# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/7d347377-8d6e-4df6-b492-79d140a2a806/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 CdTe / F-43m (216) / materials id 406](https://mdr.nims.go.jp/datasets/d166ef61-2e2f-4ed1-8866-18bfcaa569f9) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 18:31:33]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: F-43m (216)Number of symmetry operations in supercell: 768------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.240845849999999 3.240845849999999 b 3.240845849999999 0.000000000000000 3.240845849999999 c 3.240845849999999 3.240845849999999 0.000000000000000Atomic positions (fractional): *1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 *2 Te 0.75000000000000 0.75000000000000 0.75000000000000 127.600-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.481691699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.481691699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.481691699999999Atomic positions (fractional): *1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 2 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 1 3 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 1 4 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 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 12.963383399999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.963383399999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.963383399999998Atomic positions (fractional): *1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 2 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 1 3 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 1 4 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 1 5 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 1 6 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 1 7 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 1 8 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 1 9 Cd 0.00000000000000 0.25000000000000 0.25000000000000 112.411 > 1 10 Cd 0.50000000000000 0.25000000000000 0.25000000000000 112.411 > 1 11 Cd 0.00000000000000 0.75000000000000 0.25000000000000 112.411 > 1 12 Cd 0.50000000000000 0.75000000000000 0.25000000000000 112.411 > 1 13 Cd 0.00000000000000 0.25000000000000 0.75000000000000 112.411 > 1 14 Cd 0.50000000000000 0.25000000000000 0.75000000000000 112.411 > 1 15 Cd 0.00000000000000 0.75000000000000 0.75000000000000 112.411 > 1 16 Cd 0.50000000000000 0.75000000000000 0.75000000000000 112.411 > 1 17 Cd 0.25000000000000 0.00000000000000 0.25000000000000 112.411 > 1 18 Cd 0.75000000000000 0.00000000000000 0.25000000000000 112.411 > 1 19 Cd 0.25000000000000 0.50000000000000 0.25000000000000 112.411 > 1 20 Cd 0.75000000000000 0.50000000000000 0.25000000000000 112.411 > 1 21 Cd 0.25000000000000 0.00000000000000 0.75000000000000 112.411 > 1 22 Cd 0.75000000000000 0.00000000000000 0.75000000000000 112.411 > 1 23 Cd 0.25000000000000 0.50000000000000 0.75000000000000 112.411 > 1 24 Cd 0.75000000000000 0.50000000000000 0.75000000000000 112.411 > 1 25 Cd 0.25000000000000 0.25000000000000 0.00000000000000 112.411 > 1 26 Cd 0.75000000000000 0.25000000000000 0.00000000000000 112.411 > 1 27 Cd 0.25000000000000 0.75000000000000 0.00000000000000 112.411 > 1 28 Cd 0.75000000000000 0.75000000000000 0.00000000000000 112.411 > 1 29 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 > 1 30 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 > 1 31 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 > 1 32 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 > 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 ---------------------------- 11.6644223 0.0000000 0.0000000 0.0000000 11.6644223 0.0000000 0.0000000 0.0000000 11.6644223-------------------------- Born effective charges -------------------------- 1 Cd 2.2446486 0.0000000 0.0000000 0.0000000 2.2446486 0.0000000 0.0000000 0.0000000 2.2446486 2 Te -2.2446486 0.0000000 0.0000000 0.0000000 -2.2446486 0.0000000 0.0000000 0.0000000 -2.2446486----------------------------------------------------------------------------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: 0.008Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.010--------------------------------- 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 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 18:31:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 18:31:36]-------------------------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 3.240845849999999 3.240845849999999 b 3.240845849999999 0.000000000000000 3.240845849999999 c 3.240845849999999 3.240845849999999 0.000000000000000Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 2 Te 0.75000000000000 0.75000000000000 0.75000000000000 127.600-------------------------------- supercell ---------------------------------Lattice vectors: a 12.963383399999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.963383399999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.963383399999998Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 2 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 1 3 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 1 4 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 1 5 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 1 6 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 1 7 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 1 8 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 1 9 Cd 0.00000000000000 0.25000000000000 0.25000000000000 112.411 > 1 10 Cd 0.50000000000000 0.25000000000000 0.25000000000000 112.411 > 1 11 Cd 0.00000000000000 0.75000000000000 0.25000000000000 112.411 > 1 12 Cd 