# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/1573f552-4c6f-4586-9d1e-0c068324d3d9/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 TlCl / Fm-3m (225) / materials id 569639](https://mdr.nims.go.jp/datasets/77677b1c-5ccc-44a3-bf30-303bcf161b07) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 18:43:34]-------------------------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 3.142286715000000 3.142286715000000 b 3.142286715000000 0.000000000000000 3.142286715000000 c 3.142286715000000 3.142286715000000 0.000000000000000Atomic positions (fractional): *1 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 *2 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.284573429999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.284573429999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.284573429999999Atomic positions (fractional): *1 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 1 2 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 1 3 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 1 4 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 1 *5 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 2 6 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 2 7 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 2 8 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 2-------------------------------- super cell --------------------------------Lattice vectors: a 12.569146859999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.569146859999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.569146859999998Atomic positions (fractional): *1 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 1 2 Tl 0.50000000000000 0.00000000000000 0.00000000000000 204.383 > 1 3 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 1 4 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 1 5 Tl 0.00000000000000 0.00000000000000 0.50000000000000 204.383 > 1 6 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 1 7 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 1 8 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 1 9 Tl 0.00000000000000 0.25000000000000 0.25000000000000 204.383 > 1 10 Tl 0.50000000000000 0.25000000000000 0.25000000000000 204.383 > 1 11 Tl 0.00000000000000 0.75000000000000 0.25000000000000 204.383 > 1 12 Tl 0.50000000000000 0.75000000000000 0.25000000000000 204.383 > 1 13 Tl 0.00000000000000 0.25000000000000 0.75000000000000 204.383 > 1 14 Tl 0.50000000000000 0.25000000000000 0.75000000000000 204.383 > 1 15 Tl 0.00000000000000 0.75000000000000 0.75000000000000 204.383 > 1 16 Tl 0.50000000000000 0.75000000000000 0.75000000000000 204.383 > 1 17 Tl 0.25000000000000 0.00000000000000 0.25000000000000 204.383 > 1 18 Tl 0.75000000000000 0.00000000000000 0.25000000000000 204.383 > 1 19 Tl 0.25000000000000 0.50000000000000 0.25000000000000 204.383 > 1 20 Tl 0.75000000000000 0.50000000000000 0.25000000000000 204.383 > 1 21 Tl 0.25000000000000 0.00000000000000 0.75000000000000 204.383 > 1 22 Tl 0.75000000000000 0.00000000000000 0.75000000000000 204.383 > 1 23 Tl 0.25000000000000 0.50000000000000 0.75000000000000 204.383 > 1 24 Tl 0.75000000000000 0.50000000000000 0.75000000000000 204.383 > 1 25 Tl 0.25000000000000 0.25000000000000 0.00000000000000 204.383 > 1 26 Tl 0.75000000000000 0.25000000000000 0.00000000000000 204.383 > 1 27 Tl 0.25000000000000 0.75000000000000 0.00000000000000 204.383 > 1 28 Tl 0.75000000000000 0.75000000000000 0.00000000000000 204.383 > 1 29 Tl 0.25000000000000 0.25000000000000 0.50000000000000 204.383 > 1 30 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 > 1 31 Tl 0.25000000000000 0.75000000000000 0.50000000000000 204.383 > 1 32 Tl 0.75000000000000 0.75000000000000 0.50000000000000 204.383 > 1 *33 Cl 0.25000000000000 0.00000000000000 0.00000000000000 35.453 > 2 34 Cl 0.75000000000000 0.00000000000000 0.00000000000000 35.453 > 2 35 Cl 0.25000000000000 0.50000000000000 0.00000000000000 35.453 > 2 36 Cl 0.75000000000000 0.50000000000000 0.00000000000000 35.453 > 2 37 Cl 0.25000000000000 0.00000000000000 0.50000000000000 35.453 > 2 38 Cl 0.75000000000000 0.00000000000000 0.50000000000000 35.453 > 2 39 Cl 0.25000000000000 0.50000000000000 0.50000000000000 35.453 > 2 40 Cl 0.75000000000000 0.50000000000000 0.50000000000000 35.453 > 2 41 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 2 42 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 2 43 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 2 44 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 2 45 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 2 46 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 2 47 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 2 48 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 2 49 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 2 50 Cl 0.50000000000000 0.00000000000000 0.25000000000000 35.453 > 2 51 Cl 0.00000000000000 0.50000000000000 0.25000000000000 35.453 > 2 52 Cl 0.50000000000000 0.50000000000000 0.25000000000000 35.453 > 2 53 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 2 54 Cl 0.50000000000000 0.00000000000000 0.75000000000000 35.453 > 2 55 Cl 0.00000000000000 0.50000000000000 0.75000000000000 35.453 > 2 56 Cl 0.50000000000000 0.50000000000000 0.75000000000000 35.453 > 2 57 Cl 0.00000000000000 0.25000000000000 0.00000000000000 35.453 > 2 58 Cl 0.50000000000000 0.25000000000000 0.00000000000000 35.453 > 2 59 Cl 0.00000000000000 0.75000000000000 0.00000000000000 35.453 > 2 60 Cl 0.50000000000000 0.75000000000000 0.00000000000000 35.453 > 2 61 Cl 0.00000000000000 0.25000000000000 0.50000000000000 35.453 > 2 62 Cl 0.50000000000000 0.25000000000000 0.50000000000000 35.453 > 2 63 Cl 0.00000000000000 0.75000000000000 0.50000000000000 35.453 > 2 64 Cl 0.50000000000000 0.75000000000000 0.50000000000000 35.453 > 2----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.8129970 0.0000000 0.0000000 0.0000000 4.8129970 0.0000000 0.0000000 0.0000000 4.8129970-------------------------- Born effective charges -------------------------- 1 Tl 1.8876205 0.0000000 0.0000000 0.0000000 1.8876205 0.0000000 0.0000000 0.0000000 1.8876205 2 Cl -1.8876205 0.0000000 0.0000000 0.0000000 -1.8876205 0.0000000 0.0000000 0.0000000 -1.8876205----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 192/192Permutation basis: 852/852Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 33Number of blocks in projector: 33Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 28Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 3Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 2Use standard eigh solver.Tree of FC basis block matrices:- (33, 31), data: False|-- (2, 2), data: True|-- (3, 3), data: True|-- (28, 26), data: True-----Solver_atoms: 1 -- 64 / 64Time (Solver_compr_matrix_reshape): 0.001Solver_block: 80 / 80 - Time: 0.006Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.007--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 192/192Permutation basis: 852/852Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 33Number of blocks in projector: 33Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 28Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 3Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 2Use standard eigh solver.Tree of FC basis block matrices:- (33, 31), data: False|-- (2, 2), data: True|-- (3, 3), data: True|-- (28, 26), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 18:43:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 18:43:37]-------------------------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 3.142286715000000 3.142286715000000 b 3.142286715000000 0.000000000000000 3.142286715000000 c 3.142286715000000 3.142286715000000 0.000000000000000Atomic positions (fractional): 1 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 2 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453-------------------------------- supercell ---------------------------------Lattice vectors: a 12.569146859999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.569146859999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.569146859999998Atomic positions (fractional): 1 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 1 2 Tl 0.50000000000000 0.00000000000000 0.00000000000000 204.383 > 1 3 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 1 4 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 1 5 Tl 0.00000000000000 0.00000000000000 0.50000000000000 204.383 > 1 6 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 1 7 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 1 8 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 1 9 Tl 0.00000000000000 0.25000000000000 0.25000000000000 204.383 > 1 10 Tl 0.50000000000000 0.25000000000000 0.25000000000000 204.383 > 1 11 Tl 0.00000000000000 0.75000000000000 0.25000000000000 204.383 > 1 12 Tl 0.50000000000000 0.75000000000000 0.25000000000000 204.383 > 1 13 Tl 0.00000000000000 0.25000000000000 0.75000000000000 204.383 > 1 14 Tl 0.50000000000000 0.25000000000000 0.75000000000000 204.383 > 1 15 Tl 0.00000000000000 0.75000000000000 0.75000000000000 204.383 > 1 16 Tl 0.50000000000000 0.75000000000000 0.75000000000000 204.383 > 1 17 Tl 0.25000000000000 0.00000000000000 0.25000000000000 204.383 > 1 18 Tl 0.75000000000000 0.00000000000000 0.25000000000000 204.383 > 1 19 Tl 0.25000000000000 0.50000000000000 0.25000000000000 204.383 > 1 20 Tl 0.75000000000000 0.50000000000000 0.25000000000000 204.383 > 1 21 Tl 0.25000000000000 0.00000000000000 0.75000000000000 204.383 > 1 22 Tl 0.75000000000000 0.00000000000000 0.75000000000000 204.383 > 1 23 Tl 0.25000000000000 0.50000000000000 0.75000000000000 204.383 > 1 24 Tl 0.75000000000000 0.50000000000000 0.75000000000000 204.383 > 1 25 Tl 0.25000000000000 0.25000000000000 0.00000000000000 204.383 > 1 26 Tl 0.75000000000000 0.25000000000000 0.00000000000000 204.383 > 1 27 Tl 0.25000000000000 0.75000000000000 0.00000000000000 204.383 > 1 28 Tl 0.75000000000000 0.75000000000000 0.00000000000000 204.383 > 1 29 Tl 0.25000000000000 0.25000000000000 0.50000000000000 204.383 > 1 30 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 > 1 31 Tl 0.25000000000000 0.75000000000000 0.50000000000000 204.383 > 1 32 Tl 0.75000000000000 0.75000000000000 0.50000000000000 204.383 > 1 33 Cl 0.25000000000000 0.00000000000000 0.00000000000000 35.453 > 33 34 Cl 0.75000000000000 0.00000000000000 0.00000000000000 35.453 > 33 35 Cl 0.25000000000000 0.50000000000000 0.00000000000000 35.453 > 33 36 Cl 0.75000000000000 0.50000000000000 0.00000000000000 35.453 > 33 37 Cl 0.25000000000000 0.00000000000000 0.50000000000000 35.453 > 33 38 Cl 0.75000000000000 0.00000000000000 0.50000000000000 35.453 > 33 39 Cl 0.25000000000000 0.50000000000000 0.50000000000000 35.453 > 33 40 Cl 0.75000000000000 0.50000000000000 0.50000000000000 35.453 > 33 41 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 33 42 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 33 43 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 33 44 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 33 45 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 33 46 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 33 47 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 33 48 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 33 49 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 33 50 Cl 0.50000000000000 0.00000000000000 0.25000000000000 35.453 > 33 51 Cl 0.00000000000000 0.50000000000000 0.25000000000000 35.453 > 33 52 Cl 0.50000000000000 0.50000000000000 0.25000000000000 35.453 > 33 53 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 33 54 Cl 0.50000000000000 0.00000000000000 0.75000000000000 35.453 > 33 55 Cl 0.00000000000000 0.50000000000000 0.75000000000000 35.453 > 33 56 Cl 0.50000000000000 0.50000000000000 0.75000000000000 35.453 > 33 57 Cl 0.00000000000000 0.25000000000000 0.00000000000000 35.453 > 33 58 Cl 0.50000000000000 0.25000000000000 0.00000000000000 35.453 > 33 59 Cl 0.00000000000000 0.75000000000000 0.00000000000000 35.453 > 33 60 Cl 0.50000000000000 0.75000000000000 0.00000000000000 35.453 > 33 61 Cl 0.00000000000000 0.25000000000000 0.50000000000000 35.453 > 33 62 Cl 0.50000000000000 0.25000000000000 0.50000000000000 35.453 > 33 63 Cl 0.00000000000000 0.75000000000000 0.50000000000000 35.453 > 33 64 Cl 0.50000000000000 0.75000000000000 0.50000000000000 35.453 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.8129970 0.0000000 0.0000000 0.0000000 4.8129970 0.0000000 0.0000000 0.0000000 4.8129970-------------------------- Born effective charges -------------------------- 1 Tl 1.8876205 0.0000000 0.0000000 0.0000000 1.8876205 0.0000000 0.0000000 0.0000000 1.8876205 2 Cl -1.8876205 0.0000000 0.0000000 0.0000000 -1.8876205 0.0000000 0.0000000 0.0000000 -1.8876205----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000001 (yzy) -0.00000001 (yzy) -0.00000001 (yyz)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 2026-01-08 18:43:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 18:43:38]-------------------------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 3.142286715000000 3.142286715000000 b 3.142286715000000 0.000000000000000 3.142286715000000 c 3.142286715000000 3.142286715000000 0.000000000000000Atomic positions (fractional): 1 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 2 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453-------------------------------- supercell ---------------------------------Lattice vectors: a 12.569146859999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.569146859999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.569146859999998Atomic positions (fractional): 1 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 1 2 Tl 0.50000000000000 0.00000000000000 0.00000000000000 204.383 > 1 3 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 1 4 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 1 5 Tl 0.00000000000000 0.00000000000000 0.50000000000000 204.383 > 1 6 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 1 7 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 1 8 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 1 9 Tl 0.00000000000000 0.25000000000000 0.25000000000000 204.383 > 1 10 Tl 0.50000000000000 0.25000000000000 0.25000000000000 204.383 > 1 11 Tl 0.00000000000000 0.75000000000000 0.25000000000000 204.383 > 1 12 Tl 0.50000000000000 0.75000000000000 0.25000000000000 204.383 > 1 13 Tl 0.00000000000000 0.25000000000000 0.75000000000000 204.383 > 1 14 Tl 0.50000000000000 0.25000000000000 0.75000000000000 204.383 > 1 15 Tl 0.00000000000000 0.75000000000000 0.75000000000000 204.383 > 1 16 Tl 0.50000000000000 0.75000000000000 0.75000000000000 204.383 > 1 17 Tl 0.25000000000000 0.00000000000000 0.25000000000000 204.383 > 1 18 Tl 0.75000000000000 0.00000000000000 0.25000000000000 204.383 > 1 19 Tl 0.25000000000000 0.50000000000000 0.25000000000000 204.383 > 1 20 Tl 0.75000000000000 0.50000000000000 0.25000000000000 204.383 > 1 21 Tl 0.25000000000000 0.00000000000000 0.75000000000000 204.383 > 1 22 Tl 0.75000000000000 0.00000000000000 0.75000000000000 204.383 > 1 23 Tl 0.25000000000000 0.50000000000000 0.75000000000000 204.383 > 1 24 Tl 0.75000000000000 0.50000000000000 0.75000000000000 204.383 > 1 25 Tl 0.25000000000000 0.25000000000000 0.00000000000000 204.383 > 1 26 Tl 0.75000000000000 0.25000000000000 0.00000000000000 204.383 > 1 27 Tl 0.25000000000000 0.75000000000000 0.00000000000000 204.383 > 1 28 Tl 0.75000000000000 0.75000000000000 0.00000000000000 204.383 > 1 29 Tl 0.25000000000000 0.25000000000000 0.50000000000000 204.383 > 1 30 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 > 1 31 Tl 0.25000000000000 0.75000000000000 0.50000000000000 204.383 > 1 32 Tl 0.75000000000000 0.75000000000000 0.50000000000000 204.383 > 1 33 Cl 0.25000000000000 0.00000000000000 0.00000000000000 35.453 > 33 34 Cl 0.75000000000000 0.00000000000000 0.00000000000000 35.453 > 33 35 Cl 0.25000000000000 0.50000000000000 0.00000000000000 35.453 > 33 36 Cl 0.75000000000000 0.50000000000000 0.00000000000000 35.453 > 33 37 Cl 0.25000000000000 0.00000000000000 0.50000000000000 35.453 > 33 38 Cl 0.75000000000000 0.00000000000000 0.50000000000000 35.453 > 33 39 Cl 0.25000000000000 0.50000000000000 0.50000000000000 35.453 > 33 40 Cl 0.75000000000000 0.50000000000000 0.50000000000000 35.453 > 33 41 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 33 42 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 33 43 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 33 44 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 33 45 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 33 46 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 33 47 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 33 48 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 33 49 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 33 50 Cl 0.50000000000000 0.00000000000000 0.25000000000000 35.453 > 33 51 Cl 0.00000000000000 0.50000000000000 0.25000000000000 35.453 > 33 52 Cl 0.50000000000000 0.50000000000000 0.25000000000000 35.453 > 33 53 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 33 54 Cl 0.50000000000000 0.00000000000000 0.75000000000000 35.453 > 33 55 Cl 0.00000000000000 0.50000000000000 0.75000000000000 35.453 > 33 56 Cl 0.50000000000000 0.50000000000000 0.75000000000000 35.453 > 33 57 Cl 0.00000000000000 0.25000000000000 0.00000000000000 35.453 > 33 58 Cl 0.50000000000000 0.25000000000000 0.00000000000000 35.453 > 33 59 Cl 0.00000000000000 0.75000000000000 0.00000000000000 35.453 > 33 60 Cl 0.50000000000000 0.75000000000000 0.00000000000000 35.453 > 33 61 Cl 0.00000000000000 0.25000000000000 0.50000000000000 35.453 > 33 62 Cl 0.50000000000000 0.25000000000000 0.50000000000000 35.453 > 33 63 Cl 0.00000000000000 0.75000000000000 0.50000000000000 35.453 > 33 64 Cl 0.50000000000000 0.75000000000000 0.50000000000000 35.453 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 4.8129970 0.0000000 0.0000000 0.0000000 4.8129970 0.0000000 0.0000000 0.0000000 4.8129970-------------------------- Born effective charges -------------------------- 1 Tl 1.8876205 0.0000000 0.0000000 0.0000000 1.8876205 0.0000000 0.0000000 0.0000000 1.8876205 2 Cl -1.8876205 0.0000000 0.0000000 0.0000000 -1.8876205 0.0000000 0.0000000 0.0000000 -1.8876205----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000001 (yzy) -0.00000001 (yzy) -0.00000001 (yyz)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: 0.24Running 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: 2.00e-05 5.83e-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 2.485 ( 0.000 0.000 0.000) 0.000 2.485 ( 0.000 0.000 0.000) 0.000 2.485 ( 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: 2.00e-05 5.83e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.306 ( -8.601 8.601 8.601) 14.897 0.306 ( -8.601 8.601 8.601) 14.897 0.488 ( -14.048 14.048 14.048) 24.332 2.512 ( -1.667 1.667 1.667) 2.888 2.512 ( -1.667 1.667 1.667) 2.888 4.831 ( 1.720 -1.720 -1.720) 2.978======================= Grid point 2 (3/104) =======================q-point: ( 0.14 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.574 ( -6.942 6.942 6.942) 12.024 0.574 ( -6.942 6.942 6.942) 12.024 0.948 ( -12.780 12.780 12.780) 22.135 2.611 ( -4.312 4.312 4.312) 7.468 2.611 ( -4.312 4.312 4.312) 7.468 4.758 ( 2.301 -2.301 -2.301) 3.986======================= Grid point 3 (4/104) =======================q-point: ( 0.21 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.775 ( -4.842 4.842 4.842) 8.386 0.775 ( -4.842 4.842 4.842) 8.386 1.350 ( -10.660 10.660 10.660) 18.464 2.808 ( -7.127 7.127 7.127) 12.344 2.808 ( -7.127 7.127 7.127) 12.344 4.691 ( 1.425 -1.425 -1.425) 2.469======================= Grid point 4 (5/104) =======================q-point: ( 0.29 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.910 ( -3.189 3.189 3.189) 5.523 0.910 ( -3.189 3.189 3.189) 5.523 1.668 ( -7.935 7.935 7.935) 13.744 3.077 ( -8.248 8.248 8.248) 14.286 3.077 ( -8.248 8.248 8.248) 14.286 4.669 ( -0.137 0.137 0.137) 0.238======================= Grid point 5 (6/104) =======================q-point: ( 0.36 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.998 ( -2.059 2.059 2.059) 3.566 0.998 ( -2.059 2.059 2.059) 3.566 1.890 ( -5.084 5.084 5.084) 8.806 3.343 ( -6.980 6.980 6.980) 12.090 3.343 ( -6.980 6.980 6.980) 12.090 4.694 ( -1.157 1.157 1.157) 2.003======================= Grid point 6 (7/104) =======================q-point: ( 0.43 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.051 ( -1.061 1.061 1.061) 1.837 1.051 ( -1.061 1.061 1.061) 1.837 2.018 ( -2.444 2.444 2.444) 4.233 3.533 ( -3.920 3.920 3.920) 6.789 3.533 ( -3.920 3.920 3.920) 6.789 4.734 ( -1.002 1.002 1.002) 1.736======================= Grid point 7 (8/104) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.070 ( -0.000 0.000 0.000) 0.000 1.070 ( -0.000 0.000 0.000) 0.000 2.059 ( -0.000 0.000 0.000) 0.000 3.601 ( -0.000 0.000 0.000) 0.000 3.601 ( -0.000 0.000 0.000) 0.000 4.752 ( -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: 2.00e-05 5.83e-04 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.146 ( -0.000 0.000 6.153) 6.153 0.146 ( -0.000 0.000 6.153) 6.153 0.706 ( -0.000 0.000 28.606) 28.606 2.491 ( -0.000 0.000 0.427) 0.427 2.491 ( -0.000 0.000 0.427) 0.427 4.841 ( 0.000 -0.000 -2.139) 2.139======================= Grid point 17 (10/104) =======================q-point: ( 0.14 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.367 ( -10.180 10.180 3.404) 14.794 0.430 ( -12.721 12.721 3.238) 18.280 1.022 ( -1.808 1.808 23.061) 23.203 2.528 ( -2.890 2.890 0.802) 4.164 2.559 ( -4.847 4.847 1.355) 6.988 4.780 ( 1.946 -1.946 -3.509) 4.459======================= Grid point 18 (11/104) =======================q-point: ( 0.21 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.622 ( -8.870 8.870 2.515) 12.794 0.711 ( -8.322 8.322 3.372) 12.242 1.317 ( -4.946 4.946 15.459) 16.967 2.652 ( -6.829 6.829 1.764) 9.818 2.737 ( -8.167 8.167 3.666) 12.118 4.695 ( 1.278 -1.278 -4.353) 4.713======================= Grid point 19 (12/104) =======================q-point: ( 0.29 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.819 ( -6.064 6.064 2.221) 8.859 0.888 ( -4.061 4.061 3.574) 6.764 1.592 ( -6.739 6.739 8.886) 13.031 2.873 ( -10.135 10.135 2.531) 14.555 2.996 ( -9.806 9.806 4.796) 14.673 4.635 ( -0.840 0.840 -5.018) 5.157======================= Grid point 20 (13/104) =======================q-point: ( 0.36 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.952 ( -3.616 3.616 2.004) 5.493 0.992 ( -1.920 1.920 3.332) 4.298 1.813 ( -6.069 6.069 4.109) 9.516 3.146 ( -10.811 10.811 2.429) 15.481 3.264 ( -9.035 9.035 3.553) 13.262 4.618 ( -3.221 3.221 -6.337) 7.804======================= Grid point 21 (14/104) =======================q-point: ( 0.43 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.033 ( -1.804 1.804 1.531) 2.976 1.056 ( -0.688 0.688 2.737) 2.905 1.958 ( -4.285 4.285 0.608) 6.091 3.394 ( -8.571 8.571 1.560) 12.222 3.462 ( -6.276 6.276 -0.384) 8.883 4.630 ( -4.807 4.807 -7.952) 10.462======================= Grid point 22 (15/104) =======================q-point: ( 0.50 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.070 ( -0.363 0.363 0.724) 0.888 1.085 ( 0.411 -0.411 1.639) 1.739 2.023 ( -2.169 2.169 -2.015) 3.670 3.526 ( -2.969 2.969 -7.042) 8.199 3.554 ( -4.274 4.274 0.332) 6.053 4.649 ( -4.891 4.891 -8.254) 10.769======================= Grid point 23 (16/104) =======================q-point: (-0.43 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.068 ( 0.831 -0.831 -0.182) 1.189 1.072 ( 1.447 -1.447 -0.189) 2.056 2.011 ( 0.182 -0.182 -4.027) 4.035 3.439 ( -0.463 0.463 -14.648) 14.663 3.589 ( 0.994 -0.994 -0.980) 1.714 4.660 ( -3.472 3.472 -6.716) 8.320======================= Grid point 24 (17/104) =======================q-point: (-0.36 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.012 ( 2.215 -2.215 -3.175) 4.460 1.031 ( 1.798 -1.798 -0.852) 2.682 1.922 ( 2.921 -2.921 -5.427) 6.820 3.231 ( 1.002 -1.002 -19.982) 20.032 3.489 ( 6.087 -6.087 -2.150) 8.872 4.655 ( -1.704 1.704 -4.231) 4.869======================= Grid point 25 (18/104) =======================q-point: (-0.29 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.895 ( 2.591 -2.591 -8.056) 8.850 0.968 ( 2.735 -2.735 -1.087) 4.018 1.755 ( 6.220 -6.220 -5.723) 10.495 2.964 ( 1.621 -1.621 -20.622) 20.749 3.276 ( 9.730 -9.730 -2.790) 14.040 4.650 ( -0.926 0.926 -1.527) 2.012======================= Grid point 26 (19/104) =======================q-point: (-0.21 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.706 ( 2.732 -2.732 -14.671) 15.172 0.880 ( 4.185 -4.185 -0.940) 5.992 1.512 ( 10.052 -10.052 -4.335) 14.862 2.715 ( 1.408 -1.408 -16.054) 16.177 3.007 ( 10.735 -10.735 -2.471) 15.381 4.671 ( -1.440 1.440 0.732) 2.164======================= Grid point 27 (20/104) =======================q-point: (-0.14 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.445 ( 3.138 -3.138 -18.537) 19.061 0.749 ( 6.739 -6.739 -0.597) 9.550 1.202 ( 13.916 -13.916 -2.175) 19.800 2.552 ( 0.689 -0.689 -8.121) 8.179 2.758 ( 8.766 -8.766 -1.250) 12.460 4.729 ( -2.332 2.332 1.528) 3.635======================= Grid point 28 (21/104) =======================q-point: (-0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 427Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.209 ( 4.504 -4.504 -0.000) 6.370 0.555 ( 9.981 -9.981 -0.000) 14.115 0.836 ( 16.893 -16.893 -0.000) 23.890 2.496 ( 0.373 -0.373 -0.000) 0.528 2.592 ( 5.254 -5.254 -0.000) 7.430 4.797 ( -2.453 2.453 0.000) 3.468======================= Grid point 31 (22/104) =======================q-point: ( 0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.274 ( -0.000 0.000 4.977) 4.977 0.274 ( -0.000 0.000 4.977) 4.977 1.258 ( -0.000 0.000 