# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/7788db5e-a7e0-478d-b26b-3e11c6d63607/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 CaTe / Fm-3m (225) / materials id 1519](https://mdr.nims.go.jp/datasets/50110695-c6f7-4ef5-b632-9d351a624a82) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 18:51:34]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)Number of symmetry operations in supercell: 1536------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.147590810000000 3.147590810000000 b 3.147590810000000 0.000000000000000 3.147590810000000 c 3.147590810000000 3.147590810000000 0.000000000000000Atomic positions (fractional): *1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 *2 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.295181620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.295181620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.295181620000000Atomic positions (fractional): *1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 1 3 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 1 4 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 1 *5 Te 0.50000000000000 0.00000000000000 0.00000000000000 127.600 > 2 6 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 2 7 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 2 8 Te 0.00000000000000 0.50000000000000 0.00000000000000 127.600 > 2-------------------------------- super cell --------------------------------Lattice vectors: a 12.590363240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.590363240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.590363240000000Atomic positions (fractional): *1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 1 3 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 1 4 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 1 5 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 1 6 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 1 7 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 1 8 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 1 9 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 1 10 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 1 11 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 1 12 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 1 13 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 1 14 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 1 15 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 1 16 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 1 17 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 1 18 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 1 19 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 1 20 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 1 21 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 1 22 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 1 23 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 1 24 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 1 25 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 1 26 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 1 27 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 1 28 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 1 29 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 1 30 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 1 31 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 1 32 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 1 *33 Te 0.25000000000000 0.00000000000000 0.00000000000000 127.600 > 2 34 Te 0.75000000000000 0.00000000000000 0.00000000000000 127.600 > 2 35 Te 0.25000000000000 0.50000000000000 0.00000000000000 127.600 > 2 36 Te 0.75000000000000 0.50000000000000 0.00000000000000 127.600 > 2 37 Te 0.25000000000000 0.00000000000000 0.50000000000000 127.600 > 2 38 Te 0.75000000000000 0.00000000000000 0.50000000000000 127.600 > 2 39 Te 0.25000000000000 0.50000000000000 0.50000000000000 127.600 > 2 40 Te 0.75000000000000 0.50000000000000 0.50000000000000 127.600 > 2 41 Te 0.25000000000000 0.25000000000000 0.25000000000000 127.600 > 2 42 Te 0.75000000000000 0.25000000000000 0.25000000000000 127.600 > 2 43 Te 0.25000000000000 0.75000000000000 0.25000000000000 127.600 > 2 44 Te 0.75000000000000 0.75000000000000 0.25000000000000 127.600 > 2 45 Te 0.25000000000000 0.25000000000000 0.75000000000000 127.600 > 2 46 Te 0.75000000000000 0.25000000000000 0.75000000000000 127.600 > 2 47 Te 0.25000000000000 0.75000000000000 0.75000000000000 127.600 > 2 48 Te 0.75000000000000 0.75000000000000 0.75000000000000 127.600 > 2 49 Te 0.00000000000000 0.00000000000000 0.25000000000000 127.600 > 2 50 Te 0.50000000000000 0.00000000000000 0.25000000000000 127.600 > 2 51 Te 0.00000000000000 0.50000000000000 0.25000000000000 127.600 > 2 52 Te 0.50000000000000 0.50000000000000 0.25000000000000 127.600 > 2 53 Te 0.00000000000000 0.00000000000000 0.75000000000000 127.600 > 2 54 Te 0.50000000000000 0.00000000000000 0.75000000000000 127.600 > 2 55 Te 0.00000000000000 0.50000000000000 0.75000000000000 127.600 > 2 56 Te 0.50000000000000 0.50000000000000 0.75000000000000 127.600 > 2 57 Te 0.00000000000000 0.25000000000000 0.00000000000000 127.600 > 2 58 Te 0.50000000000000 0.25000000000000 0.00000000000000 127.600 > 2 59 Te 0.00000000000000 0.75000000000000 0.00000000000000 127.600 > 2 60 Te 0.50000000000000 0.75000000000000 0.00000000000000 127.600 > 2 61 Te 0.00000000000000 0.25000000000000 0.50000000000000 127.600 > 2 62 Te 0.50000000000000 0.25000000000000 0.50000000000000 127.600 > 2 63 Te 0.00000000000000 0.75000000000000 0.50000000000000 127.600 > 2 64 Te 0.50000000000000 0.75000000000000 0.50000000000000 127.600 > 2----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.8777890 0.0000000 0.0000000 0.0000000 6.8777890 0.0000000 0.0000000 0.0000000 6.8777890-------------------------- Born effective charges -------------------------- 1 Ca 2.3714175 0.0000000 0.0000000 0.0000000 2.3714175 0.0000000 0.0000000 0.0000000 2.3714175 2 Te -2.3714175 0.0000000 0.0000000 0.0000000 -2.3714175 0.0000000 0.0000000 0.0000000 -2.3714175----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 192/192Permutation basis: 852/852Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 33Number of blocks in projector: 37Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 28Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 5Use standard eigh solver.Tree of FC basis block matrices:- (33, 31), data: False|-- (5, 5), data: True|-- (28, 26), data: True-----Solver_atoms: 1 -- 64 / 64Time (Solver_compr_matrix_reshape): 0.001Solver_block: 80 / 80 - Time: 0.006Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.007--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 192/192Permutation basis: 852/852Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 33Number of blocks in projector: 37Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 28Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 5Use standard eigh solver.Tree of FC basis block matrices:- (33, 31), data: False|-- (5, 5), data: True|-- (28, 26), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 18:51:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 18:51:37]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 2]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.147590810000000 3.147590810000000 b 3.147590810000000 0.000000000000000 3.147590810000000 c 3.147590810000000 3.147590810000000 0.000000000000000Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 2 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600-------------------------------- supercell ---------------------------------Lattice vectors: a 12.590363240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.590363240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.590363240000000Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 1 3 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 1 4 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 1 5 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 1 6 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 1 7 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 1 8 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 1 9 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 1 10 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 1 11 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 1 12 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 1 13 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 1 14 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 1 15 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 1 16 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 1 17 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 1 18 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 1 19 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 1 20 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 1 21 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 1 22 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 1 23 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 1 24 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 1 25 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 1 26 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 1 27 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 1 28 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 1 29 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 1 30 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 1 31 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 1 32 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 1 33 Te 0.25000000000000 0.00000000000000 0.00000000000000 127.600 > 33 34 Te 0.75000000000000 0.00000000000000 0.00000000000000 127.600 > 33 35 Te 0.25000000000000 0.50000000000000 0.00000000000000 127.600 > 33 36 Te 0.75000000000000 0.50000000000000 0.00000000000000 127.600 > 33 37 Te 0.25000000000000 0.00000000000000 0.50000000000000 127.600 > 33 38 Te 0.75000000000000 0.00000000000000 0.50000000000000 127.600 > 33 39 Te 0.25000000000000 0.50000000000000 0.50000000000000 127.600 > 33 40 Te 0.75000000000000 0.50000000000000 0.50000000000000 127.600 > 33 41 Te 0.25000000000000 0.25000000000000 0.25000000000000 127.600 > 33 42 Te 0.75000000000000 0.25000000000000 0.25000000000000 127.600 > 33 43 Te 0.25000000000000 0.75000000000000 0.25000000000000 127.600 > 33 44 Te 0.75000000000000 0.75000000000000 0.25000000000000 127.600 > 33 45 Te 0.25000000000000 0.25000000000000 0.75000000000000 127.600 > 33 46 Te 0.75000000000000 0.25000000000000 0.75000000000000 127.600 > 33 47 Te 0.25000000000000 0.75000000000000 0.75000000000000 127.600 > 33 48 Te 0.75000000000000 0.75000000000000 0.75000000000000 127.600 > 33 49 Te 0.00000000000000 0.00000000000000 0.25000000000000 127.600 > 33 50 Te 0.50000000000000 0.00000000000000 0.25000000000000 127.600 > 33 51 Te 0.00000000000000 0.50000000000000 0.25000000000000 127.600 > 33 52 Te 0.50000000000000 0.50000000000000 0.25000000000000 127.600 > 33 53 Te 0.00000000000000 0.00000000000000 0.75000000000000 127.600 > 33 54 Te 0.50000000000000 0.00000000000000 0.75000000000000 127.600 > 33 55 Te 0.00000000000000 0.50000000000000 0.75000000000000 127.600 > 33 56 Te 0.50000000000000 0.50000000000000 0.75000000000000 127.600 > 33 57 Te 0.00000000000000 0.25000000000000 0.00000000000000 127.600 > 33 58 Te 0.50000000000000 0.25000000000000 0.00000000000000 127.600 > 33 59 Te 0.00000000000000 0.75000000000000 0.00000000000000 127.600 > 33 60 Te 0.50000000000000 0.75000000000000 0.00000000000000 127.600 > 33 61 Te 0.00000000000000 0.25000000000000 0.50000000000000 127.600 > 33 62 Te 0.50000000000000 0.25000000000000 0.50000000000000 127.600 > 33 63 Te 0.00000000000000 0.75000000000000 0.50000000000000 127.600 > 33 64 Te 0.50000000000000 0.75000000000000 0.50000000000000 127.600 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.8777890 0.0000000 0.0000000 0.0000000 6.8777890 0.0000000 0.0000000 0.0000000 6.8777890-------------------------- Born effective charges -------------------------- 1 Ca 2.3714175 0.0000000 0.0000000 0.0000000 2.3714175 0.0000000 0.0000000 0.0000000 2.3714175 2 Te -2.3714175 0.0000000 0.0000000 0.0000000 -2.3714175 0.0000000 0.0000000 0.0000000 -2.3714175----------------------------------------------------------------------------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 (xxx) -0.00000003 (xxx) -0.00000003 (xxx)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 18:51:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 18:51:38]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 2]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.147590810000000 3.147590810000000 b 3.147590810000000 0.000000000000000 3.147590810000000 c 3.147590810000000 3.147590810000000 0.000000000000000Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 2 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600-------------------------------- supercell ---------------------------------Lattice vectors: a 12.590363240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.590363240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.590363240000000Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 1 3 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 1 4 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 1 5 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 1 6 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 1 7 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 1 8 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 1 9 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 1 10 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 1 11 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 1 12 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 1 13 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 1 14 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 1 15 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 1 16 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 1 17 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 1 18 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 1 19 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 1 20 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 1 21 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 1 22 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 1 23 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 1 24 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 1 25 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 1 26 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 1 27 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 1 28 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 1 29 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 1 30 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 1 31 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 1 32 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 1 33 Te 0.25000000000000 0.00000000000000 0.00000000000000 127.600 > 33 34 Te 0.75000000000000 0.00000000000000 0.00000000000000 127.600 > 33 35 Te 0.25000000000000 