10.879 10.099) 18.404 2.791 ( -0.102 0.102 17.261) 17.262 3.299 ( 1.875 -1.875 1.894) 3.258 3.323 ( 0.223 -0.223 1.302) 1.340 4.084 ( -3.303 3.303 -20.719) 21.239======================= Grid point 44 (32/84) =======================q-point: ( 0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.550 ( -8.510 8.510 7.684) 14.279 1.766 ( -14.654 14.654 9.028) 22.605 2.908 ( 1.313 -1.313 4.328) 4.710 3.314 ( -0.233 0.233 5.511) 5.521 3.327 ( 0.579 -0.579 0.797) 1.142 3.946 ( -4.238 4.238 -18.524) 19.470======================= Grid point 45 (33/84) =======================q-point: ( 0.46 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.835 ( -8.795 8.795 5.676) 13.671 2.191 ( -11.189 11.189 8.816) 18.113 2.872 ( -1.151 1.151 -6.266) 6.474 3.311 ( 1.312 -1.312 0.208) 1.866 3.418 ( -1.909 1.909 6.007) 6.586 3.839 ( -3.006 3.006 -14.528) 15.137======================= Grid point 46 (34/84) =======================q-point: ( 0.54 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.077 ( -6.846 6.846 3.681) 10.357 2.368 ( 2.442 -2.442 0.863) 3.559 2.944 ( -10.954 10.954 -2.904) 15.761 3.270 ( 2.156 -2.156 -0.210) 3.056 3.515 ( -2.194 2.194 1.431) 3.416 3.748 ( -1.554 1.554 -9.380) 9.634======================= Grid point 47 (35/84) =======================q-point: (-0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.195 ( 7.601 -7.601 -6.084) 12.352 2.224 ( -2.778 2.778 1.668) 4.268 3.190 ( -7.108 7.108 2.215) 10.293 3.212 ( 2.426 -2.426 -0.270) 3.442 3.517 ( 1.480 -1.480 -2.498) 3.259 3.748 ( -6.419 6.419 -4.412) 10.093======================= Grid point 48 (36/84) =======================q-point: (-0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.922 ( 9.442 -9.442 -5.323) 14.375 2.237 ( 2.615 -2.615 0.241) 3.705 3.158 ( 1.860 -1.860 -0.180) 2.636 3.221 ( 4.740 -4.740 -1.749) 6.927 3.466 ( 1.916 -1.916 2.047) 3.396 3.930 ( -11.596 11.596 -2.484) 16.587======================= Grid point 49 (37/84) =======================q-point: (-0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.651 ( 10.660 -10.660 0.000) 15.076 2.116 ( 7.588 -7.588 0.000) 10.732 3.009 ( 11.380 -11.380 0.000) 16.093 3.122 ( 1.070 -1.070 0.000) 1.514 3.437 ( 2.068 -2.068 0.000) 2.925 4.188 ( -11.126 11.126 0.000) 15.735======================= Grid point 56 (38/84) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.319 ( -0.000 0.000 8.837) 8.837 1.319 ( -0.000 0.000 8.837) 8.837 2.971 ( -0.000 0.000 11.721) 11.721 3.337 ( -0.000 0.000 0.710) 0.710 3.337 ( -0.000 0.000 0.710) 0.710 3.793 ( 0.000 -0.000 -20.279) 20.279======================= Grid point 57 (39/84) =======================q-point: ( 0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.474 ( -5.051 5.051 6.909) 9.937 1.547 ( -10.770 10.770 7.149) 16.826 2.997 ( 3.644 -3.644 -1.550) 5.381 3.341 ( 0.166 -0.166 0.271) 0.358 3.357 ( -0.993 0.993 3.290) 3.577 3.642 ( -3.880 3.880 -14.084) 15.115======================= Grid point 58 (40/84) =======================q-point: ( 0.46 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.699 ( -7.884 7.884 4.955) 