# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/cf7fc133-eba1-4480-8e55-656684c504ac/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 MgTe / F-43m (216) / materials id 13033](https://mdr.nims.go.jp/datasets/d2097805-06dd-461d-b05c-ce6afca25cea) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 00:13:03]-------------------------Compiled with OpenMP support (max 48 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 3.220950195000000 3.220950195000000 b 3.220950195000000 0.000000000000000 3.220950195000000 c 3.220950195000000 3.220950195000000 0.000000000000000Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 *2 Te 0.75000000000000 0.75000000000000 0.75000000000000 127.600-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.441900390000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.441900390000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.441900390000000Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 3 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 *5 Te 0.25000000000000 0.25000000000000 0.75000000000000 127.600 > 2 6 Te 0.25000000000000 0.75000000000000 0.25000000000000 127.600 > 2 7 Te 0.75000000000000 0.25000000000000 0.25000000000000 127.600 > 2 8 Te 0.75000000000000 0.75000000000000 0.75000000000000 127.600 > 2-------------------------------- super cell --------------------------------Lattice vectors: a 12.883800780000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.883800780000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.883800780000000Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 7 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 8 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 1 9 Mg 0.00000000000000 0.25000000000000 0.25000000000000 24.305 > 1 10 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 1 11 Mg 0.00000000000000 0.75000000000000 0.25000000000000 24.305 > 1 12 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 1 13 Mg 0.00000000000000 0.25000000000000 0.75000000000000 24.305 > 1 14 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 1 15 Mg 0.00000000000000 0.75000000000000 0.75000000000000 24.305 > 1 16 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 1 17 Mg 0.25000000000000 0.00000000000000 0.25000000000000 24.305 > 1 18 Mg 0.75000000000000 0.00000000000000 0.25000000000000 24.305 > 1 19 Mg 0.25000000000000 0.50000000000000 0.25000000000000 24.305 > 1 20 Mg 0.75000000000000 0.50000000000000 0.25000000000000 24.305 > 1 21 Mg 0.25000000000000 0.00000000000000 0.75000000000000 24.305 > 1 22 Mg 0.75000000000000 0.00000000000000 0.75000000000000 24.305 > 1 23 Mg 0.25000000000000 0.50000000000000 0.75000000000000 24.305 > 1 24 Mg 0.75000000000000 0.50000000000000 0.75000000000000 24.305 > 1 25 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 1 26 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 1 27 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 1 28 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 1 29 Mg 0.25000000000000 0.25000000000000 0.50000000000000 24.305 > 1 30 Mg 0.75000000000000 0.25000000000000 0.50000000000000 24.305 > 1 31 Mg 0.25000000000000 0.75000000000000 0.50000000000000 24.305 > 1 32 Mg 0.75000000000000 0.75000000000000 0.50000000000000 24.305 > 1 *33 Te 0.12500000000000 0.12500000000000 0.37500000000000 127.600 > 2 34 Te 0.62500000000000 0.12500000000000 0.37500000000000 127.600 > 2 35 Te 0.12500000000000 0.62500000000000 0.37500000000000 127.600 > 2 36 Te 0.62500000000000 0.62500000000000 0.37500000000000 127.600 > 2 37 Te 0.12500000000000 0.12500000000000 0.87500000000000 127.600 > 2 38 Te 0.62500000000000 0.12500000000000 0.87500000000000 127.600 > 2 39 Te 0.12500000000000 0.62500000000000 0.87500000000000 127.600 > 2 40 Te 0.62500000000000 0.62500000000000 0.87500000000000 127.600 > 2 41 Te 0.12500000000000 0.37500000000000 0.12500000000000 127.600 > 2 42 Te 0.62500000000000 0.37500000000000 0.12500000000000 127.600 > 2 43 Te 0.12500000000000 0.87500000000000 0.12500000000000 127.600 > 2 44 Te 0.62500000000000 0.87500000000000 0.12500000000000 127.600 > 2 45 Te 0.12500000000000 0.37500000000000 0.62500000000000 127.600 > 2 46 Te 0.62500000000000 0.37500000000000 0.62500000000000 127.600 > 2 47 Te 0.12500000000000 0.87500000000000 0.62500000000000 127.600 > 2 48 Te 0.62500000000000 0.87500000000000 0.62500000000000 127.600 > 2 49 Te 0.37500000000000 0.12500000000000 0.12500000000000 127.600 > 2 50 Te 0.87500000000000 0.12500000000000 0.12500000000000 127.600 > 2 51 Te 0.37500000000000 0.62500000000000 0.12500000000000 127.600 > 2 52 Te 0.87500000000000 0.62500000000000 0.12500000000000 127.600 > 2 53 Te 0.37500000000000 0.12500000000000 0.62500000000000 127.600 > 2 54 Te 0.87500000000000 0.12500000000000 0.62500000000000 127.600 > 2 55 Te 0.37500000000000 0.62500000000000 0.62500000000000 127.600 > 2 56 Te 0.87500000000000 0.62500000000000 0.62500000000000 127.600 > 2 57 Te 0.37500000000000 0.37500000000000 0.37500000000000 127.600 > 2 58 Te 0.87500000000000 0.37500000000000 0.37500000000000 127.600 > 2 59 Te 0.37500000000000 0.87500000000000 0.37500000000000 127.600 > 2 60 Te 0.87500000000000 0.87500000000000 0.37500000000000 127.600 > 2 61 Te 0.37500000000000 0.37500000000000 0.87500000000000 127.600 > 2 62 Te 0.87500000000000 0.37500000000000 0.87500000000000 127.600 > 2 63 Te 0.37500000000000 0.87500000000000 0.87500000000000 127.600 > 2 64 Te 0.87500000000000 0.87500000000000 0.87500000000000 127.600 > 2----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 5.6248491 0.0000000 0.0000000 0.0000000 5.6248491 0.0000000 0.0000000 0.0000000 5.6248491-------------------------- Born effective charges -------------------------- 1 Mg 1.9083500 0.0000000 0.0000000 0.0000000 1.9083500 0.0000000 0.0000000 0.0000000 1.9083500 2 Te -1.9083500 0.0000000 0.0000000 0.0000000 -1.9083500 0.0000000 0.0000000 0.0000000 -1.9083500----------------------------------------------------------------------------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): 0.003Solver_block: 80 / 80 - Time: 0.013Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.016--------------------------------- 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 2026-01-08 00:13:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 00:13:06]-------------------------Compiled with OpenMP support (max 48 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 