0.50000000000000 0.00000000000000 127.600 > 33 36 Te 0.75000000000000 0.50000000000000 0.00000000000000 127.600 > 33 37 Te 0.25000000000000 0.00000000000000 0.50000000000000 127.600 > 33 38 Te 0.75000000000000 0.00000000000000 0.50000000000000 127.600 > 33 39 Te 0.25000000000000 0.50000000000000 0.50000000000000 127.600 > 33 40 Te 0.75000000000000 0.50000000000000 0.50000000000000 127.600 > 33 41 Te 0.25000000000000 0.25000000000000 0.25000000000000 127.600 > 33 42 Te 0.75000000000000 0.25000000000000 0.25000000000000 127.600 > 33 43 Te 0.25000000000000 0.75000000000000 0.25000000000000 127.600 > 33 44 Te 0.75000000000000 0.75000000000000 0.25000000000000 127.600 > 33 45 Te 0.25000000000000 0.25000000000000 0.75000000000000 127.600 > 33 46 Te 0.75000000000000 0.25000000000000 0.75000000000000 127.600 > 33 47 Te 0.25000000000000 0.75000000000000 0.75000000000000 127.600 > 33 48 Te 0.75000000000000 0.75000000000000 0.75000000000000 127.600 > 33 49 Te 0.00000000000000 0.00000000000000 0.25000000000000 127.600 > 33 50 Te 0.50000000000000 0.00000000000000 0.25000000000000 127.600 > 33 51 Te 0.00000000000000 0.50000000000000 0.25000000000000 127.600 > 33 52 Te 0.50000000000000 0.50000000000000 0.25000000000000 127.600 > 33 53 Te 0.00000000000000 0.00000000000000 0.75000000000000 127.600 > 33 54 Te 0.50000000000000 0.00000000000000 0.75000000000000 127.600 > 33 55 Te 0.00000000000000 0.50000000000000 0.75000000000000 127.600 > 33 56 Te 0.50000000000000 0.50000000000000 0.75000000000000 127.600 > 33 57 Te 0.00000000000000 0.25000000000000 0.00000000000000 127.600 > 33 58 Te 0.50000000000000 0.25000000000000 0.00000000000000 127.600 > 33 59 Te 0.00000000000000 0.75000000000000 0.00000000000000 127.600 > 33 60 Te 0.50000000000000 0.75000000000000 0.00000000000000 127.600 > 33 61 Te 0.00000000000000 0.25000000000000 0.50000000000000 127.600 > 33 62 Te 0.50000000000000 0.25000000000000 0.50000000000000 127.600 > 33 63 Te 0.00000000000000 0.75000000000000 0.50000000000000 127.600 > 33 64 Te 0.50000000000000 0.75000000000000 0.50000000000000 127.600 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 6.8777890 0.0000000 0.0000000 0.0000000 6.8777890 0.0000000 0.0000000 0.0000000 6.8777890-------------------------- Born effective charges -------------------------- 1 Ca 2.3714175 0.0000000 0.0000000 0.0000000 2.3714175 0.0000000 0.0000000 0.0000000 2.3714175 2 Te -2.3714175 0.0000000 0.0000000 0.0000000 -2.3714175 0.0000000 0.0000000 0.0000000 -2.3714175----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000003 (xxx) -0.00000003 (xxx) -0.00000003 (xxx)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 ... [ 14 14 14 ]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: 1.05, Number of G-points: 307, Lambda: 0.29Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/104) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 104Calculating 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 4.882 ( 0.000 0.000 0.000) 0.000 4.882 ( 0.000 0.000 0.000) 0.000 4.882 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/104) =======================q-point: ( 0.07 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.514 ( -14.971 14.971 14.971) 25.931 0.514 ( -14.971 14.971 14.971) 25.931 0.762 ( -22.057 22.057 22.057) 38.204 4.850 ( 1.868 -1.868 -1.868) 3.235 4.850 ( 1.868 -1.868 -1.868) 3.235 6.523 ( 1.236 -1.236 -1.236) 2.141======================= Grid point 2 (3/104) =======================q-point: ( 0.14 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.015 ( -14.399 14.399 14.399) 24.939 1.015 ( -14.399 14.399 14.399) 24.939 1.490 ( -20.543 20.543 20.543) 35.582 4.764 ( 3.030 -3.030 -3.030) 5.249 4.764 ( 3.030 -3.030 -3.030) 5.249 6.474 ( 1.419 -1.419 -1.419) 2.457======================= Grid point 3 (4/104) =======================q-point: ( 0.21 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.491 ( -13.497 13.497 13.497) 23.377 1.491 ( -13.497 13.497 13.497) 23.377 2.146 ( -17.755 17.755 17.755) 30.752 4.653 ( 3.309 -3.309 -3.309) 5.731 4.653 ( 3.309 -3.309 -3.309) 5.731 6.443 ( 0.215 -0.215 -0.215) 0.372======================= Grid point 4 (5/104) =======================q-point: ( 0.29 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.928 ( -12.099 12.099 12.099) 20.956 1.928 ( -12.099 12.099 12.099) 20.956 2.684 ( -13.693 13.693 13.693) 23.718 4.544 ( 3.069 -3.069 -3.069) 5.315 4.544 ( 3.069 -3.069 -3.069) 5.315 6.467 ( -1.658 1.658 1.658) 2.872======================= Grid point 5 (6/104) =======================q-point: ( 0.36 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.304 ( -9.723 9.723 9.723) 16.841 2.304 ( -9.723 9.723 9.723) 16.841 3.070 ( -8.941 8.941 8.941) 15.486 4.446 ( 2.641 -2.641 -2.641) 4.574 4.446 ( 2.641 -2.641 -2.641) 4.574 6.547 ( -2.774 2.774 2.774) 4.805======================= Grid point 6 (7/104) =======================q-point: ( 0.43 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.572 ( -5.705 5.705 5.705) 9.881 2.572 ( -5.705 5.705 5.705) 9.881 3.294 ( -4.296 4.296 4.296) 7.440 4.370 ( 1.746 -1.746 -1.746) 3.024 4.370 ( 1.746 -1.746 -1.746) 3.024 6.635 ( -2.107 2.107 2.107) 3.650======================= Grid point 7 (8/104) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.672 ( -0.000 0.000 0.000) 0.000 2.672 ( -0.000 0.000 0.000) 0.000 3.366 ( -0.000 0.000 0.000) 0.000 4.338 ( -0.000 0.000 0.000) 0.000 4.338 ( -0.000 0.000 0.000) 0.000 6.674 ( -0.000 0.000 0.000) 0.000======================= Grid point 16 (9/104) =======================q-point: ( 0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.439 ( 0.000 0.000 18.685) 18.685 0.439 ( 0.000 0.000 18.685) 18.685 1.034 ( 0.000 0.000 44.367) 44.367 4.894 ( 0.000 0.000 0.986) 0.986 4.894 ( 0.000 0.000 0.986) 0.986 6.428 ( -0.000 -0.000 -10.226) 10.226======================= Grid point 17 (10/104) =======================q-point: ( 0.14 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.789 ( -11.505 11.505 13.999) 21.464 0.860 ( -15.670 15.670 13.919) 26.169 1.583 ( -5.328 5.328 39.700) 40.409 4.812 ( 6.293 -6.293 0.165) 8.901 4.874 ( 2.885 -2.885 1.474) 4.337 6.353 ( -4.313 4.313 -12.884) 14.255======================= Grid point 18 (11/104) =======================q-point: ( 0.21 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.223 ( -14.187 14.187 10.155) 22.487 1.378 ( -16.125 16.125 12.641) 26.074 2.145 ( -7.703 7.703 32.092) 33.891 4.657 ( 5.691 -5.691 -2.500) 8.428 4.805 ( 4.832 -4.832 2.089) 7.146 6.323 ( -5.216 5.216 -11.234) 13.439======================= Grid point 19 (12/104) =======================q-point: ( 0.29 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.653 ( -14.671 14.671 7.628) 22.106 1.864 ( -13.744 13.744 12.765) 23.253 2.638 ( -7.899 7.899 22.712) 25.311 4.512 ( 3.619 -3.619 -3.929) 6.453 4.709 ( 5.774 -5.774 2.504) 8.541 6.342 ( -6.240 6.240 -8.135) 12.002======================= Grid point 20 (13/104) =======================q-point: ( 0.36 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.054 ( -13.743 13.743 5.781) 20.277 2.280 ( -10.147 10.147 12.116) 18.781 3.002 ( -6.672 6.672 11.922) 15.204 4.410 ( 1.932 -1.932 -2.825) 3.930 4.602 ( 6.039 -6.039 2.324) 8.850 6.418 ( -7.081 7.081 -5.788) 11.566======================= Grid point 21 (14/104) =======================q-point: ( 0.43 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.394 ( -10.905 10.905 4.101) 15.958 2.578 ( -5.103 5.103 8.691) 11.297 3.212 ( -5.394 5.394 1.465) 7.768 4.365 ( 1.146 -1.146 1.084) 1.949 4.490 ( 5.657 -5.657 1.495) 8.138 6.515 ( -6.673 6.673 -5.527) 10.936======================= Grid point 