0.50000000000000 0.75000000000000 0.25000000000000 112.411 > 1 13 Cd 0.00000000000000 0.25000000000000 0.75000000000000 112.411 > 1 14 Cd 0.50000000000000 0.25000000000000 0.75000000000000 112.411 > 1 15 Cd 0.00000000000000 0.75000000000000 0.75000000000000 112.411 > 1 16 Cd 0.50000000000000 0.75000000000000 0.75000000000000 112.411 > 1 17 Cd 0.25000000000000 0.00000000000000 0.25000000000000 112.411 > 1 18 Cd 0.75000000000000 0.00000000000000 0.25000000000000 112.411 > 1 19 Cd 0.25000000000000 0.50000000000000 0.25000000000000 112.411 > 1 20 Cd 0.75000000000000 0.50000000000000 0.25000000000000 112.411 > 1 21 Cd 0.25000000000000 0.00000000000000 0.75000000000000 112.411 > 1 22 Cd 0.75000000000000 0.00000000000000 0.75000000000000 112.411 > 1 23 Cd 0.25000000000000 0.50000000000000 0.75000000000000 112.411 > 1 24 Cd 0.75000000000000 0.50000000000000 0.75000000000000 112.411 > 1 25 Cd 0.25000000000000 0.25000000000000 0.00000000000000 112.411 > 1 26 Cd 0.75000000000000 0.25000000000000 0.00000000000000 112.411 > 1 27 Cd 0.25000000000000 0.75000000000000 0.00000000000000 112.411 > 1 28 Cd 0.75000000000000 0.75000000000000 0.00000000000000 112.411 > 1 29 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 > 1 30 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 > 1 31 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 > 1 32 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 > 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 ---------------------------- 11.6644223 0.0000000 0.0000000 0.0000000 11.6644223 0.0000000 0.0000000 0.0000000 11.6644223-------------------------- Born effective charges -------------------------- 1 Cd 2.2446486 0.0000000 0.0000000 0.0000000 2.2446486 0.0000000 0.0000000 0.0000000 2.2446486 2 Te -2.2446486 0.0000000 0.0000000 0.0000000 -2.2446486 0.0000000 0.0000000 0.0000000 -2.2446486----------------------------------------------------------------------------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: -0.00000005 (xzy) -0.00000005 (xzy) -0.00000005 (xyz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 18:31:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 18:31:37]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: 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 3.240845849999999 3.240845849999999 b 3.240845849999999 0.000000000000000 3.240845849999999 c 3.240845849999999 3.240845849999999 0.000000000000000Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 2 Te 0.75000000000000 0.75000000000000 0.75000000000000 127.600-------------------------------- supercell ---------------------------------Lattice vectors: a 12.963383399999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.963383399999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.963383399999998Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 2 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 1 3 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 1 4 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 1 5 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 1 6 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 1 7 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 1 8 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 1 9 Cd 0.00000000000000 0.25000000000000 0.25000000000000 112.411 > 1 10 Cd 0.50000000000000 0.25000000000000 0.25000000000000 112.411 > 1 11 Cd 0.00000000000000 0.75000000000000 0.25000000000000 112.411 > 1 12 Cd 0.50000000000000 0.75000000000000 0.25000000000000 112.411 > 1 13 Cd 0.00000000000000 0.25000000000000 0.75000000000000 112.411 > 1 14 Cd 0.50000000000000 0.25000000000000 0.75000000000000 112.411 > 1 15 Cd 0.00000000000000 0.75000000000000 0.75000000000000 112.411 > 1 16 Cd 0.50000000000000 0.75000000000000 0.75000000000000 112.411 > 1 17 Cd 0.25000000000000 0.00000000000000 0.25000000000000 112.411 > 1 18 Cd 0.75000000000000 0.00000000000000 0.25000000000000 112.411 > 1 19 Cd 0.25000000000000 0.50000000000000 0.25000000000000 112.411 > 1 20 Cd 0.75000000000000 0.50000000000000 0.25000000000000 112.411 > 1 21 Cd 0.25000000000000 0.00000000000000 0.75000000000000 112.411 > 1 22 Cd 0.75000000000000 0.00000000000000 0.75000000000000 112.411 > 1 23 Cd 0.25000000000000 0.50000000000000 0.75000000000000 112.411 > 1 24 Cd 0.75000000000000 0.50000000000000 0.75000000000000 112.411 > 1 25 Cd 0.25000000000000 0.25000000000000 0.00000000000000 112.411 > 1 26 Cd 0.75000000000000 0.25000000000000 0.00000000000000 112.411 > 1 27 Cd 0.25000000000000 0.75000000000000 0.00000000000000 112.411 > 1 28 Cd 0.75000000000000 0.75000000000000 0.00000000000000 112.411 > 1 29 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 > 1 30 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 > 1 31 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 > 1 32 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 > 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 ---------------------------- 11.6644223 0.0000000 0.0000000 0.0000000 11.6644223 0.0000000 0.0000000 0.0000000 11.6644223-------------------------- Born effective charges -------------------------- 1 Cd 2.2446486 0.0000000 0.0000000 0.0000000 2.2446486 0.0000000 0.0000000 0.0000000 2.2446486 2 Te -2.2446486 0.0000000 0.0000000 0.0000000 -2.2446486 0.0000000 0.0000000 0.0000000 -2.2446486----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000005 (xzy) -0.00000005 (xzy) -0.00000005 (xyz)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 13 13 13 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.02, Number of G-points: 307, Lambda: 0.36Running 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: 2.72e-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 