3.220950195000000 3.220950195000000 b 3.220950195000000 0.000000000000000 3.220950195000000 c 3.220950195000000 3.220950195000000 0.000000000000000Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Te 0.75000000000000 0.75000000000000 0.75000000000000 127.600-------------------------------- supercell ---------------------------------Lattice vectors: a 12.883800780000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.883800780000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.883800780000000Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 7 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 8 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 1 9 Mg 0.00000000000000 0.25000000000000 0.25000000000000 24.305 > 1 10 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 1 11 Mg 0.00000000000000 0.75000000000000 0.25000000000000 24.305 > 1 12 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 1 13 Mg 0.00000000000000 0.25000000000000 0.75000000000000 24.305 > 1 14 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 1 15 Mg 0.00000000000000 0.75000000000000 0.75000000000000 24.305 > 1 16 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 1 17 Mg 0.25000000000000 0.00000000000000 0.25000000000000 24.305 > 1 18 Mg 0.75000000000000 0.00000000000000 0.25000000000000 24.305 > 1 19 Mg 0.25000000000000 0.50000000000000 0.25000000000000 24.305 > 1 20 Mg 0.75000000000000 0.50000000000000 0.25000000000000 24.305 > 1 21 Mg 0.25000000000000 0.00000000000000 0.75000000000000 24.305 > 1 22 Mg 0.75000000000000 0.00000000000000 0.75000000000000 24.305 > 1 23 Mg 0.25000000000000 0.50000000000000 0.75000000000000 24.305 > 1 24 Mg 0.75000000000000 0.50000000000000 0.75000000000000 24.305 > 1 25 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 1 26 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 1 27 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 1 28 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 1 29 Mg 0.25000000000000 0.25000000000000 0.50000000000000 24.305 > 1 30 Mg 0.75000000000000 0.25000000000000 0.50000000000000 24.305 > 1 31 Mg 0.25000000000000 0.75000000000000 0.50000000000000 24.305 > 1 32 Mg 0.75000000000000 0.75000000000000 0.50000000000000 24.305 > 1 33 Te 0.12500000000000 0.12500000000000 0.37500000000000 127.600 > 33 34 Te 0.62500000000000 0.12500000000000 0.37500000000000 127.600 > 33 35 Te 0.12500000000000 0.62500000000000 0.37500000000000 127.600 > 33 36 Te 0.62500000000000 0.62500000000000 0.37500000000000 127.600 > 33 37 Te 0.12500000000000 0.12500000000000 0.87500000000000 127.600 > 33 38 Te 0.62500000000000 0.12500000000000 0.87500000000000 127.600 > 33 39 Te 0.12500000000000 0.62500000000000 0.87500000000000 127.600 > 33 40 Te 0.62500000000000 0.62500000000000 0.87500000000000 127.600 > 33 41 Te 0.12500000000000 0.37500000000000 0.12500000000000 127.600 > 33 42 Te 0.62500000000000 0.37500000000000 0.12500000000000 127.600 > 33 43 Te 0.12500000000000 0.87500000000000 0.12500000000000 127.600 > 33 44 Te 0.62500000000000 0.87500000000000 0.12500000000000 127.600 > 33 45 Te 0.12500000000000 0.37500000000000 0.62500000000000 127.600 > 33 46 Te 0.62500000000000 0.37500000000000 0.62500000000000 127.600 > 33 47 Te 0.12500000000000 0.87500000000000 0.62500000000000 127.600 > 33 48 Te 0.62500000000000 0.87500000000000 0.62500000000000 127.600 > 33 49 Te 0.37500000000000 0.12500000000000 0.12500000000000 127.600 > 33 50 Te 0.87500000000000 0.12500000000000 0.12500000000000 127.600 > 33 51 Te 0.37500000000000 0.62500000000000 0.12500000000000 127.600 > 33 52 Te 0.87500000000000 0.62500000000000 0.12500000000000 127.600 > 33 53 Te 0.37500000000000 0.12500000000000 0.62500000000000 127.600 > 33 54 Te 0.87500000000000 0.12500000000000 0.62500000000000 127.600 > 33 55 Te 0.37500000000000 0.62500000000000 0.62500000000000 127.600 > 33 56 Te 0.87500000000000 0.62500000000000 0.62500000000000 127.600 > 33 57 Te 0.37500000000000 0.37500000000000 0.37500000000000 127.600 > 33 58 Te 0.87500000000000 0.37500000000000 0.37500000000000 127.600 > 33 59 Te 0.37500000000000 0.87500000000000 0.37500000000000 127.600 > 33 60 Te 0.87500000000000 0.87500000000000 0.37500000000000 127.600 > 33 61 Te 0.37500000000000 0.37500000000000 0.87500000000000 127.600 > 33 62 Te 0.87500000000000 0.37500000000000 0.87500000000000 127.600 > 33 63 Te 0.37500000000000 0.87500000000000 0.87500000000000 127.600 > 33 64 Te 0.87500000000000 0.87500000000000 0.87500000000000 127.600 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 5.6248491 0.0000000 0.0000000 0.0000000 5.6248491 0.0000000 0.0000000 0.0000000 5.6248491-------------------------- Born effective charges -------------------------- 1 Mg 1.9083500 0.0000000 0.0000000 0.0000000 1.9083500 0.0000000 0.0000000 0.0000000 1.9083500 2 Te -1.9083500 0.0000000 0.0000000 0.0000000 -1.9083500 0.0000000 0.0000000 0.0000000 -1.9083500----------------------------------------------------------------------------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: 0.00000003 (xyz) 0.00000003 (xyz) 0.00000003 (xzy)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 00:13:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 00:13:07]-------------------------Compiled with OpenMP support (max 48 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 3.220950195000000 3.220950195000000 b 3.220950195000000 0.000000000000000 3.220950195000000 c 3.220950195000000 3.220950195000000 0.000000000000000Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Te 0.75000000000000 0.75000000000000 0.75000000000000 127.600-------------------------------- supercell ---------------------------------Lattice vectors: a 12.883800780000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.883800780000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.883800780000000Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 7 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 8 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 1 9 Mg 0.00000000000000 0.25000000000000 0.25000000000000 24.305 > 1 10 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 1 11 Mg 0.00000000000000 0.75000000000000 0.25000000000000 24.305 > 1 12 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 1 13 Mg 0.00000000000000 0.25000000000000 0.75000000000000 24.305 > 1 14 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 1 15 Mg 0.00000000000000 