22 (15/104) =======================q-point: ( 0.50 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.621 ( -5.464 5.464 2.204) 8.036 2.680 ( 0.679 -0.679 -0.143) 0.971 3.300 ( -3.850 3.850 -3.667) 6.565 4.382 ( 0.845 -0.845 5.901) 6.021 4.388 ( 3.999 -3.999 0.364) 5.668 6.576 ( -4.806 4.806 -7.198) 9.900======================= Grid point 23 (16/104) =======================q-point: (-0.43 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.553 ( 4.511 -4.511 -10.742) 12.494 2.674 ( 2.175 -2.175 0.148) 3.079 3.299 ( 0.389 -0.389 -4.234) 4.270 4.329 ( 0.796 -0.796 -0.709) 1.330 4.455 ( 0.575 -0.575 9.347) 9.382 6.564 ( -2.472 2.472 -9.399) 10.028======================= Grid point 24 (17/104) =======================q-point: (-0.36 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.262 ( 6.546 -6.546 -17.377) 19.689 2.530 ( 9.441 -9.441 -1.555) 13.442 3.170 ( 6.470 -6.470 -5.281) 10.565 4.336 ( -2.429 2.429 -1.599) 3.789 4.561 ( 0.608 -0.608 11.358) 11.390 6.487 ( -1.131 1.131 -10.552) 10.673======================= Grid point 25 (18/104) =======================q-point: (-0.29 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.881 ( 7.942 -7.942 -20.130) 23.052 2.231 ( 14.404 -14.404 -2.599) 20.535 2.882 ( 12.815 -12.815 -6.812) 19.361 4.396 ( -4.540 4.540 -2.036) 6.735 4.679 ( 0.996 -0.996 12.433) 12.513 6.397 ( -1.598 1.598 -9.879) 10.134======================= Grid point 26 (19/104) =======================q-point: (-0.21 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.455 ( 9.348 -9.348 -19.985) 23.961 1.835 ( 17.345 -17.345 -2.987) 24.711 2.442 ( 18.660 -18.660 -7.267) 27.371 4.493 ( -5.824 5.824 -1.734) 8.417 4.792 ( 1.348 -1.348 12.023) 12.173 6.350 ( -3.260 3.260 -7.642) 8.925======================= Grid point 27 (20/104) =======================q-point: (-0.14 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.013 ( 11.237 -11.237 -15.981) 22.537 1.388 ( 19.090 -19.090 -2.479) 27.111 1.887 ( 23.441 -23.441 -5.362) 33.581 4.617 ( -6.266 6.266 -0.882) 8.906 4.881 ( 1.365 -1.365 8.440) 8.658 6.372 ( -4.484 4.484 -4.344) 7.687======================= Grid point 28 (21/104) =======================q-point: (-0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 427Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.622 ( 13.290 -13.290 0.000) 18.795 0.925 ( 20.077 -20.077 0.000) 28.393 1.280 ( 26.735 -26.735 0.000) 37.808 4.747 ( -5.394 5.394 0.000) 7.628 4.906 ( 1.001 -1.001 0.000) 1.416 6.446 ( -4.019 4.019 0.000) 5.683======================= Grid point 31 (22/104) =======================q-point: ( 0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.835 ( 0.000 0.000 15.923) 15.923 0.835 ( 0.000 0.000 15.923) 15.923 1.985 ( 0.000 0.000 38.818) 38.818 4.924 ( 0.000 0.000 1.497) 1.497 4.924 ( 0.000 0.000 1.497) 1.497 6.094 ( -0.000 -0.000 -18.771) 18.771======================= Grid point 32 (23/104) =======================q-point: ( 0.21 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.099 ( -7.874 7.874 12.739) 16.920 1.166 ( -12.822 12.822 12.602) 22.082 2.424 ( -2.021 2.021 33.144) 33.267 4.823 ( 8.478 -8.478 0.285) 11.993 4.911 ( 2.561 -2.561 1.681) 3.993 5.980 ( -8.429 8.429 -19.071) 22.490======================= Grid point 33 (24/104) =======================q-point: ( 0.29 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.449 ( -11.520 11.520 9.429) 18.824 1.635 ( -16.291 16.291 10.137) 25.171 2.802 ( -2.271 2.271 23.836) 24.051 4.618 ( 7.850 -7.850 -1.270) 11.174 4.851 ( 4.375 -4.375 1.911) 6.476 6.009 ( -10.786 10.786 -15.283) 21.593======================= Grid point 34 (25/104) =======================q-point: ( 0.36 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.822 ( -12.865 12.865 7.084) 19.525 2.107 ( -15.167 15.167 9.091) 23.296 3.044 ( -1.484 1.484 10.444) 10.653 4.473 ( 4.401 -4.401 1.087) 6.318 4.760 ( 5.532 -5.532 1.854) 8.040 6.106 ( -11.019 11.019 -11.984) 19.658======================= Grid point 35 (26/104) =======================q-point: ( 0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.182 ( -12.282 12.282 5.347) 18.174 2.504 ( -10.417 10.417 8.036) 16.781 3.110 ( -1.838 1.838 -3.887) 4.677 4.444 ( 2.094 -2.094 6.261) 6.926 4.644 ( 6.212 -6.212 1.324) 8.885 6.222 ( -10.339 10.339 -11.028) 18.314======================= Grid point 36 (27/104) =======================q-point: ( 0.50 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.484 ( -9.345 9.345 3.683) 13.720 2.687 ( -0.075 0.075 -0.698) 0.706 3.119 ( -6.511 6.511 -6.996) 11.565 4.501 ( 1.420 -1.420 10.059) 10.258 4.512 ( 6.154 -6.154 0.485) 8.716 6.308 ( -8.590 8.590 -12.296) 17.285======================= Grid point 37 (28/104) =======================q-point: (-0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.526 ( 5.007 -5.007 -13.384) 15.142 2.668 ( -3.667 3.667 1.859) 5.509 3.217 ( -4.491 4.491 -1.904) 6.630 4.387 ( 4.600 -4.600 -0.317) 6.513 4.599 ( 1.166 -1.166 12.213) 12.323 6.325 ( -6.235 6.235 -14.360) 16.851======================= Grid point 38 (29/104) =======================q-point: (-0.36 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.214 ( 6.581 -6.581 -17.279) 19.626 2.678 ( 3.911 -3.911 0.177) 5.534 3.228 ( 2.023 -2.023 -1.904) 3.437 4.310 ( 1.442 -1.442 -0.883) 2.223 4.722 ( 0.985 -0.985 13.584) 13.656 6.273 ( -4.355 4.355 -15.365) 16.554======================= Grid point 39 (30/104) =======================q-point: (-0.29 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.855 ( 8.041 -8.041 -16.064) 19.682 2.503 ( 10.801 -10.801 -0.828) 15.297 3.078 ( 8.796 -8.796 -2.781) 12.747 4.304 ( -1.815 1.815 -1.130) 2.804 4.853 ( 1.215 -1.215 13.252) 13.363 6.195 ( -3.869 3.869 -13.638) 14.695======================= Grid point 40 (31/104) =======================q-point: (-0.21 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.497 ( 9.793 -9.793 -10.657) 17.475 2.190 ( 15.430 -15.430 -0.935) 21.842 2.775 ( 14.973 -14.973 -2.455) 21.317 4.362 ( -4.216 4.216 -0.827) 6.020 4.951 ( 1.609 -1.609 8.919) 9.204 6.163 ( -4.573 4.573 -8.022) 10.304======================= Grid point 41 (32/104) =======================q-point: (-0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 428Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.188 ( 11.476 -11.476 0.000) 16.229 1.800 ( 18.056 -18.056 0.000) 25.535 2.359 ( 20.074 -20.074 0.000) 28.389 4.472 ( -5.798 5.798 0.000) 8.200 4.967 ( 1.618 -1.618 0.000) 2.288 6.229 ( -5.097 5.097 0.000) 7.208======================= Grid point 46 (33/104) =======================q-point: ( 0.21 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.154 ( 0.000 0.000 12.082) 12.082 1.154 ( 0.000 0.000 12.082) 12.082 2.756 ( 0.000 0.000 27.957) 27.957 4.957 ( 0.000 0.000 1.361) 1.361 4.957 ( 0.000 0.000 1.361) 1.361 5.612 ( -0.000 -0.000 -22.516) 22.516======================= Grid point 47 (34/104) =======================q-point: ( 0.29 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.353 ( -6.310 6.310 9.529) 13.055 1.418 ( -11.387 11.387 9.471) 18.683 3.025 ( 0.057 -0.057 17.951) 17.951 4.813 ( 9.841 -9.841 -1.042) 13.956 4.945 ( 2.258 -2.258 1.245) 3.427 5.550 ( -12.273 12.273 -16.976) 24.278======================= Grid point 48 (35/104) =======================q-point: ( 0.36 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.639 ( -10.232 10.232 7.153) 16.142 1.836 ( -16.067 16.067 7.465) 23.917 3.131 ( 1.483 -1.483 3.127) 3.766 4.624 ( 6.483 -6.483 3.042) 9.660 4.887 ( 4.031 -4.031 1.147) 5.815 5.681 ( -13.044 13.044 -12.807) 22.456======================= Grid point 49 (36/104) =======================q-point: ( 0.43 