# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/b2299c83-3961-42c8-9ebd-d18f692abc93/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 CdS / F-43m (216) / materials id 2469](https://mdr.nims.go.jp/datasets/05c6a91d-21f9-4de6-adf0-8de5b266c047) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 19:09:34]-------------------------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: F-43m (216)Number of symmetry operations in supercell: 768------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 2.911970170000000 2.911970170000000 b 2.911970170000000 0.000000000000000 2.911970170000000 c 2.911970170000000 2.911970170000000 0.000000000000000Atomic positions (fractional): *1 S 0.75000000000000 0.75000000000000 0.75000000000000 32.065 *2 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411-------------------------------- unit cell ---------------------------------Lattice vectors: a 5.823940340000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.823940340000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.823940340000000Atomic positions (fractional): *1 S 0.25000000000000 0.25000000000000 0.75000000000000 32.065 > 1 2 S 0.25000000000000 0.75000000000000 0.25000000000000 32.065 > 1 3 S 0.75000000000000 0.25000000000000 0.25000000000000 32.065 > 1 4 S 0.75000000000000 0.75000000000000 0.75000000000000 32.065 > 1 *5 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 2 6 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 2 7 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 2 8 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 2-------------------------------- super cell --------------------------------Lattice vectors: a 11.647880680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.647880680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.647880680000000Atomic positions (fractional): *1 S 0.12500000000000 0.12500000000000 0.37500000000000 32.065 > 1 2 S 0.62500000000000 0.12500000000000 0.37500000000000 32.065 > 1 3 S 0.12500000000000 0.62500000000000 0.37500000000000 32.065 > 1 4 S 0.62500000000000 0.62500000000000 0.37500000000000 32.065 > 1 5 S 0.12500000000000 0.12500000000000 0.87500000000000 32.065 > 1 6 S 0.62500000000000 0.12500000000000 0.87500000000000 32.065 > 1 7 S 0.12500000000000 0.62500000000000 0.87500000000000 32.065 > 1 8 S 0.62500000000000 0.62500000000000 0.87500000000000 32.065 > 1 9 S 0.12500000000000 0.37500000000000 0.12500000000000 32.065 > 1 10 S 0.62500000000000 0.37500000000000 0.12500000000000 32.065 > 1 11 S 0.12500000000000 0.87500000000000 0.12500000000000 32.065 > 1 12 S 0.62500000000000 0.87500000000000 0.12500000000000 32.065 > 1 13 S 0.12500000000000 0.37500000000000 0.62500000000000 32.065 > 1 14 S 0.62500000000000 0.37500000000000 0.62500000000000 32.065 > 1 15 S 0.12500000000000 0.87500000000000 0.62500000000000 32.065 > 1 16 S 0.62500000000000 0.87500000000000 0.62500000000000 32.065 > 1 17 S 0.37500000000000 0.12500000000000 0.12500000000000 32.065 > 1 18 S 0.87500000000000 0.12500000000000 0.12500000000000 32.065 > 1 19 S 0.37500000000000 0.62500000000000 0.12500000000000 32.065 > 1 20 S 0.87500000000000 0.62500000000000 0.12500000000000 32.065 > 1 21 S 0.37500000000000 0.12500000000000 0.62500000000000 32.065 > 1 22 S 0.87500000000000 0.12500000000000 0.62500000000000 32.065 > 1 23 S 0.37500000000000 0.62500000000000 0.62500000000000 32.065 > 1 24 S 0.87500000000000 0.62500000000000 0.62500000000000 32.065 > 1 25 S 0.37500000000000 0.37500000000000 0.37500000000000 32.065 > 1 26 S 0.87500000000000 0.37500000000000 0.37500000000000 32.065 > 1 27 S 0.37500000000000 0.87500000000000 0.37500000000000 32.065 > 1 28 S 0.87500000000000 0.87500000000000 0.37500000000000 32.065 > 1 29 S 0.37500000000000 0.37500000000000 0.87500000000000 32.065 > 1 30 S 0.87500000000000 0.37500000000000 0.87500000000000 32.065 > 1 31 S 0.37500000000000 0.87500000000000 0.87500000000000 32.065 > 1 32 S 0.87500000000000 0.87500000000000 0.87500000000000 32.065 > 1 *33 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 2 34 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 2 35 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 2 36 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 2 37 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 2 38 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 2 39 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 2 40 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 2 41 Cd 0.00000000000000 0.25000000000000 0.25000000000000 112.411 > 2 42 Cd 0.50000000000000 0.25000000000000 0.25000000000000 112.411 > 2 43 Cd 0.00000000000000 0.75000000000000 0.25000000000000 112.411 > 2 44 Cd 0.50000000000000 0.75000000000000 0.25000000000000 112.411 > 2 45 Cd 0.00000000000000 0.25000000000000 0.75000000000000 112.411 > 2 46 Cd 0.50000000000000 0.25000000000000 0.75000000000000 112.411 > 2 47 Cd 0.00000000000000 0.75000000000000 0.75000000000000 112.411 > 2 48 Cd 0.50000000000000 0.75000000000000 0.75000000000000 112.411 > 2 49 Cd 0.25000000000000 0.00000000000000 0.25000000000000 112.411 > 2 50 Cd 0.75000000000000 0.00000000000000 0.25000000000000 112.411 > 2 51 Cd 0.25000000000000 0.50000000000000 0.25000000000000 112.411 > 2 52 Cd 0.75000000000000 0.50000000000000 0.25000000000000 112.411 > 2 53 Cd 0.25000000000000 0.00000000000000 0.75000000000000 112.411 > 2 54 Cd 0.75000000000000 0.00000000000000 0.75000000000000 112.411 > 2 55 Cd 0.25000000000000 0.50000000000000 0.75000000000000 112.411 > 2 56 Cd 0.75000000000000 0.50000000000000 0.75000000000000 112.411 > 2 57 Cd 0.25000000000000 0.25000000000000 0.00000000000000 112.411 > 2 58 Cd 0.75000000000000 0.25000000000000 0.00000000000000 112.411 > 2 59 Cd 0.25000000000000 0.75000000000000 0.00000000000000 112.411 > 2 60 Cd 0.75000000000000 0.75000000000000 0.00000000000000 112.411 > 2 61 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 > 2 62 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 > 2 63 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 > 2 64 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 > 2----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.6279313 0.0000000 0.0000000 0.0000000 6.6279313 0.0000000 0.0000000 0.0000000 6.6279313-------------------------- Born effective charges -------------------------- 1 S -2.1832613 0.0000000 0.0000000 0.0000000 -2.1832613 0.0000000 0.0000000 0.0000000 -2.1832613 2 Cd 2.1832613 0.0000000 0.0000000 0.0000000 2.1832613 0.0000000 0.0000000 0.0000000 2.1832613----------------------------------------------------------------------------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: 42Number of blocks in projector: 42Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 26Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 16Use standard eigh solver.Tree of FC basis block matrices:- (42, 40), data: False|-- (16, 16), data: True|-- (26, 24), data: True-----Solver_atoms: 1 -- 64 / 64Time (Solver_compr_matrix_reshape): 0.002Solver_block: 80 / 80 - Time: 0.011Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.013--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 192/192Permutation basis: 852/852Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 42Number of blocks in projector: 42Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 26Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 16Use standard eigh solver.Tree of FC basis block matrices:- (42, 40), data: False|-- (16, 16), data: True|-- (26, 24), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 19:09:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 19:09:36]-------------------------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: F-43m (216)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 2.911970170000000 2.911970170000000 b 2.911970170000000 0.000000000000000 2.911970170000000 c 2.911970170000000 2.911970170000000 0.000000000000000Atomic positions (fractional): 1 S 0.75000000000000 0.75000000000000 0.75000000000000 32.065 2 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411-------------------------------- supercell ---------------------------------Lattice vectors: a 