12.201 1.947 ( -15.747 15.747 6.297) 23.142 2.823 ( 3.885 -3.885 -9.969) 11.383 3.334 ( 0.602 -0.602 -0.092) 0.857 3.442 ( -1.736 1.736 3.948) 4.649 3.605 ( -3.875 3.875 -8.948) 10.492======================= Grid point 59 (41/84) =======================q-point: ( 0.54 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.939 ( -8.181 8.181 3.102) 11.978 2.359 ( -9.189 9.189 5.352) 14.054 2.653 ( -3.652 3.652 -10.353) 11.570 3.308 ( 1.375 -1.375 -0.287) 1.965 3.509 ( -0.909 0.909 1.899) 2.293 3.599 ( -2.891 2.891 -5.864) 7.148======================= Grid point 60 (42/84) =======================q-point: (-0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.136 ( -6.141 6.141 1.321) 8.785 2.306 ( 6.741 -6.741 -3.514) 10.160 2.925 ( -16.052 16.052 0.528) 22.708 3.264 ( 2.148 -2.148 -0.209) 3.045 3.528 ( 0.426 -0.426 0.686) 0.913 3.604 ( -2.501 2.501 -3.629) 5.068======================= Grid point 61 (43/84) =======================q-point: (-0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.102 ( 8.472 -8.472 0.000) 11.981 2.244 ( -2.221 2.221 0.000) 3.141 3.208 ( 2.394 -2.394 0.000) 3.385 3.216 ( -6.233 6.233 0.000) 8.815 3.513 ( 1.173 -1.173 0.000) 1.658 3.675 ( -7.100 7.100 0.000) 10.041======================= Grid point 70 (44/84) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.485 ( -0.000 0.000 5.332) 5.332 1.485 ( -0.000 0.000 5.332) 5.332 2.969 ( 0.000 -0.000 -12.324) 12.324 3.344 ( 0.000 -0.000 -0.018) 0.018 3.344 ( 0.000 -0.000 -0.018) 0.018 3.515 ( 0.000 -0.000 -1.347) 1.347======================= Grid point 71 (45/84) =======================q-point: ( 0.46 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.596 ( -4.844 4.844 3.503) 7.694 1.675 ( -11.125 11.125 3.726) 16.168 2.773 ( 2.698 -2.698 -12.568) 13.134 3.341 ( 0.200 -0.200 -0.161) 0.326 3.382 ( -3.081 3.081 -1.046) 4.481 3.528 ( -0.316 0.316 1.421) 1.489======================= Grid point 72 (46/84) =======================q-point: ( 0.54 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.778 ( -7.689 7.689 1.704) 11.006 2.053 ( -17.221 17.221 2.580) 24.491 2.581 ( 3.602 -3.602 -7.310) 8.909 3.329 ( 0.668 -0.668 -0.166) 0.959 3.446 ( -3.574 3.574 -1.441) 5.255 3.547 ( -0.063 0.063 0.796) 0.801======================= Grid point 73 (47/84) =======================q-point: (-0.38 -0.62 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.976 ( -8.000 8.000 0.000) 11.314 2.430 ( 5.430 -5.430 0.000) 7.679 2.505 ( -19.054 19.054 0.000) 26.947 3.304 ( 1.401 -1.401 0.000) 1.981 3.516 ( -3.108 3.108 0.000) 4.396 3.547 ( 0.344 -0.344 0.000) 0.486======================= Grid point 85 (48/84) =======================q-point: ( 0.46 0.46 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.568 ( -0.000 0.000 1.770) 1.770 1.568 ( -0.000 0.000 1.770) 1.770 2.674 ( 0.000 -0.000 -8.271) 8.271 3.341 ( 0.000 -0.000 -0.109) 0.109 3.341 ( 0.000 -0.000 -0.109) 0.109 3.546 ( -0.000 0.000 1.372) 1.372======================= Grid point 86 (49/84) =======================q-point: (-0.46 -0.54 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.637 ( -4.808 4.808 0.000) 6.800 1.719 ( -11.387 11.387 0.000) 16.104 2.602 ( 1.880 -1.880 0.000) 2.658 3.338 ( 0.229 -0.229 0.000) 0.324 3.368 ( -2.267 2.267 0.000) 3.205 3.554 ( 0.017 -0.017 0.000) 0.024======================= Grid point 202 (50/84) =======================q-point: ( 0.23 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.873 ( -0.000 8.778 13.424) 16.039 1.137 ( -0.000 23.664 10.680) 25.962 1.940 ( -0.000 8.051 30.843) 31.876 3.173 ( 0.000 -4.964 2.129) 5.401 3.280 ( -0.000 1.654 2.266) 2.805 4.712 ( 0.000 0.116 -12.615) 12.615======================= Grid point 203 (51/84) =======================q-point: ( 0.31 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.199 ( -10.359 9.595 11.284) 18.075 1.537 ( -2.967 20.024 10.237) 22.684 2.387 ( -3.536 10.091 23.479) 25.799 3.150 ( -0.719 -3.679 2.154) 4.323 3.312 ( 2.755 2.188 2.291) 4.198 4.558 ( -1.190 -1.276 -13.872) 13.981======================= Grid point 204 (52/84) =======================q-point: ( 0.38 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.567 ( -12.209 9.569 9.011) 17.940 1.895 ( -3.729 13.331 10.278) 17.241 2.794 ( -6.563 11.490 13.427) 18.852 3.159 ( -1.439 -2.179 3.505) 4.371 3.323 ( 4.103 2.229 2.115) 5.126 4.384 ( -1.557 -3.126 -14.358) 14.777======================= Grid point 205 (53/84) =======================q-point: ( 0.46 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.900 ( -9.800 8.980 6.732) 14.900 2.156 ( -2.400 5.275 8.563) 10.339 3.061 ( -4.630 7.555 -0.702) 8.889 3.237 ( -1.709 -0.330 5.463) 5.733 3.349 ( -0.036 4.825 5.708) 7.474 4.183 ( -0.855 -5.184 -14.109) 15.056======================= Grid point 206 (54/84) =======================q-point: ( 0.54 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.143 ( -4.547 6.535 3.679) 8.771 2.255 ( 0.737 -1.832 3.191) 3.753 3.142 ( -2.033 3.591 -0.328) 4.139 3.222 ( 3.049 -1.937 0.255) 3.622 3.579 ( -9.162 6.709 3.608) 11.915 3.964 ( 0.013 -5.597 -11.285) 12.597======================= Grid point 216 (55/84) =======================q-point: ( 0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.169 ( -0.000 7.584 11.645) 13.897 1.380 ( -0.000 21.232 10.013) 23.475 2.570 ( -0.000 3.081 22.143) 22.356 3.230 ( 0.000 -4.970 2.513) 5.569 3.329 ( -0.000 1.730 1.778) 2.481 4.341 ( 0.000 3.135 -18.673) 18.934======================= Grid point 217 (56/84) =======================q-point: ( 0.38 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.446 ( -7.777 9.186 9.600) 15.395 1.763 ( -4.370 19.540 9.091) 21.990 2.816 ( -1.057 3.027 11.657) 12.090 3.224 ( -0.788 -2.661 4.577) 5.352 3.357 ( 2.407 2.250 1.433) 3.593 4.168 ( -2.271 2.171 -18.639) 18.902======================= Grid point 218 (57/84) =======================q-point: ( 0.46 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.760 ( -9.296 9.594 7.328) 15.237 2.120 ( -5.752 11.696 8.915) 15.792 2.927 ( -2.000 4.224 -1.354) 4.865 3.293 ( -0.591 -0.384 5.356) 5.402 3.373 ( 1.888 2.782 3.142) 4.602 4.006 ( -3.178 -0.109 -16.687) 16.988======================= Grid