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.966 ( -11.970 11.970 5.450) 17.783 2.284 ( -15.754 15.754 6.524) 23.214 3.039 ( 2.176 -2.176 -10.547) 10.987 4.593 ( 2.992 -2.992 9.167) 10.096 4.790 ( 5.416 -5.416 0.847) 7.706 5.827 ( -12.001 12.001 -12.119) 20.855======================= Grid point 50 (37/104) =======================q-point: ( 0.50 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.290 ( -11.414 11.414 4.035) 16.638 2.634 ( -5.904 5.904 1.218) 8.438 2.868 ( -4.515 4.515 -13.232) 14.692 4.662 ( 6.389 -6.389 0.348) 9.041 4.665 ( 1.725 -1.725 11.960) 12.206 5.937 ( -10.338 10.338 -13.635) 19.991======================= Grid point 51 (38/104) =======================q-point: (-0.43 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.469 ( 4.619 -4.619 -16.114) 17.387 2.555 ( -8.254 8.254 2.543) 11.947 3.053 ( -9.504 9.504 0.947) 13.474 4.515 ( 6.491 -6.491 -0.139) 9.180 4.775 ( 1.300 -1.300 13.310) 13.437 5.981 ( -8.288 8.288 -15.779) 19.656======================= Grid point 53 (39/104) =======================q-point: (-0.36 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.169 ( 5.729 -5.729 -14.963) 17.016 2.702 ( -2.453 2.453 1.060) 3.628 3.210 ( -3.154 3.154 0.447) 4.482 4.378 ( 4.963 -4.963 -0.408) 7.031 4.904 ( 1.068 -1.068 13.802) 13.884 5.964 ( -6.516 6.516 -16.138) 18.584======================= Grid point 54 (40/104) =======================q-point: (-0.29 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.884 ( 7.142 -7.142 -9.038) 13.554 2.681 ( 4.869 -4.869 0.076) 6.887 3.203 ( 3.585 -3.585 -0.493) 5.094 4.294 ( 1.807 -1.807 -0.393) 2.585 5.019 ( 1.350 -1.350 10.108) 10.287 5.939 ( -5.669 5.669 -11.153) 13.736======================= Grid point 55 (41/104) =======================q-point: (-0.21 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 427Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.650 ( 8.754 -8.754 0.000) 12.380 2.493 ( 11.292 -11.292 0.000) 15.970 3.046 ( 9.748 -9.748 0.000) 13.785 4.290 ( -1.582 1.582 0.000) 2.238 5.045 ( 1.711 -1.711 0.000) 2.420 5.997 ( -5.301 5.301 0.000) 7.496======================= Grid point 62 (42/104) =======================q-point: ( 0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.381 ( 0.000 0.000 8.025) 8.025 1.381 ( 0.000 0.000 8.025) 8.025 3.173 ( 0.000 0.000 6.466) 6.466 4.982 ( 0.000 0.000 0.798) 0.798 4.982 ( 0.000 0.000 0.798) 0.798 5.165 ( -0.000 -0.000 -14.111) 14.111======================= Grid point 63 (43/104) =======================q-point: ( 0.36 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.530 ( -5.809 5.809 6.076) 10.218 1.594 ( -10.931 10.931 6.053) 16.601 3.146 ( 1.665 -1.665 -8.087) 8.423 4.820 ( 7.408 -7.408 3.060) 10.914 4.966 ( 2.060 -2.060 0.562) 2.967 5.274 ( -11.657 11.657 -7.225) 17.999======================= Grid point 64 (44/104) =======================q-point: ( 0.43 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.772 ( -9.908 9.908 4.539) 14.729 1.974 ( -16.284 16.284 4.715) 23.507 2.940 ( 2.731 -2.731 -17.524) 17.944 4.774 ( 3.464 -3.464 9.133) 10.364 4.903 ( 3.861 -3.861 0.369) 5.472 5.444 ( -10.721 10.721 -8.207) 17.241======================= Grid point 65 (45/104) =======================q-point: ( 0.50 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.066 ( -11.730 11.730 3.353) 16.924 2.403 ( -16.266 16.266 3.953) 23.340 2.662 ( 2.348 -2.348 -19.672) 19.950 4.801 ( 5.410 -5.410 0.131) 7.652 4.839 ( 1.595 -1.595 11.459) 11.679 5.565 ( -9.402 9.402 -10.934) 17.215======================= Grid point 66 (46/104) =======================q-point: ( 0.57 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.361 ( -11.017 11.017 2.156) 15.729 2.376 ( 3.451 -3.451 -15.821) 16.556 2.804 ( -14.108 14.108 2.140) 20.066 4.664 ( 6.521 -6.521 -0.081) 9.222 4.949 ( 0.871 -0.871 12.605) 12.665 5.622 ( -8.036 8.036 -13.691) 17.794======================= Grid point 67 (47/104) =======================q-point: (-0.36 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.143 ( 4.314 -4.314 -9.182) 11.024 2.595 ( -7.701 7.701 0.906) 10.929 3.085 ( -8.739 8.739 0.997) 12.399 4.511 ( 6.653 -6.653 -0.143) 9.410 5.071 ( 0.873 -0.873 11.064) 11.133 5.639 ( -7.273 7.273 -12.311) 16.042======================= Grid point 68 (48/104) =======================q-point: (-0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 428Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.977 ( 5.665 -5.665 0.000) 8.012 2.714 ( -2.025 2.025 0.000) 2.864 3.217 ( -2.410 2.410 0.000) 3.409 4.373 ( 5.083 -5.083 0.000) 7.188 5.116 ( 1.378 -1.378 0.000) 1.948 5.722 ( -6.937 6.937 0.000) 9.810======================= Grid point 77 (49/104) =======================q-point: ( 0.36 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.522 ( 0.000 0.000 4.511) 4.511 1.522 ( 0.000 0.000 4.511) 4.511 3.012 ( -0.000 -0.000 -18.301) 18.301 4.993 ( 0.000 0.000 0.232) 0.232 4.993 ( 0.000 0.000 0.232) 0.232 5.043 ( 0.000 0.000 2.161) 2.161======================= Grid point 78 (50/104) =======================q-point: ( 0.43 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.633 ( -5.818 5.818 3.162) 8.814 1.697 ( -10.968 10.968 3.162) 15.830 2.761 ( 1.325 -1.325 -21.662) 21.743 4.938 ( 2.988 -2.988 5.581) 7.000 4.972 ( 1.977 -1.977 0.078) 2.797 5.187 ( -6.615 6.615 -1.194) 9.431======================= Grid point 79 (51/104) =======================q-point: ( 0.50 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.847 ( -10.015 10.015 2.138) 14.323 2.052 ( -16.675 16.675 2.244) 23.689 2.493 ( 1.742 -1.742 -18.194) 18.360 4.907 ( 3.820 -3.820 -0.007) 5.402 4.980 ( 0.515 -0.515 8.217) 8.249 5.291 ( -5.888 5.888 -5.666) 10.072======================= Grid point 80 (52/104) =======================q-point: ( 0.57 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.117 ( -11.748 11.748 1.124) 16.652 2.286 ( 2.122 -2.122 -10.180) 10.613 2.465 ( -17.188 17.188 1.306) 24.343 4.801 ( 5.441 -5.441 -0.044) 7.694 5.088 ( -0.373 0.373 10.361) 10.374 5.328 ( -5.622 5.622 -9.984) 12.763======================= Grid point 81 (53/104) =======================q-point: (-0.36 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 427Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.171 ( 2.981 -2.981 0.000) 4.215 2.385 ( -10.911 10.911 0.000) 15.431 2.832 ( -13.978 13.978 0.000) 19.768 4.663 ( 6.570 -6.570 0.000) 9.291 5.167 ( 0.854 -0.854 0.000) 1.208 5.390 ( -7.213 7.213 0.000) 10.201======================= Grid point 92 (54/104) =======================q-point: ( 0.43 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.593 ( 0.000 0.000 1.909) 1.909 1.593 ( 0.000 0.000 1.909) 1.909 2.534 ( -0.000 -0.000 -19.493) 19.493 4.995 ( -0.000 -0.000 -0.029) 0.029 4.995 ( -0.000 -0.000 -0.029) 0.029 5.145 ( 0.000 0.000 4.664) 4.664======================= Grid point 93 (55/104) =======================q-point: ( 0.50 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.678 ( -5.941 5.941 0.949) 8.456 1.743 ( -11.127 11.127 0.966) 15.766 2.347 ( 0.641 -0.641 -11.272) 11.308 4.972 ( 1.960 -1.960 -0.034) 2.772 5.017 ( -1.834 1.834 1.353) 2.925 5.195 ( -0.734 0.734 0.962) 1.415======================= Grid point 94 (56/104) =======================q-point: (-0.43 -0.57 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 428Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.871 ( -10.108 10.108 0.000) 14.295 2.077 ( -16.854 16.854 0.000) 23.835 2.262 ( 1.180 -1.180 0.000) 1.668 4.906 ( 3.820 -3.820 0.000) 5.403 5.109 ( -4.763 4.763 0.000) 6.737 5.195 ( 0.376 -0.376 0.000) 0.531======================= Grid point 110 (57/104) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.614 ( 0.000 