11.647880680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.647880680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.647880680000000Atomic positions (fractional): 1 S 0.12500000000000 0.12500000000000 0.37500000000000 32.065 > 1 2 S 0.62500000000000 0.12500000000000 0.37500000000000 32.065 > 1 3 S 0.12500000000000 0.62500000000000 0.37500000000000 32.065 > 1 4 S 0.62500000000000 0.62500000000000 0.37500000000000 32.065 > 1 5 S 0.12500000000000 0.12500000000000 0.87500000000000 32.065 > 1 6 S 0.62500000000000 0.12500000000000 0.87500000000000 32.065 > 1 7 S 0.12500000000000 0.62500000000000 0.87500000000000 32.065 > 1 8 S 0.62500000000000 0.62500000000000 0.87500000000000 32.065 > 1 9 S 0.12500000000000 0.37500000000000 0.12500000000000 32.065 > 1 10 S 0.62500000000000 0.37500000000000 0.12500000000000 32.065 > 1 11 S 0.12500000000000 0.87500000000000 0.12500000000000 32.065 > 1 12 S 0.62500000000000 0.87500000000000 0.12500000000000 32.065 > 1 13 S 0.12500000000000 0.37500000000000 0.62500000000000 32.065 > 1 14 S 0.62500000000000 0.37500000000000 0.62500000000000 32.065 > 1 15 S 0.12500000000000 0.87500000000000 0.62500000000000 32.065 > 1 16 S 0.62500000000000 0.87500000000000 0.62500000000000 32.065 > 1 17 S 0.37500000000000 0.12500000000000 0.12500000000000 32.065 > 1 18 S 0.87500000000000 0.12500000000000 0.12500000000000 32.065 > 1 19 S 0.37500000000000 0.62500000000000 0.12500000000000 32.065 > 1 20 S 0.87500000000000 0.62500000000000 0.12500000000000 32.065 > 1 21 S 0.37500000000000 0.12500000000000 0.62500000000000 32.065 > 1 22 S 0.87500000000000 0.12500000000000 0.62500000000000 32.065 > 1 23 S 0.37500000000000 0.62500000000000 0.62500000000000 32.065 > 1 24 S 0.87500000000000 0.62500000000000 0.62500000000000 32.065 > 1 25 S 0.37500000000000 0.37500000000000 0.37500000000000 32.065 > 1 26 S 0.87500000000000 0.37500000000000 0.37500000000000 32.065 > 1 27 S 0.37500000000000 0.87500000000000 0.37500000000000 32.065 > 1 28 S 0.87500000000000 0.87500000000000 0.37500000000000 32.065 > 1 29 S 0.37500000000000 0.37500000000000 0.87500000000000 32.065 > 1 30 S 0.87500000000000 0.37500000000000 0.87500000000000 32.065 > 1 31 S 0.37500000000000 0.87500000000000 0.87500000000000 32.065 > 1 32 S 0.87500000000000 0.87500000000000 0.87500000000000 32.065 > 1 33 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 33 34 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 33 35 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 33 36 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 33 37 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 33 38 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 33 39 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 33 40 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 33 41 Cd 0.00000000000000 0.25000000000000 0.25000000000000 112.411 > 33 42 Cd 0.50000000000000 0.25000000000000 0.25000000000000 112.411 > 33 43 Cd 0.00000000000000 0.75000000000000 0.25000000000000 112.411 > 33 44 Cd 0.50000000000000 0.75000000000000 0.25000000000000 112.411 > 33 45 Cd 0.00000000000000 0.25000000000000 0.75000000000000 112.411 > 33 46 Cd 0.50000000000000 0.25000000000000 0.75000000000000 112.411 > 33 47 Cd 0.00000000000000 0.75000000000000 0.75000000000000 112.411 > 33 48 Cd 0.50000000000000 0.75000000000000 0.75000000000000 112.411 > 33 49 Cd 0.25000000000000 0.00000000000000 0.25000000000000 112.411 > 33 50 Cd 0.75000000000000 0.00000000000000 0.25000000000000 112.411 > 33 51 Cd 0.25000000000000 0.50000000000000 0.25000000000000 112.411 > 33 52 Cd 0.75000000000000 0.50000000000000 0.25000000000000 112.411 > 33 53 Cd 0.25000000000000 0.00000000000000 0.75000000000000 112.411 > 33 54 Cd 0.75000000000000 0.00000000000000 0.75000000000000 112.411 > 33 55 Cd 0.25000000000000 0.50000000000000 0.75000000000000 112.411 > 33 56 Cd 0.75000000000000 0.50000000000000 0.75000000000000 112.411 > 33 57 Cd 0.25000000000000 0.25000000000000 0.00000000000000 112.411 > 33 58 Cd 0.75000000000000 0.25000000000000 0.00000000000000 112.411 > 33 59 Cd 0.25000000000000 0.75000000000000 0.00000000000000 112.411 > 33 60 Cd 0.75000000000000 0.75000000000000 0.00000000000000 112.411 > 33 61 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 > 33 62 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 > 33 63 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 > 33 64 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.6279313 0.0000000 0.0000000 0.0000000 6.6279313 0.0000000 0.0000000 0.0000000 6.6279313-------------------------- Born effective charges -------------------------- 1 S -2.1832613 0.0000000 0.0000000 0.0000000 -2.1832613 0.0000000 0.0000000 0.0000000 -2.1832613 2 Cd 2.1832613 0.0000000 0.0000000 0.0000000 2.1832613 0.0000000 0.0000000 0.0000000 2.1832613----------------------------------------------------------------------------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: 0.00000011 (xyz) 0.00000011 (xyz) 0.00000011 (xzy)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 19:09:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 19:09:38]-------------------------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: F-43m (216)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 2.911970170000000 2.911970170000000 b 2.911970170000000 0.000000000000000 2.911970170000000 c 2.911970170000000 2.911970170000000 0.000000000000000Atomic positions (fractional): 1 S 0.75000000000000 0.75000000000000 0.75000000000000 32.065 2 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411-------------------------------- supercell ---------------------------------Lattice vectors: a 11.647880680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.647880680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.647880680000000Atomic positions (fractional): 1 S 0.12500000000000 0.12500000000000 0.37500000000000 32.065 > 1 2 S 0.62500000000000 0.12500000000000 0.37500000000000 32.065 > 1 3 S 0.12500000000000 0.62500000000000 0.37500000000000 32.065 > 1 4 S 0.62500000000000 0.62500000000000 0.37500000000000 32.065 > 1 5 S 0.12500000000000 0.12500000000000 0.87500000000000 32.065 > 1 6 S 0.62500000000000 0.12500000000000 0.87500000000000 32.065 > 1 7 S 0.12500000000000 0.62500000000000 0.87500000000000 32.065 > 1 8 S 0.62500000000000 0.62500000000000 0.87500000000000 32.065 > 1 9 S 0.12500000000000 0.37500000000000 0.12500000000000 32.065 > 1 10 S 0.62500000000000 0.37500000000000 0.12500000000000 32.065 > 1 11 S 0.12500000000000 0.87500000000000 0.12500000000000 32.065 > 1 12 S 0.62500000000000 0.87500000000000 0.12500000000000 32.065 > 1 13 S 0.12500000000000 0.37500000000000 0.62500000000000 32.065 > 1 14 S 0.62500000000000 0.37500000000000 0.62500000000000 32.065 > 1 15 S 0.12500000000000 0.87500000000000 0.62500000000000 32.065 > 1 16 S 0.62500000000000 0.87500000000000 0.62500000000000 32.065 > 1 17 S 0.37500000000000 0.12500000000000 0.12500000000000 32.065 > 1 18 S 0.87500000000000 0.12500000000000 0.12500000000000 32.065 > 1 19 S 0.37500000000000 0.62500000000000 0.12500000000000 32.065 > 1 20 S 0.87500000000000 0.62500000000000 0.12500000000000 32.065 > 1 21 S 0.37500000000000 0.12500000000000 0.62500000000000 32.065 > 1 22 S 0.87500000000000 0.12500000000000 0.62500000000000 32.065 > 1 23 S 0.37500000000000 0.62500000000000 0.62500000000000 32.065 > 1 24 S 0.87500000000000 0.62500000000000 0.62500000000000 32.065 > 1 25 S 0.37500000000000 0.37500000000000 0.37500000000000 32.065 > 1 26 S 0.87500000000000 0.37500000000000 0.37500000000000 32.065 > 1 27 S 0.37500000000000 0.87500000000000 0.37500000000000 32.065 > 1 28 S 0.87500000000000 0.87500000000000 0.37500000000000 32.065 > 1 29 S 0.37500000000000 0.37500000000000 0.87500000000000 32.065 > 1 30 S 0.87500000000000 0.37500000000000 0.87500000000000 32.065 > 1 31 S 0.37500000000000 0.87500000000000 0.87500000000000 32.065 > 1 32 S 0.87500000000000 0.87500000000000 0.87500000000000 32.065 > 1 33 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 33 34 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 33 35 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 33 36 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 33 37 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 33 38 