point 219 (58/84) =======================q-point: ( 0.54 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.038 ( -6.902 8.503 4.927) 12.009 2.319 ( -1.195 -0.526 4.643) 4.823 2.999 ( -5.776 8.135 -4.106) 10.789 3.285 ( 3.475 -1.284 0.343) 3.720 3.482 ( -3.710 3.570 3.683) 6.331 3.853 ( -2.521 -2.014 -12.514) 12.923======================= Grid point 220 (59/84) =======================q-point: (-0.38 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.197 ( -0.338 -0.498 0.120) 0.613 2.265 ( 2.956 -1.441 -1.802) 3.750 3.121 ( -6.085 0.513 -1.684) 6.335 3.243 ( 2.060 1.157 2.072) 3.142 3.550 ( -1.264 -0.713 -4.073) 4.324 3.780 ( -6.191 2.577 -4.811) 8.254======================= Grid point 221 (60/84) =======================q-point: (-0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.989 ( 7.246 -9.613 -7.678) 14.278 2.254 ( 4.226 -0.956 -0.406) 4.352 3.085 ( -2.890 -7.179 -2.322) 8.080 3.286 ( 3.597 0.951 1.184) 3.904 3.449 ( 3.459 -3.596 -0.672) 5.035 3.923 ( -13.445 6.707 -3.162) 15.354======================= Grid point 222 (61/84) =======================q-point: (-0.23 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.684 ( 9.450 -10.617 -6.453) 15.609 2.111 ( 7.734 -9.349 -1.121) 12.185 2.970 ( 3.357 -9.703 -2.191) 10.499 3.193 ( 7.768 0.291 -0.987) 7.836 3.414 ( 1.581 -2.475 2.635) 3.946 4.137 ( -15.503 5.258 -1.899) 16.480======================= Grid point 223 (62/84) =======================q-point: (-0.15 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.394 ( 11.024 -10.898 0.000) 15.501 1.851 ( 9.190 -16.209 -0.000) 18.633 2.720 ( 15.700 -10.372 0.000) 18.817 3.141 ( 3.358 2.196 0.000) 4.013 3.381 ( 1.900 -2.496 -0.000) 3.136 4.354 ( -15.207 2.946 -0.000) 15.490======================= Grid point 230 (63/84) =======================q-point: ( 0.38 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.409 ( -0.000 7.217 8.743) 11.337 1.595 ( -0.000 19.820 8.207) 21.452 2.931 ( -0.000 -2.712 7.364) 7.848 3.298 ( -0.000 -1.834 3.943) 4.348 3.359 ( -0.000 1.819 0.755) 1.969 3.878 ( 0.000 5.223 -19.413) 20.104======================= Grid point 231 (64/84) =======================q-point: ( 0.46 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.639 ( -6.361 9.087 6.821) 13.022 1.957 ( -5.758 19.362 7.354) 21.497 2.892 ( 1.216 -3.418 -4.519) 5.795 3.349 ( 1.424 0.635 3.203) 3.563 3.392 ( -0.307 2.045 3.213) 3.821 3.750 ( -3.254 3.771 -15.182) 15.978======================= Grid point 232 (65/84) =======================q-point: ( 0.54 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.903 ( -7.640 9.421 4.759) 13.029 2.303 ( -6.572 9.039 6.408) 12.883 2.785 ( -1.679 3.606 -9.777) 10.555 3.335 ( 3.517 0.194 -0.087) 3.523 3.473 ( -1.533 1.182 3.468) 3.972 3.678 ( -4.039 1.549 -10.023) 10.917======================= Grid point 233 (66/84) =======================q-point: ( 0.62 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.127 ( -5.305 7.614 2.676) 9.658 2.333 ( 3.569 -6.624 -3.291) 8.213 2.913 ( -12.775 11.080 -2.095) 17.040 3.287 ( 3.454 -0.289 0.144) 3.469 3.517 ( -0.835 -0.117 0.255) 0.881 3.644 ( -3.565 1.048 -5.608) 6.727======================= Grid point 234 (67/84) =======================q-point: (-0.31 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.113 ( 6.655 -9.429 -4.117) 12.253 2.259 ( -0.645 3.846 0.409) 3.921 3.084 ( -8.094 -4.258 -0.936) 9.193 3.300 ( 1.439 5.047 1.729) 5.526 3.501 ( 0.930 -1.865 0.290) 2.104 3.679 ( -7.863 4.475 -3.635) 9.750======================= Grid point 235 (68/84) =======================q-point: (-0.23 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.878 ( 8.517 -10.521 -0.000) 13.536 2.248 ( 4.103 -2.722 0.000) 4.924 3.056 ( -3.201 -8.182 -0.000) 8.786 3.288 ( 7.386 0.081 0.000) 7.386 3.473 ( 1.029 -2.239 -0.000) 2.464 3.870 ( -14.616 7.274 -0.000) 16.326======================= Grid point 244 (69/84) =======================q-point: ( 0.46 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.574 ( -0.000 7.173 5.344) 8.945 1.757 ( -0.000 19.783 5.464) 20.524 2.879 ( 0.000 -5.833 -10.269) 11.810 3.367 ( -0.000 1.894 0.014) 1.894 3.393 ( -0.000 2.424 1.720) 2.972 3.551 ( 0.000 2.955 -5.761) 6.475======================= Grid point 245 (70/84) =======================q-point: ( 0.54 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.761 ( -5.759 9.105 3.514) 11.332 2.099 ( -6.993 20.400 4.717) 22.075 2.676 ( 1.625 -4.321 -11.235) 12.146 3.360 ( 3.142 1.449 -0.488) 3.494 3.455 ( -3.780 2.333 -0.779) 4.510 3.544 ( -1.036 1.067 -1.476) 2.095======================= Grid point 246 (71/84) =======================q-point: ( 0.62 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.979 ( -6.970 9.296 1.656) 11.736 2.402 ( -0.487 -1.303 1.712) 2.206 2.571 ( -9.316 13.404 -5.734) 17.302 3.326 ( 3.173 0.159 -0.342) 3.195 3.510 ( -2.947 1.319 -0.250) 3.239 3.550 ( -1.133 0.310 -1.459) 1.873======================= Grid point 247 (72/84) =======================q-point: (-0.31 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.160 ( -4.863 7.547 0.000) 8.978 2.266 ( 5.423 -8.460 -0.000) 10.049 2.897 ( -15.741 10.718 -0.000) 19.043 3.291 ( 3.105 1.254 0.000) 3.349 3.530 ( 0.290 -1.271 -0.000) 1.304 3.568 ( -3.385 1.438 -0.000) 3.678======================= Grid point 258 (73/84) =======================q-point: ( 0.54 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.658 ( 0.000 7.212 1.786) 7.430 1.845 ( -0.000 20.468 2.006) 20.567 2.626 ( -0.000 -3.905 -7.512) 8.466 3.365 ( 0.000 1.937 -0.098) 1.939 3.371 ( -0.000 2.071 -1.066) 2.329 3.546 ( -0.000 -0.008 1.148) 1.148======================= Grid point 259 (74/84) =======================q-point: (-0.38 -0.54 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.802 ( -5.612 9.127 0.000) 10.715 2.162 ( -7.900 22.388 0.000) 23.741 2.516 ( 1.871 -5.443 -0.000) 5.755 3.351 ( 2.718 1.023 0.000) 2.904 3.431 ( -3.847 2.702 -0.000) 4.701 3.550 ( 0.011 -0.366 -0.000) 0.366======================= Grid point 403 (75/84) =======================q-point: ( 0.46 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.625 ( -0.000 10.612 8.602) 13.660 2.048 ( -0.000 15.428 