0.75000000000000 0.75000000000000 24.305 > 1 16 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 1 17 Mg 0.25000000000000 0.00000000000000 0.25000000000000 24.305 > 1 18 Mg 0.75000000000000 0.00000000000000 0.25000000000000 24.305 > 1 19 Mg 0.25000000000000 0.50000000000000 0.25000000000000 24.305 > 1 20 Mg 0.75000000000000 0.50000000000000 0.25000000000000 24.305 > 1 21 Mg 0.25000000000000 0.00000000000000 0.75000000000000 24.305 > 1 22 Mg 0.75000000000000 0.00000000000000 0.75000000000000 24.305 > 1 23 Mg 0.25000000000000 0.50000000000000 0.75000000000000 24.305 > 1 24 Mg 0.75000000000000 0.50000000000000 0.75000000000000 24.305 > 1 25 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 1 26 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 1 27 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 1 28 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 1 29 Mg 0.25000000000000 0.25000000000000 0.50000000000000 24.305 > 1 30 Mg 0.75000000000000 0.25000000000000 0.50000000000000 24.305 > 1 31 Mg 0.25000000000000 0.75000000000000 0.50000000000000 24.305 > 1 32 Mg 0.75000000000000 0.75000000000000 0.50000000000000 24.305 > 1 33 Te 0.12500000000000 0.12500000000000 0.37500000000000 127.600 > 33 34 Te 0.62500000000000 0.12500000000000 0.37500000000000 127.600 > 33 35 Te 0.12500000000000 0.62500000000000 0.37500000000000 127.600 > 33 36 Te 0.62500000000000 0.62500000000000 0.37500000000000 127.600 > 33 37 Te 0.12500000000000 0.12500000000000 0.87500000000000 127.600 > 33 38 Te 0.62500000000000 0.12500000000000 0.87500000000000 127.600 > 33 39 Te 0.12500000000000 0.62500000000000 0.87500000000000 127.600 > 33 40 Te 0.62500000000000 0.62500000000000 0.87500000000000 127.600 > 33 41 Te 0.12500000000000 0.37500000000000 0.12500000000000 127.600 > 33 42 Te 0.62500000000000 0.37500000000000 0.12500000000000 127.600 > 33 43 Te 0.12500000000000 0.87500000000000 0.12500000000000 127.600 > 33 44 Te 0.62500000000000 0.87500000000000 0.12500000000000 127.600 > 33 45 Te 0.12500000000000 0.37500000000000 0.62500000000000 127.600 > 33 46 Te 0.62500000000000 0.37500000000000 0.62500000000000 127.600 > 33 47 Te 0.12500000000000 0.87500000000000 0.62500000000000 127.600 > 33 48 Te 0.62500000000000 0.87500000000000 0.62500000000000 127.600 > 33 49 Te 0.37500000000000 0.12500000000000 0.12500000000000 127.600 > 33 50 Te 0.87500000000000 0.12500000000000 0.12500000000000 127.600 > 33 51 Te 0.37500000000000 0.62500000000000 0.12500000000000 127.600 > 33 52 Te 0.87500000000000 0.62500000000000 0.12500000000000 127.600 > 33 53 Te 0.37500000000000 0.12500000000000 0.62500000000000 127.600 > 33 54 Te 0.87500000000000 0.12500000000000 0.62500000000000 127.600 > 33 55 Te 0.37500000000000 0.62500000000000 0.62500000000000 127.600 > 33 56 Te 0.87500000000000 0.62500000000000 0.62500000000000 127.600 > 33 57 Te 0.37500000000000 0.37500000000000 0.37500000000000 127.600 > 33 58 Te 0.87500000000000 0.37500000000000 0.37500000000000 127.600 > 33 59 Te 0.37500000000000 0.87500000000000 0.37500000000000 127.600 > 33 60 Te 0.87500000000000 0.87500000000000 0.37500000000000 127.600 > 33 61 Te 0.37500000000000 0.37500000000000 0.87500000000000 127.600 > 33 62 Te 0.87500000000000 0.37500000000000 0.87500000000000 127.600 > 33 63 Te 0.37500000000000 0.87500000000000 0.87500000000000 127.600 > 33 64 Te 0.87500000000000 0.87500000000000 0.87500000000000 127.600 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 5.6248491 0.0000000 0.0000000 0.0000000 5.6248491 0.0000000 0.0000000 0.0000000 5.6248491-------------------------- Born effective charges -------------------------- 1 Mg 1.9083500 0.0000000 0.0000000 0.0000000 1.9083500 0.0000000 0.0000000 0.0000000 1.9083500 2 Te -1.9083500 0.0000000 0.0000000 0.0000000 -1.9083500 0.0000000 0.0000000 0.0000000 -1.9083500----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000003 (xyz) 0.00000003 (xyz) 0.00000003 (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 ... [ 13 13 13 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.02, Number of G-points: 307, Lambda: 0.25Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/84) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 7.165 ( 0.000 0.000 0.000) 0.000 7.165 ( 0.000 0.000 0.000) 0.000 7.165 ( 0.000 0.000 -0.000) 0.000======================= Grid point 1 (2/84) =======================q-point: ( 0.08 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.341 ( -9.101 9.101 9.101) 15.764 0.341 ( -9.101 9.101 9.101) 15.764 0.823 ( -22.539 22.539 22.539) 39.038 7.163 ( 0.142 -0.142 -0.142) 0.247 7.163 ( 0.142 -0.142 -0.142) 0.247 8.461 ( 2.303 -2.303 -2.303) 3.989======================= Grid point 2 (3/84) =======================q-point: ( 0.15 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.639 ( -7.341 7.341 7.341) 12.714 0.639 ( -7.341 7.341 7.341) 12.714 1.599 ( -20.613 20.613 20.613) 35.702 7.153 ( 0.421 -0.421 -0.421) 0.729 7.153 ( 0.421 -0.421 -0.421) 0.729 8.351 ( 3.637 -3.637 -3.637) 6.299======================= Grid point 3 (4/84) =======================q-point: ( 0.23 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.860 ( -4.974 4.974 4.974) 8.616 0.860 ( -4.974 4.974 4.974) 8.616 2.284 ( -17.426 17.426 17.426) 30.183 7.132 ( 0.706 -0.706 -0.706) 1.223 7.132 ( 0.706 -0.706 -0.706) 1.223 8.219 ( 3.498 -3.498 -3.498) 6.059======================= Grid point 4 (5/84) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.996 ( -2.689 2.689 2.689) 4.658 0.996 ( -2.689 2.689 2.689) 4.658 2.835 ( -13.119 13.119 13.119) 22.724 7.105 ( 0.757 -0.757 -0.757) 1.312 7.105 ( 0.757 -0.757 -0.757) 1.312 8.114 ( 2.225 -2.225 -2.225) 3.854======================= Grid point 5 (6/84) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.061 ( -1.068 1.068 1.068) 1.849 1.061 ( -1.068 1.068 1.068) 1.849 3.215 ( -8.057 8.057 8.057) 13.955 7.081 ( 0.533 -0.533 -0.533) 0.924 7.081 ( 0.533 -0.533 -0.533) 0.924 8.061 ( 0.840 -0.840 -0.840) 1.454======================= Grid point 6 (7/84) =======================q-point: ( 0.46 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.082 ( -0.239 0.239 0.239) 0.413 1.082 ( -0.239 0.239 0.239) 0.413 3.408 ( -2.699 2.699 2.699) 4.675 7.068 ( 0.184 -0.184 -0.184) 0.318 7.068 ( 0.184 -0.184 -0.184) 0.318 8.045 ( 0.136 -0.136 -0.136) 0.236======================= Grid point 14 (8/84) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.467 ( 0.000 -0.000 18.767) 