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 33 39 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 33 40 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 33 41 Cd 0.00000000000000 0.25000000000000 0.25000000000000 112.411 > 33 42 Cd 0.50000000000000 0.25000000000000 0.25000000000000 112.411 > 33 43 Cd 0.00000000000000 0.75000000000000 0.25000000000000 112.411 > 33 44 Cd 0.50000000000000 0.75000000000000 0.25000000000000 112.411 > 33 45 Cd 0.00000000000000 0.25000000000000 0.75000000000000 112.411 > 33 46 Cd 0.50000000000000 0.25000000000000 0.75000000000000 112.411 > 33 47 Cd 0.00000000000000 0.75000000000000 0.75000000000000 112.411 > 33 48 Cd 0.50000000000000 0.75000000000000 0.75000000000000 112.411 > 33 49 Cd 0.25000000000000 0.00000000000000 0.25000000000000 112.411 > 33 50 Cd 0.75000000000000 0.00000000000000 0.25000000000000 112.411 > 33 51 Cd 0.25000000000000 0.50000000000000 0.25000000000000 112.411 > 33 52 Cd 0.75000000000000 0.50000000000000 0.25000000000000 112.411 > 33 53 Cd 0.25000000000000 0.00000000000000 0.75000000000000 112.411 > 33 54 Cd 0.75000000000000 0.00000000000000 0.75000000000000 112.411 > 33 55 Cd 0.25000000000000 0.50000000000000 0.75000000000000 112.411 > 33 56 Cd 0.75000000000000 0.50000000000000 0.75000000000000 112.411 > 33 57 Cd 0.25000000000000 0.25000000000000 0.00000000000000 112.411 > 33 58 Cd 0.75000000000000 0.25000000000000 0.00000000000000 112.411 > 33 59 Cd 0.25000000000000 0.75000000000000 0.00000000000000 112.411 > 33 60 Cd 0.75000000000000 0.75000000000000 0.00000000000000 112.411 > 33 61 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 > 33 62 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 > 33 63 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 > 33 64 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 6.6279313 0.0000000 0.0000000 0.0000000 6.6279313 0.0000000 0.0000000 0.0000000 6.6279313-------------------------- Born effective charges -------------------------- 1 S -2.1832613 0.0000000 0.0000000 0.0000000 -2.1832613 0.0000000 0.0000000 0.0000000 -2.1832613 2 Cd 2.1832613 0.0000000 0.0000000 0.0000000 2.1832613 0.0000000 0.0000000 0.0000000 2.1832613----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000011 (xyz) 0.00000011 (xyz) 0.00000011 (xzy)Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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: 1.13, Number of G-points: 307, Lambda: 0.30Running 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: 1.65e-04 2.72e-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 7.088 ( 0.000 0.000 -0.000) 0.000 7.088 ( -0.000 0.000 0.000) 0.000 7.088 ( 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: 1.65e-04 2.72e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.371 ( -10.308 10.308 10.308) 17.853 0.371 ( -10.308 10.308 10.308) 17.853 0.906 ( -25.747 25.747 25.747) 44.595 7.125 ( -2.110 2.110 2.110) 3.655 7.125 ( -2.110 2.110 2.110) 3.655 8.738 ( -0.969 0.969 0.969) 1.678======================= Grid point 2 (3/120) =======================q-point: ( 0.13 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.694 ( -8.353 8.353 8.353) 14.468 0.694 ( -8.353 8.353 8.353) 14.468 1.749 ( -23.160 23.160 23.160) 40.114 7.224 ( -3.522 3.522 3.522) 6.100 7.224 ( -3.522 3.522 3.522) 6.100 8.784 ( -1.662 1.662 1.662) 2.879======================= Grid point 3 (4/120) =======================q-point: ( 0.20 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.937 ( -5.789 5.789 5.789) 10.026 0.937 ( -5.789 5.789 5.789) 10.026 2.485 ( -19.570 19.570 19.570) 33.897 7.355 ( -3.878 3.878 3.878) 6.716 7.355 ( -3.878 3.878 3.878) 6.716 8.846 ( -1.848 1.848 1.848) 3.201======================= Grid point 4 (5/120) =======================q-point: ( 0.27 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.092 ( -3.313 3.313 3.313) 5.739 1.092 ( -3.313 3.313 3.313) 5.739 3.090 ( -15.628 15.628 15.628) 27.069 7.480 ( -3.297 3.297 3.297) 5.711 7.480 ( -3.297 3.297 3.297) 5.711 8.904 ( -1.462 1.462 1.462) 2.532======================= Grid point 5 (6/120) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.172 ( -1.451 1.451 1.451) 2.513 1.172 ( -1.451 1.451 1.451) 2.513 3.557 ( -11.596 11.596 11.596) 20.085 7.576 ( -2.237 2.237 2.237) 3.875 7.576 ( -2.237 2.237 2.237) 3.875 8.942 ( -0.741 0.741 0.741) 1.284======================= Grid point 6 (7/120) =======================q-point: ( 0.40 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.202 ( -0.408 0.408 0.408) 0.707 1.202 ( -0.408 0.408 0.408) 0.707 3.883 ( -7.293 7.293 7.293) 12.631 7.634 ( -1.180 1.180 1.180) 2.044 7.634 ( -1.180 1.180 1.180) 2.044 8.957 ( -0.142 0.142 0.142) 0.246======================= Grid point 7 (8/120) =======================q-point: ( 0.47 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.208 ( -0.048 0.048 0.048) 0.083 1.208 ( -0.048 0.048 0.048) 0.083 4.053 ( -2.515 2.515 2.515) 4.356 7.659 ( -0.352 0.352 0.352) 0.609 7.659 ( -0.352 0.352 0.352) 0.609 8.957 ( 0.032 -0.032 -0.032) 0.055======================= Grid point 16 (9/120) =======================q-point: ( 0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.498 ( 0.000 -0.000 20.618) 20.618 0.498 ( 0.000 -0.000 20.618) 20.618 0.905 ( 0.000 -0.000 38.963) 38.963 7.152 ( 0.000 -0.000 5.512) 5.512 7.152 ( 0.000 -0.000 5.512) 5.512 8.728 ( 0.000 -0.000 0.622) 0.622======================= Grid point 17 (10/120) =======================q-point: ( 0.13 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.758 ( -2.840 2.840 16.989) 17.458 0.779 ( -1.906 1.906 19.168) 19.357 1.547 ( -16.926 16.926 30.505) 38.775 7.232 ( -0.547 0.547 7.450) 7.490 7.246 ( -1.461 1.461 7.605) 7.881 8.756 ( -1.584 1.584 0.707) 2.350======================= Grid point 18 (11/120) =======================q-point: ( 0.20 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.991 ( -2.410 2.410 12.691) 13.141 1.008 ( 0.198 -0.198 17.291) 17.293 2.270 ( -18.646 18.646 22.781) 34.846 7.343 ( -1.291 1.291 7.826) 8.036 7.382 ( -1.989 1.989 8.589) 9.037 8.810 ( -2.298 2.298 0.606) 3.305======================= Grid point 19 (12/120) =======================q-point: ( 0.27 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.153 ( -0.872 0.872 9.045) 9.128 1.165 ( 1.854 -1.854 14.379) 14.616 2.901 ( -16.361 16.361 17.141) 28.795 7.460 ( -1.335 1.335 7.072) 7.320 7.521 ( -1.444 1.444 8.373) 8.618 8.870 ( -2.333 2.333 0.308) 3.313======================= Grid point 20 (13/120) =======================q-point: ( 0.33 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.241 ( 0.753 -0.753 6.382) 6.471 1.256 ( 3.262 -3.262 11.953) 12.812 3.407 ( -13.029 13.029 12.354) 22.184 7.560 ( -0.861 0.861 5.954) 6.077 7.630 ( -0.208 0.208 7.199) 7.205 8.918 ( -1.717 1.717 -0.024) 2.428======================= Grid point 21 (14/120) =======================q-point: ( 0.40 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.272 ( 1.931 -1.931 4.660) 5.401 1.298 ( 4.088 -4.088 10.584) 12.060 3.778 ( -9.161 9.161 7.794) 15.119 7.636 ( -0.150 0.150 5.255) 5.259 7.693 ( 1.085 -1.085 5.455) 5.666 8.946 ( -0.834 0.834 -0.186) 1.194======================= Grid point 22 (15/120) =======================q-point: ( 0.47 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.267 ( 2.447 -2.447 3.526) 4.940 1.320 ( 4.342 -4.342 10.354) 12.038 4.000 ( -4.693 4.693 2.988) 7.278 7.689 ( 0.705 -0.705 5.317) 5.410 7.708 ( 1.927 -1.927 3.479) 4.419 8.955 ( -0.209 0.209 -0.111) 0.316======================= Grid point 23 (16/120) =======================q-point: (-0.47 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.246 ( 2.375 -2.375 2.505) 4.190 1.341 ( 4.459 -4.459 10.998) 12.677 4.056 ( 0.236 -0.236 -2.087) 2.114 7.688 ( 2.213 -2.213 1.474) 3.460 7.725 ( 1.806 -1.806 5.873) 6.405 8.957 ( -0.021 0.021 -0.081) 0.086======================= Grid point 24 (17/120) =======================q-point: (-0.40 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.216 ( 2.090 -2.090 1.209) 3.194 1.365 ( 5.042 -5.042 12.022) 13.978 3.942 ( 5.124 -5.124 -6.985) 10.065 7.643 ( 2.234 -2.234 -0.432) 3.188 7.738 ( 3.294 -3.294 6.286) 7.824 8.954 ( 0.022 -0.022 -0.558) 0.559======================= Grid point 25 (18/120) =======================q-point: (-0.33 