19.369) 19.369 2.498 ( -0.000 0.000 0.013) 0.013 2.498 ( -0.000 0.000 0.013) 0.013 4.740 ( 0.000 -0.000 -7.506) 7.506======================= Grid point 32 (23/104) =======================q-point: ( 0.21 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.447 ( -8.694 8.694 3.356) 12.745 0.504 ( -11.738 11.738 3.160) 16.898 1.442 ( 0.101 -0.101 13.514) 13.515 2.539 ( -3.854 3.854 -0.038) 5.451 2.575 ( -6.591 6.591 -0.053) 9.321 4.627 ( 0.204 -0.204 -10.999) 11.003======================= Grid point 33 (24/104) =======================q-point: ( 0.29 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.682 ( -8.359 8.359 2.614) 12.107 0.782 ( -8.874 8.874 3.085) 12.924 1.582 ( -2.299 2.299 7.538) 8.210 2.679 ( -8.242 8.242 0.440) 11.664 2.778 ( -10.760 10.760 0.031) 15.217 4.499 ( -1.761 1.761 -14.104) 14.322======================= Grid point 34 (25/104) =======================q-point: ( 0.36 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.872 ( -5.769 5.769 2.330) 8.485 0.969 ( -4.292 4.292 3.721) 7.119 1.721 ( -4.839 4.839 2.300) 7.219 2.912 ( -11.198 11.198 0.731) 15.854 3.036 ( -11.699 11.699 -0.974) 16.574 4.394 ( -4.772 4.772 -17.194) 18.471======================= Grid point 35 (26/104) =======================q-point: ( 0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.998 ( -3.224 3.224 1.948) 4.958 1.073 ( -1.367 1.367 3.757) 4.225 1.842 ( -5.227 5.227 -1.658) 7.576 3.180 ( -11.231 11.231 0.538) 15.892 3.250 ( -9.264 9.264 -4.992) 14.020 4.333 ( -7.996 7.996 -18.541) 21.717======================= Grid point 36 (27/104) =======================q-point: ( 0.50 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.066 ( -1.189 1.189 1.275) 2.110 1.119 ( 0.428 -0.428 2.433) 2.507 1.915 ( -4.140 4.140 -4.203) 7.208 3.311 ( -5.262 5.262 -14.039) 15.889 3.412 ( -8.447 8.447 0.031) 11.946 4.347 ( -9.954 9.954 -14.830) 20.447======================= Grid point 37 (28/104) =======================q-point: (-0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.084 ( 0.378 -0.378 0.447) 0.697 1.105 ( 1.737 -1.737 -0.855) 2.601 1.934 ( -2.280 2.280 -5.398) 6.288 3.185 ( -2.857 2.857 -22.932) 23.285 3.550 ( -3.735 3.735 -0.604) 5.317 4.431 ( -8.712 8.712 -8.895) 15.196======================= Grid point 38 (29/104) =======================q-point: (-0.36 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.015 ( 2.574 -2.574 -6.616) 7.551 1.063 ( 1.494 -1.494 -0.229) 2.126 1.898 ( 0.176 -0.176 -5.035) 5.041 2.955 ( -1.878 1.878 -25.510) 25.648 3.562 ( 1.809 -1.809 -1.232) 2.839 4.521 ( -5.743 5.743 -4.544) 9.306======================= Grid point 39 (30/104) =======================q-point: (-0.29 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.837 ( 2.915 -2.915 -13.524) 14.138 1.015 ( 2.234 -2.234 -0.524) 3.202 1.813 ( 3.220 -3.220 -3.045) 5.477 2.720 ( -1.272 1.272 -21.062) 21.138 3.444 ( 6.912 -6.912 -1.556) 9.898 4.587 ( -3.211 3.211 -1.656) 4.833======================= Grid point 40 (31/104) =======================q-point: (-0.21 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.594 ( 3.257 -3.257 -15.199) 15.882 0.951 ( 2.933 -2.933 -0.403) 4.167 1.678 ( 6.828 -6.828 -0.927) 9.700 2.554 ( -0.793 0.793 -11.477) 11.531 3.228 ( 10.225 -10.225 -1.170) 14.508 4.636 ( -2.112 2.112 -0.002) 2.987======================= Grid point 41 (32/104) =======================q-point: (-0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 428Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.404 ( 4.015 -4.015 -0.000) 5.678 0.869 ( 4.264 -4.264 -0.000) 6.030 1.474 ( 10.685 -10.685 -0.000) 15.111 2.503 ( -0.309 0.309 0.000) 0.437 2.977 ( 10.787 -10.787 -0.000) 15.255 4.686 ( -2.168 2.168 0.000) 3.067======================= Grid point 46 (33/104) =======================q-point: ( 0.21 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.368 ( -0.000 0.000 3.236) 3.236 0.368 ( -0.000 0.000 3.236) 3.236 1.578 ( -0.000 0.000 8.874) 8.874 2.484 ( 0.000 -0.000 -1.330) 1.330 2.484 ( 0.000 -0.000 -1.330) 1.330 4.460 ( 0.000 -0.000 -17.979) 17.979======================= Grid point 47 (34/104) =======================q-point: ( 0.29 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.512 ( -8.313 8.313 2.313) 11.981 0.568 ( -11.588 11.588 2.402) 16.563 1.638 ( 0.739 -0.739 4.057) 4.190 2.520 ( -4.819 4.819 -1.679) 7.019 2.552 ( -7.269 7.269 -1.982) 10.469 4.239 ( -1.830 1.830 -23.823) 23.963======================= Grid point 48 (35/104) =======================q-point: ( 0.36 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.737 ( -8.378 8.378 2.136) 12.040 0.853 ( -9.687 9.687 3.074) 14.041 1.661 ( -1.296 1.296 -0.463) 1.891 2.667 ( -9.553 9.553 -1.483) 13.591 2.743 ( -11.303 11.303 -3.050) 16.273 4.018 ( -5.184 5.184 -28.386) 29.317======================= Grid point 49 (36/104) =======================q-point: ( 0.43 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.922 ( -5.650 5.650 1.999) 8.236 1.057 ( -4.612 4.612 3.891) 7.595 1.694 ( -4.203 4.203 -4.768) 7.620 2.905 ( -12.277 12.277 -1.182) 17.403 2.948 ( -10.518 10.518 -7.625) 16.716 3.856 ( -10.039 10.039 -28.482) 31.824======================= Grid point 50 (37/104) =======================q-point: ( 0.50 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.038 ( -2.846 2.846 1.520) 4.302 1.148 ( -0.438 0.438 1.961) 2.057 1.739 ( -5.682 5.682 -7.242) 10.818 2.980 ( -6.113 6.113 -20.539) 22.284 3.174 ( -11.861 11.861 -0.915) 16.799 3.874 ( -14.822 14.822 -17.851) 27.533======================= Grid point 51 (38/104) =======================q-point: (-0.43 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.090 ( -0.644 0.644 0.815) 1.222 1.117 ( 1.740 -1.740 -5.003) 5.576 1.784 ( -5.016 5.016 -6.385) 9.544 2.809 ( -4.309 4.309 -27.420) 28.089 3.402 ( -8.600 8.600 -0.734) 12.184 4.070 ( -14.149 14.149 -8.342) 21.680======================= Grid point 53 (39/104) =======================q-point: (-0.36 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.959 ( 2.310 -2.310 -14.050) 14.425 1.091 ( 0.908 -0.908 0.193) 1.299 1.819 ( -2.820 2.820 -3.366) 5.219 2.604 ( -3.678 3.678 -23.241) 23.816 3.534 ( -3.471 3.471 -0.671) 4.955 4.289 ( -10.624 10.624 -3.731) 15.480======================= Grid point 54 (40/104) =======================q-point: (-0.29 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.726 ( 2.348 -2.348 -15.348) 15.703 1.058 ( 1.860 -1.860 -0.102) 2.633 1.829 ( 0.033 -0.033 -0.755) 0.756 2.470 ( -2.925 2.925 -12.952) 13.597 3.540 ( 2.273 -2.273 -0.551) 3.261 4.459 ( -6.766 