7.735) 17.259 2.909 ( -0.000 2.475 0.290) 2.492 3.280 ( -0.000 0.140 7.714) 7.715 3.414 ( -0.000 2.648 0.874) 2.789 3.954 ( 0.000 0.246 -17.704) 17.706======================= Grid point 404 (76/84) =======================q-point: ( 0.54 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.875 ( -5.165 10.560 6.792) 13.576 2.268 ( -1.776 5.232 5.609) 7.873 2.921 ( -1.214 6.410 -6.367) 9.116 3.357 ( 1.698 -0.362 4.059) 4.414 3.448 ( 0.471 2.539 1.696) 3.089 3.773 ( -3.092 -2.099 -13.747) 14.245======================= Grid point 405 (77/84) =======================q-point: ( 0.62 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.124 ( -5.075 8.901 4.268) 11.100 2.305 ( 0.351 -5.104 -0.453) 5.136 2.964 ( -5.222 6.461 -6.974) 10.847 3.317 ( 3.877 -1.967 0.569) 4.385 3.501 ( -1.606 1.148 0.717) 2.100 3.672 ( -4.214 -1.430 -7.149) 8.421======================= Grid point 417 (78/84) =======================q-point: ( 0.54 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.790 ( 0.000 10.593 5.382) 11.882 2.209 ( -0.000 14.419 6.040) 15.633 2.781 ( -0.000 -0.357 -10.250) 10.256 3.421 ( 0.000 -0.002 3.137) 3.137 3.424 ( -0.000 2.774 0.097) 2.775 3.613 ( -0.000 1.346 -9.461) 9.556======================= Grid point 418 (79/84) =======================q-point: ( 0.62 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.997 ( -4.379 10.510 3.525) 11.919 2.356 ( -0.666 -2.187 1.417) 2.690 2.719 ( -3.275 9.705 -8.576) 13.359 3.380 ( 4.314 -0.492 -0.695) 4.397 3.484 ( -2.494 0.750 0.630) 2.680 3.564 ( -2.408 0.294 -4.012) 4.689======================= Grid point 419 (80/84) =======================q-point: (-0.31 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.191 ( -3.002 6.541 1.631) 7.379 2.240 ( 2.196 -6.992 -3.486) 8.116 2.839 ( -9.554 3.529 -2.622) 10.517 3.340 ( 2.338 1.592 1.063) 3.021 3.507 ( -0.323 -0.976 0.449) 1.122 3.561 ( -3.392 0.400 -3.062) 4.587======================= Grid point 420 (81/84) =======================q-point: (-0.23 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.042 ( 5.414 -10.506 -0.000) 11.819 2.305 ( 0.491 3.773 0.000) 3.805 2.907 ( -9.163 -7.215 -0.000) 11.662 3.381 ( 0.966 3.910 0.000) 4.028 3.487 ( 0.201 -2.370 -0.000) 2.379 3.602 ( -6.750 1.630 -0.000) 6.944======================= Grid point 431 (82/84) =======================q-point: ( 0.62 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.874 ( 0.000 10.642 1.822) 10.797 2.333 ( -0.000 14.909 4.722) 15.639 2.522 ( -0.000 -1.434 -9.342) 9.451 3.407 ( 0.000 0.371 -1.812) 1.849 3.423 ( -0.000 2.842 -0.069) 2.843 3.542 ( -0.000 -0.462 0.272) 0.536======================= Grid point 432 (83/84) =======================q-point: (-0.31 -0.54 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.038 ( -4.151 10.511 0.000) 11.301 2.352 ( 1.863 -8.469 -0.000) 8.672 2.618 ( -6.376 14.156 0.000) 15.526 3.368 ( 3.296 0.245 0.000) 3.305 3.484 ( -3.564 1.873 -0.000) 4.026 3.532 ( -0.005 -1.318 -0.000) 1.318======================= Grid point 605 (84/84) =======================q-point: ( 0.69 