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.173 ( 2.168 -2.168 -0.518) 3.109 1.378 ( 6.524 -6.524 12.934) 15.888 3.667 ( 9.594 -9.594 -11.302) 17.659 7.576 ( 2.395 -2.395 -2.054) 3.961 7.713 ( 5.108 -5.108 5.985) 9.380 8.939 ( 0.252 -0.252 -1.613) 1.652======================= Grid point 26 (19/120) =======================q-point: (-0.27 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.097 ( 3.106 -3.106 -2.531) 5.069 1.353 ( 8.995 -8.995 13.474) 18.530 3.249 ( 13.764 -13.764 -14.965) 24.553 7.486 ( 2.879 -2.879 -3.086) 5.109 7.638 ( 6.838 -6.838 4.800) 10.796 8.904 ( 0.674 -0.674 -2.647) 2.813======================= Grid point 27 (20/120) =======================q-point: (-0.20 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.966 ( 5.049 -5.049 -4.269) 8.319 1.268 ( 12.174 -12.174 13.667) 21.982 2.697 ( 17.995 -17.995 -17.721) 31.011 7.376 ( 3.479 -3.479 -3.177) 5.857 7.513 ( 7.809 -7.809 3.038) 11.454 8.851 ( 1.078 -1.078 -2.855) 3.236======================= Grid point 28 (21/120) =======================q-point: (-0.13 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.768 ( 7.719 -7.719 -4.447) 11.787 1.106 ( 15.269 -15.269 12.831) 25.118 2.028 ( 22.525 -22.525 -17.444) 36.318 7.261 ( 3.718 -3.718 -2.118) 5.669 7.361 ( 7.409 -7.409 1.284) 10.556 8.795 ( 1.297 -1.297 -1.879) 2.626======================= Grid point 29 (22/120) =======================q-point: (-0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.528 ( 10.262 -10.262 0.000) 14.513 0.834 ( 16.945 -16.945 0.000) 23.964 1.324 ( 27.058 -27.058 0.000) 38.266 7.168 ( 3.172 -3.172 0.000) 4.485 7.217 ( 5.517 -5.517 0.000) 7.803 8.754 ( 1.244 -1.244 0.000) 1.760======================= Grid point 32 (23/120) =======================q-point: ( 0.13 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.923 ( 0.000 -0.000 16.185) 16.185 0.923 ( 0.000 -0.000 16.185) 16.185 1.772 ( 0.000 -0.000 36.456) 36.456 7.330 ( 0.000 -0.000 9.677) 9.677 7.330 ( 0.000 -0.000 9.677) 9.677 8.745 ( 0.000 -0.000 0.746) 0.746======================= Grid point 33 (24/120) =======================q-point: ( 0.20 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.104 ( -0.873 0.873 12.863) 12.922 1.156 ( -3.766 3.766 13.580) 14.587 2.264 ( -7.810 7.810 31.315) 33.206 7.445 ( 0.224 -0.224 10.734) 10.738 7.459 ( -0.915 0.915 10.623) 10.701 8.770 ( -1.436 1.436 0.379) 2.065======================= Grid point 34 (25/120) =======================q-point: ( 0.27 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.247 ( -0.402 0.402 9.420) 9.437 1.363 ( -0.831 0.831 12.930) 12.983 2.802 ( -11.010 11.010 23.510) 28.199 7.560 ( 0.559 -0.559 10.622) 10.651 7.603 ( -0.862 0.862 10.355) 10.426 8.815 ( -2.286 2.286 -0.144) 3.236======================= Grid point 35 (26/120) =======================q-point: ( 0.33 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.337 ( 0.670 -0.670 6.841) 6.906 1.490 ( 2.449 -2.449 12.792) 13.252 3.285 ( -10.879 10.879 16.510) 22.568 7.658 ( 1.055 -1.055 9.783) 9.896 7.725 ( 0.135 -0.135 9.128) 9.130 8.867 ( -2.440 2.440 -0.459) 3.481======================= Grid point 36 (27/120) =======================q-point: ( 0.40 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.376 ( 1.833 -1.833 5.306) 5.906 1.553 ( 4.596 -4.596 12.692) 14.259 3.667 ( -8.837 8.837 10.565) 16.364 7.737 ( 1.444 -1.444 9.079) 9.305 7.799 ( 1.630 -1.630 7.346) 7.700 8.911 ( -1.880 1.880 -0.483) 2.703======================= Grid point 37 (28/120) =======================q-point: ( 0.47 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.379 ( 2.801 -2.801 4.498) 5.994 1.581 ( 5.444 -5.444 12.809) 14.945 3.923 ( -5.490 5.490 5.066) 9.270 7.803 ( 1.747 -1.747 9.037) 9.368 7.818 ( 3.019 -3.019 5.359) 6.852 8.940 ( -1.025 1.025 -0.353) 1.492======================= Grid point 38 (29/120) =======================q-point: ( 0.53 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.355 ( 3.432 -3.432 3.889) 6.219 1.606 ( 5.340 -5.340 13.250) 15.251 4.028 ( -1.171 1.171 -0.290) 1.681 7.788 ( 3.869 -3.869 3.373) 6.428 7.864 ( 2.283 -2.283 9.495) 10.029 8.951 ( -0.338 0.338 -0.418) 0.636======================= Grid point 39 (30/120) =======================q-point: (-0.40 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.312 ( 3.719 -3.719 3.021) 6.066 1.642 ( 5.064 -5.064 13.926) 15.659 3.968 ( 3.569 -3.569 -5.206) 7.252 7.723 ( 4.115 -4.115 1.509) 6.012 7.911 ( 3.396 -3.396 9.795) 10.908 8.946 ( 0.067 -0.067 -1.092) 1.096======================= Grid point 40 (31/120) =======================q-point: (-0.33 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.253 ( 3.870 -3.870 1.706) 5.732 1.687 ( 5.463 -5.463 14.451) 16.387 3.750 ( 8.167 -8.167 -9.112) 14.712 7.638 ( 4.014 -4.014 -0.058) 5.677 7.924 ( 5.191 -5.191 9.168) 11.745 8.922 ( 0.301 -0.301 -2.278) 2.318======================= Grid point 41 (32/120) =======================q-point: (-0.27 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.171 ( 4.273 -4.273 0.163) 6.045 1.711 ( 6.935 -6.935 13.988) 17.083 3.394 ( 12.502 -12.502 -11.348) 21.009 7.541 ( 3.908 -3.908 -1.034) 5.622 7.875 ( 7.299 -7.299 7.043) 12.496 8.882 ( 0.443 -0.443 -2.991) 3.056======================= Grid point 42 (33/120) =======================q-point: (-0.20 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.058 ( 5.248 -5.248 -0.859) 7.471 1.673 ( 9.201 -9.201 10.672) 16.828 2.931 ( 16.838 -16.838 -10.124) 25.876 7.438 ( 3.950 -3.950 -1.081) 5.690 7.750 ( 8.845 -8.845 3.532) 12.998 8.839 ( 0.615 -0.615 -2.154) 2.323======================= Grid point 43 (34/120) =======================q-point: (-0.13 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.914 ( 6.694 -6.694 0.000) 9.467 1.503 ( 11.870 -11.870 0.000) 16.787 2.427 ( 20.894 -20.894 0.000) 29.549 7.339 ( 3.998 -3.998 0.000) 5.655 7.562 ( 8.964 -8.964 0.000) 12.676 8.809 ( 0.935 -0.935 0.000) 1.322======================= Grid point 48 (35/120) =======================q-point: ( 0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.232 ( 0.000 -0.000 10.737) 10.737 1.232 ( 0.000 -0.000 10.737) 10.737 2.564 ( 0.000 -0.000 32.564) 32.564 7.577 ( 0.000 -0.000 11.534) 11.534 7.577 ( 0.000 -0.000 11.534) 11.534 8.757 ( 0.000 -0.000 0.153) 0.153======================= Grid point 49 (36/120) =======================q-point: ( 0.27 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.342 ( -0.162 0.162 7.980) 7.983 1.403 ( -4.615 4.615 8.140) 10.434 2.954 ( -2.890 2.890 28.486) 28.778 7.703 ( 0.584 -0.584 11.425) 11.455 7.714 ( -0.323 0.323 11.239) 11.248 8.770 ( -1.250 1.250 -0.403) 1.813======================= Grid point 50 (37/120) =======================q-point: ( 0.33 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.420 ( 0.199 -0.199 5.735) 5.742 1.592 ( -3.687 3.687 7.211) 8.899 3.331 ( -4.413 4.413 22.267) 23.126 7.808 ( 1.342 -1.342 10.731) 10.897 7.839 ( 0.196 -0.196 9.995) 9.999 8.804 ( -2.255 2.255 -0.807) 3.290======================= Grid point 51 (38/120) =======================q-point: ( 0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.465 ( 0.890 -0.890 4.417) 4.593 1.727 ( -0.587 0.587 7.801) 7.845 3.655 ( -4.750 4.750 15.515) 16.907 7.889 ( 1.874 -1.874 10.077) 10.419 7.926 ( 1.461 -1.461 8.210) 8.466 8.851 ( -2.606 2.606 -0.877) 3.789======================= Grid point 52 (39/120) =======================q-point: ( 0.47 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.481 ( 1.784 -1.784 3.834) 4.590 1.803 ( 2.068 -2.068 8.822) 9.294 3.893 ( -3.585 3.585 9.015) 10.343 7.957 ( 3.055 -3.055 6.239) 7.589 7.959 ( 1.964 -1.964 9.986) 10.365 8.897 ( -2.140 2.140 -0.822) 3.136======================= Grid point 53 (40/120) =======================q-point: ( 0.53 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.471 ( 2.758 -2.758 3.492) 5.235 1.844 ( 3.308 -3.308 9.675) 10.747 4.015 ( -0.890 0.890 3.082) 3.329 7.931 ( 4.452 -4.452 4.290) 7.619 8.030 ( 1.995 -1.995 10.280) 10.660 8.926 ( -1.225 1.225 -0.983) 1.992======================= Grid point 54 (41/120) =======================q-point: (-0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.435 ( 3.647 -3.647 2.936) 5.935 1.881 ( 3.291 -3.291 10.104) 11.124 4.000 ( 2.915 -2.915 -1.813) 4.503 7.857 ( 5.260 -5.260 2.478) 7.840 8.098 ( 2.525 -2.525 10.199) 