6.766 -1.217) 9.645======================= Grid point 55 (41/104) =======================q-point: (-0.21 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 427Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.565 ( 2.921 -2.921 -0.000) 4.131 1.009 ( 2.386 -2.386 -0.000) 3.375 1.789 ( 3.279 -3.279 -0.000) 4.637 2.452 ( -2.039 2.039 0.000) 2.884 3.425 ( 7.238 -7.238 -0.000) 10.236 4.571 ( -3.791 3.791 0.000) 5.361======================= Grid point 62 (42/104) =======================q-point: ( 0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.419 ( -0.000 0.000 1.204) 1.204 0.419 ( -0.000 0.000 1.204) 1.204 1.675 ( -0.000 0.000 0.056) 0.056 2.436 ( 0.000 -0.000 -2.825) 2.825 2.436 ( 0.000 -0.000 -2.825) 2.825 3.895 ( 0.000 -0.000 -31.897) 31.897======================= Grid point 63 (43/104) =======================q-point: ( 0.36 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.550 ( -8.937 8.937 0.955) 12.675 0.611 ( -12.681 12.681 1.338) 17.983 1.639 ( 0.967 -0.967 -3.911) 4.143 2.465 ( -5.529 5.529 -3.005) 8.376 2.487 ( -7.156 7.156 -3.566) 10.730 3.537 ( -3.631 3.631 -37.387) 37.738======================= Grid point 64 (44/104) =======================q-point: ( 0.43 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.777 ( -8.885 8.885 1.385) 12.642 0.920 ( -11.141 11.141 2.796) 16.002 1.558 ( -0.696 0.696 -9.143) 9.196 2.618 ( -10.531 10.531 -2.613) 15.120 2.628 ( -8.926 8.926 -8.363) 15.142 3.256 ( -10.073 10.073 -35.230) 38.001======================= Grid point 65 (45/104) =======================q-point: ( 0.50 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.960 ( -5.665 5.665 1.337) 8.122 1.125 ( -3.395 3.395 0.416) 4.819 1.489 ( -6.020 6.020 -13.533) 15.988 2.590 ( -4.974 4.974 -24.660) 25.644 2.868 ( -13.186 13.186 -1.863) 18.741 3.299 ( -18.188 18.188 -15.428) 29.994======================= Grid point 66 (46/104) =======================q-point: ( 0.57 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.039 ( 1.171 -1.171 -16.539) 16.622 1.065 ( -2.561 2.561 0.824) 3.715 1.564 ( -8.351 8.351 -4.890) 12.782 2.408 ( -4.551 4.551 -23.183) 24.060 3.149 ( -12.451 12.451 -1.031) 17.638 3.613 ( -18.442 18.442 -6.101) 26.784======================= Grid point 67 (47/104) =======================q-point: (-0.36 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.792 ( 0.456 -0.456 -19.612) 19.623 1.102 ( -0.322 0.322 0.275) 0.532 1.698 ( -5.684 5.684 -0.708) 8.070 2.301 ( -4.238 4.238 -12.821) 14.152 3.387 ( -8.783 8.783 -0.413) 12.428 3.957 ( -15.434 15.434 -2.233) 21.940======================= Grid point 68 (48/104) =======================q-point: (-0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 428Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.655 ( 0.819 -0.819 -0.000) 1.158 1.093 ( 1.100 -1.100 -0.000) 1.555 1.793 ( -2.884 2.884 0.000) 4.079 2.317 ( -3.743 3.743 0.000) 5.294 3.525 ( -3.398 3.398 0.000) 4.805 4.248 ( -11.138 11.138 0.000) 15.752======================= Grid point 77 (49/104) =======================q-point: ( 0.36 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.424 ( 0.000 -0.000 -0.606) 0.606 0.424 ( 0.000 -0.000 -0.606) 0.606 1.586 ( 0.000 -0.000 -8.555) 8.555 2.363 ( 0.000 -0.000 -3.357) 3.357 2.363 ( 0.000 -0.000 -3.357) 3.357 3.034 ( 0.000 -0.000 -42.155) 42.155======================= Grid point 78 (50/104) =======================q-point: ( 0.43 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.558 ( -10.227 10.227 -0.074) 14.464 0.630 ( -14.682 14.682 0.459) 20.769 1.427 ( 1.173 -1.173 -17.405) 17.483 2.381 ( -4.002 4.002 -8.322) 10.065 2.394 ( -5.892 5.892 -2.930) 8.833 2.645 ( -7.695 7.695 -33.852) 35.558======================= Grid point 79 (51/104) =======================q-point: ( 0.50 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.800 ( -9.546 9.546 0.633) 13.515 0.969 ( -11.132 11.132 -0.032) 15.743 1.151 ( -2.911 2.911 -28.690) 28.984 2.231 ( -2.783 2.783 -21.244) 21.606 2.562 ( -11.093 11.093 -2.024) 15.818 2.751 ( -17.086 17.086 -7.909) 25.424======================= Grid point 80 (52/104) =======================q-point: ( 0.57 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.764 ( -1.531 1.531 -29.648) 29.727 0.981 ( -5.712 5.712 0.469) 8.092 1.310 ( -11.620 11.620 -0.138) 16.434 2.117 ( -3.479 3.479 -11.186) 12.220 2.834 ( -13.721 13.721 -0.880) 19.424 3.119 ( -19.792 19.792 -3.020) 28.153======================= Grid point 81 (53/104) =======================q-point: (-0.36 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 427Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.622 ( -2.397 2.397 0.000) 3.390 1.074 ( -2.453 2.453 0.000) 3.469 1.537 ( -8.410 8.410 0.000) 11.894 2.135 ( -3.894 3.894 0.000) 5.506 3.136 ( -12.695 12.695 0.000) 17.954 3.549 ( -18.936 18.936 0.000) 26.779======================= Grid point 92 (54/104) =======================q-point: ( 0.43 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.400 ( 0.000 -0.000 -1.209) 1.209 0.400 ( 0.000 -0.000 -1.209) 1.209 1.153 ( 0.000 -0.000 -34.602) 34.602 2.187 ( 0.000 -0.000 -25.019) 25.019 2.296 ( 0.000 -0.000 -2.282) 2.282 2.296 ( 0.000 -0.000 -2.282) 2.282======================= Grid point 93 (55/104) =======================q-point: ( 0.50 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.553 ( -11.381 11.381 -0.214) 16.096 0.635 ( -16.464 16.464 -0.065) 23.284 0.691 ( -1.148 1.148 -43.383) 43.413 2.009 ( -1.167 1.167 -9.743) 9.882 2.344 ( -5.999 5.999 -1.217) 8.571 2.387 ( -9.599 9.599 -1.935) 13.712======================= Grid point 94 (56/104) =======================q-point: (-0.43 -0.57 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 428Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.444 ( -4.943 4.943 0.000) 6.991 0.807 ( -9.856 9.856 0.000) 13.939 1.009 ( -15.152 15.152 0.000) 21.428 1.993 ( -2.178 2.178 0.000) 3.080 2.537 ( -11.269 11.269 0.000) 15.937 2.679 ( -16.668 16.668 0.000) 23.573======================= Grid point 110 (57/104) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.285 ( -0.000 0.000 0.000) 0.000 0.384 ( -0.000 0.000 0.000) 0.000 0.384 ( -0.000 0.000 0.000) 0.000 1.943 ( -0.000 0.000 0.000) 0.000 2.269 ( -0.000 0.000 0.000) 0.000 2.269 ( -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: 2.00e-05 5.83e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.316 ( -0.000 3.339 4.540) 5.636 0.656 ( -0.000 16.807 2.799) 17.039 1.279 ( -0.000 4.102 17.403) 17.880 2.502 ( -0.000 0.232 -0.075) 0.243 2.684 ( -0.000 13.390 2.917) 