0.000 0.000) 0.000 1.614 ( 0.000 0.000 0.000) 0.000 2.287 ( 0.000 0.000 0.000) 0.000 4.994 ( 0.000 0.000 0.000) 0.000 4.994 ( 0.000 0.000 0.000) 0.000 5.203 ( 0.000 0.000 0.000) 0.000======================= Grid point 236 (58/104) =======================q-point: ( 0.21 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.946 ( 0.000 8.916 14.156) 16.730 1.239 ( 0.000 27.676 11.653) 30.029 2.061 ( 0.000 7.087 35.578) 36.277 4.695 ( -0.000 -13.537 -0.415) 13.543 4.936 ( 0.000 1.047 1.528) 1.852 6.221 ( -0.000 5.698 -14.632) 15.702======================= Grid point 237 (59/104) =======================q-point: ( 0.29 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.275 ( -12.371 9.224 11.208) 19.072 1.694 ( -3.095 26.442 10.439) 28.596 2.522 ( -2.477 7.088 27.998) 28.987 4.537 ( -0.069 -11.480 -1.633) 11.595 4.916 ( 8.339 1.308 1.620) 8.595 6.164 ( -6.886 4.826 -12.813) 15.326======================= Grid point 238 (60/104) =======================q-point: ( 0.36 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.661 ( -17.199 8.775 8.587) 21.132 2.128 ( -4.005 21.807 9.809) 24.245 2.891 ( -3.142 6.053 17.494) 18.776 4.414 ( -0.625 -7.664 -1.241) 7.789 4.828 ( 11.888 0.740 1.571) 12.015 6.193 ( -11.381 4.307 -9.909) 15.693======================= Grid point 239 (61/104) =======================q-point: ( 0.43 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.046 ( -17.944 8.167 6.667) 20.811 2.482 ( -3.229 13.995 8.446) 16.662 3.116 ( -2.799 5.219 4.865) 7.665 4.356 ( -1.006 -4.601 1.831) 5.053 4.709 ( 12.347 -0.105 1.417) 12.429 6.280 ( -13.212 3.820 -8.290) 16.059======================= Grid point 240 (62/104) =======================q-point: ( 0.50 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.390 ( -14.903 7.095 4.946) 17.231 2.677 ( -0.627 3.248 3.316) 4.683 3.202 ( -3.281 4.827 -4.448) 7.338 4.370 ( -0.793 -2.740 5.611) 6.294 4.586 ( 11.529 -0.156 1.554) 11.635 6.370 ( -12.796 2.373 -8.867) 15.748======================= Grid point 241 (63/104) =======================q-point: (-0.43 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 693Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.628 ( -2.330 0.000 -2.330) 3.296 2.636 ( -2.046 -0.000 -2.046) 2.893 3.222 ( -5.101 0.000 -5.101) 7.213 4.409 ( 3.033 0.000 3.033) 4.290 4.510 ( 6.612 0.000 6.612) 9.350 6.408 ( -10.888 0.000 -10.888) 15.398======================= Grid point 252 (64/104) =======================q-point: ( 0.29 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.239 ( 0.000 6.969 11.336) 13.307 1.486 ( 0.000 24.816 9.978) 26.747 2.777 ( 0.000 1.924 25.940) 26.011 4.691 ( -0.000 -15.777 -0.368) 15.782 4.970 ( 0.000 1.123 1.407) 1.800 5.836 ( -0.000 12.392 -18.028) 21.876======================= Grid point 253 (65/104) =======================q-point: ( 0.36 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.504 ( -10.451 8.036 8.738) 15.817 1.904 ( -3.743 25.767 8.167) 27.288 3.027 ( -0.255 0.571 14.163) 14.177 4.525 ( 0.696 -11.517 0.992) 11.581 4.949 ( 8.108 1.277 1.198) 8.295 5.842 ( -9.408 10.593 -14.422) 20.217======================= Grid point 254 (66/104) =======================q-point: ( 0.43 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.835 ( -15.639 8.243 6.623) 18.878 2.317 ( -5.326 21.469 7.129) 23.240 3.103 ( 0.443 -0.196 -0.709) 0.858 4.458 ( -0.158 -6.579 5.792) 8.767 4.859 ( 11.257 0.432 1.108) 11.319 5.935 ( -13.566 8.319 -12.107) 19.995======================= Grid point 255 (67/104) =======================q-point: ( 0.50 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.180 ( -16.561 7.947 5.063) 19.054 2.632 ( -3.581 9.838 4.439) 11.372 3.036 ( -0.690 3.743 -10.896) 11.542 4.490 ( -0.602 -4.750 8.968) 10.166 4.741 ( 11.816 -0.067 1.701) 11.938 6.041 ( -14.102 6.245 -12.281) 19.715======================= Grid point 256 (68/104) =======================q-point: ( 0.57 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.486 ( -12.977 6.775 3.462) 15.043 2.616 ( 2.826 -4.411 -10.590) 11.815 3.068 ( -6.075 7.220 -3.608) 10.102 4.514 ( 3.937 -3.862 4.006) 6.817 4.673 ( 7.072 0.223 8.177) 10.813 6.104 ( -12.714 3.888 -14.093) 19.375======================= Grid point 257 (69/104) =======================q-point: (-0.36 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.343 ( 4.768 -6.400 -16.474) 18.305 2.679 ( -4.524 2.932 1.487) 5.592 3.152 ( -7.082 -2.113 -0.974) 7.454 4.429 ( 8.034 -0.314 -0.037) 8.040 4.753 ( 1.948 -0.781 13.010) 13.178 6.096 ( -10.741 1.472 -15.778) 19.144======================= Grid point 258 (70/104) =======================q-point: (-0.29 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.017 ( 6.144 -7.552 -15.269) 18.109 2.662 ( 4.065 -7.427 -0.602) 8.488 3.162 ( -3.321 -5.060 -0.692) 6.092 4.352 ( 6.306 2.369 -0.632) 6.766 4.879 ( 1.068 -1.103 13.313) 13.401 6.036 ( -9.612 -0.483 -15.190) 17.982======================= Grid point 259 (71/104) =======================q-point: (-0.21 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.701 ( 7.866 -8.783 -9.601) 15.206 2.431 ( 7.545 -18.180 -1.165) 19.718 3.077 ( 7.943 -4.573 -0.779) 9.199 4.337 ( 2.369 5.121 -0.490) 5.663 4.984 ( 1.239 -1.661 9.303) 9.531 5.986 ( -10.274 -1.937 -9.860) 14.371======================= Grid point 260 (72/104) =======================q-point: (-0.14 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.436 ( 9.933 -9.679 0.000) 13.869 2.082 ( 9.043 -24.461 0.000) 26.079 2.856 ( 19.654 -5.597 -0.000) 20.435 4.405 ( -0.649 8.697 -0.000) 8.721 5.004 ( 1.533 -1.756 0.000) 2.331 6.024 ( -11.956 -3.468 0.000) 12.449======================= Grid point 267 (73/104) =======================q-point: ( 0.36 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.454 ( 0.000 6.048 7.675) 9.771 1.685 ( 0.000 23.164 7.413) 24.322 3.150 ( 0.000 -1.859 4.735) 5.087 4.692 ( -0.000 -13.489 1.675) 13.592 4.996 ( 0.000 1.222 0.853) 1.491 5.471 ( -0.000 14.787 -12.866) 19.600======================= Grid point 268 (74/104) =======================q-point: ( 0.43 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.667 ( -9.979 7.366 5.697) 13.649 2.065 ( -4.056 25.179 5.984) 26.196 3.083 ( 1.217 -3.282 -9.287) 9.925 4.621 ( 0.245 -7.951 7.595) 10.998 4.970 ( 7.873 1.306 0.647) 8.007 5.551 ( -9.990 10.884 -10.774) 18.285======================= Grid point 269 (75/104) =======================q-point: ( 0.50 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.959 ( -15.466 7.824 4.286) 17.855 2.454 ( -6.032 20.587 4.916) 22.009 2.874 ( 1.721 -1.919 -17.274) 17.465 4.653 ( -0.381 -5.623 9.828) 11.330 4.884 ( 10.346 0.734 1.523) 10.483 5.665 ( -12.583 7.954 -11.426) 18.766======================= Grid point 270 (76/104) =======================q-point: ( 0.57 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.274 ( -16.182 7.602 3.120) 18.149 2.549 ( 2.353 -4.054 -14.923) 15.642 2.841 ( -7.013 15.214 -0.620) 16.764 4.661 ( 4.627 -5.164 3.660) 7.840 4.841 ( 5.764 0.349 8.774) 10.504 5.743 ( -12.105 5.731 -13.611) 19.096======================= Grid point 271 (77/104) =======================q-point: (-0.36 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.275 ( 3.575 -5.420 -15.235) 16.560 2.548 ( -11.925 6.358 1.823) 13.636 3.055 ( -7.679 5.138 0.831) 9.277 4.548 ( 8.873 -2.913 0.322) 9.344 4.931 ( 1.494 -0.880 12.708) 12.826 5.762 ( -10.783 3.852 -15.140) 18.982======================= Grid point 272 (78/104) =======================q-point: (-0.29 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.019 ( 4.694 -6.608 -9.061) 12.157 2.701 ( -3.399 1.547 0.468) 3.764 3.148 ( -7.376 -3.799 0.126) 8.298 4.426 ( 8.992 -0.377 -0.132) 9.001 