10.806 8.929 ( -0.278 0.278 -1.628) 1.674======================= Grid point 55 (42/120) =======================q-point: (-0.33 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.372 ( 4.316 -4.316 1.967) 6.413 1.924 ( 2.952 -2.952 9.638) 10.503 3.844 ( 7.146 -7.146 -4.888) 11.226 7.753 ( 5.383 -5.383 0.962) 7.674 8.136 ( 3.918 -3.918 8.768) 10.372 8.903 ( 0.399 -0.399 -2.429) 2.494======================= Grid point 56 (43/120) =======================q-point: (-0.27 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.283 ( 4.757 -4.757 0.759) 6.770 1.952 ( 3.419 -3.419 7.009) 8.515 3.573 ( 11.243 -11.243 -4.964) 16.657 7.638 ( 5.012 -5.012 0.025) 7.089 8.104 ( 6.082 -6.082 5.121) 10.010 8.863 ( 0.575 -0.575 -2.081) 2.234======================= Grid point 57 (44/120) =======================q-point: (-0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.174 ( 5.064 -5.064 0.000) 7.161 1.899 ( 5.449 -5.449 0.000) 7.706 3.239 ( 14.729 -14.729 0.000) 20.830 7.529 ( 4.461 -4.461 0.000) 6.308 7.970 ( 8.101 -8.101 0.000) 11.456 8.838 ( 0.489 -0.489 0.000) 0.692======================= Grid point 64 (45/120) =======================q-point: ( 0.27 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.419 ( 0.000 -0.000 5.832) 5.832 1.419 ( 0.000 -0.000 5.832) 5.832 3.254 ( 0.000 -0.000 27.496) 27.496 7.839 ( 0.000 -0.000 10.947) 10.947 7.839 ( 0.000 -0.000 10.947) 10.947 8.748 ( -0.000 0.000 -0.934) 0.934======================= Grid point 65 (46/120) =======================q-point: ( 0.33 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.476 ( -0.101 0.101 3.959) 3.961 1.538 ( -4.969 4.969 3.907) 8.040 3.553 ( -0.300 0.300 23.629) 23.633 7.951 ( 0.662 -0.662 9.963) 10.007 7.957 ( 0.155 -0.155 9.730) 9.732 8.750 ( -1.314 1.314 -1.376) 2.313======================= Grid point 66 (47/120) =======================q-point: ( 0.40 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.516 ( -0.026 0.026 2.864) 2.864 1.707 ( -5.708 5.708 3.216) 8.690 3.800 ( -0.187 0.187 18.308) 18.310 8.037 ( 1.258 -1.258 9.039) 9.213 8.048 ( 0.959 -0.959 7.982) 8.096 8.778 ( -2.503 2.503 -1.448) 3.824======================= Grid point 67 (48/120) =======================q-point: ( 0.47 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.543 ( 0.404 -0.404 2.461) 2.526 1.856 ( -3.585 3.585 3.785) 6.327 3.977 ( 0.103 -0.103 12.227) 12.228 8.091 ( 2.334 -2.334 6.052) 6.893 8.107 ( 1.374 -1.374 8.667) 8.883 8.825 ( -2.904 2.904 -1.391) 4.336======================= Grid point 68 (49/120) =======================q-point: ( 0.53 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.551 ( 1.265 -1.265 2.288) 2.904 1.956 ( -0.963 0.963 4.682) 4.876 4.070 ( 1.083 -1.083 6.229) 6.415 8.078 ( 3.936 -3.936 4.149) 6.942 8.177 ( 1.151 -1.151 8.592) 8.745 8.871 ( -2.338 2.338 -1.501) 3.631======================= Grid point 69 (50/120) =======================q-point: (-0.40 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.534 ( 2.426 -2.426 1.892) 3.917 2.013 ( 0.631 -0.631 4.969) 5.049 4.066 ( 3.114 -3.114 1.414) 4.625 8.008 ( 5.286 -5.286 2.387) 7.848 8.246 ( 1.204 -1.204 7.805) 7.989 8.893 ( -1.171 1.171 -1.773) 2.426======================= Grid point 70 (51/120) =======================q-point: (-0.33 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.482 ( 3.597 -3.597 1.080) 5.201 2.044 ( 1.057 -1.057 3.786) 4.070 3.963 ( 5.974 -5.974 -1.034) 8.511 7.896 ( 5.972 -5.972 0.914) 8.495 8.287 ( 2.063 -2.063 5.101) 5.877 8.885 ( 0.037 -0.037 -1.598) 1.599======================= Grid point 71 (52/120) =======================q-point: (-0.27 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.395 ( 4.467 -4.467 0.000) 6.318 2.042 ( 1.474 -1.474 0.000) 2.084 3.781 ( 8.975 -8.975 0.000) 12.692 7.764 ( 5.828 -5.828 0.000) 8.242 8.251 ( 3.926 -3.926 0.000) 5.552 8.865 ( 0.632 -0.632 0.000) 0.894======================= Grid point 80 (53/120) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.510 ( 0.000 -0.000 2.338) 2.338 1.510 ( 0.000 -0.000 2.338) 2.338 3.814 ( 0.000 -0.000 21.251) 21.251 8.065 ( 0.000 -0.000 8.574) 8.574 8.065 ( 0.000 -0.000 8.574) 8.574 8.715 ( -0.000 0.000 -1.890) 1.890======================= Grid point 81 (54/120) =======================q-point: ( 0.40 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.534 ( -0.368 0.368 1.388) 1.483 1.594 ( -5.221 5.221 1.295) 7.496 4.023 ( 1.115 -1.115 17.129) 17.202 8.149 ( 0.445 -0.445 7.029) 7.057 8.149 ( 0.443 -0.443 7.058) 7.086 8.710 ( -1.552 1.552 -1.950) 2.936======================= Grid point 82 (55/120) =======================q-point: ( 0.47 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.560 ( -0.570 0.570 1.110) 1.371 1.753 ( -6.901 6.901 1.087) 9.820 4.151 ( 2.261 -2.261 12.051) 12.468 8.198 ( 1.386 -1.386 5.031) 5.399 8.214 ( 0.509 -0.509 6.269) 6.310 8.740 ( -2.782 2.782 -1.736) 4.300======================= Grid point 83 (56/120) =======================q-point: ( 0.53 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.582 ( -0.188 0.188 1.060) 1.093 1.913 ( -5.422 5.422 1.428) 7.800 4.197 ( 3.067 -3.067 6.699) 7.980 8.198 ( 2.776 -2.776 3.176) 5.049 8.274 ( 0.209 -0.209 5.557) 5.565 8.790 ( -3.020 3.020 -1.548) 4.543======================= Grid point 84 (57/120) =======================q-point: ( 0.60 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.586 ( 0.850 -0.850 0.758) 1.421 2.024 ( -2.758 2.758 1.426) 4.152 4.169 ( 3.759 -3.759 2.214) 5.759 8.142 ( 4.329 -4.329 1.451) 6.292 8.327 ( 0.056 -0.056 3.825) 3.826 8.836 ( -2.254 2.254 -1.143) 3.387======================= Grid point 85 (58/120) =======================q-point: (-0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.556 ( 2.263 -2.263 0.000) 3.200 2.070 ( -0.522 0.522 0.000) 0.738 4.082 ( 4.718 -4.718 0.000) 6.672 8.036 ( 5.554 -5.554 0.000) 7.855 8.345 ( 0.607 -0.607 0.000) 0.859 8.866 ( -0.984 0.984 0.000) 1.392======================= Grid point 96 (59/120) =======================q-point: ( 0.40 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.539 ( 0.000 -0.000 0.489) 0.489 1.539 ( 0.000 -0.000 0.489) 0.489 4.216 ( 0.000 -0.000 13.657) 13.657 8.225 ( 0.000 -0.000 5.310) 5.310 8.225 ( 0.000 -0.000 5.310) 5.310 8.669 ( -0.000 0.000 -1.968) 1.968======================= Grid point 97 (60/120) =======================q-point: ( 0.47 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.550 ( -0.687 0.687 0.244) 1.002 1.609 ( -5.442 5.442 0.187) 7.698 4.326 ( 1.880 -1.880 9.096) 9.476 8.269 ( 0.595 -0.595 3.515) 3.614 8.276 ( -0.031 0.031 3.799) 3.799 8.668 ( -1.684 1.684 -1.532) 2.832======================= Grid point 98 (61/120) =======================q-point: ( 0.53 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.574 ( -0.985 0.985 0.255) 1.416 1.767 ( -7.482 7.482 0.217) 10.583 4.340 ( 3.433 -3.433 4.212) 6.427 8.275 ( 1.557 -1.557 1.705) 2.785 8.316 ( -0.352 0.352 2.403) 2.454 8.707 ( -2.792 2.792 -0.928) 4.056======================= Grid point 99 (62/120) =======================q-point: (-0.40 -0.60 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.594 ( -0.441 0.441 0.000) 0.624 1.928 ( -6.024 6.024 0.000) 8.520 4.275 ( 4.067 -4.067 0.000) 5.752 8.234 ( 2.903 -2.903 0.000) 4.106 8.342 ( -0.470 0.470 0.000) 0.664 8.768 ( -2.945 2.945 0.000) 4.165======================= Grid point 113 (63/120) =======================q-point: ( 0.47 0.47 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.542 ( -0.000 0.000 -0.014) 0.014 1.542 ( -0.000 0.000 -0.014) 0.014 4.429 ( 0.000 -0.000 4.749) 4.749 8.306 ( 0.000 -0.000 1.780) 1.780 8.306 ( 0.000 -0.000 1.780) 1.780 8.634 ( -0.000 0.000 -0.850) 0.850======================= Grid point 114 (64/120) =======================q-point: (-0.47 -0.53 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.552 ( -0.826 0.826 0.000) 1.168 1.610 ( -5.538 5.538 0.000) 7.831 4.431 ( 2.135 -2.135 0.000) 3.019 8.309 ( 0.634 -0.634 0.000) 0.896 8.320 ( -0.324 0.324 0.000) 0.458 8.649 ( -1.662 1.662 0.000) 2.350======================= Grid point 262 (65/120) =======================q-point: ( 0.20 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.868 ( 0.000 -2.205 16.098) 16.248 1.169 ( 0.000 16.179 12.501) 20.446 1.986 ( 0.000 16.374 29.772) 33.977 7.306 ( 0.000 -0.799 8.458) 8.496 7.393 ( 0.000 5.373 9.534) 10.944 8.775 ( 0.000 1.897 0.610) 1.992======================= Grid point 263 (66/120) =======================q-point: ( 0.27 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.032 ( -3.018 -2.551 13.082) 13.666 1.409 ( 9.536 13.120 10.781) 19.476 2.553 ( -11.254 15.645 23.271) 30.215 7.405 ( -1.666 -0.903 8.417) 8.628 7.565 ( 2.375 6.823 10.080) 12.402 8.812 ( -1.917 1.750 0.289) 2.611======================= Grid point 264 (67/120) =======================q-point: ( 0.33 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.165 ( -2.357 -3.359 10.579) 11.347 1.521 ( 12.818 9.116 9.572) 18.412 3.094 ( -13.108 13.494 16.878) 25.274 7.509 ( -2.128 -1.101 7.822) 8.181 7.713 ( 5.031 6.550 9.226) 12.383 8.861 ( -2.907 1.501 -0.030) 3.272======================= Grid point 265 (68/120) =======================q-point: ( 0.40 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.252 ( -0.486 -3.511 8.801) 9.488 1.555 ( 13.494 5.603 8.535) 16.921 3.536 ( -11.354 10.462 11.498) 19.251 7.604 ( -1.538 -1.059 7.162) 7.402 7.805 ( 7.042 4.937 7.521) 11.425 8.907 ( -2.564 1.108 -0.176) 2.799======================= Grid point 266 (69/120) =======================q-point: ( 0.47 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.302 ( 1.595 -2.719 7.412) 8.055 1.547 ( 12.902 2.917 8.407) 15.673 3.850 ( -8.011 6.743 6.484) 12.316 7.684 ( -0.274 -0.770 6.718) 6.767 7.839 ( 8.012 2.897 5.750) 10.279 8.939 ( -1.461 0.617 -0.166) 1.595======================= Grid point 267 (70/120) =======================q-point: ( 0.53 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.325 ( 3.677 -1.047 5.763) 6.916 1.530 ( 11.426 0.907 9.543) 14.914 4.015 ( -3.613 2.351 1.395) 4.531 7.742 ( 1.746 -0.415 5.673) 5.950 7.830 ( 7.663 1.066 5.135) 9.286 8.952 ( -0.526 0.184 -0.167) 0.581======================= Grid point 278 (71/120) =======================q-point: ( 0.27 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.198 ( 0.000 -2.684 12.271) 12.561 1.405 ( 0.000 12.783 8.057) 15.111 2.660 ( 0.000 8.116 28.627) 29.756 7.533 ( 0.000 -3.040 10.919) 11.334 7.635 ( 0.000 4.829 11.145) 12.146 8.782 ( 0.000 1.786 0.000) 1.786======================= Grid point 279 (72/120) =======================q-point: ( 0.33 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.308 ( -1.115 -2.699 10.440) 10.841 1.598 ( 3.761 10.548 5.995) 12.702 3.084 ( -5.375 8.243 22.762) 24.798 7.626 ( -1.276 -3.624 10.489) 11.171 7.803 ( 3.086 5.657 10.315) 12.163 8.811 ( -1.762 1.879 -0.380) 2.604======================= Grid point 280 (73/120) =======================q-point: ( 0.40 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.392 ( 0.372 -2.413 8.504) 8.848 1.703 ( 6.432 5.829 6.496) 10.842 3.473 ( -7.234 7.678 16.123) 19.267 7.716 ( -1.269 -3.610 9.837) 10.555 7.920 ( 6.034 4.767 8.657) 11.579 8.855 ( -2.757 1.893 -0.509) 3.383======================= Grid point 281 (74/120) =======================q-point: ( 0.47 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.440 ( 2.488 -1.716 6.844) 7.482 1.745 ( 7.644 1.627 7.954) 11.151 3.781 ( -6.380 5.887 9.887) 13.157 7.797 ( -0.381 -3.081 9.221) 9.729 7.973 ( 7.837 2.859 6.987) 10.882 8.900 ( -2.454 1.574 -0.472) 2.953======================= Grid point 282 (75/120) =======================q-point: ( 0.53 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.454 ( 4.608 -0.846 5.463) 7.197 1.759 ( 7.555 -1.010 9.551) 12.220 3.970 ( -3.561 2.867 4.102) 6.142 7.858 ( 1.732 -2.501 7.615) 8.200 7.979 ( 7.707 0.921 6.832) 10.340 8.932 ( -1.480 0.899 -0.541) 1.814======================= Grid point 283 (76/120) =======================q-point: (-0.40 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.441 ( 6.513 -0.011 4.213) 7.757 1.775 ( 6.491 -2.284 10.781) 12.790 4.015 ( 0.651 -0.993 -1.102) 1.620 7.851 ( 6.145 -1.841 3.499) 7.307 8.000 ( 4.801 -0.999 9.403) 10.605 8.941 ( -0.616 0.094 -1.017) 1.192======================= Grid point 284 (77/120) =======================q-point: (-0.33 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.402 ( 8.057 0.703 2.878) 8.585 1.805 ( 5.079 -3.254 11.314) 12.822 3.908 ( 5.613 -4.972 -5.181) 9.114 7.776 ( 7.655 -1.422 1.246) 7.886 8.038 ( 4.787 -2.746 9.667) 11.131 8.924 ( -0.119 -0.610 -1.983) 2.079======================= Grid point 285 (78/120) =======================q-point: (-0.27 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.338 ( 9.271 1.225 1.368) 9.451 1.834 ( 4.075 -5.057 10.650) 12.474 3.663 ( 10.854 -8.439 -7.373) 15.601 7.680 ( 7.950 -0.773 -0.056) 7.988 8.034 ( 6.408 -4.899 7.937) 11.316 8.887 ( 0.043 -0.999 -2.753) 2.929======================= Grid point 286 (79/120) =======================q-point: (-0.20 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.249 ( 10.382 1.441 0.052) 10.481 1.822 ( 4.056 -8.081 7.546) 11.777 3.312 ( 16.249 -11.165 -6.435) 20.739 7.579 ( 8.094 -0.059 -0.564) 8.114 7.952 ( 8.491 -6.937 4.294) 11.776 8.845 ( 0.013 -1.075 -2.087) 2.347======================= Grid point 287 (80/120) =======================q-point: (-0.13 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.138 ( 11.625 1.500 -0.000) 11.722 1.703 ( 5.766 -11.575 0.000) 12.932 2.913 ( 21.176 -13.302 -0.000) 25.008 7.484 ( 8.290 0.489 -0.000) 8.304 7.784 ( 9.983 -7.759 -0.000) 12.644 8.819 ( 0.077 -1.240 0.000) 1.243======================= Grid point 294 (81/120) =======================q-point: ( 0.33 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.423 ( 0.000 -0.088 7.376) 7.376 1.543 ( 0.000 9.582 4.172) 10.451 3.280 ( 0.000 2.533 25.222) 25.349 7.787 ( 0.000 -3.872 10.925) 11.591 7.885 ( 0.000 3.852 10.365) 11.058 8.773 ( 0.000 1.814 -0.834) 1.997======================= Grid point 295 (82/120) =======================q-point: ( 0.40 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.496 ( 1.445 0.706 5.854) 6.071 1.699 ( -1.411 8.353 3.220) 9.062 3.578 ( -1.757 2.179 20.013) 20.208 7.867 ( -0.867 -4.298 10.241) 11.140 8.023 ( 3.172 4.065 8.633) 10.056 8.795 ( -1.704 2.270 -0.992) 3.007======================= Grid point 296 (83/120) =======================q-point: ( 0.47 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.540 ( 2.996 1.218 4.462) 5.511 1.828 ( -0.029 4.614 4.499) 6.445 3.820 ( -2.453 1.798 13.827) 14.158 7.942 ( -0.537 -3.907 9.513) 10.298 8.100 ( 5.723 2.850 6.925) 9.425 8.838 ( -2.699 2.457 -0.961) 3.774======================= Grid point 297 (84/120) =======================q-point: ( 0.53 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.558 ( 4.382 1.228 3.728) 5.883 1.909 ( 2.050 1.206 6.059) 6.509 3.983 ( -1.685 0.682 7.587) 7.801 8.000 ( 1.357 -3.248 7.817) 8.573 8.127 ( 6.144 1.104 6.676) 9.140 8.883 ( -2.446 1.979 -1.074) 3.325======================= Grid point 298 (85/120) =======================q-point: ( 0.60 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.552 ( 5.900 0.968 3.144) 6.755 1.954 ( 3.065 -0.881 6.977) 7.671 4.041 ( 0.765 -1.451 2.147) 2.702 7.992 ( 5.769 -2.878 4.020) 7.598 8.162 ( 3.498 -0.468 8.593) 9.289 8.909 ( -1.505 0.928 -1.503) 2.321======================= Grid point 299 (86/120) =======================q-point: (-0.33 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.516 ( 7.457 0.694 2.278) 7.828 1.983 ( 2.590 -2.006 6.781) 7.531 3.980 ( 4.601 -4.232 -1.587) 6.450 7.910 ( 7.885 -2.909 1.763) 8.587 8.214 ( 2.967 -1.735 8.153) 8.847 8.903 ( -0.473 -0.245 -2.074) 2.141======================= Grid point 300 (87/120) =======================q-point: (-0.27 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.449 ( 8.838 0.603 1.100) 8.926 2.000 ( 1.411 -3.257 4.812) 5.979 3.810 ( 9.153 -6.989 -2.648) 11.817 7.797 ( 8.461 -2.433 0.476) 8.817 8.223 ( 4.212 -3.573 5.111) 7.525 8.873 ( 0.191 -0.974 -1.859) 2.108======================= Grid point 301 (88/120) =======================q-point: (-0.20 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.355 ( 9.857 0.784 -0.000) 9.888 1.968 ( 1.249 -5.447 0.000) 5.588 3.567 ( 13.493 -9.254 -0.000) 16.361 7.680 ( 8.390 -1.368 -0.000) 8.501 8.139 ( 6.445 -5.705 -0.000) 8.607 8.846 ( 0.221 -1.055 0.000) 1.078======================= Grid point 310 (89/120) =======================q-point: ( 0.40 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.541 ( 0.000 