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 6.24e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.127 ( 0.000 10.531 1.850) 10.692 2.272 ( -0.000 -9.035 -2.268) 9.315 2.726 ( -0.000 5.755 -4.279) 7.171 3.384 ( 0.000 -1.544 0.101) 1.547 3.487 ( -0.000 2.438 -0.033) 2.438 3.521 ( -0.000 -1.287 -1.441) 1.932=================== End of collection of collisions ===================----------- Thermal conductivity (W/m-k) with tetrahedron method -----------# T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13182 10.0 598.486 598.486 598.486 -0.000 0.000 -0.000 3/13182 20.0 205.679 205.679 205.679 -0.000 -0.000 -0.000 3/13182 30.0 104.349 104.349 104.349 -0.000 -0.000 -0.000 3/13182 40.0 72.119 72.119 72.119 -0.000 -0.000 -0.000 3/13182 50.0 56.615 56.615 56.615 -0.000 -0.000 -0.000 3/13182 60.0 47.216 47.216 47.216 -0.000 -0.000 -0.000 3/13182 70.0 40.756 40.756 40.756 -0.000 -0.000 -0.000 3/13182 80.0 35.971 35.971 35.971 -0.000 -0.000 -0.000 3/13182 90.0 32.252 32.252 32.252 -0.000 -0.000 -0.000 3/13182 100.0 29.263 29.263 29.263 -0.000 -0.000 -0.000 3/13182 110.0 26.800 26.800 26.800 -0.000 -0.000 -0.000 3/13182 120.0 24.731 24.731 24.731 -0.000 -0.000 -0.000 3/13182 130.0 22.966 22.966 22.966 -0.000 -0.000 -0.000 3/13182 140.0 21.441 21.441 21.441 -0.000 -0.000 -0.000 3/13182 150.0 20.110 20.110 20.110 -0.000 -0.000 -0.000 3/13182 160.0 18.936 18.936 18.936 -0.000 -0.000 -0.000 3/13182 170.0 17.894 17.894 17.894 -0.000 -0.000 -0.000 3/13182 180.0 16.962 16.962 16.962 -0.000 -0.000 -0.000 3/13182 190.0 16.123 16.123 16.123 -0.000 -0.000 -0.000 3/13182 200.0 15.364 15.364 15.364 -0.000 -0.000 -0.000 3/13182 210.0 14.674 14.674 14.674 -0.000 -0.000 -0.000 3/13182 220.0 14.044 14.044 14.044 -0.000 -0.000 -0.000 3/13182 230.0 13.466 13.466 13.466 -0.000 -0.000 -0.000 3/13182 240.0 12.934 12.934 12.934 -0.000 -0.000 -0.000 3/13182 250.0 12.443 12.443 12.443 -0.000 -0.000 -0.000 3/13182 260.0 11.988 11.988 11.988 -0.000 -0.000 -0.000 3/13182 270.0 11.565 11.565 11.565 -0.000 -0.000 -0.000 3/13182 280.0 11.171 11.171 11.171 -0.000 -0.000 -0.000 3/13182 290.0 10.803 10.803 10.803 -0.000 -0.000 -0.000 3/13182 300.0 10.459 10.459 10.459 -0.000 -0.000 -0.000 3/13182 310.0 10.136 10.136 10.136 -0.000 -0.000 -0.000 3/13182 320.0 9.833 9.833 9.833 -0.000 -0.000 -0.000 3/13182 330.0 9.547 9.547 9.547 -0.000 -0.000 -0.000 3/13182 340.0 9.278 9.278 9.278 -0.000 -0.000 -0.000 3/13182 350.0 9.023 9.023 9.023 -0.000 -0.000 -0.000 3/13182 360.0 8.782 8.782 8.782 -0.000 -0.000 -0.000 3/13182 370.0 8.554 8.554 8.554 -0.000 -0.000 -0.000 3/13182 380.0 8.337 8.337 8.337 -0.000 -0.000 -0.000 3/13182 390.0 8.131 8.131 8.131 -0.000 -0.000 -0.000 3/13182 400.0 7.935 7.935 7.935 -0.000 -0.000 -0.000 3/13182 410.0 7.748 7.748 7.748 -0.000 -0.000 -0.000 3/13182 420.0 7.570 7.570 7.570 -0.000 -0.000 -0.000 3/13182 430.0 7.400 7.400 7.400 -0.000 -0.000 -0.000 3/13182 440.0 7.237 7.237 7.237 -0.000 -0.000 -0.000 3/13182 450.0 7.082 7.082 7.082 -0.000 -0.000 -0.000 3/13182 460.0 6.932 6.932 6.932 -0.000 -0.000 -0.000 3/13182 470.0 