5.044 ( 0.845 -1.467 10.479) 10.615 5.753 ( -10.086 2.351 -11.860) 15.745======================= Grid point 273 (79/104) =======================q-point: (-0.21 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.821 ( 6.229 -7.945 0.000) 10.095 2.654 ( 4.120 -9.084 0.000) 9.974 3.155 ( -2.476 -4.983 0.000) 5.564 4.344 ( 6.579 2.245 -0.000) 6.952 5.078 ( 1.187 -1.908 0.000) 2.248 5.813 ( -10.266 0.571 0.000) 10.282======================= Grid point 282 (80/104) =======================q-point: ( 0.43 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.590 ( 0.000 5.600 4.348) 7.090 1.821 ( 0.000 22.962 4.667) 23.432 2.974 ( -0.000 -3.088 -17.825) 18.091 4.800 ( 0.000 -8.068 7.030) 10.701 5.009 ( 0.000 1.328 0.283) 1.357 5.269 ( 0.000 10.536 -5.372) 11.826======================= Grid point 283 (81/104) =======================q-point: ( 0.50 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.765 ( -10.301 7.008 3.007) 12.817 2.174 ( -4.187 25.408 3.624) 26.005 2.707 ( 1.139 -3.089 -20.418) 20.681 4.818 ( -0.148 -5.369 8.195) 9.798 4.986 ( 6.602 1.477 1.151) 6.862 5.353 ( -7.789 6.914 -6.961) 12.527======================= Grid point 284 (82/104) =======================q-point: ( 0.57 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.031 ( -15.911 7.566 2.062) 17.739 2.432 ( 1.425 -3.039 -15.834) 16.186 2.554 ( -6.624 21.995 1.156) 23.000 4.807 ( 5.099 -4.328 2.530) 7.151 4.984 ( 2.819 0.463 8.155) 8.640 5.420 ( -9.047 4.971 -10.206) 14.517======================= Grid point 285 (83/104) =======================q-point: (-0.36 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.216 ( 2.167 -4.055 -9.550) 10.599 2.322 ( -16.134 7.437 0.990) 17.793 2.867 ( -7.929 14.332 1.034) 16.411 4.692 ( 8.611 -3.773 0.286) 9.405 5.084 ( 0.313 -0.649 10.606) 10.630 5.446 ( -9.206 4.253 -11.548) 15.369======================= Grid point 287 (84/104) =======================q-point: (-0.29 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.078 ( 3.236 -5.272 0.000) 6.186 2.569 ( -11.644 6.137 0.000) 13.162 3.067 ( -7.905 3.926 0.000) 8.826 4.550 ( 9.559 -2.665 -0.000) 9.924 5.140 ( 0.733 -1.539 0.000) 1.705 5.523 ( -10.072 4.103 0.000) 10.875======================= Grid point 298 (85/104) =======================q-point: ( 0.50 0.43 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.658 ( 0.000 5.400 1.846) 5.707 1.899 ( 0.000 23.388 2.206) 23.492 2.513 ( -0.000 -1.794 -18.794) 18.880 4.944 ( 0.000 -3.409 4.483) 5.632 5.012 ( 0.000 1.410 0.003) 1.410 5.202 ( 0.000 3.765 -0.958) 3.885======================= Grid point 299 (86/104) =======================q-point: ( 0.57 0.43 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.809 ( -10.710 6.859 0.914) 12.752 2.229 ( -4.230 25.803 1.211) 26.176 2.317 ( 0.644 -2.077 -10.685) 10.904 4.925 ( 5.074 -2.205 1.303) 5.684 5.056 ( -2.746 1.525 4.381) 5.390 5.223 ( -2.785 1.526 -4.447) 5.465======================= Grid point 300 (87/104) =======================q-point: (-0.36 -0.57 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.054 ( -16.179 7.504 0.000) 17.835 2.217 ( 1.241 -2.838 0.000) 3.097 2.578 ( -6.991 22.112 -0.000) 23.191 4.826 ( 7.600 -3.135 -0.000) 8.221 5.180 ( 0.334 -0.932 0.000) 0.991 5.211 ( -8.260 4.076 0.000) 9.210======================= Grid point 315 (88/104) =======================q-point: (-0.43 -0.50 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 399Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.678 ( 0.000 5.344 0.000) 5.344 1.924 ( 0.000 23.642 0.000) 23.642 2.275 ( -0.000 -1.163 0.000) 1.163 4.991 ( -0.000 -0.352 0.000) 0.352 5.011 ( 0.000 1.441 0.000) 1.441 5.199 ( -0.000 -0.390 0.000) 0.390======================= Grid point 476 (89/104) =======================q-point: ( 0.43 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.629 ( 0.000 8.643 6.942) 11.085 2.258 ( 0.000 24.127 6.663) 25.030 3.110 ( 0.000 -0.861 0.718) 1.121 4.455 ( -0.000 -7.458 5.715) 9.396 5.034 ( 0.000 1.925 0.998) 2.168 5.733 ( -0.000 7.729 -12.784) 14.939======================= Grid point 477 (90/104) =======================q-point: ( 0.50 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.849 ( -9.437 8.124 5.179) 13.486 2.570 ( -1.499 15.797 4.756) 16.565 3.042 ( 0.437 1.336 -10.689) 10.781 4.480 ( -0.264 -4.524 9.471) 10.499 5.007 ( 9.435 1.764 0.747) 9.628 5.730 ( -10.727 4.548 -11.660) 16.484======================= Grid point 478 (91/104) =======================q-point: ( 0.57 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 1376Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.131 ( -15.332 7.131 3.917) 17.357 2.656 ( 0.854 -2.212 -7.380) 7.751 2.988 ( -1.449 9.624 -7.201) 12.107 4.551 ( 0.427 -2.895 9.741) 10.171 4.907 ( 11.875 1.127 1.787) 12.061 5.783 ( -14.463 2.150 -12.239) 19.068======================= Grid point 479 (92/104) =======================q-point: (-0.36 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 693Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.416 ( -6.804 0.000 -6.804) 9.623 2.443 ( -6.454 -0.000 -6.454) 9.128 3.032 ( -2.554 0.000 -2.554) 3.612 4.596 ( 4.997 0.000 4.997) 7.067 4.845 ( 7.270 0.000 7.270) 10.281 5.810 ( -13.866 0.000 -13.866) 19.610======================= Grid point 492 (93/104) =======================q-point: ( 0.50 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.752 ( 0.000 8.074 3.982) 9.002 2.387 ( 0.000 23.334 4.726) 23.808 2.896 ( -0.000 -2.761 -17.318) 17.536 4.649 ( 0.000 -5.398 10.109) 11.460 5.049 ( 0.000 2.094 0.415) 2.135 5.471 ( -0.000 6.758 -10.016) 12.082======================= Grid point 493 (94/104) =======================q-point: ( 0.57 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.938 ( -9.820 7.725 2.738) 12.791 2.576 ( 0.266 -0.979 -11.100) 11.146 2.752 ( -1.452 15.893 -5.266) 16.806 4.710 ( 0.637 -4.030 9.716) 10.538 5.024 ( 8.022 1.774 1.073) 8.285 5.475 ( -9.680 3.530 -10.601) 14.783======================= Grid point 494 (95/104) =======================q-point: ( 0.64 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.196 ( -15.654 6.741 1.782) 17.137 2.336 ( 1.532 -5.090 -15.666) 16.543 2.936 ( -2.926 9.493 0.281) 9.938 4.729 ( 5.868 -2.120 4.788) 7.865 4.993 ( 4.756 0.243 6.596) 8.135 5.501 ( -11.556 1.879 -12.216) 16.920======================= Grid point 495 (96/104) =======================q-point: (-0.29 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.099 ( 2.453 -6.252 -9.448) 11.592 2.473 ( -15.967 5.869 0.917) 17.036 3.007 ( -3.328 -3.079 -0.298) 4.544 4.652 ( 10.059 0.595 0.787) 10.107 5.061 ( 0.767 -1.381 9.488) 9.619 5.506 ( -11.218 0.793 -11.221) 15.887======================= Grid point 496 (97/104) =======================q-point: (-0.21 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.932 ( 3.584 -7.437 0.000) 8.255 2.664 ( -5.957 0.627 0.000) 5.990 2.975 ( -8.710 -9.780 0.000) 13.096 4.554 ( 10.684 2.665 -0.000) 11.012 5.098 ( 0.580 -2.092 0.000) 2.171 5.561 ( -11.418 -1.034 0.000) 11.464======================= Grid point 507 (98/104) =======================q-point: ( 0.57 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.815 ( 0.000 7.795 1.697) 7.978 2.441 ( -0.000 3.134 -10.332) 10.797 2.490 ( -0.000 17.859 -4.865) 18.510 4.863 ( 0.000 -3.579 8.046) 8.806 5.054 ( 0.000 2.224 0.083) 2.225 5.280 ( -0.000 2.667 -6.859) 7.360======================= Grid point 508 (99/104) =======================q-point: ( 0.64 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.977 ( -10.238 7.543 0.840) 12.744 2.249 ( 0.660 -3.951 -10.043) 10.813 2.755 ( -2.298 18.123 0.885) 18.290 4.874 ( 6.362 -2.120 3.736) 7.677 5.085 ( -0.326 0.980 5.127) 5.230 