18.767 0.467 ( 0.000 -0.000 18.767) 18.767 0.824 ( 0.000 -0.000 33.959) 33.959 7.136 ( -0.000 0.000 -2.310) 2.310 7.136 ( -0.000 0.000 -2.310) 2.310 8.497 ( -0.000 0.000 -0.572) 0.572======================= Grid point 15 (9/84) =======================q-point: ( 0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.711 ( -2.217 2.217 15.829) 16.137 0.722 ( -1.218 1.218 18.028) 18.110 1.413 ( -15.054 15.054 26.593) 34.065 7.109 ( -0.460 0.460 -3.099) 3.167 7.138 ( -2.006 2.006 -2.609) 3.854 8.422 ( 4.680 -4.680 -1.162) 6.719======================= Grid point 16 (10/84) =======================q-point: ( 0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.926 ( -1.552 1.552 12.115) 12.312 0.938 ( 0.563 -0.563 16.736) 16.755 2.080 ( -16.787 16.787 19.648) 30.817 7.084 ( -0.715 0.715 -3.430) 3.576 7.151 ( -0.949 0.949 -1.520) 2.028 8.276 ( 5.254 -5.254 -2.456) 7.826======================= Grid point 17 (11/84) =======================q-point: ( 0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.069 ( 0.074 -0.074 8.857) 8.858 1.091 ( 2.413 -2.413 14.751) 15.141 2.658 ( -14.484 14.484 13.838) 24.719 7.062 ( -0.808 0.808 -3.260) 3.454 7.143 ( 0.624 -0.624 -0.468) 0.999 8.134 ( 3.368 -3.368 -3.274) 5.780======================= Grid point 18 (12/84) =======================q-point: ( 0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.138 ( 1.637 -1.637 6.506) 6.906 1.179 ( 4.038 -4.038 13.272) 14.448 3.089 ( -10.367 10.367 8.214) 16.806 7.046 ( -0.891 0.891 -2.746) 3.022 7.114 ( 1.315 -1.315 -0.133) 1.865 8.045 ( 0.793 -0.793 -3.386) 3.567======================= Grid point 19 (13/84) =======================q-point: ( 0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.154 ( 2.611 -2.611 4.977) 6.197 1.224 ( 5.023 -5.023 12.738) 14.585 3.343 ( -5.349 5.349 2.666) 8.021 7.040 ( -1.034 1.034 -2.111) 2.568 7.084 ( 0.940 -0.940 -0.211) 1.347 8.009 ( -0.940 0.940 -3.388) 3.639======================= Grid point 20 (14/84) =======================q-point: (-0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.138 ( 2.983 -2.983 3.649) 5.578 1.251 ( 5.609 -5.609 13.073) 15.292 3.406 ( -0.034 0.034 -2.771) 2.771 7.046 ( -1.238 1.238 -1.382) 2.231 7.067 ( 0.228 -0.228 -0.233) 0.398 8.001 ( -1.690 1.690 -3.380) 4.140======================= Grid point 21 (15/84) =======================q-point: (-0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.099 ( 3.183 -3.183 1.857) 4.869 1.267 ( 6.592 -6.592 13.768) 16.627 3.278 ( 5.341 -5.341 -8.060) 11.046 7.067 ( -1.443 1.443 -0.455) 2.091 7.068 ( -0.342 0.342 0.081) 0.490 8.010 ( -2.281 2.281 -2.847) 4.302======================= Grid point 22 (16/84) =======================q-point: (-0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.025 ( 3.800 -3.800 -0.530) 5.400 1.255 ( 8.595 -8.595 14.166) 18.666 2.962 ( 10.594 -10.594 -12.859) 19.744 7.083 ( -0.524 0.524 0.563) 0.930 7.103 ( -1.453 1.453 0.538) 2.124 8.050 ( -3.490 3.490 -1.522) 5.166======================= Grid point 23 (17/84) =======================q-point: (-0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.898 ( 5.175 -5.175 -2.851) 7.854 1.185 ( 11.485 -11.485 13.878) 21.364 2.474 ( 15.422 -15.422 -16.205) 27.172 7.101 ( -0.407 0.407 0.315) 0.657 7.144 ( -1.048 1.048 1.128) 1.863 8.145 ( -4.942 4.942 0.363) 6.999======================= Grid point 24 (18/84) =======================q-point: (-0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.710 ( 7.192 -7.192 -3.649) 10.805 1.033 ( 14.308 -14.308 12.134) 23.593 1.856 ( 19.746 -19.746 -15.813) 32.092 7.110 ( -0.579 0.579 -0.575) 1.000 7.174 ( -0.311 0.311 0.921) 1.021 8.283 ( -5.287 5.287 1.552) 7.636======================= Grid point 25 (19/84) =======================q-point: (-0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.485 ( 9.159 -9.159 0.000) 12.952 0.767 ( 15.537 -15.537 0.000) 21.972 1.212 ( 23.667 -23.667 0.000) 33.470 7.123 ( -1.100 1.100 0.000) 1.556 7.179 ( 0.305 -0.305 0.000) 0.431 8.410 ( -3.986 3.986 0.000) 5.636======================= Grid point 28 (20/84) =======================q-point: ( 0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.879 ( 0.000 -0.000 15.426) 15.426 0.879 ( 0.000 -0.000 15.426) 15.426 1.609 ( 0.000 -0.000 31.443) 31.443 7.063 ( -0.000 0.000 -3.616) 3.616 7.063 ( -0.000 0.000 -3.616) 3.616 8.479 ( -0.000 0.000 -0.930) 0.930======================= Grid point 29 (21/84) =======================q-point: ( 0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.055 ( -0.400 0.400 12.597) 12.610 1.107 ( -3.167 3.167 13.850) 14.556 2.054 ( -7.144 7.144 26.300) 28.174 7.025 ( -0.524 0.524 -3.716) 3.789 7.058 ( -2.893 2.893 -3.743) 5.545 8.398 ( 5.321 -5.321 -0.942) 7.584======================= Grid point 30 (22/84) =======================q-point: ( 0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.189 ( 0.369 -0.369 9.604) 9.619 1.321 ( -0.370 0.370 14.257) 14.267 2.535 ( -10.169 10.169 18.264) 23.246 6.999 ( -0.901 0.901 -3.512) 3.736 7.090 ( -2.900 2.900 -3.254) 5.235 8.232 ( 6.787 -6.787 -1.344) 9.691======================= Grid point 31 (23/84) =======================q-point: ( 0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.267 ( 1.615 -1.615 7.503) 7.843 1.462 ( 3.067 -3.067 15.062) 15.674 2.949 ( -9.627 9.627 10.674) 17.301 6.984 ( -1.160 1.160 -3.168) 3.568 7.107 ( -1.207 1.207 -2.437) 2.975 8.068 ( 4.716 -4.716 -2.344) 7.069======================= Grid point 32 (24/84) =======================q-point: ( 0.46 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.295 ( 2.881 -2.881 6.346) 7.541 1.542 ( 5.440 -5.440 15.724) 17.505 3.233 ( -6.530 6.530 4.120) 10.112 6.979 ( -1.409 1.409 -2.804) 3.440 7.091 ( 0.178 -0.178 -1.815) 1.832 7.960 ( 1.358 -1.358 -3.539) 4.027======================= Grid point 33 (25/84) =======================q-point: ( 0.54 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.284 ( 3.951 -3.951 5.438) 7.798 1.588 ( 6.499 -6.499 16.310) 18.721 3.351 ( -1.992 1.992 -1.665) 3.273 6.985 ( -1.753 1.753 -2.338) 3.408 7.065 ( 0.193 -0.193 -1.436) 1.462 7.912 ( -1.084 1.084 -4.249) 4.517======================= Grid point 34 (26/84) =======================q-point: (-0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.236 ( 4.779 -4.779 4.026) 7.867 1.626 ( 6.906 -6.906 16.657) 19.309 3.287 ( 3.120 -3.120 -6.785) 8.094 7.009 ( -2.203 2.203 -1.574) 3.490 7.055 ( -0.564 0.564 -0.728) 1.080 7.905 ( -2.404 2.404 -4.101) 