13.704 4.717 ( 0.000 -1.371 -5.753) 5.914======================= Grid point 237 (59/104) =======================q-point: ( 0.29 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.520 ( -16.538 3.078 3.247) 17.133 0.839 ( -0.817 8.967 2.902) 9.460 1.506 ( -0.910 6.554 10.871) 12.727 2.558 ( -10.160 0.286 -0.293) 10.168 2.910 ( -1.263 16.908 4.445) 17.528 4.633 ( 0.346 0.909 -7.574) 7.636======================= Grid point 238 (60/104) =======================q-point: ( 0.36 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.769 ( -13.947 2.937 2.772) 14.520 0.954 ( -1.130 3.979 3.086) 5.160 1.695 ( -3.113 6.412 5.315) 8.891 2.729 ( -19.098 0.426 -0.318) 19.105 3.174 ( -2.007 16.637 4.071) 17.245 4.565 ( -1.161 3.402 -9.499) 10.157======================= Grid point 239 (61/104) =======================q-point: ( 0.43 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.952 ( -7.162 2.838 2.384) 8.064 1.033 ( -1.123 1.493 3.155) 3.666 1.841 ( -5.011 4.545 1.081) 6.851 2.975 ( -23.484 0.171 -0.679) 23.495 3.399 ( -1.907 12.616 1.132) 12.809 4.520 ( -3.755 4.705 -11.588) 13.058======================= Grid point 240 (62/104) =======================q-point: ( 0.50 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.052 ( -1.864 2.000 1.383) 3.063 1.087 ( -0.569 0.258 2.883) 2.950 1.933 ( -5.226 2.277 -1.995) 6.040 3.222 ( -21.506 -0.470 -2.037) 21.607 3.512 ( -1.504 6.792 -4.260) 8.157 4.492 ( -6.952 3.627 -12.230) 14.528======================= Grid point 241 (63/104) =======================q-point: (-0.43 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 693Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.080 ( 0.318 0.000 0.318) 0.449 1.110 ( 1.345 -0.000 1.345) 1.902 1.965 ( -4.094 0.000 -4.094) 5.789 3.352 ( -10.506 -0.000 -10.506) 14.857 3.516 ( -4.903 0.000 -4.903) 6.934 4.483 ( -10.246 0.000 -10.246) 14.491======================= Grid point 252 (64/104) =======================q-point: ( 0.29 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.405 ( -0.000 2.986 3.150) 4.340 0.718 ( -0.000 16.665 2.733) 16.888 1.572 ( -0.000 1.324 8.260) 8.365 2.486 ( 0.000 0.051 -1.423) 1.424 2.723 ( -0.000 18.153 0.452) 18.159 4.482 ( 0.000 2.158 -15.935) 16.080======================= Grid point 253 (65/104) =======================q-point: ( 0.36 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.585 ( -16.120 3.117 2.402) 16.594 0.905 ( -1.107 9.288 3.032) 9.833 1.666 ( -0.214 3.875 3.137) 4.990 2.533 ( -11.840 -0.129 -1.985) 12.006 2.962 ( -0.791 21.218 0.234) 21.234 4.327 ( -1.259 5.931 -20.152) 21.045======================= Grid point 254 (66/104) =======================q-point: ( 0.43 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.828 ( -13.872 3.064 2.340) 14.398 1.030 ( -1.620 3.681 3.517) 5.343 1.741 ( -2.532 4.757 -1.351) 5.555 2.698 ( -21.320 -0.377 -2.321) 21.449 3.194 ( -1.256 18.126 -2.714) 18.371 4.199 ( -3.499 10.048 -22.398) 24.796======================= Grid point 255 (67/104) =======================q-point: ( 0.50 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.001 ( -6.278 2.672 1.862) 7.072 1.109 ( -1.349 0.509 3.280) 3.583 1.800 ( -5.036 3.977 -4.672) 7.937 2.930 ( -24.483 -0.639 -3.525) 24.743 3.304 ( -2.499 10.535 -10.829) 15.314 4.147 ( -6.186 12.678 -18.512) 23.274======================= Grid point 256 (68/104) =======================q-point: ( 0.57 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.078 ( -1.221 0.981 0.837) 1.776 1.138 ( 0.519 -0.660 0.678) 1.079 1.836 ( -5.853 2.354 -6.191) 8.839 3.060 ( -11.067 1.740 -16.975) 20.339 3.322 ( -13.873 2.290 -8.090) 16.222 4.198 ( -8.930 9.242 -10.934) 16.874======================= Grid point 257 (69/104) =======================q-point: (-0.36 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.059 ( 1.208 -2.416 -4.671) 5.396 1.108 ( 2.202 0.317 -1.010) 2.443 1.845 ( -4.743 0.274 -5.498) 7.266 2.891 ( -3.713 2.761 -26.407) 26.809 3.447 ( -13.535 -2.650 -1.904) 13.923 4.288 ( -12.090 2.057 -5.971) 13.641======================= Grid point 258 (70/104) =======================q-point: (-0.29 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.897 ( 2.339 -2.960 -13.583) 14.097 1.071 ( 2.705 -0.925 -0.457) 2.895 1.826 ( -2.184 -2.054 -3.033) 4.265 2.671 ( -2.962 2.099 -22.479) 22.770 3.480 ( -4.722 -7.345 -1.166) 8.809 4.380 ( -14.198 -3.278 -2.901) 14.857======================= Grid point 259 (71/104) =======================q-point: (-0.21 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.660 ( 2.442 -3.265 -15.120) 15.660 1.015 ( 2.966 -2.310 -0.389) 3.779 1.775 ( 1.355 -4.380 -0.680) 4.635 2.518 ( -2.422 1.317 -12.506) 12.807 3.366 ( 1.742 -12.927 -0.812) 13.069 4.470 ( -13.386 -4.781 -0.895) 14.242======================= Grid point 260 (72/104) =======================q-point: (-0.14 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.487 ( 3.030 -3.796 -0.000) 4.857 0.942 ( 2.929 -4.521 -0.000) 5.387 1.672 ( 5.787 -6.216 -0.000) 8.493 2.481 ( -1.680 0.620 0.000) 1.791 3.151 ( 4.516 -16.705 -0.000) 17.305 4.555 ( -10.750 -3.470 0.000) 11.297======================= Grid point 267 (73/104) =======================q-point: ( 0.36 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.456 ( -0.000 2.989 1.275) 3.250 0.779 ( -0.000 17.348 2.512) 17.529 1.662 ( -0.000 0.424 -0.147) 0.449 2.436 ( 0.000 -0.118 -2.901) 2.903 2.703 ( -0.000 20.429 -2.187) 20.546 3.961 ( 0.000 5.960 -30.042) 30.628======================= Grid point 268 (74/104) =======================q-point: ( 0.43 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.626 ( -17.495 3.215 1.193) 17.828 0.976 ( -1.477 9.982 3.119) 10.561 1.651 ( 0.128 2.809 -4.448) 5.263 2.471 ( -12.768 -0.421 -3.305) 13.195 2.912 ( -0.542 20.536 -5.418) 21.245 3.720 ( -2.572 12.956 -31.759) 34.396======================= Grid point 269 (75/104) =======================q-point: ( 0.50 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.873 ( -14.512 3.085 1.605) 14.923 1.107 ( -2.136 3.172 2.875) 4.784 1.630 ( -2.504 4.701 -8.645) 10.155 2.625 ( -21.195 -0.527 -4.365) 21.646 2.977 ( -3.640 10.290 -19.124) 22.020 3.663 ( -4.355 22.768 -19.355) 30.199======================= Grid point 270 (76/104) =======================q-point: ( 0.57 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.035 ( -5.750 2.210 1.076) 6.253 1.139 ( -0.274 -0.925 -3.138) 3.283 1.636 ( -6.821 5.208 -8.815) 12.303 2.692 ( -7.306 3.807 -22.931) 24.366 2.984 ( -24.030 0.967 -8.475) 25.499 3.833 ( -5.535 21.006 -8.202) 