2.275 3.136) 3.874 1.609 ( 0.000 7.930 1.954) 8.168 3.800 ( 0.000 -0.947 19.931) 19.953 8.019 ( 0.000 -3.492 9.072) 9.721 8.097 ( 0.000 2.649 7.953) 8.382 8.744 ( 0.000 2.231 -1.612) 2.752======================= Grid point 311 (90/120) =======================q-point: ( 0.47 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.584 ( 2.662 3.192 2.256) 4.729 1.757 ( -4.120 8.211 1.863) 9.374 3.982 ( 0.199 -2.052 14.949) 15.091 8.081 ( -0.430 -3.417 8.195) 8.890 8.192 ( 2.600 2.469 6.040) 7.024 8.766 ( -1.743 2.898 -1.527) 3.710======================= Grid point 312 (91/120) =======================q-point: ( 0.53 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.610 ( 3.502 3.218 2.010) 5.163 1.908 ( -2.959 6.072 2.501) 7.202 4.089 ( 0.565 -2.773 9.334) 9.754 8.132 ( 0.782 -2.867 6.570) 7.210 8.238 ( 3.714 1.409 5.291) 6.616 8.809 ( -2.666 2.919 -1.504) 4.229======================= Grid point 313 (92/120) =======================q-point: ( 0.60 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.620 ( 4.648 2.643 1.761) 5.629 2.013 ( -0.619 3.117 3.013) 4.379 4.119 ( 1.499 -3.453 4.119) 5.580 8.128 ( 4.476 -2.760 3.397) 6.260 8.279 ( 2.016 0.349 5.964) 6.305 8.851 ( -2.366 2.069 -1.600) 3.527======================= Grid point 314 (93/120) =======================q-point: (-0.33 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.600 ( 6.134 1.735 1.077) 6.465 2.064 ( 0.845 0.596 2.470) 2.677 4.072 ( 3.456 -4.427 0.628) 5.651 8.052 ( 7.067 -3.274 1.264) 7.890 8.323 ( 1.314 -0.453 4.322) 4.540 8.871 ( -1.306 0.702 -1.329) 1.991======================= Grid point 315 (94/120) =======================q-point: (-0.27 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.543 ( 7.640 0.917 -0.000) 7.695 2.064 ( 1.033 -1.355 0.000) 1.704 3.959 ( 6.308 -5.677 -0.000) 8.486 7.931 ( 8.266 -3.319 -0.000) 8.908 8.319 ( 2.170 -1.788 -0.000) 2.812 8.871 ( -0.225 -0.486 0.000) 0.535======================= Grid point 326 (95/120) =======================q-point: ( 0.47 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.582 ( 0.000 3.377 0.834) 3.478 1.639 ( 0.000 8.051 0.697) 8.081 4.179 ( 0.000 -3.031 12.917) 13.268 8.194 ( 0.000 -2.342 5.999) 6.440 8.244 ( 0.000 1.609 4.906) 5.164 8.703 ( 0.000 2.695 -1.808) 3.245======================= Grid point 327 (96/120) =======================q-point: ( 0.53 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.616 ( 2.633 4.366 0.802) 5.161 1.785 ( -4.846 9.190 0.643) 10.410 4.248 ( 1.200 -4.587 8.013) 9.311 8.229 ( 0.250 -2.053 4.425) 4.884 8.301 ( 1.416 1.532 3.518) 4.090 8.730 ( -1.728 3.238 -1.486) 3.960======================= Grid point 328 (97/120) =======================q-point: ( 0.60 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.640 ( 3.479 4.175 0.647) 5.473 1.944 ( -3.974 7.438 0.720) 8.463 4.236 ( 2.019 -5.249 3.286) 6.513 8.228 ( 2.592 -2.085 1.948) 3.855 8.337 ( 1.028 1.131 2.701) 3.103 8.777 ( -2.554 2.953 -1.016) 4.034======================= Grid point 329 (98/120) =======================q-point: (-0.33 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.640 ( 4.684 3.118 -0.000) 5.627 2.047 ( -1.419 4.075 -0.000) 4.315 4.167 ( 2.617 -5.018 0.000) 5.660 8.166 ( 5.233 -2.755 -0.000) 5.914 8.356 ( 0.611 0.561 -0.000) 0.830 8.827 ( -2.239 1.954 0.000) 2.972======================= Grid point 342 (99/120) =======================q-point: ( 0.53 0.47 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.592 ( 0.000 3.988 0.194) 3.993 1.646 ( -0.000 8.389 0.034) 8.389 4.381 ( -0.000 -4.062 4.498) 6.061 8.287 ( 0.000 -1.416 2.035) 2.479 8.321 ( -0.000 1.266 1.789) 2.192 8.670 ( 0.000 2.782 -0.884) 2.919======================= Grid point 343 (100/120) =======================q-point: (-0.40 -0.53 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.625 ( 2.656 4.854 -0.000) 5.533 1.791 ( -5.096 9.589 -0.000) 10.859 4.341 ( 1.521 -5.449 0.000) 5.658 8.279 ( 0.768 -1.551 0.000) 1.731 8.345 ( 0.602 1.506 -0.000) 1.622 8.710 ( -1.681 3.202 -0.000) 3.616======================= Grid point 523 (101/120) =======================q-point: ( 0.40 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.398 ( 0.000 -2.042 10.279) 10.480 1.785 ( 0.000 10.196 1.958) 10.382 3.382 ( 0.000 6.468 19.507) 20.552 7.701 ( 0.000 -2.912 10.246) 10.652 8.002 ( 0.000 5.948 8.754) 10.583 8.815 ( 0.000 1.655 -0.413) 1.705======================= Grid point 524 (102/120) =======================q-point: ( 0.47 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.484 ( 1.123 -1.617 9.192) 9.400 1.883 ( 3.536 6.943 1.954) 8.034 3.664 ( -3.055 5.329 14.244) 15.512 7.791 ( -0.130 -1.837 9.975) 10.144 8.126 ( 4.321 4.643 6.590) 9.147 8.842 ( -1.929 1.704 -0.315) 2.593======================= Grid point 525 (103/120) =======================q-point: ( 0.53 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.543 ( 2.839 -0.984 7.687) 8.254 1.920 ( 5.747 3.477 3.925) 7.780 3.885 ( -3.295 3.742 8.444) 9.806 7.885 ( 0.762 -0.777 9.447) 9.510 8.164 ( 7.357 2.585 4.958) 9.240 8.883 ( -2.476 1.447 -0.449) 2.902======================= Grid point 526 (104/120) =======================q-point: ( 0.60 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.572 ( 4.543 -0.313 6.139) 7.643 1.930 ( 6.498 0.977 5.793) 8.760 4.007 ( -1.054 1.368 3.096) 3.545 7.960 ( 3.087 -0.161 7.490) 8.103 8.149 ( 7.714 0.774 5.184) 9.326 8.913 ( -1.834 0.572 -1.003) 2.167======================= Grid point 539 (105/120) =======================q-point: ( 0.47 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.584 ( 0.000 0.968 5.724) 5.805 1.819 ( 0.000 9.198 1.488) 9.318 3.791 ( 0.000 0.636 15.907) 15.920 7.935 ( 0.000 -3.192 9.917) 10.418 8.175 ( 0.000 3.880 6.306) 7.404 8.800 ( 0.000 2.381 -0.914) 2.550======================= Grid point 540 (106/120) =======================q-point: ( 0.53 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.644 ( 2.368 1.454 4.719) 5.476 1.935 ( 0.369 6.641 2.674) 7.169 3.951 ( -0.840 -0.208 10.600) 10.635 8.016 ( 0.280 -1.916 9.253) 9.453 8.252 ( 3.564 2.563 4.434) 6.239 8.828 ( -1.760 2.333 -0.944) 3.071======================= Grid point 541 (107/120) =======================q-point: ( 0.60 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.674 ( 4.172 1.723 3.893) 5.961 2.016 ( 2.114 3.154 4.006) 5.520 4.043 ( -0.310 -0.929 5.255) 5.346 8.084 ( 2.160 -1.124 7.193) 7.594 8.267 ( 5.025 1.013 4.315) 6.700 8.863 ( -2.242 1.590 -1.361) 3.067======================= Grid point 542 (108/120) =======================q-point: (-0.33 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.675 ( 5.794 1.563 2.899) 6.665 2.050 ( 3.139 0.087 4.179) 5.228 4.054 ( 1.994 -1.867 1.147) 2.963 8.083 ( 6.382 -1.036 3.155) 7.194 8.282 ( 3.268 -0.215 5.791) 6.653 8.878 ( -1.663 0.271 -1.810) 2.473======================= Grid point 543 (109/120) =======================q-point: (-0.27 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.642 ( 7.259 1.381 1.539) 7.548 2.043 ( 2.613 -2.692 2.794) 4.677 3.983 ( 5.882 -2.922 -0.741) 6.609 8.003 ( 8.965 -0.826 0.879) 9.046 8.300 ( 2.760 -1.578 4.247) 5.305 8.867 ( -0.761 -0.988 -1.573) 2.007======================= Grid point 544 (110/120) =======================q-point: (-0.20 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.576 ( 8.531 1.426 -0.000) 8.649 1.991 ( 1.375 -5.354 0.000) 5.528 3.843 ( 10.442 -3.962 -0.000) 11.168 7.894 ( 9.852 0.178 -0.000) 9.854 8.260 ( 4.175 -3.308 -0.000) 5.327 8.847 ( -0.243 -1.602 0.000) 1.620======================= Grid point 555 (111/120) =======================q-point: ( 0.53 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.668 ( 0.000 3.592 2.141) 4.182 1.857 ( -0.000 9.801 1.545) 9.922 4.096 ( -0.000 -3.693 10.451) 11.084 8.138 ( 0.000 -2.146 7.380) 7.686 8.291 ( 0.000 2.225 3.898) 4.488 8.773 ( -0.000 3.020 -1.429) 3.342======================= Grid point 556 (112/120) =======================q-point: ( 0.60 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.716 ( 2.877 3.718 1.978) 5.101 1.990 ( -0.994 7.853 1.809) 8.119 4.139 ( 0.374 -4.292 5.643) 7.100 8.190 ( 1.034 -1.257 5.306) 5.550 8.337 ( 2.128 1.443 3.104) 4.030 8.799 ( -1.606 2.559 -1.442) 3.348======================= Grid point 557 (113/120) =======================q-point: ( 0.67 