5.327======================= Grid point 35 (27/84) =======================q-point: (-0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.150 ( 5.464 -5.464 1.983) 7.977 1.648 ( 7.801 -7.801 15.903) 19.355 3.044 ( 8.357 -8.357 -10.506) 15.814 7.053 ( -2.528 2.528 -0.585) 3.623 7.075 ( -1.065 1.065 0.501) 1.587 7.931 ( -3.551 3.551 -3.175) 5.941======================= Grid point 36 (28/84) =======================q-point: (-0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.023 ( 6.178 -6.178 0.102) 8.737 1.613 ( 9.625 -9.625 11.918) 18.092 2.654 ( 13.385 -13.385 -10.248) 21.525 7.105 ( -0.412 0.412 0.845) 1.027 7.110 ( -2.327 2.327 0.115) 3.293 8.008 ( -5.312 5.312 -1.403) 7.642======================= Grid point 37 (29/84) =======================q-point: (-0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.864 ( 6.936 -6.936 0.000) 9.809 1.437 ( 11.948 -11.948 0.000) 16.897 2.206 ( 17.653 -17.653 0.000) 24.964 7.109 ( 0.313 -0.313 0.000) 0.443 7.158 ( -1.452 1.452 0.000) 2.054 8.145 ( -6.425 6.425 0.000) 9.086======================= Grid point 42 (30/84) =======================q-point: ( 0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.192 ( 0.000 -0.000 10.626) 10.626 1.192 ( 0.000 -0.000 10.626) 10.626 2.311 ( 0.000 -0.000 27.106) 27.106 6.975 ( -0.000 0.000 -3.473) 3.473 6.975 ( -0.000 0.000 -3.473) 3.473 8.455 ( -0.000 0.000 -0.973) 0.973======================= Grid point 43 (31/84) =======================q-point: ( 0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.302 ( 0.133 -0.133 8.036) 8.038 1.376 ( -4.993 4.993 8.630) 11.150 2.642 ( -2.282 2.282 22.518) 22.748 6.942 ( -0.478 0.478 -3.024) 3.099 6.972 ( -2.759 2.759 -3.248) 5.077 8.377 ( 5.323 -5.323 -0.807) 7.571======================= Grid point 44 (32/84) =======================q-point: ( 0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.378 ( 0.632 -0.632 6.153) 6.218 1.597 ( -4.251 4.251 8.810) 10.666 2.942 ( -3.588 3.588 15.576) 16.381 6.924 ( -0.796 0.796 -2.634) 2.864 7.010 ( -3.249 3.249 -3.253) 5.630 8.206 ( 7.561 -7.561 -0.918) 10.732======================= Grid point 45 (33/84) =======================q-point: ( 0.46 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.420 ( 1.504 -1.504 5.245) 5.660 1.773 ( -0.673 0.673 10.493) 10.536 3.174 ( -3.653 3.653 8.215) 9.704 6.916 ( -1.048 1.048 -2.389) 2.812 7.036 ( -2.057 2.057 -3.266) 4.373 8.020 ( 6.204 -6.204 -1.605) 8.920======================= Grid point 46 (34/84) =======================q-point: ( 0.54 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.429 ( 2.773 -2.773 4.630) 6.067 1.882 ( 2.595 -2.595 11.985) 12.534 3.299 ( -1.628 1.628 1.664) 2.840 6.918 ( -1.420 1.420 -2.128) 2.926 7.031 ( -0.874 0.874 -2.968) 3.215 7.887 ( 2.834 -2.834 -2.383) 4.663======================= Grid point 47 (35/84) =======================q-point: (-0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.395 ( 4.243 -4.243 3.500) 6.947 1.942 ( 4.314 -4.314 12.023) 13.482 3.284 ( 2.111 -2.111 -3.324) 4.468 6.937 ( -2.030 2.030 -1.568) 3.271 7.020 ( -0.954 0.954 -1.991) 2.406 7.828 ( -0.201 0.201 -2.519) 2.535======================= Grid point 48 (36/84) =======================q-point: (-0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.309 ( 5.528 -5.528 1.702) 8.000 1.958 ( 5.151 -5.151 8.940) 11.532 3.126 ( 6.526 -6.526 -5.009) 10.502 6.980 ( -2.707 2.707 -0.693) 3.890 7.038 ( -1.822 1.822 -0.493) 2.623 7.830 ( -2.079 2.079 -1.754) 3.423======================= Grid point 49 (37/84) =======================q-point: (-0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.176 ( 6.253 -6.253 0.000) 8.843 1.880 ( 6.688 -6.688 0.000) 9.458 2.882 ( 10.602 -10.602 0.000) 14.994 7.045 ( -2.944 2.944 0.000) 4.163 7.083 ( -1.749 1.749 0.000) 2.474 7.887 ( -3.726 3.726 0.000) 5.269======================= Grid point 56 (38/84) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.385 ( 0.000 -0.000 5.666) 5.666 1.385 ( 0.000 -0.000 5.666) 5.666 2.889 ( 0.000 -0.000 20.948) 20.948 6.905 ( -0.000 0.000 -2.292) 2.292 6.905 ( -0.000 0.000 -2.292) 2.292 8.434 ( -0.000 0.000 -0.753) 0.753======================= Grid point 57 (39/84) =======================q-point: ( 0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.442 ( -0.122 0.122 3.871) 3.875 1.524 ( -6.290 6.290 4.044) 9.771 3.111 ( 0.310 -0.310 16.471) 16.477 6.885 ( -0.291 0.291 -1.729) 1.777 6.909 ( -2.123 2.123 -2.035) 3.626 8.360 ( 5.300 -5.300 -0.581) 7.518======================= Grid point 58 (40/84) =======================q-point: ( 0.46 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.486 ( -0.074 0.074 3.089) 3.091 1.747 ( -7.627 7.627 4.036) 11.516 3.263 ( 0.703 -0.703 10.909) 10.954 6.876 ( -0.447 0.447 -1.448) 1.580 6.941 ( -2.505 2.505 -2.419) 4.289 8.188 ( 7.997 -7.997 -0.573) 11.325======================= Grid point 59 (41/84) =======================q-point: ( 0.54 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.515 ( 0.724 -0.724 2.662) 2.852 1.956 ( -4.908 4.908 4.889) 8.489 3.336 ( 1.229 -1.229 5.083) 5.372 6.872 ( -0.691 0.691 -1.251) 1.588 6.962 ( -1.769 1.769 -2.577) 3.592 7.992 ( 7.130 -7.130 -0.725) 10.109======================= Grid point 60 (42/84) =======================q-point: (-0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.506 ( 2.351 -2.351 1.698) 3.733 2.084 ( -0.974 0.974 4.473) 4.680 3.323 ( 2.603 -2.603 0.465) 3.710 6.882 ( -1.250 1.250 -0.798) 1.940 6.970 ( -1.221 1.221 -1.628) 2.373 7.850 ( 3.798 -3.798 -0.711) 5.418======================= Grid point 61 (43/84) =======================q-point: (-0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.438 ( 4.238 -4.238 0.000) 5.993 2.099 ( 2.309 -2.309 0.000) 3.266 3.234 ( 4.630 -4.630 0.000) 6.547 6.917 ( -2.081 2.081 0.000) 2.943 6.992 ( -1.525 1.525 0.000) 2.156 7.798 ( 0.327 -0.327 0.000) 0.463======================= Grid point 70 (44/84) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.473 ( 0.000 -0.000 2.036) 2.036 1.473 ( 0.000 -0.000 2.036) 2.036 3.300 ( 0.000 -0.000 13.244) 13.244 6.866 ( -0.000 0.000 -1.011) 1.011 6.866 ( -0.000 0.000 -1.011) 1.011 8.420 ( -0.000 0.000 -0.428) 0.428======================= Grid point 71 (45/84) =======================q-point: ( 0.46 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.500 ( -0.668 0.668 1.237) 1.556 1.583 ( -7.114 7.114 1.237) 10.136 3.415 ( 1.353 -1.353 8.746) 8.953 6.858 ( -0.067 0.067 -0.650) 0.657 6.874 ( -1.341 1.341 -0.916) 