4.301 ( 0.000 0.000 -0.000) 0.000 4.301 ( -0.000 -0.000 0.000) 0.000 4.301 ( 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: 2.72e-04 2.84e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.311 ( -8.222 8.222 8.222) 14.241 0.311 ( -8.222 8.222 8.222) 14.241 0.694 ( -19.145 19.145 19.145) 33.161 4.310 ( -0.474 0.474 0.474) 0.821 4.310 ( -0.474 0.474 0.474) 0.821 4.803 ( 0.759 -0.759 -0.759) 1.314======================= Grid point 2 (3/84) =======================q-point: ( 0.15 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.570 ( -6.160 6.160 6.160) 10.669 0.570 ( -6.160 6.160 6.160) 10.669 1.353 ( -17.783 17.783 17.783) 30.800 4.332 ( -0.700 0.700 0.700) 1.212 4.332 ( -0.700 0.700 0.700) 1.212 4.762 ( 1.514 -1.514 -1.514) 2.623======================= Grid point 3 (4/84) =======================q-point: ( 0.23 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.742 ( -3.500 3.500 3.500) 6.062 0.742 ( -3.500 3.500 3.500) 6.062 1.953 ( -15.872 15.872 15.872) 27.491 4.356 ( -0.633 0.633 0.633) 1.096 4.356 ( -0.633 0.633 0.633) 1.096 4.694 ( 2.311 -2.311 -2.311) 4.003======================= Grid point 4 (5/84) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.823 ( -1.157 1.157 1.157) 2.004 0.823 ( -1.157 1.157 1.157) 2.004 2.478 ( -13.509 13.509 13.509) 23.398 4.375 ( -0.408 0.408 0.408) 0.706 4.375 ( -0.408 0.408 0.408) 0.706 4.597 ( 3.139 -3.139 -3.139) 5.437======================= Grid point 5 (6/84) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.838 ( 0.130 -0.130 -0.130) 0.226 0.838 ( 0.130 -0.130 -0.130) 0.226 2.904 ( -10.118 10.118 10.118) 17.524 4.385 ( -0.187 0.187 0.187) 0.324 4.385 ( -0.187 0.187 0.187) 0.324 4.476 ( 3.509 -3.509 -3.509) 6.078======================= Grid point 6 (7/84) =======================q-point: ( 0.46 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.828 ( 0.223 -0.223 -0.223) 0.385 0.828 ( 0.223 -0.223 -0.223) 0.385 3.168 ( -4.155 4.155 4.155) 7.196 4.371 ( 1.871 -1.871 -1.871) 3.240 4.389 ( -0.048 0.048 0.048) 0.082 4.389 ( -0.048 0.048 0.048) 0.082======================= Grid point 14 (8/84) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.395 ( -0.000 0.000 15.617) 15.617 0.395 ( -0.000 0.000 15.617) 15.617 0.730 ( -0.000 0.000 30.295) 30.295 4.306 ( -0.000 0.000 0.429) 0.429 4.306 ( -0.000 0.000 0.429) 0.429 4.817 ( 0.000 -0.000 -0.043) 0.043======================= Grid point 15 (9/84) =======================q-point: ( 0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.601 ( -2.433 2.433 12.244) 12.718 0.622 ( -2.332 2.332 13.854) 14.241 1.222 ( -11.432 11.432 24.491) 29.346 4.320 ( -0.571 0.571 0.690) 1.062 4.328 ( -0.943 0.943 0.812) 1.562 4.789 ( 1.821 -1.821 -0.674) 2.662======================= Grid point 16 (10/84) =======================q-point: ( 0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.774 ( -1.617 1.617 8.293) 8.603 0.805 ( 0.033 -0.033 12.134) 12.134 1.787 ( -13.965 13.965 18.700) 27.198 4.346 ( -0.759 0.759 0.865) 1.379 4.360 ( -0.585 0.585 1.261) 1.508 4.721 ( 2.429 -2.429 -2.036) 3.993======================= Grid point 17 (11/84) =======================q-point: ( 0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.871 ( 0.167 -0.167 5.207) 5.212 0.906 ( 2.423 -2.423 9.998) 10.569 2.313 ( -13.563 13.563 14.427) 24.001 4.372 ( -0.532 0.532 0.859) 1.143 4.379 ( 0.139 -0.139 0.883) 0.905 4.629 ( 2.682 -2.682 -2.946) 4.802======================= Grid point 18 (12/84) =======================q-point: ( 0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.898 ( 1.696 -1.696 3.478) 4.225 0.937 ( 3.974 -3.974 8.518) 10.205 2.762 ( -11.539 11.539 10.403) 19.353 4.368 ( 0.558 -0.558 -1.789) 1.955 4.389 ( -0.127 0.127 0.625) 0.650 4.534 ( 2.904 -2.904 -1.205) 4.280======================= Grid point 19 (13/84) =======================q-point: ( 0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.885 ( 2.324 -2.324 2.933) 4.405 0.935 ( 4.227 -4.227 8.283) 10.215 3.084 ( -7.112 7.112 4.975) 11.220 4.310 ( 0.262 -0.262 -5.120) 5.133 4.394 ( 0.160 -0.160 0.222) 0.317 4.480 ( 2.460 -2.460 2.922) 4.543======================= Grid point 20 (14/84) =======================q-point: (-0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.866 ( 2.027 -2.027 2.768) 3.985 0.943 ( 3.735 -3.735 9.163) 10.577 3.179 ( 0.608 -0.608 -2.976) 3.098 4.277 ( -2.350 2.350 -3.489) 4.819 4.389 ( 0.196 -0.196 -0.192) 0.337 4.477 ( 1.817 -1.817 4.763) 5.412======================= Grid point 21 (15/84) =======================q-point: (-0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.854 ( 1.486 -1.486 2.082) 2.958 0.972 ( 3.778 -3.778 10.293) 11.597 2.996 ( 7.706 -7.706 -9.673) 14.572 4.328 ( -3.620 3.620 -1.608) 5.366 4.382 ( 0.094 -0.094 -0.449) 0.468 4.506 ( 0.705 -0.705 5.311) 5.404======================= Grid point 22 (16/84) =======================q-point: (-0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.835 ( 1.704 -1.704 0.530) 2.467 0.994 ( 5.219 -5.219 10.710) 13.007 2.621 ( 11.930 -11.930 -13.043) 21.325 4.374 ( 0.096 -0.096 -0.472) 0.491 4.376 ( -1.074 1.074 -0.190) 1.531 4.571 ( -1.640 1.640 3.545) 4.237======================= Grid point 23 (17/84) =======================q-point: (-0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.774 ( 3.208 -3.208 -1.400) 4.747 0.964 ( 7.899 -7.899 9.999) 14.992 2.138 ( 14.856 -14.856 -14.188) 25.351 4.364 ( 0.346 -0.346 -0.327) 0.589 4.376 ( 0.989 -0.989 0.391) 1.452 4.656 ( -2.721 2.721 1.625) 4.177======================= Grid point 24 (18/84) =======================q-point: (-0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.645 ( 5.712 -5.712 -2.407) 8.430 0.849 ( 10.818 -10.818 7.879) 17.208 1.591 ( 17.651 -17.651 -12.346) 27.848 4.347 ( 1.422 -1.422 -0.071) 2.013 4.349 ( 0.722 -0.722 -0.152) 1.033 4.733 ( -2.392 2.392 0.837) 3.485======================= Grid point 25 (19/84) =======================q-point: (-0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.458 ( 8.243 -8.243 -0.000) 11.658 0.627 ( 12.502 -12.502 -0.000) 17.681 1.044 ( 20.568 -20.568 -0.000) 29.087 4.317 ( 0.888 -0.888 -0.000) 1.256 4.328 ( 0.896 -0.896 -0.000) 1.267 4.785 ( -1.489 1.489 0.000) 2.106======================= Grid point 28 (20/84) =======================q-point: ( 0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.721 ( -0.000 0.000 11.515) 11.515 0.721 ( -0.000 0.000 11.515) 11.515 1.429 ( -0.000 0.000 28.482) 28.482 4.324 ( -0.000 0.000 1.104) 1.104 4.324 ( -0.000 0.000 1.104) 1.104 4.805 ( 0.000 -0.000 -1.170) 1.170======================= Grid point 29 (21/84) =======================q-point: ( 0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.850 ( -0.612 0.612 8.375) 8.420 0.898 ( -3.409 3.409 9.132) 10.327 1.816 ( -5.057 5.057 24.962) 25.966 4.345 ( -0.440 0.440 1.403) 1.534 4.353 ( -1.011 1.011 1.382) 1.989 4.757 ( 2.211 -2.211 -2.297) 3.880======================= Grid point 30 (22/84) =======================q-point: ( 0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.939 ( 0.041 -0.041 5.402) 5.402 1.058 ( -0.904 0.904 8.415) 8.512 2.239 ( -8.154 8.154 19.329) 22.508 4.373 ( -0.470 0.470 1.418) 1.566 4.389 ( -0.404 0.404 1.093) 1.234 4.659 ( 2.815 -2.815 -3.264) 5.149======================= Grid point 31 (23/84) =======================q-point: ( 0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.979 ( 1.132 -1.132 3.756) 4.083 1.138 ( 2.460 -2.460 8.457) 9.145 2.646 ( -9.162 9.162 13.884) 18.990 4.373 ( 1.707 -1.707 -2.286) 3.324 4.396 ( -0.121 0.121 1.102) 1.115 4.574 ( 1.553 -1.553 -1.024) 2.424======================= Grid point 32 (24/84) =======================q-point: ( 0.46 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.981 ( 2.092 -2.092 3.417) 4.520 1.156 ( 4.253 -4.253 8.785) 10.646 2.981 ( -7.279 7.279 8.406) 13.290 4.270 ( 1.860 -1.860 -5.960) 6.515 4.404 ( 0.319 -0.319 0.560) 0.719 4.558 ( 1.124 -1.124 2.580) 3.030======================= Grid point 33 (25/84) =======================q-point: ( 0.54 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.966 ( 2.634 -2.634 3.539) 5.138 1.162 ( 4.127 -4.127 9.548) 11.191 3.151 ( -1.357 1.357 1.207) 2.267 4.185 ( -1.028 1.028 -5.170) 5.371 4.396 ( 0.533 -0.533 0.008) 0.754 4.570 ( 1.292 -1.292 4.213) 4.592======================= Grid point 34 (26/84) =======================q-point: (-0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.942 ( 2.751 -2.751 3.176) 5.022 1.193 ( 3.326 -3.326 10.521) 11.525 3.059 ( 6.134 -6.134 -6.178) 10.650 4.209 ( -4.247 4.247 -2.230) 6.406 4.382 ( 0.413 -0.413 -0.339) 0.676 4.593 ( 1.275 -1.275 4.507) 4.854======================= Grid point 35 (27/84) =======================q-point: (-0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.907 ( 2.811 -2.811 1.964) 4.434 1.241 ( 3.620 -3.620 10.644) 11.811 2.753 ( 11.000 -11.000 -9.511) 18.233 4.302 ( -4.378 4.378 -0.639) 6.224 4.371 ( 0.147 -0.147 -0.380) 0.433 4.612 ( 1.035 -1.035 3.288) 3.599======================= Grid point 36 (28/84) =======================q-point: (-0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.850 ( 3.357 -3.357 0.442) 4.768 1.250 ( 5.578 -5.578 8.029) 11.256 2.343 ( 14.110 -14.110 -8.201) 21.574 4.365 ( 0.062 -0.062 -0.204) 0.222 4.378 ( -1.846 1.846 0.185) 2.617 4.628 ( -0.505 0.505 1.197) 1.394======================= Grid point 37 (29/84) =======================q-point: (-0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.757 ( 4.546 -4.546 -0.000) 6.429 1.138 ( 8.417 -8.417 -0.000) 11.904 1.922 ( 16.442 -16.442 -0.000) 23.253 4.360 ( 0.319 -0.319 -0.000) 0.452 4.384 ( 1.179 -1.179 -0.000) 1.668 4.674 ( -2.586 2.586 0.000) 3.657======================= Grid point 42 (30/84) =======================q-point: ( 0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.932 ( -0.000 0.000 6.219) 6.219 0.932 ( -0.000 0.000 6.219) 6.219 2.077 ( -0.000 0.000 26.041) 26.041 4.359 ( -0.000 0.000 1.851) 1.851 4.359 ( -0.000 0.000 1.851) 1.851 4.749 ( 0.000 -0.000 -3.803) 3.803======================= Grid point 43 (31/84) =======================q-point: ( 0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.993 ( -0.161 0.161 3.716) 3.723 1.052 ( -4.328 4.328 3.899) 7.258 2.393 ( -1.504 1.504 23.512) 23.608 4.385 ( -0.213 0.213 1.960) 1.983 4.392 ( -0.595 0.595 1.706) 1.902 4.670 ( 1.882 -1.882 -5.162) 5.808======================= Grid point 44 (32/84) =======================q-point: ( 0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.029 ( 0.036 -0.036 2.284) 2.284 1.194 ( -3.567 3.567 3.172) 5.958 2.700 ( -2.896 2.896 19.393) 19.821 4.388 ( 1.871 -1.871 -2.352) 3.540 4.411 ( -0.027 0.027 1.648) 1.649 4.579 ( 0.469 -0.469 -2.589) 2.672======================= Grid point 45 (33/84) =======================q-point: ( 0.46 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.048 ( 0.567 -0.567 2.139) 2.284 1.284 ( -0.546 0.546 3.824) 3.901 2.982 ( -3.501 3.501 14.452) 15.277 4.253 ( 3.260 -3.260 -7.491) 8.796 4.422 ( 0.435 -0.435 1.040) 1.208 4.589 ( -0.713 0.713 1.696) 1.973======================= Grid point 46 (34/84) =======================q-point: ( 0.54 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.053 ( 1.390 -1.390 2.465) 3.153 1.321 ( 1.418 -1.418 4.895) 5.290 3.177 ( -0.621 0.621 8.164) 8.212 4.106 ( 0.671 -0.671 -7.549) 7.609 4.415 ( 0.843 -0.843 0.386) 1.253 4.628 ( -0.130 0.130 2.922) 2.928======================= Grid point 47 (35/84) =======================q-point: (-0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.038 ( 2.266 -2.266 2.315) 3.954 1.348 ( 1.378 -1.378 5.642) 5.969 3.164 ( 5.981 -5.981 0.182) 8.460 4.077 ( -3.887 3.887 -3.563) 6.550 4.395 ( 0.897 -0.897 -0.059) 1.270 4.660 ( 0.470 -0.470 2.947) 3.021======================= Grid point 48 (36/84) =======================q-point: (-0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.999 ( 2.911 -2.911 1.339) 4.329 1.387 ( 0.919 -0.919 4.752) 4.926 2.934 ( 10.711 -10.711 -3.316) 15.506 4.173 ( -5.506 5.506 -0.779) 7.825 4.376 ( 0.570 -0.570 -0.162) 0.822 4.671 ( 1.054 -1.054 1.795) 2.334======================= Grid point 49 (37/84) =======================q-point: (-0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.933 ( 3.250 -3.250 -0.000) 4.597 1.387 ( 2.214 -2.214 -0.000) 3.132 2.622 ( 13.138 -13.138 -0.000) 18.580 4.295 ( -4.763 4.763 0.000) 6.736 4.366 ( 0.163 -0.163 -0.000) 0.231 4.652 ( 1.296 -1.296 -0.000) 1.833======================= Grid point 56 (38/84) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.021 ( -0.000 0.000 1.565) 1.565 1.021 ( -0.000 0.000 1.565) 1.565 2.664 ( -0.000 0.000 23.483) 23.483 4.408 ( -0.000 0.000 2.169) 2.169 4.408 ( -0.000 0.000 2.169) 2.169 4.616 ( 0.000 -0.000 -7.570) 7.570======================= Grid point 57 (39/84) =======================q-point: ( 0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.037 ( -0.526 0.526 0.314) 0.807 1.095 ( -4.894 4.894 0.144) 6.922 2.928 ( 0.460 -0.460 21.550) 21.560 4.407 ( 2.200 -2.200 -2.591) 4.049 4.433 ( 0.055 -0.055 1.917) 1.919 4.528 ( -1.150 1.150 -4.796) 5.064======================= Grid point 58 (40/84) =======================q-point: ( 0.46 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.058 ( -0.887 0.887 0.360) 1.306 1.225 ( -5.421 5.421 -0.028) 7.666 3.153 ( 0.681 -0.681 18.561) 18.586 4.239 ( 3.966 -3.966 -9.677) 11.185 4.447 ( 0.420 -0.420 1.317) 1.445 4.565 ( -2.384 2.384 0.763) 3.457======================= Grid point 59 (41/84) =======================q-point: ( 0.54 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.083 ( -0.482 0.482 0.897) 1.127 1.333 ( -3.098 3.098 0.741) 4.443 3.325 ( 1.780 -1.780 13.996) 14.221 4.035 ( 2.268 -2.268 -10.386) 10.870 4.443 ( 0.907 -0.907 0.631) 1.430 4.631 ( -1.819 1.819 1.503) 2.979======================= Grid point 60 (42/84) =======================q-point: (-0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.093 ( 0.686 -0.686 0.893) 1.318 1.392 ( -1.024 1.024 1.319) 1.959 3.347 ( 6.601 -6.601 5.024) 10.601 3.944 ( -3.018 3.018 -4.829) 6.444 4.421 ( 1.192 -1.192 0.138) 1.692 4.680 ( -0.872 0.872 1.220) 1.735======================= Grid point 61 (43/84) =======================q-point: (-0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.067 ( 2.039 -2.039 -0.000) 2.883 1.416 ( -0.259 0.259 0.000) 0.367 3.166 ( 9.768 -9.768 -0.000) 13.815 4.032 ( -5.587 5.587 0.000) 7.901 4.394 ( 1.049 -1.049 -0.000) 1.483 4.697 ( 0.163 -0.163 -0.000) 0.231======================= Grid point 70 (44/84) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.024 ( 0.000 -0.000 -0.899) 0.899 1.024 ( 0.000 -0.000 -0.899) 0.899 3.192 ( -0.000 0.000 21.016) 21.016 4.387 ( 0.000 -0.000 -11.672) 11.672 4.456 ( -0.000 0.000 1.733) 1.733 4.456 ( -0.000 0.000 1.733) 1.733======================= Grid point 71 (45/84) =======================q-point: ( 0.46 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.026 ( -1.180 1.180 -0.793) 1.847 1.079 ( -5.215 5.215 -1.008) 7.443 3.414 ( 1.609 -1.609 19.317) 19.451 4.195 ( 3.096 -3.096 -12.830) 13.556 4.471 ( 0.267 -0.267 1.175) 1.234 4.509 ( -2.549 2.549 0.780) 3.688======================= Grid point 72 (46/84) =======================q-point: ( 0.54 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.058 ( -1.745 1.745 -0.099) 2.469 1.215 ( -6.242 6.242 -0.436) 8.838 3.570 ( 3.280 -3.280 16.147) 16.800 3.959 ( 2.930 -2.930 -13.305) 13.935 4.469 ( 0.697 -0.697 0.500) 1.105 4.584 ( -2.898 2.898 0.538) 4.133======================= Grid point 73 (47/84) =======================q-point: (-0.38 -0.62 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.093 ( -0.975 0.975 0.000) 1.378 1.338 ( -3.975 3.975 0.000) 5.621 3.561 ( 7.057 -7.057 -0.000) 9.980 3.842 ( -1.649 1.649 0.000) 2.333 4.450 ( 1.091 -1.091 -0.000) 1.542 4.650 ( -2.180 2.180 0.000) 3.083======================= Grid point 85 (48/84) =======================q-point: ( 0.46 0.46 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.000 ( 0.000 -0.000 -0.720) 0.720 1.000 ( 0.000 -0.000 -0.720) 0.720 3.661 ( -0.000 0.000 18.417) 18.417 4.065 ( 0.000 -0.000 -15.364) 15.364 4.485 ( -0.000 0.000 0.657) 0.657 4.485 ( -0.000 0.000 0.657) 0.657======================= Grid point 86 (49/84) =======================q-point: (-0.46 -0.54 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.015 ( -1.504 1.504 0.000) 2.128 1.065 ( -5.328 5.328 0.000) 7.536 3.823 ( 3.246 -3.246 -0.000) 4.591 3.861 ( 1.448 -1.448 -0.000) 2.048 4.485 ( 0.347 -0.347 -0.000) 0.490 4.520 ( -2.395 2.395 0.000) 3.386======================= Grid point 202 (50/84) =======================q-point: ( 0.23 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.709 ( -0.000 -0.100 10.918) 10.919 0.891 ( -0.000 11.237 9.340) 14.612 1.579 ( -0.000 11.549 23.506) 26.190 4.341 ( -0.000 1.173 0.681) 1.356 4.347 ( -0.000 1.605 1.369) 2.110 4.754 ( 0.000 -3.597 -1.508) 3.900======================= Grid point 203 (51/84) =======================q-point: ( 0.31 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.828 ( -1.073 -0.992 8.413) 8.539 1.071 ( 6.275 8.777 7.335) 13.047 2.027 ( -8.400 11.895 18.895) 23.855 4.360 ( -0.292 0.541 0.592) 0.853 4.384 ( 0.122 