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.732 ( 4.691 3.185 1.265) 5.810 2.083 ( 0.674 4.132 1.573) 4.472 4.124 ( 1.239 -3.946 1.761) 4.495 8.189 ( 4.242 -1.215 2.047) 4.864 8.358 ( 1.938 0.606 2.821) 3.476 8.829 ( -2.053 1.436 -1.149) 2.756======================= Grid point 558 (114/120) =======================q-point: (-0.27 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.708 ( 6.163 2.218 -0.000) 6.550 2.101 ( 2.092 0.223 -0.000) 2.104 4.066 ( 3.125 -3.220 0.000) 4.487 8.117 ( 7.312 -1.382 -0.000) 7.442 8.360 ( 1.619 -0.374 -0.000) 1.662 8.851 ( -1.491 0.062 0.000) 1.493======================= Grid point 571 (115/120) =======================q-point: ( 0.60 0.47 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.700 ( -0.000 4.847 0.731) 4.902 1.880 ( 0.000 10.866 0.415) 10.873 4.259 ( -0.000 -6.028 3.647) 7.046 8.254 ( 0.000 -1.220 2.523) 2.802 8.358 ( -0.000 1.705 1.807) 2.484 8.742 ( -0.000 3.119 -0.956) 3.262======================= Grid point 572 (116/120) =======================q-point: (-0.33 -0.53 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.739 ( 3.032 4.426 -0.000) 5.365 2.011 ( -1.357 8.654 -0.000) 8.760 4.204 ( 0.766 -5.803 0.000) 5.854 8.248 ( 1.676 -1.028 -0.000) 1.967 8.380 ( 1.150 1.371 -0.000) 1.789 8.778 ( -1.540 2.475 -0.000) 2.915======================= Grid point 785 (117/120) =======================q-point: ( 0.60 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.724 ( -0.000 0.966 4.414) 4.518 2.041 ( -0.000 5.575 2.709) 6.199 4.038 ( -0.000 -0.865 6.445) 6.503 8.106 ( 0.000 -0.493 8.094) 8.109 8.337 ( 0.000 1.609 2.709) 3.150 8.830 ( -0.000 1.825 -1.195) 2.181======================= Grid point 786 (118/120) =======================q-point: ( 0.67 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.766 ( 2.032 0.384 3.537) 4.098 2.110 ( 1.577 2.091 2.700) 3.761 4.080 ( 0.432 -0.427 2.667) 2.735 8.175 ( 1.715 0.008 5.310) 5.581 8.360 ( 2.654 0.504 2.605) 3.753 8.838 ( -1.366 0.704 -1.607) 2.224======================= Grid point 801 (119/120) =======================q-point: ( 0.67 0.47 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.790 ( -0.000 2.566 1.435) 2.940 2.091 ( -0.000 6.509 1.220) 6.623 4.136 ( -0.000 -3.898 2.159) 4.456 8.235 ( 0.000 -0.459 2.752) 2.790 8.391 ( -0.000 1.037 1.771) 2.052 8.800 ( -0.000 1.693 -1.081) 2.009======================= Grid point 802 (120/120) =======================q-point: (-0.27 0.47 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 2.72e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.806 ( 2.234 1.179 -0.000) 2.526 2.144 ( 1.209 2.115 -0.000) 2.436 4.110 ( 0.828 -1.784 0.000) 1.967 8.233 ( 2.448 -0.297 -0.000) 2.466 8.400 ( 1.570 0.283 -0.000) 1.595 8.814 ( -1.295 0.507 0.000) 1.391=================== 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 10.0 538.564 538.564 538.564 -0.000 0.000 0.000 3/20250 20.0 273.747 273.747 273.747 -0.000 0.000 0.000 3/20250 30.0 231.139 231.139 231.139 -0.000 0.000 0.000 3/20250 40.0 200.162 200.162 200.162 -0.000 0.000 0.000 3/20250 50.0 172.008 172.008 172.008 -0.000 0.000 0.000 3/20250 60.0 144.616 144.616 144.616 -0.000 0.000 0.000 3/20250 70.0 119.962 119.962 119.962 -0.000 0.000 0.000 3/20250 80.0 99.848 99.848 99.848 -0.000 0.000 0.000 3/20250 90.0 84.317 84.317 84.317 -0.000 0.000 0.000 3/20250 100.0 72.505 72.505 72.505 -0.000 0.000 0.000 3/20250 110.0 63.458 63.458 63.458 -0.000 0.000 0.000 3/20250 120.0 56.413 56.413 56.413 -0.000 0.000 0.000 3/20250 130.0 50.816 50.816 50.816 -0.000 0.000 0.000 3/20250 140.0 46.281 46.281 46.281 -0.000 0.000 0.000 3/20250 150.0 42.541 42.541 42.541 -0.000 0.000 0.000 3/20250 160.0 39.405 39.405 39.405 -0.000 0.000 0.000 3/20250 170.0 36.738 36.738 36.738 -0.000 0.000 0.000 3/20250 180.0 34.440 34.440 34.440 -0.000 0.000 0.000 3/20250 190.0 32.438 32.438 32.438 -0.000 0.000 0.000 3/20250 200.0 30.677 30.677 30.677 -0.000 0.000 0.000 3/20250 210.0 29.115 29.115 29.115 -0.000 0.000 0.000 3/20250 220.0 27.719 27.719 27.719 -0.000 0.000 0.000 3/20250 230.0 26.462 26.462 26.462 -0.000 0.000 0.000 3/20250 240.0 25.324 25.324 25.324 -0.000 0.000 0.000 3/20250 250.0 24.288 24.288 24.288 -0.000 0.000 0.000 3/20250 260.0 23.340 23.340 23.340 -0.000 0.000 0.000 3/20250 270.0 22.469 22.469 22.469 -0.000 0.000 0.000 3/20250 280.0 21.666 21.666 21.666 -0.000 0.000 0.000 3/20250 290.0 20.922 20.922 20.922 -0.000 0.000 0.000 3/20250 300.0 20.231 20.231 20.231 -0.000 0.000 0.000 3/20250 310.0 19.588 19.588 19.588 -0.000 0.000 0.000 3/20250 320.0 18.986 18.986 18.986 -0.000 0.000 0.000 3/20250 330.0 18.423 18.423 18.423 -0.000 0.000 0.000 3/20250 340.0 17.895 17.895 17.895 -0.000 0.000 0.000 3/20250 350.0 17.397 17.397 17.397 -0.000 0.000 0.000 3/20250 360.0 16.928 16.928 16.928 -0.000 0.000 0.000 3/20250 370.0 16.485 16.485 16.485 -0.000 0.000 0.000 3/20250 380.0 16.066 16.066 16.066 -0.000 0.000 0.000 3/20250 390.0 15.668 15.668 15.668 -0.000 0.000 0.000 3/20250 400.0 15.291 15.291 15.291 -0.000 0.000 0.000 3/20250 410.0 14.932 14.932 14.932 -0.000 0.000 0.000 3/20250 420.0 14.591 14.591 14.591 -0.000 0.000 0.000 3/20250 430.0 14.265 14.265 14.265 -0.000 0.000 0.000 3/20250 440.0 13.954 13.954 13.954 -0.000 0.000 0.000 3/20250 450.0 13.657 13.657 13.657 -0.000 0.000 0.000 3/20250 460.0 13.373 13.373 13.373 -0.000 0.000 0.000 3/20250 470.0 13.101 13.101 13.101 -0.000 0.000 0.000 3/20250 480.0 12.840 12.840 12.840 -0.000 0.000 0.000 3/20250 490.0 12.590 12.590 12.590 -0.000 0.000 0.000 3/20250 500.0 12.350 12.350 12.350 -0.000 0.000 0.000 3/20250 510.0 12.118 12.118 12.118 -0.000 0.000 0.000 3/20250 520.0 11.896 11.896 11.896 -0.000 0.000 0.000 3/20250 530.0 11.682 11.682 11.682 -0.000 0.000 0.000 3/20250 540.0 11.476 11.476 11.476 -0.000 0.000 0.000 3/20250 550.0 11.277 11.277 11.277 -0.000 0.000 0.000 3/20250 560.0 11.085 11.085 11.085 -0.000 0.000 0.000 3/20250 570.0 10.900 10.900 10.900 -0.000 0.000 0.000 3/20250 580.0 10.721 10.721 10.721 -0.000 0.000 0.000 3/20250 590.0 10.548 10.548 10.548 -0.000 0.000 0.000 3/20250 600.0 10.380 10.380 10.380 -0.000 0.000 0.000 3/20250 610.0 10.218 10.218 10.218 -0.000 0.000 0.000 3/20250 620.0 10.061 10.061 10.061 -0.000 0.000 0.000 3/20250 630.0 9.909 9.909 9.909 -0.000 0.000 0.000 3/20250 640.0 9.761 9.761 9.761 -0.000 0.000 0.000 3/20250 650.0 9.618 9.618 9.618 -0.000 0.000 0.000 3/20250 660.0 9.479 9.479 9.479 -0.000 0.000 0.000 3/20250 670.0 9.345 9.345 9.345 -0.000 0.000 0.000 3/20250 680.0 9.214 9.214 9.214 -0.000 0.000 0.000 3/20250 690.0 9.086 9.086 9.086 -0.000 0.000 0.000 3/20250 700.0 8.963 8.963 8.963 -0.000 0.000 0.000 3/20250 710.0 8.842 8.842 8.842 -0.000 0.000 0.000 3/20250 720.0 8.725 8.725 8.725 -0.000 0.000 0.000 3/20250 730.0 8.611 8.611 8.611 -0.000 0.000 0.000 3/20250 740.0 8.500 8.500 8.500 -0.000 0.000 0.000 3/20250 750.0 8.392 8.392 8.392 -0.000 0.000 0.000 3/20250 760.0 8.287 8.287 8.287 -0.000 0.000 0.000 3/20250 770.0 8.184 8.184 8.184 -0.000 0.000 0.000 3/20250 780.0 8.084 8.084 8.084 -0.000 0.000 0.000 3/20250 790.0 7.987 7.987 7.987 -0.000 0.000 0.000 3/20250 800.0 7.891 7.891 7.891 -0.000 0.000 0.000 3/20250 810.0 7.798 7.798 7.798 -0.000 0.000 0.000 3/20250 820.0 7.708 7.708 7.708 -0.000 0.000 0.000 3/20250 830.0 7.619 7.619 7.619 -0.000 0.000 0.000 3/20250 840.0 7.532 7.532 7.532 -0.000 0.000 0.000 3/20250 850.0 7.448 7.448 7.448 -0.000 0.000 0.000 3/20250 860.0 7.365 7.365 7.365 -0.000 0.000 0.000 3/20250 870.0 7.284 7.284 7.284 -0.000 0.000 0.000 3/20250 880.0 7.205 7.205 7.205 -0.000 0.000 0.000 3/20250 890.0 7.128 7.128 7.128 -0.000 0.000 0.000 3/20250 900.0 7.052 7.052 7.052 -0.000 0.000 0.000 3/20250 910.0 6.978 6.978 6.978 -0.000 0.000 0.000 3/20250 920.0 6.905 6.905 6.905 -0.000 0.000 0.000 3/20250 930.0 6.834 6.834 6.834 -0.000 0.000 0.000 3/20250 940.0 6.765 6.765 6.765 -0.000 0.000 0.000 3/20250 950.0 6.696 6.696 6.696 -0.000 0.000 0.000 3/20250 960.0 6.630 6.630 6.630 -0.000 0.000 0.000 3/20250 970.0 6.564 6.564 6.564 -0.000 0.000 0.000 3/20250 980.0 6.500 6.500 6.500 -0.000 0.000 0.000 3/20250 990.0 6.437 6.437 6.437 -0.000 0.000 0.000 3/20250 1000.0 6.376 6.376 6.376 -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 2026-01-07 19:10:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|