6.790 6.790 6.790 -0.000 -0.000 -0.000 3/13182 480.0 6.653 6.653 6.653 -0.000 -0.000 -0.000 3/13182 490.0 6.521 6.521 6.521 -0.000 -0.000 -0.000 3/13182 500.0 6.394 6.394 6.394 -0.000 -0.000 -0.000 3/13182 510.0 6.273 6.273 6.273 -0.000 -0.000 -0.000 3/13182 520.0 6.155 6.155 6.155 -0.000 -0.000 -0.000 3/13182 530.0 6.043 6.043 6.043 -0.000 -0.000 -0.000 3/13182 540.0 5.934 5.934 5.934 -0.000 -0.000 -0.000 3/13182 550.0 5.829 5.829 5.829 -0.000 -0.000 -0.000 3/13182 560.0 5.728 5.728 5.728 -0.000 -0.000 -0.000 3/13182 570.0 5.630 5.630 5.630 -0.000 -0.000 -0.000 3/13182 580.0 5.535 5.535 5.535 -0.000 -0.000 -0.000 3/13182 590.0 5.444 5.444 5.444 -0.000 -0.000 -0.000 3/13182 600.0 5.356 5.356 5.356 -0.000 -0.000 -0.000 3/13182 610.0 5.270 5.270 5.270 -0.000 -0.000 -0.000 3/13182 620.0 5.187 5.187 5.187 -0.000 -0.000 -0.000 3/13182 630.0 5.107 5.107 5.107 -0.000 -0.000 -0.000 3/13182 640.0 5.029 5.029 5.029 -0.000 -0.000 -0.000 3/13182 650.0 4.953 4.953 4.953 -0.000 -0.000 -0.000 3/13182 660.0 4.880 4.880 4.880 -0.000 -0.000 -0.000 3/13182 670.0 4.809 4.809 4.809 -0.000 -0.000 -0.000 3/13182 680.0 4.740 4.740 4.740 -0.000 -0.000 -0.000 3/13182 690.0 4.673 4.673 4.673 -0.000 -0.000 -0.000 3/13182 700.0 4.608 4.608 4.608 -0.000 -0.000 -0.000 3/13182 710.0 4.544 4.544 4.544 -0.000 -0.000 -0.000 3/13182 720.0 4.482 4.482 4.482 -0.000 -0.000 -0.000 3/13182 730.0 4.422 4.422 4.422 -0.000 -0.000 -0.000 3/13182 740.0 4.364 4.364 4.364 -0.000 -0.000 -0.000 3/13182 750.0 4.307 4.307 4.307 -0.000 -0.000 -0.000 3/13182 760.0 4.251 4.251 4.251 -0.000 -0.000 -0.000 3/13182 770.0 4.197 4.197 4.197 -0.000 -0.000 -0.000 3/13182 780.0 4.145 4.145 4.145 -0.000 -0.000 -0.000 3/13182 790.0 4.093 4.093 4.093 -0.000 -0.000 -0.000 3/13182 800.0 4.043 4.043 4.043 -0.000 -0.000 -0.000 3/13182 810.0 3.994 3.994 3.994 -0.000 -0.000 -0.000 3/13182 820.0 3.946 3.946 3.946 -0.000 -0.000 -0.000 3/13182 830.0 3.900 3.900 3.900 -0.000 -0.000 -0.000 3/13182 840.0 3.854 3.854 3.854 -0.000 -0.000 -0.000 3/13182 850.0 3.810 3.810 3.810 -0.000 -0.000 -0.000 3/13182 860.0 3.766 3.766 3.766 -0.000 -0.000 -0.000 3/13182 870.0 3.724 3.724 3.724 -0.000 -0.000 -0.000 3/13182 880.0 3.682 3.682 3.682 -0.000 -0.000 -0.000 3/13182 890.0 3.642 3.642 3.642 -0.000 -0.000 -0.000 3/13182 900.0 3.602 3.602 3.602 -0.000 -0.000 -0.000 3/13182 910.0 3.563 3.563 3.563 -0.000 -0.000 -0.000 3/13182 920.0 3.525 3.525 3.525 -0.000 -0.000 -0.000 3/13182 930.0 3.488 3.488 3.488 -0.000 -0.000 -0.000 3/13182 940.0 3.451 3.451 3.451 -0.000 -0.000 -0.000 3/13182 950.0 3.416 3.416 3.416 -0.000 -0.000 -0.000 3/13182 960.0 3.381 3.381 3.381 -0.000 -0.000 -0.000 3/13182 970.0 3.346 3.346 3.346 -0.000 -0.000 -0.000 3/13182 980.0 3.313 3.313 3.313 -0.000 -0.000 -0.000 3/13182 990.0 3.280 3.280 3.280 -0.000 -0.000 -0.000 3/13182 1000.0 3.248 3.248 3.248 -0.000 -0.000 -0.000 3/13182Thermal conductivity related properties were written into "kappa-m131313.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 18:46:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|