1.102 1.334) 1.734 4.678 ( 1.145 -3.494 -2.389) 4.385======================= Grid point 204 (52/84) =======================q-point: ( 0.38 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.903 ( 0.354 -1.894 6.572) 6.848 1.136 ( 9.338 4.802 6.216) 12.202 2.482 ( -10.905 11.455 14.163) 21.230 4.372 ( -0.476 -0.775 -0.172) 0.926 4.384 ( 0.329 -1.325 -0.202) 1.380 4.604 ( 2.368 -0.978 -1.438) 2.937======================= Grid point 205 (53/84) =======================q-point: ( 0.46 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.936 ( 2.257 -1.841 5.564) 6.280 1.128 ( 9.938 1.756 5.990) 11.735 2.873 ( -9.676 9.238 9.470) 16.390 4.305 ( -0.390 -3.719 -4.689) 5.997 4.388 ( -0.399 -0.655 0.993) 1.254 4.566 ( 3.798 0.742 1.024) 4.003======================= Grid point 206 (54/84) =======================q-point: ( 0.54 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.945 ( 3.781 -0.765 4.832) 6.183 1.102 ( 8.876 0.323 7.089) 11.364 3.122 ( -4.718 3.919 3.160) 6.900 4.220 ( -2.194 -1.998 -4.933) 5.757 4.394 ( 0.090 -0.320 0.716) 0.790 4.550 ( 3.870 0.382 2.732) 4.753======================= Grid point 216 (55/84) =======================q-point: ( 0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.931 ( -0.000 -0.420 7.402) 7.414 1.058 ( -0.000 8.999 4.665) 10.136 2.136 ( -0.000 5.225 23.136) 23.719 4.364 ( -0.000 0.276 1.341) 1.369 4.384 ( -0.000 1.602 1.612) 2.273 4.698 ( 0.000 -3.650 -3.401) 4.989======================= Grid point 217 (56/84) =======================q-point: ( 0.38 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.002 ( 0.849 -0.225 5.731) 5.798 1.192 ( 1.336 6.673 3.147) 7.498 2.480 ( -4.012 6.161 19.080) 20.447 4.378 ( -0.425 -1.127 0.189) 1.219 4.403 ( 0.403 -0.624 0.520) 0.906 4.616 ( 1.228 -1.264 -2.655) 3.187======================= Grid point 218 (57/84) =======================q-point: ( 0.46 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.041 ( 2.573 0.113 4.403) 5.101 1.257 ( 3.472 2.106 4.151) 5.807 2.816 ( -5.769 6.717 14.103) 16.652 4.299 ( 0.547 -5.022 -5.487) 7.458 4.409 ( 0.154 -0.477 1.557) 1.635 4.594 ( 1.561 1.612 0.525) 2.304======================= Grid point 219 (58/84) =======================q-point: ( 0.54 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.053 ( 4.046 0.367 3.888) 5.624 1.272 ( 4.614 -0.787 5.732) 7.400 3.082 ( -3.754 4.422 8.372) 10.185 4.165 ( -0.729 -3.569 -6.931) 7.830 4.415 ( 0.806 -0.320 1.075) 1.381 4.608 ( 1.720 0.820 2.258) 2.955======================= Grid point 220 (59/84) =======================q-point: (-0.38 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.047 ( 5.232 0.567 3.525) 6.334 1.280 ( 4.003 -1.516 6.994) 8.200 3.164 ( 2.834 -2.031 0.750) 3.567 4.106 ( -4.291 1.124 -4.388) 6.240 4.408 ( 1.514 0.135 0.365) 1.563 4.624 ( 1.370 -0.476 3.162) 3.479======================= Grid point 221 (60/84) =======================q-point: (-0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.024 ( 6.134 0.795 2.588) 6.705 1.308 ( 2.402 -2.045 7.296) 7.949 2.996 ( 9.464 -7.828 -4.954) 13.244 4.178 ( -6.038 4.732 -1.260) 7.774 4.393 ( 1.709 0.560 -0.109) 1.802 4.636 ( 0.883 -1.549 2.903) 3.407======================= Grid point 222 (61/84) =======================q-point: (-0.23 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.980 ( 6.854 0.916 1.110) 7.003 1.329 ( 1.520 -4.251 5.416) 7.051 2.680 ( 14.087 -10.187 -5.185) 18.141 4.298 ( -4.689 5.018 -0.160) 6.870 4.381 ( 1.342 0.746 -0.166) 1.544 4.633 ( 0.421 -1.870 1.542) 2.460======================= Grid point 223 (62/84) =======================q-point: (-0.15 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.910 ( 7.579 0.780 -0.000) 7.619 1.271 ( 2.910 -7.597 -0.000) 8.136 2.330 ( 17.522 -10.822 -0.000) 20.595 4.365 ( -0.019 0.387 0.000) 0.387 4.390 ( -0.532 1.902 0.000) 1.975 4.633 ( -1.093 0.672 0.000) 1.283======================= Grid point 230 (63/84) =======================q-point: ( 0.38 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.051 ( -0.000 1.907 2.699) 3.305 1.122 ( -0.000 7.321 1.105) 7.404 2.669 ( -0.000 0.950 21.743) 21.764 4.394 ( 0.000 -1.623 0.214) 1.637 4.419 ( -0.000 0.339 1.532) 1.569 4.592 ( 0.000 -0.941 -5.026) 5.114======================= Grid point 231 (64/84) =======================q-point: ( 0.46 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.088 ( 2.283 2.810 1.670) 3.987 1.239 ( -2.543 6.199 1.042) 6.781 2.928 ( -1.050 1.163 18.572) 18.638 4.302 ( 0.852 -5.952 -6.700) 9.003 4.437 ( 0.600 -0.018 1.831) 1.927 4.576 ( -0.307 2.702 -0.395) 2.748======================= Grid point 232 (65/84) =======================q-point: ( 0.54 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.110 ( 3.055 2.821 1.812) 4.536 1.332 ( -0.534 3.101 2.055) 3.758 3.153 ( -0.994 1.078 14.215) 14.290 4.122 ( 0.520 -5.313 -9.197) 10.635 4.444 ( 1.370 -0.031 1.276) 1.873 4.619 ( -0.515 2.046 1.352) 2.505======================= Grid point 233 (66/84) =======================q-point: ( 0.62 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.121 ( 4.167 2.196 1.997) 5.116 1.378 ( 1.175 0.711 2.973) 3.275 3.273 ( 3.208 -2.587 7.354) 8.430 3.992 ( -3.222 -0.829 -7.058) 7.802 4.434 ( 2.126 0.090 0.556) 2.200 4.660 ( -0.352 0.565 1.856) 1.972======================= Grid point 234 (67/84) =======================q-point: (-0.31 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.106 ( 5.412 1.367 1.325) 5.737 1.401 ( 0.848 -0.508 2.740) 2.913 3.172 ( 9.185 -7.741 0.128) 12.013 4.028 ( -6.792 4.267 -1.858) 8.233 4.413 ( 2.401 0.352 0.088) 2.428 4.681 ( -0.092 -0.841 1.366) 1.607======================= Grid point 235 (68/84) =======================q-point: (-0.23 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.057 ( 6.404 0.878 -0.000) 6.464 1.402 ( -0.088 -2.062 -0.000) 2.064 2.930 ( 12.546 -9.587 -0.000) 15.789 4.163 ( -6.500 5.706 0.000) 8.649 4.392 ( 2.044 0.619 -0.000) 2.136 4.672 ( 0.309 -1.909 -0.000) 1.934======================= Grid point 244 (69/84) =======================q-point: ( 0.46 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.072 ( -0.000 3.563 -0.341) 3.579 1.128 ( -0.000 7.633 -0.456) 7.647 3.165 ( -0.000 -1.851 19.940) 20.025 4.288 ( 0.000 -6.097 -9.407) 11.210 4.462 ( -0.000 0.327 1.716) 1.747 4.525 ( -0.000 3.731 -0.248) 3.739======================= Grid point 245 (70/84) =======================q-point: ( 0.54 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.105 ( 1.885 4.632 0.281) 5.008 1.246 ( -3.378 7.771 -0.271) 8.478 3.356 ( 0.730 -2.641 17.303) 17.519 4.077 ( 0.977 -6.139 -11.799) 13.336 4.474 ( 1.379 0.316 1.148) 1.822 4.584 ( -1.711 3.279 0.625) 3.751======================= Grid point 246 (71/84) =======================q-point: ( 0.62 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.139 ( 2.783 4.282 0.659) 5.149 1.358 ( -1.779 5.143 0.329) 5.452 3.472 ( 3.708 -4.660 11.414) 12.874 3.883 ( -2.029 -2.802 -9.735) 10.332 4.465 ( 2.211 0.218 0.453) 2.268 4.646 ( -1.778 2.060 0.683) 2.805======================= Grid point 247 (72/84) =======================q-point: (-0.31 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.146 ( 4.120 2.829 0.000) 4.998 1.412 ( 0.106 2.012 0.000) 2.015 3.379 ( 8.135 -7.868 -0.000) 11.317 3.888 ( -6.568 2.595 0.000) 7.062 4.441 ( 2.606 0.201 -0.000) 2.614 4.684 ( -1.090 0.533 0.000) 1.214======================= Grid point 258 (73/84) =======================q-point: ( 0.54 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.062 ( 0.000 4.697 -0.222) 4.702 1.109 ( -0.000 8.245 -0.715) 8.276 3.612 ( -0.000 -3.697 17.650) 18.033 3.997 ( 0.000 -5.124 -14.523) 15.400 4.491 ( 0.000 0.421 0.657) 0.780 4.533 ( -0.000 3.425 0.367) 3.445======================= Grid point 259 (74/84) =======================q-point: (-0.38 -0.54 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.109 ( 1.885 5.547 0.000) 5.858 1.240 ( -3.693 8.432 0.000) 9.205 3.704 ( 4.894 -6.247 -0.000) 7.936 3.793 ( -2.744 -3.577 -0.000) 4.508 4.488 ( 1.700 0.418 -0.000) 1.751 4.593 ( -2.146 3.239 0.000) 3.885======================= Grid point 403 (75/84) =======================q-point: ( 0.46 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.077 ( -0.000 -0.120 5.672) 5.673 1.300 ( -0.000 6.517 0.317) 6.525 2.742 ( -0.000 5.630 17.128) 18.029 4.304 ( 0.000 -5.668 -5.138) 7.651 4.411 ( -0.000 -0.779 2.027) 2.171 4.615 ( -0.000 2.437 -0.468) 2.482======================= Grid point 404 (76/84) =======================q-point: ( 0.54 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.128 ( 1.846 0.158 4.813) 5.157 1.356 ( 2.047 3.415 1.476) 4.246 3.007 ( -1.943 5.549 13.467) 14.695 4.152 ( -0.292 -6.101 -7.689) 9.819 4.428 ( 0.277 -0.685 2.366) 2.478 4.641 ( 0.843 2.441 0.299) 2.599======================= Grid point 405 (77/84) =======================q-point: ( 0.62 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.153 ( 3.261 0.178 4.163) 5.291 1.374 ( 3.478 0.831 3.196) 4.796 3.205 ( 0.848 2.919 8.112) 8.663 4.017 ( -2.960 -3.026 -7.367) 8.497 4.440 ( 1.033 -0.295 1.921) 2.200 4.656 ( 1.174 0.922 0.851) 1.718======================= Grid point 417 (78/84) =======================q-point: ( 0.54 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.159 ( 0.000 3.088 1.658) 3.505 1.316 ( -0.000 6.905 0.931) 6.968 3.140 ( -0.000 0.582 16.389) 16.399 4.128 ( 0.000 -6.964 -9.574) 11.839 4.464 ( 0.000 -0.215 2.128) 2.138 4.611 ( -0.000 3.289 0.125) 3.291======================= Grid point 418 (79/84) =======================q-point: ( 0.62 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.204 ( 2.140 2.896 2.020) 4.129 1.400 ( 0.501 4.352 1.582) 4.658 3.320 ( 0.870 0.122 12.798) 12.828 3.935 ( -1.297 -5.163 -10.347) 11.637 4.478 ( 1.200 -0.027 1.637) 2.030 4.649 ( -0.378 2.028 0.389) 2.099======================= Grid point 419 (80/84) =======================q-point: (-0.31 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.219 ( 3.599 1.716 1.455) 4.245 1.437 ( 1.873 1.150 1.536) 2.682 3.368 ( 7.197 -3.664 4.735) 9.362 3.857 ( -7.158 1.085 -4.837) 8.707 4.473 ( 2.292 0.355 0.736) 2.433 4.673 ( -0.464 0.098 0.463) 0.663======================= Grid point 420 (81/84) =======================q-point: (-0.23 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.193 ( 4.439 0.492 -0.000) 4.466 1.420 ( 1.804 -1.760 -0.000) 2.520 3.213 ( 11.405 -5.495 -0.000) 12.660 3.979 ( -8.975 5.193 0.000) 10.369 4.453 ( 2.726 0.633 -0.000) 2.799 4.671 ( -0.229 -1.607 -0.000) 1.623======================= Grid point 431 (82/84) =======================q-point: ( 0.62 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.186 ( -0.000 4.948 0.753) 5.005 1.326 ( 0.000 8.647 -0.030) 8.647 3.517 ( -0.000 -3.555 15.231) 15.640 3.857 ( 0.000 -5.967 -13.064) 14.362 4.501 ( 0.000 0.300 0.824) 0.876 4.617 ( -0.000 3.114 0.207) 3.121======================= Grid point 432 (83/84) =======================q-point: (-0.31 -0.54 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.230 ( 2.248 3.767 0.000) 4.387 1.418 ( 0.170 5.565 0.000) 5.567 3.556 ( 6.820 -5.486 -0.000) 8.753 3.727 ( -6.731 -1.383 0.000) 6.871 4.498 ( 1.713 0.367 -0.000) 1.752 4.655 ( -0.993 1.722 0.000) 1.987======================= Grid point 605 (84/84) =======================q-point: ( 0.69 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.72e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.264 ( -0.000 1.104 1.584) 1.931 1.464 ( -0.000 2.119 1.222) 2.446 3.477 ( -0.000 0.716 10.823) 10.847 3.745 ( 0.000 -2.947 -10.421) 10.829 4.504 ( 0.000 -0.052 1.251) 1.252 4.666 ( -0.000 0.864 -0.147) 0.877=================== 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 10.0 297.813 297.813 297.813 0.000 -0.000 -0.000 3/13182 20.0 186.653 186.653 186.653 0.000 -0.000 -0.000 3/13182 30.0 127.467 127.467 127.467 0.000 -0.000 -0.000 3/13182 40.0 86.533 86.533 86.533 0.000 -0.000 -0.000 3/13182 50.0 62.838 62.838 62.838 0.000 -0.000 -0.000 3/13182 60.0 48.811 48.811 48.811 0.000 -0.000 -0.000 3/13182 70.0 39.872 39.872 39.872 0.000 -0.000 -0.000 3/13182 80.0 33.762 33.762 33.762 0.000 -0.000 -0.000 3/13182 90.0 29.342 29.342 29.342 0.000 -0.000 -0.000 3/13182 100.0 25.998 25.998 25.998 0.000 -0.000 -0.000 3/13182 110.0 23.377 23.377 23.377 0.000 -0.000 -0.000 3/13182 120.0 21.265 21.265 21.265 0.000 -0.000 -0.000 3/13182 130.0 19.523 19.523 19.523 0.000 -0.000 -0.000 3/13182 140.0 18.060 18.060 18.060 0.000 -0.000 -0.000 3/13182 150.0 16.813 16.813 16.813 0.000 -0.000 -0.000 3/13182 160.0 15.735 15.735 15.735 0.000 -0.000 -0.000 3/13182 170.0 14.793 14.793 14.793 0.000 -0.000 -0.000 3/13182 180.0 13.963 13.963 13.963 0.000 -0.000 -0.000 3/13182 190.0 13.225 13.225 13.225 0.000 -0.000 -0.000 3/13182 200.0 12.564 12.564 12.564 0.000 -0.000 -0.000 3/13182 210.0 11.969 11.969 11.969 0.000 -0.000 -0.000 3/13182 220.0 11.429 11.429 11.429 0.000 -0.000 -0.000 3/13182 230.0 10.938 10.938 10.938 0.000 -0.000 -0.000 3/13182 240.0 10.488 10.488 10.488 0.000 -0.000 -0.000 3/13182 250.0 10.075 10.075 10.075 0.000 -0.000 -0.000 3/13182 260.0 9.694 9.694 9.694 0.000 -0.000 -0.000 3/13182 270.0 9.342 9.342 9.342 0.000 -0.000 -0.000 3/13182 280.0 9.015 9.015 9.015 0.000 -0.000 -0.000 3/13182 290.0 8.711 8.711 8.711 0.000 -0.000 -0.000 3/13182 300.0 8.427 8.427 8.427 0.000 -0.000 -0.000 3/13182 310.0 8.161 8.161 8.161 0.000 -0.000 -0.000 3/13182 320.0 7.912 7.912 7.912 0.000 -0.000 -0.000 3/13182 330.0 7.678 7.678 7.678 0.000 -0.000 -0.000 3/13182 340.0 7.457 7.457 7.457 0.000 -0.000 -0.000 3/13182 350.0 7.250 7.250 7.250 0.000 -0.000 -0.000 3/13182 360.0 7.053 7.053 7.053 0.000 -0.000 -0.000 3/13182 370.0 6.868 6.868 6.868 0.000 -0.000 -0.000 3/13182 380.0 6.691 6.691 6.691 0.000 -0.000 -0.000 3/13182 390.0 6.524 6.524 6.524 0.000 -0.000 -0.000 3/13182 400.0 6.365 6.365 6.365 0.000 -0.000 -0.000 3/13182 410.0 6.214 6.214 6.214 0.000 -0.000 -0.000 3/13182 420.0 6.070 6.070 6.070 0.000 -0.000 -0.000 3/13182 430.0 5.932 5.932 5.932 0.000 -0.000 -0.000 3/13182 440.0 5.801 5.801 5.801 0.000 -0.000 -0.000 3/13182 450.0 5.675 5.675 5.675 0.000 -0.000 -0.000 3/13182 460.0 5.555 5.555 5.555 0.000 -0.000 -0.000 3/13182 470.0 5.440 5.440 5.440 0.000 -0.000 -0.000 3/13182 480.0 5.330 5.330 5.330 0.000 -0.000 -0.000 3/13182 490.0 5.224 5.224 5.224 0.000 -0.000 -0.000 3/13182 500.0 5.122 5.122 5.122 0.000 -0.000 -0.000 3/13182 510.0 5.024 5.024 5.024 0.000 -0.000 -0.000 3/13182 520.0 4.930 4.930 4.930 0.000 -0.000 -0.000 3/13182 530.0 4.839 4.839 4.839 0.000 -0.000 -0.000 3/13182 540.0 4.752 4.752 4.752 0.000 -0.000 -0.000 3/13182 550.0 4.667 4.667 4.667 0.000 -0.000 -0.000 3/13182 560.0 4.586 4.586 4.586 0.000 -0.000 -0.000 3/13182 570.0 4.507 4.507 4.507 0.000 -0.000 -0.000 3/13182 580.0 4.432 4.432 4.432 0.000 -0.000 -0.000 3/13182 590.0 4.358 4.358 4.358 0.000 -0.000 -0.000 3/13182 600.0 4.287 4.287 4.287 0.000 -0.000 -0.000 3/13182 610.0 4.219 4.219 4.219 0.000 -0.000 -0.000 3/13182 620.0 4.152 4.152 4.152 0.000 -0.000 -0.000 3/13182 630.0 4.088 4.088 4.088 0.000 -0.000 -0.000 3/13182 640.0 4.026 4.026 4.026 0.000 -0.000 -0.000 3/13182 650.0 3.965 3.965 3.965 0.000 -0.000 -0.000 3/13182 660.0 3.906 3.906 3.906 0.000 -0.000 -0.000 3/13182 670.0 3.849 3.849 3.849 0.000 -0.000 -0.000 3/13182 680.0 3.794 3.794 3.794 0.000 -0.000 -0.000 3/13182 690.0 3.740 3.740 3.740 0.000 -0.000 -0.000 3/13182 700.0 3.688 3.688 3.688 0.000 -0.000 -0.000 3/13182 710.0 3.637 3.637 3.637 0.000 -0.000 -0.000 3/13182 720.0 3.588 3.588 3.588 0.000 -0.000 -0.000 3/13182 730.0 3.540 3.540 3.540 0.000 -0.000 -0.000 3/13182 740.0 3.493 3.493 3.493 0.000 -0.000 -0.000 3/13182 750.0 3.447 3.447 3.447 0.000 -0.000 -0.000 3/13182 760.0 3.403 3.403 3.403 0.000 -0.000 -0.000 3/13182 770.0 3.360 3.360 3.360 0.000 -0.000 -0.000 3/13182 780.0 3.318 3.318 3.318 0.000 -0.000 -0.000 3/13182 790.0 3.276 3.276 3.276 0.000 -0.000 -0.000 3/13182 800.0 3.236 3.236 3.236 0.000 -0.000 -0.000 3/13182 810.0 3.197 3.197 3.197 0.000 -0.000 -0.000 3/13182 820.0 3.159 3.159 3.159 0.000 -0.000 -0.000 3/13182 830.0 3.122 3.122 3.122 0.000 -0.000 -0.000 3/13182 840.0 3.085 3.085 3.085 0.000 -0.000 -0.000 3/13182 850.0 3.050 3.050 3.050 0.000 -0.000 -0.000 3/13182 860.0 3.015 3.015 3.015 0.000 -0.000 -0.000 3/13182 870.0 2.981 2.981 2.981 0.000 -0.000 -0.000 3/13182 880.0 2.948 2.948 2.948 0.000 -0.000 -0.000 3/13182 890.0 2.915 2.915 2.915 0.000 -0.000 -0.000 3/13182 900.0 2.883 2.883 2.883 0.000 -0.000 -0.000 3/13182 910.0 2.852 2.852 2.852 0.000 -0.000 -0.000 3/13182 920.0 2.822 2.822 2.822 0.000 -0.000 -0.000 3/13182 930.0 2.792 2.792 2.792 0.000 -0.000 -0.000 3/13182 940.0 2.763 2.763 2.763 0.000 -0.000 -0.000 3/13182 950.0 2.734 2.734 2.734 0.000 -0.000 -0.000 3/13182 960.0 2.707 2.707 2.707 0.000 -0.000 -0.000 3/13182 970.0 2.679 2.679 2.679 0.000 -0.000 -0.000 3/13182 980.0 2.652 2.652 2.652 0.000 -0.000 -0.000 3/13182 990.0 2.626 2.626 2.626 0.000 -0.000 -0.000 3/13182 1000.0 2.600 2.600 2.600 0.000 -0.000 -0.000 3/13182Thermal conductivity related properties were written into "kappa-m131313.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 18:32:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|