2.107 8.350 ( 5.326 -5.326 -0.277) 7.537======================= Grid point 72 (46/84) =======================q-point: ( 0.54 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.532 ( -0.802 0.802 0.887) 1.440 1.805 ( -9.377 9.377 1.054) 13.304 3.445 ( 2.465 -2.465 3.998) 5.304 6.854 ( -0.139 0.139 -0.435) 0.477 6.899 ( -1.613 1.613 -0.957) 2.474 8.179 ( 8.187 -8.187 -0.170) 11.580======================= Grid point 73 (47/84) =======================q-point: (-0.38 -0.62 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.547 ( 0.316 -0.316 0.000) 0.447 2.013 ( -6.631 6.631 0.000) 9.377 3.400 ( 3.016 -3.016 0.000) 4.265 6.857 ( -0.504 0.504 0.000) 0.712 6.929 ( -1.421 1.421 0.000) 2.010 7.984 ( 7.399 -7.399 0.000) 10.464======================= Grid point 85 (48/84) =======================q-point: ( 0.46 0.46 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.499 ( 0.000 -0.000 0.363) 0.363 1.499 ( 0.000 -0.000 0.363) 0.363 3.513 ( 0.000 -0.000 4.530) 4.530 6.853 ( -0.000 0.000 -0.236) 0.236 6.853 ( -0.000 0.000 -0.236) 0.236 8.414 ( -0.000 0.000 -0.131) 0.131======================= Grid point 86 (49/84) =======================q-point: (-0.46 -0.54 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.513 ( -0.939 0.939 0.000) 1.329 1.596 ( -7.409 7.409 0.000) 10.478 3.521 ( 1.575 -1.575 0.000) 2.228 6.851 ( 0.033 -0.033 0.000) 0.047 6.863 ( -0.962 0.962 0.000) 1.360 8.346 ( 5.336 -5.336 0.000) 7.546======================= Grid point 202 (50/84) =======================q-point: ( 0.23 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.817 ( 0.000 -2.439 15.650) 15.839 1.105 ( 0.000 14.696 12.591) 19.353 1.809 ( 0.000 14.429 25.406) 29.217 7.082 ( -0.000 1.362 -2.460) 2.812 7.125 ( -0.000 3.622 -3.945) 5.355 8.348 ( -0.000 -9.120 -1.547) 9.250======================= Grid point 203 (51/84) =======================q-point: ( 0.31 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.982 ( -2.023 -2.282 13.474) 13.815 1.343 ( 9.884 12.221 11.245) 19.326 2.323 ( -10.902 13.688 19.038) 25.858 7.064 ( 0.843 2.172 -3.559) 4.254 7.130 ( -1.255 1.960 -2.447) 3.377 8.196 ( 1.482 -9.760 -2.214) 10.117======================= Grid point 204 (52/84) =======================q-point: ( 0.38 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.118 ( -0.422 -2.430 11.475) 11.737 1.452 ( 13.486 8.125 10.630) 18.997 2.805 ( -12.296 11.343 12.293) 20.760 7.034 ( -0.037 1.617 -4.115) 4.422 7.129 ( -0.012 -0.382 -0.882) 0.962 8.053 ( -0.020 -6.943 -2.902) 7.525======================= Grid point 205 (53/84) =======================q-point: ( 0.46 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.207 ( 2.322 -1.964 9.631) 10.100 1.485 ( 14.161 4.333 10.697) 18.268 3.161 ( -9.422 7.405 6.163) 13.475 7.011 ( -1.296 0.924 -3.576) 3.914 7.103 ( 0.685 -1.698 -0.262) 1.849 7.967 ( -2.187 -3.290 -3.547) 5.309======================= Grid point 206 (54/84) =======================q-point: ( 0.54 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.248 ( 5.107 -0.771 7.586) 9.177 1.486 ( 13.329 1.318 11.807) 17.856 3.346 ( -4.794 2.553 0.495) 5.454 7.001 ( -2.173 0.362 -2.839) 3.593 7.077 ( 0.384 -0.921 0.023) 0.999 7.934 ( -3.565 -0.868 -3.926) 5.374======================= Grid point 216 (55/84) =======================q-point: ( 0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.164 ( 0.000 -2.202 12.775) 12.964 1.359 ( 0.000 11.959 8.527) 14.688 2.395 ( 0.000 6.876 23.224) 24.220 6.998 ( -0.000 1.627 -4.228) 4.530 7.038 ( 0.000 4.447 -3.081) 5.410 8.321 ( -0.000 -10.196 -0.858) 10.232======================= Grid point 217 (56/84) =======================q-point: ( 0.38 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.288 ( 0.540 -1.437 11.346) 11.449 1.564 ( 3.365 9.727 7.360) 12.653 2.753 ( -5.281 6.868 16.769) 18.875 6.964 ( -0.385 1.089 -4.006) 4.170 7.070 ( -1.211 4.358 -2.692) 5.264 8.160 ( 2.319 -11.349 -1.131) 11.639======================= Grid point 218 (57/84) =======================q-point: ( 0.46 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.377 ( 3.468 -0.373 9.238) 9.875 1.691 ( 5.838 4.272 9.416) 11.874 3.064 ( -6.706 6.064 9.432) 13.066 6.942 ( -1.425 0.619 -3.213) 3.569 7.090 ( -0.178 2.373 -2.357) 3.349 7.994 ( 1.262 -8.686 -2.182) 9.044======================= Grid point 219 (58/84) =======================q-point: ( 0.54 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.417 ( 6.374 0.393 7.360) 9.745 1.760 ( 7.197 -0.448 11.808) 13.836 3.265 ( -4.674 3.403 2.870) 6.455 6.935 ( -2.051 0.507 -2.563) 3.322 7.079 ( 0.726 0.933 -1.764) 2.123 7.882 ( -1.337 -4.419 -3.401) 5.734======================= Grid point 220 (59/84) =======================q-point: (-0.38 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.410 ( 8.766 0.604 5.600) 10.420 1.798 ( 7.273 -3.458 13.062) 15.345 3.315 ( -0.478 -0.607 -2.623) 2.734 6.939 ( -2.613 0.248 -2.200) 3.425 7.066 ( 0.765 1.649 -0.895) 2.026 7.838 ( -3.228 -0.639 -3.707) 4.957======================= Grid point 221 (60/84) =======================q-point: (-0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.355 ( 10.646 0.536 3.473) 11.211 1.816 ( 6.338 -5.799 12.536) 15.197 3.201 ( 4.819 -4.863 -6.472) 9.421 6.953 ( -3.693 -0.246 -1.659) 4.056 7.083 ( 0.312 2.805 0.131) 2.825 7.852 ( -3.513 2.814 -2.838) 5.321======================= Grid point 222 (61/84) =======================q-point: (-0.23 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.253 ( 12.020 0.485 1.196) 12.089 1.792 ( 5.578 -8.657 8.915) 13.621 2.944 ( 10.755 -8.397 -6.667) 15.186 6.986 ( -5.114 -0.698 -0.580) 5.194 7.116 ( -0.292 1.518 0.334) 1.582 7.923 ( -2.691 6.942 -1.177) 7.537======================= Grid point 223 (62/84) =======================q-point: (-0.15 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.116 ( 12.912 0.748 -0.000) 12.934 1.659 ( 6.688 -11.653 0.000) 13.436 2.617 ( 16.315 -10.954 -0.000) 19.651 7.037 ( -5.478 -1.424 0.000) 5.660 7.125 ( -0.959 -1.348 0.000) 1.654 8.051 ( -2.134 10.356 -0.000) 10.573======================= Grid point 230 (63/84) =======================q-point: ( 0.38 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.412 ( 0.000 1.573 7.890) 8.045 1.513 ( 0.000 9.527 4.542) 10.555 2.900 ( 0.000 1.348 18.716) 18.765 6.911 ( -0.000 0.450 -2.713) 2.750 6.969 ( 0.000 4.800 -2.707) 5.511 8.303 ( -0.000 -10.274 -0.707) 10.298======================= Grid point 231 (64/84) =======================q-point: ( 0.46 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.499 ( 4.260 3.339 6.197) 8.228 1.707 ( -4.020 8.199 4.814) 10.323 3.112 ( -1.310 0.885 13.053) 13.148 6.892 ( -0.696 0.300 -1.925) 2.069 7.001 ( -0.755 4.886 -3.044) 5.806 8.135 ( 2.760 -12.296 -0.908) 12.634======================= Grid point 232 (65/84) =======================q-point: ( 0.54 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.544 ( 6.334 3.735 4.895) 8.834 1.890 ( -2.107 3.933 6.830) 8.158 3.258 ( -1.477 0.486 6.717) 6.895 6.887 ( -0.928 0.467 -1.392) 1.737 7.022 ( -0.151 3.808 -3.134) 4.934 7.949 ( 2.052 -10.631 -1.464) 10.926======================= Grid point 233 (66/84) =======================q-point: ( 0.62 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.551 ( 8.189 2.931 3.789) 9.488 2.006 ( 0.789 -0.614 7.851) 7.914 3.310 ( 0.315 -1.018 1.061) 1.503 6.891 ( -1.175 0.555 -1.172) 1.750 7.026 ( 0.752 3.458 -2.268) 4.203 7.817 ( -0.733 -6.350 -1.829) 6.649======================= Grid point 234 (67/84) =======================q-point: (-0.31 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.504 ( 10.084 1.615 2.073) 10.421 2.043 ( 2.136 -4.264 6.090) 7.735 3.250 ( 3.856 -3.487 -2.010) 5.574 6.902 ( -2.152 0.155 -0.855) 2.320 7.044 ( 0.930 4.333 -0.707) 4.488 7.775 ( -2.912 -1.389 -1.380) 3.509======================= Grid point 235 (68/84) =======================q-point: (-0.23 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.399 ( 11.531 0.552 -0.000) 11.544 1.988 ( 2.755 -7.032 0.000) 7.552 3.105 ( 7.890 -5.956 -0.000) 9.885 6.931 ( -3.924 -0.232 0.000) 3.931 7.085 ( 0.345 3.928 -0.000) 3.944 7.816 ( -3.163 3.368 -0.000) 4.620======================= Grid point 244 (69/84) =======================q-point: ( 0.46 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.542 ( 0.000 5.044 3.204) 5.976 1.590 ( 0.000 8.728 2.163) 8.992 3.274 ( 0.000 -1.782 12.331) 12.459 6.870 ( -0.000 0.242 -0.909) 0.941 6.911 ( 0.000 3.555 -2.080) 4.119 8.288 ( -0.000 -10.451 -0.468) 10.462======================= Grid point 245 (70/84) =======================q-point: ( 0.54 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.596 ( 5.611 6.403 2.337) 8.828 1.794 ( -7.575 9.295 2.410) 12.231 3.362 ( 0.670 -2.711 7.456) 7.962 6.867 ( 0.096 0.554 -0.429) 0.707 6.933 ( -0.718 3.704 -2.334) 4.436 8.119 ( 2.912 -13.025 -0.460) 13.355======================= Grid point 246 (71/84) =======================q-point: ( 0.62 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.620 ( 6.768 5.645 1.560) 8.950 2.002 ( -5.623 6.063 2.368) 8.602 3.373 ( 1.516 -3.134 2.638) 4.368 6.869 ( 0.192 0.859 -0.288) 0.926 6.959 ( -0.203 3.775 -1.634) 4.119 7.927 ( 2.320 -11.771 -0.439) 12.005======================= Grid point 247 (72/84) =======================q-point: (-0.31 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.596 ( 8.467 3.730 -0.000) 9.252 2.104 ( -1.751 0.510 0.000) 1.824 3.322 ( 2.693 -3.260 0.000) 4.229 6.877 ( -0.507 0.642 -0.000) 0.818 6.994 ( 0.715 4.433 -0.000) 4.491 7.796 ( -0.554 -7.209 0.000) 7.230======================= Grid point 258 (73/84) =======================q-point: ( 0.54 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.585 ( 0.000 6.604 0.749) 6.647 1.621 ( -0.000 9.283 0.567) 9.300 3.476 ( -0.000 -2.905 4.349) 5.230 6.860 ( 0.000 0.560 -0.071) 0.564 6.874 ( -0.000 1.947 -0.873) 2.134 8.281 ( 0.000 -10.584 -0.145) 10.585======================= Grid point 259 (74/84) =======================q-point: (-0.38 -0.54 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.623 ( 5.674 7.322 -0.000) 9.263 1.822 ( -8.317 10.235 -0.000) 13.188 3.453 ( 1.219 -3.777 0.000) 3.969 6.863 ( 0.674 0.908 -0.000) 1.131 6.903 ( -0.860 2.748 -0.000) 2.879 8.113 ( 2.943 -13.259 0.000) 13.582======================= Grid point 403 (75/84) =======================q-point: ( 0.46 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.425 ( 0.000 -0.727 12.078) 12.099 1.770 ( 0.000 10.755 3.067) 11.184 2.971 ( 0.000 4.663 13.163) 13.964 6.923 ( -0.000 0.450 -3.468) 3.497 7.087 ( 0.000 3.709 -2.265) 4.346 8.011 ( -0.000 -12.189 -1.583) 12.292======================= Grid point 404 (76/84) =======================q-point: ( 0.54 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.540 ( 3.058 -0.393 10.964) 11.389 1.897 ( 3.455 7.479 3.668) 9.018 3.165 ( -2.796 3.298 7.701) 8.832 6.899 ( -0.830 0.246 -2.045) 2.221 7.093 ( 0.339 1.470 -1.679) 2.257 7.856 ( -0.634 -8.894 -2.828) 9.354======================= Grid point 405 (77/84) =======================q-point: ( 0.62 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.601 ( 6.204 -0.075 8.826) 10.788 1.958 ( 5.584 2.535 5.543) 8.267 3.282 ( -1.781 1.293 2.216) 3.123 6.895 ( -1.129 0.136 -1.234) 1.678 7.082 ( 0.426 0.112 -0.504) 0.670 7.763 ( -2.611 -3.145 -3.579) 5.433======================= Grid point 417 (78/84) =======================q-point: ( 0.54 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.660 ( 0.000 3.586 7.161) 8.009 1.828 ( -0.000 10.087 2.123) 10.308 3.239 ( -0.000 -0.643 9.077) 9.100 6.877 ( 0.000 0.310 -0.643) 0.714 7.020 ( -0.000 4.944 -3.153) 5.864 7.975 ( 0.000 -14.086 -1.261) 14.143======================= Grid point 418 (79/84) =======================q-point: ( 0.62 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.740 ( 6.244 4.107 5.435) 9.241 1.980 ( -2.354 5.810 3.091) 6.989 3.310 ( -0.097 -1.170 4.356) 4.512 6.879 ( -0.069 0.395 -0.001) 0.401 7.041 ( 0.374 4.480 -2.283) 5.042 7.800 ( -0.519 -11.499 -1.682) 11.633======================= Grid point 419 (80/84) =======================q-point: (-0.31 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.745 ( 9.086 3.525 3.049) 10.211 2.064 ( -0.389 -0.863 2.728) 2.887 3.314 ( 1.635 -1.489 0.595) 2.290 6.882 ( 0.097 0.187 -0.112) 0.239 7.065 ( 0.705 3.401 -0.598) 3.525 7.700 ( -2.809 -4.563 -1.406) 5.540======================= Grid point 420 (81/84) =======================q-point: (-0.23 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.678 ( 10.839 2.041 -0.000) 11.029 2.031 ( 1.152 -6.298 0.000) 6.402 3.256 ( 4.775 -1.983 -0.000) 5.170 6.882 ( -0.474 -0.105 0.000) 0.485 7.086 ( -0.294 0.970 -0.000) 1.013 7.729 ( -3.678 3.889 -0.000) 5.353======================= Grid point 431 (82/84) =======================q-point: ( 0.62 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.766 ( -0.000 7.346 2.011) 7.616 1.871 ( 0.000 10.064 1.144) 10.129 3.392 ( -0.000 -3.619 3.407) 