5.254 ( -6.368 1.041 -8.810) 10.920======================= Grid point 509 (100/104) =======================q-point: (-0.29 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.129 ( 1.359 -5.047 0.000) 5.227 2.218 ( -16.094 6.764 0.000) 17.458 2.943 ( -3.089 8.122 -0.000) 8.690 4.775 ( 9.827 -1.019 -0.000) 9.879 5.151 ( 0.268 -1.649 0.000) 1.671 5.286 ( -10.396 2.362 0.000) 10.661======================= Grid point 522 (101/104) =======================q-point: (-0.36 -0.50 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 399Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.833 ( 0.000 7.713 0.000) 7.713 2.231 ( -0.000 -2.794 0.000) 2.794 2.503 ( 0.000 24.150 0.000) 24.150 4.974 ( -0.000 -1.203 0.000) 1.203 5.055 ( 0.000 2.272 0.000) 2.272 5.184 ( -0.000 -0.960 0.000) 0.960======================= Grid point 713 (102/104) =======================q-point: ( 0.64 0.43 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.989 ( 0.000 7.162 1.521) 7.322 2.354 ( -0.000 -5.131 -16.005) 16.807 2.905 ( -0.000 11.291 0.082) 11.292 4.791 ( 0.000 -2.339 9.738) 10.015 5.106 ( 0.000 2.225 0.181) 2.232 5.312 ( -0.000 0.116 -10.124) 10.125======================= Grid point 714 (103/104) =======================q-point: (-0.29 0.43 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 693Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.130 ( -4.179 0.000 -4.178) 5.909 2.140 ( -4.960 -0.000 -4.960) 7.015 2.972 ( -0.474 0.000 -0.474) 0.670 4.846 ( 5.742 0.000 5.742) 8.120 5.096 ( 3.133 0.000 3.133) 4.431 5.266 ( -9.225 0.000 -9.225) 13.046======================= Grid point 729 (104/104) =======================q-point: (-0.29 -0.50 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.84e-04 Number of triplets: 399Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.005 ( 0.000 7.077 0.000) 7.077 2.143 ( -0.000 -4.976 0.000) 4.976 2.910 ( 0.000 9.948 0.000) 9.948 4.945 ( -0.000 -0.956 0.000) 0.956 5.108 ( 0.000 2.274 0.000) 2.274 5.154 ( -0.000 -1.689 0.000) 1.689=================== 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 3/16464 10.0 612.550 612.550 612.550 -0.000 -0.000 0.000 3/16464 20.0 251.205 251.205 251.205 -0.000 -0.000 0.000 3/16464 30.0 155.186 155.186 155.186 -0.000 -0.000 0.000 3/16464 40.0 109.984 109.984 109.984 -0.000 -0.000 0.000 3/16464 50.0 82.438 82.438 82.438 -0.000 -0.000 0.000 3/16464 60.0 65.015 65.015 65.015 -0.000 -0.000 0.000 3/16464 70.0 53.492 53.492 53.492 -0.000 -0.000 0.000 3/16464 80.0 45.462 45.462 45.462 -0.000 -0.000 0.000 3/16464 90.0 39.592 39.592 39.592 -0.000 -0.000 0.000 3/16464 100.0 35.124 35.124 35.124 -0.000 -0.000 0.000 3/16464 110.0 31.609 31.609 31.609 -0.000 -0.000 0.000 3/16464 120.0 28.769 28.769 28.769 -0.000 -0.000 0.000 3/16464 130.0 26.422 26.422 26.422 -0.000 -0.000 0.000 3/16464 140.0 24.448 24.448 24.448 -0.000 -0.000 0.000 3/16464 150.0 22.762 22.762 22.762 -0.000 -0.000 0.000 3/16464 160.0 21.304 21.304 21.304 -0.000 -0.000 0.000 3/16464 170.0 20.030 20.030 20.030 -0.000 -0.000 0.000 3/16464 180.0 18.905 18.905 18.905 -0.000 -0.000 0.000 3/16464 190.0 17.905 17.905 17.905 -0.000 -0.000 0.000 3/16464 200.0 17.009 17.009 17.009 -0.000 -0.000 0.000 3/16464 210.0 16.201 16.201 16.201 -0.000 -0.000 0.000 3/16464 220.0 15.468 15.468 15.468 -0.000 -0.000 0.000 3/16464 230.0 14.801 14.801 14.801 -0.000 -0.000 0.000 3/16464 240.0 14.191 14.191 14.191 -0.000 -0.000 0.000 3/16464 250.0 13.630 13.630 13.630 -0.000 -0.000 0.000 3/16464 260.0 13.112 13.112 13.112 -0.000 -0.000 0.000 3/16464 270.0 12.634 12.634 12.634 -0.000 -0.000 0.000 3/16464 280.0 12.190 12.190 12.190 -0.000 -0.000 0.000 3/16464 290.0 11.776 11.776 11.776 -0.000 -0.000 0.000 3/16464 300.0 11.390 11.390 11.390 -0.000 -0.000 0.000 3/16464 310.0 11.030 11.030 11.030 -0.000 -0.000 0.000 3/16464 320.0 10.691 10.691 10.691 -0.000 -0.000 0.000 3/16464 330.0 10.373 10.373 10.373 -0.000 -0.000 0.000 3/16464 340.0 10.074 10.074 10.074 -0.000 -0.000 0.000 3/16464 350.0 9.792 9.792 9.792 -0.000 -0.000 0.000 3/16464 360.0 9.525 9.525 9.525 -0.000 -0.000 0.000 3/16464 370.0 9.273 9.273 9.273 -0.000 -0.000 0.000 3/16464 380.0 9.034 9.034 9.034 -0.000 -0.000 0.000 3/16464 390.0 8.807 8.807 8.807 -0.000 -0.000 0.000 3/16464 400.0 8.591 8.591 8.591 -0.000 -0.000 0.000 3/16464 410.0 8.385 8.385 8.385 -0.000 -0.000 0.000 3/16464 420.0 8.190 8.190 8.190 -0.000 -0.000 0.000 3/16464 430.0 8.003 8.003 8.003 -0.000 -0.000 0.000 3/16464 440.0 7.825 7.825 7.825 -0.000 -0.000 0.000 3/16464 450.0 7.654 7.654 7.654 -0.000 -0.000 0.000 3/16464 460.0 7.491 7.491 7.491 -0.000 -0.000 0.000 3/16464 470.0 7.335 7.335 7.335 -0.000 -0.000 0.000 3/16464 480.0 7.185 7.185 7.185 -0.000 -0.000 0.000 3/16464 490.0 7.042 7.042 7.042 -0.000 -0.000 0.000 3/16464 500.0 6.903 6.903 6.903 -0.000 -0.000 0.000 3/16464 510.0 6.771 6.771 6.771 -0.000 -0.000 0.000 3/16464 520.0 6.643 6.643 6.643 -0.000 -0.000 0.000 3/16464 530.0 6.520 6.520 6.520 -0.000 -0.000 0.000 3/16464 540.0 6.402 6.402 6.402 -0.000 -0.000 0.000 3/16464 550.0 6.287 6.287 6.287 -0.000 -0.000 0.000 3/16464 560.0 6.177 6.177 6.177 -0.000 -0.000 0.000 3/16464 570.0 6.071 6.071 6.071 -0.000 -0.000 0.000 3/16464 580.0 5.968 5.968 5.968 -0.000 -0.000 0.000 3/16464 590.0 5.869 5.869 5.869 -0.000 -0.000 0.000 3/16464 600.0 5.773 5.773 5.773 -0.000 -0.000 0.000 3/16464 610.0 5.680 5.680 5.680 -0.000 -0.000 0.000 3/16464 620.0 5.590 5.590 5.590 -0.000 -0.000 0.000 3/16464 630.0 5.503 5.503 5.503 -0.000 -0.000 0.000 3/16464 640.0 5.418 5.418 5.418 -0.000 -0.000 0.000 3/16464 650.0 5.336 5.336 5.336 -0.000 -0.000 0.000 3/16464 660.0 5.257 5.257 5.257 -0.000 -0.000 0.000 3/16464 670.0 5.180 5.180 5.180 -0.000 -0.000 0.000 3/16464 680.0 5.105 5.105 5.105 -0.000 -0.000 0.000 3/16464 690.0 5.032 5.032 5.032 -0.000 -0.000 0.000 3/16464 700.0 4.962 4.962 4.962 -0.000 -0.000 0.000 3/16464 710.0 4.893 4.893 4.893 -0.000 -0.000 0.000 3/16464 720.0 4.826 4.826 4.826 -0.000 -0.000 0.000 3/16464 730.0 4.761 4.761 4.761 -0.000 -0.000 0.000 3/16464 740.0 4.698 4.698 4.698 -0.000 -0.000 0.000 3/16464 750.0 4.636 4.636 4.636 -0.000 -0.000 0.000 3/16464 760.0 4.576 4.576 4.576 -0.000 -0.000 0.000 3/16464 770.0 4.518 4.518 4.518 -0.000 -0.000 0.000 3/16464 780.0 4.461 4.461 4.461 -0.000 -0.000 0.000 3/16464 790.0 4.405 4.405 4.405 -0.000 -0.000 0.000 3/16464 800.0 4.351 4.351 4.351 -0.000 -0.000 0.000 3/16464 810.0 4.298 4.298 4.298 -0.000 -0.000 0.000 3/16464 820.0 4.246 4.246 4.246 -0.000 -0.000 0.000 3/16464 830.0 4.196 4.196 4.196 -0.000 -0.000 0.000 3/16464 840.0 4.147 4.147 4.147 -0.000 -0.000 0.000 3/16464 850.0 4.099 4.099 4.099 -0.000 -0.000 0.000 3/16464 860.0 4.052 4.052 4.052 -0.000 -0.000 0.000 3/16464 870.0 4.006 4.006 4.006 -0.000 -0.000 0.000 3/16464 880.0 3.961 3.961 3.961 -0.000 -0.000 0.000 3/16464 890.0 3.917 3.917 3.917 -0.000 -0.000 0.000 3/16464 900.0 3.874 3.874 3.874 -0.000 -0.000 0.000 3/16464 910.0 3.832 3.832 3.832 -0.000 -0.000 0.000 3/16464 920.0 3.791 3.791 3.791 -0.000 -0.000 0.000 3/16464 930.0 3.751 3.751 3.751 -0.000 -0.000 0.000 3/16464 940.0 3.712 3.712 3.712 -0.000 -0.000 0.000 3/16464 950.0 3.673 3.673 3.673 -0.000 -0.000 0.000 3/16464 960.0 3.635 3.635 3.635 -0.000 -0.000 0.000 3/16464 970.0 3.598 3.598 3.598 -0.000 -0.000 0.000 3/16464 980.0 3.562 3.562 3.562 -0.000 -0.000 0.000 3/16464 990.0 3.527 3.527 3.527 -0.000 -0.000 0.000 3/16464 1000.0 3.492 3.492 3.492 -0.000 -0.000 0.000 3/16464Thermal conductivity related properties were written into "kappa-m141414.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 18:51:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|