4.971 6.876 ( 0.000 0.662 0.221) 0.698 6.955 ( -0.000 4.941 -1.734) 5.236 7.955 ( 0.000 -15.246 -0.399) 15.251======================= Grid point 432 (83/84) =======================q-point: (-0.31 -0.54 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.803 ( 7.638 6.429 -0.000) 9.983 2.022 ( -4.615 5.313 -0.000) 7.037 3.364 ( 0.865 -3.066 0.000) 3.186 6.882 ( 0.412 0.547 -0.000) 0.685 7.009 ( 0.342 5.650 -0.000) 5.660 7.780 ( -0.521 -12.615 0.000) 12.626======================= Grid point 605 (84/84) =======================q-point: ( 0.69 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.876 ( -0.000 0.948 4.995) 5.084 2.044 ( 0.000 3.571 -0.116) 3.573 3.333 ( -0.000 -0.760 1.642) 1.809 6.886 ( 0.000 0.171 0.365) 0.403 7.074 ( -0.000 2.605 -0.517) 2.656 7.663 ( -0.000 -5.633 -1.524) 5.835=================== End of collection of collisions ===================----------- Thermal conductivity (W/m-k) with tetrahedron method -----------# T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13182 10.0 253.576 253.576 253.576 -0.000 0.000 0.000 3/13182 20.0 146.213 146.213 146.213 -0.000 0.000 0.000 3/13182 30.0 117.155 117.155 117.155 -0.000 0.000 0.000 3/13182 40.0 96.240 96.240 96.240 -0.000 0.000 0.000 3/13182 50.0 78.566 78.566 78.566 -0.000 0.000 0.000 3/13182 60.0 63.689 63.689 63.689 -0.000 0.000 0.000 3/13182 70.0 52.148 52.148 52.148 -0.000 0.000 0.000 3/13182 80.0 43.605 43.605 43.605 -0.000 0.000 0.000 3/13182 90.0 37.294 37.294 37.294 -0.000 0.000 0.000 3/13182 100.0 32.541 32.541 32.541 -0.000 0.000 0.000 3/13182 110.0 28.870 28.870 28.870 -0.000 0.000 0.000 3/13182 120.0 25.961 25.961 25.961 -0.000 0.000 0.000 3/13182 130.0 23.605 23.605 23.605 -0.000 0.000 0.000 3/13182 140.0 21.659 21.659 21.659 -0.000 0.000 0.000 3/13182 150.0 20.023 20.023 20.023 -0.000 0.000 0.000 3/13182 160.0 18.628 18.628 18.628 -0.000 0.000 0.000 3/13182 170.0 17.425 17.425 17.425 -0.000 0.000 0.000 3/13182 180.0 16.374 16.374 16.374 -0.000 0.000 0.000 3/13182 190.0 15.449 15.449 15.449 -0.000 0.000 0.000 3/13182 200.0 14.628 14.628 14.628 -0.000 0.000 0.000 3/13182 210.0 13.893 13.893 13.893 -0.000 0.000 0.000 3/13182 220.0 13.232 13.232 13.232 -0.000 0.000 0.000 3/13182 230.0 12.633 12.633 12.633 -0.000 0.000 0.000 3/13182 240.0 12.089 12.089 12.089 -0.000 0.000 0.000 3/13182 250.0 11.591 11.591 11.591 -0.000 0.000 0.000 3/13182 260.0 11.133 11.133 11.133 -0.000 0.000 0.000 3/13182 270.0 10.712 10.712 10.712 -0.000 0.000 0.000 3/13182 280.0 10.323 10.323 10.323 -0.000 0.000 0.000 3/13182 290.0 9.961 9.961 9.961 -0.000 0.000 0.000 3/13182 300.0 9.625 9.625 9.625 -0.000 0.000 0.000 3/13182 310.0 9.312 9.312 9.312 -0.000 0.000 0.000 3/13182 320.0 9.018 9.018 9.018 -0.000 0.000 0.000 3/13182 330.0 8.743 8.743 8.743 -0.000 0.000 0.000 3/13182 340.0 8.485 8.485 8.485 -0.000 0.000 0.000 3/13182 350.0 8.242 8.242 8.242 -0.000 0.000 0.000 3/13182 360.0 8.013 8.013 8.013 -0.000 0.000 0.000 3/13182 370.0 7.796 7.796 7.796 -0.000 0.000 0.000 3/13182 380.0 7.592 7.592 7.592 -0.000 0.000 0.000 3/13182 390.0 7.397 7.397 7.397 -0.000 0.000 0.000 3/13182 400.0 7.213 7.213 7.213 -0.000 0.000 0.000 3/13182 410.0 7.038 7.038 7.038 -0.000 0.000 0.000 3/13182 420.0 6.871 6.871 6.871 -0.000 0.000 0.000 3/13182 430.0 6.712 6.712 6.712 -0.000 0.000 0.000 3/13182 440.0 6.561 6.561 6.561 -0.000 0.000 0.000 3/13182 450.0 6.416 6.416 6.416 -0.000 0.000 0.000 3/13182 460.0 6.278 6.278 6.278 -0.000 0.000 0.000 3/13182 470.0 6.145 6.145 6.145 -0.000 0.000 0.000 3/13182 480.0 6.018 6.018 6.018 -0.000 0.000 0.000 3/13182 490.0 5.896 5.896 5.896 -0.000 0.000 0.000 3/13182 500.0 5.780 5.780 5.780 -0.000 0.000 0.000 3/13182 510.0 5.667 5.667 5.667 -0.000 0.000 0.000 3/13182 520.0 5.559 5.559 5.559 -0.000 0.000 0.000 3/13182 530.0 5.456 5.456 5.456 -0.000 0.000 0.000 3/13182 540.0 5.356 5.356 5.356 -0.000 0.000 0.000 3/13182 550.0 5.259 5.259 5.259 -0.000 0.000 0.000 3/13182 560.0 5.166 5.166 5.166 -0.000 0.000 0.000 3/13182 570.0 5.077 5.077 5.077 -0.000 0.000 0.000 3/13182 580.0 4.990 4.990 4.990 -0.000 0.000 0.000 3/13182 590.0 4.907 4.907 4.907 -0.000 0.000 0.000 3/13182 600.0 4.826 4.826 4.826 -0.000 0.000 0.000 3/13182 610.0 4.748 4.748 4.748 -0.000 0.000 0.000 3/13182 620.0 4.672 4.672 4.672 -0.000 0.000 0.000 3/13182 630.0 4.599 4.599 4.599 -0.000 0.000 0.000 3/13182 640.0 4.528 4.528 4.528 -0.000 0.000 0.000 3/13182 650.0 4.459 4.459 4.459 -0.000 0.000 0.000 3/13182 660.0 4.392 4.392 4.392 -0.000 0.000 0.000 3/13182 670.0 4.327 4.327 4.327 -0.000 0.000 0.000 3/13182 680.0 4.264 4.264 4.264 -0.000 0.000 0.000 3/13182 690.0 4.203 4.203 4.203 -0.000 0.000 0.000 3/13182 700.0 4.144 4.144 4.144 -0.000 0.000 0.000 3/13182 710.0 4.086 4.086 4.086 -0.000 0.000 0.000 3/13182 720.0 4.030 4.030 4.030 -0.000 0.000 0.000 3/13182 730.0 3.976 3.976 3.976 -0.000 0.000 0.000 3/13182 740.0 3.923 3.923 3.923 -0.000 0.000 0.000 3/13182 750.0 3.871 3.871 3.871 -0.000 0.000 0.000 3/13182 760.0 3.821 3.821 3.821 -0.000 0.000 0.000 3/13182 770.0 3.772 3.772 3.772 -0.000 0.000 0.000 3/13182 780.0 3.724 3.724 3.724 -0.000 0.000 0.000 3/13182 790.0 3.678 3.678 3.678 -0.000 0.000 0.000 3/13182 800.0 3.632 3.632 3.632 -0.000 0.000 0.000 3/13182 810.0 3.588 3.588 3.588 -0.000 0.000 0.000 3/13182 820.0 3.545 3.545 3.545 -0.000 0.000 0.000 3/13182 830.0 3.503 3.503 3.503 -0.000 0.000 0.000 3/13182 840.0 3.461 3.461 3.461 -0.000 0.000 0.000 3/13182 850.0 3.421 3.421 3.421 -0.000 0.000 0.000 3/13182 860.0 3.382 3.382 3.382 -0.000 0.000 0.000 3/13182 870.0 3.344 3.344 3.344 -0.000 0.000 0.000 3/13182 880.0 3.306 3.306 3.306 -0.000 0.000 0.000 3/13182 890.0 3.269 3.269 3.269 -0.000 0.000 0.000 3/13182 900.0 3.233 3.233 3.233 -0.000 0.000 0.000 3/13182 910.0 3.198 3.198 3.198 -0.000 0.000 0.000 3/13182 920.0 3.164 3.164 3.164 -0.000 0.000 0.000 3/13182 930.0 3.130 3.130 3.130 -0.000 0.000 0.000 3/13182 940.0 3.098 3.098 3.098 -0.000 0.000 0.000 3/13182 950.0 3.065 3.065 3.065 -0.000 0.000 0.000 3/13182 960.0 3.034 3.034 3.034 -0.000 0.000 0.000 3/13182 970.0 3.003 3.003 3.003 -0.000 0.000 0.000 3/13182 980.0 2.973 2.973 2.973 -0.000 0.000 0.000 3/13182 990.0 2.943 2.943 2.943 -0.000 0.000 0.000 3/13182 1000.0 2.914 2.914 2.914 -0.000 0.000 0.000 3/13182Thermal conductivity related properties were written into "kappa-m131313.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 00:13:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|