23.220======================= Grid point 271 (77/104) =======================q-point: (-0.36 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.998 ( 1.104 -2.218 -14.521) 14.730 1.104 ( -0.394 1.269 -0.068) 1.331 1.699 ( -7.518 3.289 -3.981) 9.120 2.512 ( -4.144 4.268 -23.435) 24.178 3.226 ( -24.810 -1.482 -2.092) 24.942 4.035 ( -8.248 12.314 -3.951) 15.338======================= Grid point 272 (78/104) =======================q-point: (-0.29 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.764 ( 0.987 -2.064 -17.111) 17.264 1.102 ( 1.708 -0.235 -0.019) 1.725 1.771 ( -5.187 0.671 -0.740) 5.283 2.390 ( -3.916 3.366 -13.134) 14.113 3.417 ( -15.390 -3.475 -0.693) 15.792 4.206 ( -12.241 2.981 -1.600) 12.700======================= Grid point 273 (79/104) =======================q-point: (-0.21 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.613 ( 1.260 -2.732 -0.000) 3.009 1.066 ( 2.661 -1.324 -0.000) 2.973 1.803 ( -2.164 -1.897 -0.000) 2.878 2.388 ( -3.429 2.406 0.000) 4.189 3.465 ( -4.833 -7.609 -0.000) 9.014 4.349 ( -14.727 -3.109 0.000) 15.052======================= Grid point 282 (80/104) =======================q-point: ( 0.43 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.464 ( -0.000 3.186 -0.439) 3.216 0.831 ( -0.000 19.267 2.033) 19.374 1.567 ( 0.000 -0.143 -8.829) 8.830 2.361 ( 0.000 -0.239 -3.403) 3.411 2.617 ( -0.000 17.820 -6.508) 18.971 3.157 ( 0.000 12.367 -37.614) 39.595======================= Grid point 283 (81/104) =======================q-point: ( 0.50 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.641 ( -20.090 3.325 0.208) 20.365 1.040 ( -1.842 10.259 2.015) 10.616 1.435 ( 0.282 3.381 -16.404) 16.752 2.389 ( -11.374 -0.245 -4.365) 12.185 2.576 ( -3.944 6.119 -25.884) 26.888 3.128 ( -1.808 30.614 -13.464) 33.493======================= Grid point 284 (82/104) =======================q-point: ( 0.57 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.900 ( -15.365 2.996 0.714) 15.670 1.050 ( -0.182 -0.692 -16.141) 16.157 1.371 ( -5.903 10.107 -8.317) 14.358 2.320 ( -2.947 4.641 -21.876) 22.556 2.613 ( -25.641 -0.628 -4.510) 26.042 3.416 ( -2.577 30.433 -4.949) 30.941======================= Grid point 285 (83/104) =======================q-point: (-0.36 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.788 ( -0.726 0.291 -23.518) 23.531 1.056 ( -5.598 2.300 0.328) 6.061 1.521 ( -9.116 6.393 -0.679) 11.155 2.210 ( -3.505 4.389 -12.266) 13.490 2.898 ( -30.555 -1.426 -1.439) 30.622 3.727 ( -4.497 23.269 -1.982) 23.782======================= Grid point 287 (84/104) =======================q-point: (-0.29 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.651 ( -1.053 0.017 0.000) 1.053 1.107 ( -0.512 0.899 0.000) 1.034 1.672 ( -7.731 3.333 0.000) 8.418 2.227 ( -3.889 3.933 0.000) 5.531 3.202 ( -26.202 -1.978 0.000) 26.277 3.993 ( -7.884 13.061 0.000) 15.256======================= Grid point 298 (85/104) =======================q-point: ( 0.50 0.43 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.445 ( -0.000 3.472 -1.033) 3.623 0.868 ( -0.000 21.184 1.006) 21.208 1.146 ( 0.000 0.977 -32.171) 32.186 2.207 ( 0.000 2.795 -22.618) 22.790 2.294 ( 0.000 -0.302 -2.300) 2.320 2.663 ( -0.000 28.659 -5.650) 29.211======================= Grid point 299 (86/104) =======================q-point: ( 0.57 0.43 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.641 ( -22.189 3.371 -0.269) 22.445 0.733 ( -1.032 2.213 -34.889) 34.974 1.126 ( -2.805 16.312 -0.320) 16.555 2.062 ( -1.227 3.386 -10.571) 11.168 2.352 ( -14.699 -0.685 -1.471) 14.788 2.987 ( -0.850 33.571 -2.226) 33.656======================= Grid point 300 (87/104) =======================q-point: (-0.36 -0.57 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.556 ( -2.859 4.185 0.000) 5.069 0.910 ( -15.784 3.086 0.000) 16.083 1.331 ( -7.096 10.231 0.000) 12.451 2.062 ( -2.351 3.751 0.000) 4.427 2.571 ( -26.422 -1.166 0.000) 26.448 3.365 ( -2.166 31.207 0.000) 31.282======================= Grid point 315 (88/104) =======================q-point: (-0.43 -0.50 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 399Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.377 ( -0.000 6.479 0.000) 6.479 0.430 ( -0.000 3.628 0.000) 3.628 0.886 ( -0.000 23.662 0.000) 23.662 1.968 ( -0.000 2.089 0.000) 2.089 2.266 ( 0.000 -0.319 0.000) 0.319 2.611 ( -0.000 28.191 0.000) 28.191======================= Grid point 476 (89/104) =======================q-point: ( 0.43 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.537 ( -0.000 3.765 1.363) 4.004 1.012 ( -0.000 4.537 3.245) 5.578 1.725 ( -0.000 4.249 -1.132) 4.397 2.426 ( 0.000 -0.924 -3.116) 3.250 3.178 ( -0.000 17.952 -2.609) 18.141 4.162 ( 0.000 10.766 -23.413) 25.769======================= Grid point 477 (90/104) =======================q-point: ( 0.50 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.702 ( -16.579 3.215 1.218) 16.932 1.086 ( -0.507 1.624 3.035) 3.479 1.736 ( -0.535 3.391 -4.854) 5.945 2.448 ( -13.104 -1.731 -3.563) 13.689 3.264 ( -0.956 10.323 -13.107) 16.712 4.065 ( -1.524 13.856 -18.982) 23.551======================= Grid point 478 (91/104) =======================q-point: ( 0.57 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 1376Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.941 ( -14.041 2.789 1.446) 14.388 1.126 ( -0.690 -0.496 1.359) 1.603 1.714 ( -3.414 1.863 -7.625) 8.560 2.591 ( -22.821 -2.527 -3.932) 23.295 3.145 ( -3.273 5.323 -25.459) 26.215 4.068 ( -3.042 9.567 -10.231) 14.334======================= Grid point 479 (92/104) =======================q-point: (-0.36 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 693Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.066 ( -1.856 0.000 -1.856) 2.624 1.121 ( -2.106 -0.000 -2.106) 2.978 1.697 ( -7.261 0.000 -7.261) 10.268 2.740 ( -14.547 -0.000 -14.547) 20.572 2.989 ( -17.985 0.000 -17.985) 25.435 4.086 ( -5.370 0.000 -5.370) 7.594======================= Grid point 492 (93/104) =======================q-point: ( 0.50 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.549 ( -0.000 3.819 -0.238) 3.826 1.084 ( -0.000 4.368 2.740) 5.156 1.617 ( 0.000 3.915 -8.705) 9.545 2.347 ( 0.000 -1.151 -3.537) 3.719 2.939 ( 0.000 9.755 -22.141) 24.195 3.621 ( -0.000 24.212 -18.480) 30.459======================= Grid point 493 (94/104) =======================q-point: ( 0.57 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.717 ( -19.095 3.102 0.207) 19.346 1.124 ( -0.447 -0.015 -1.662) 1.721 1.549 ( -0.740 4.605 -11.384) 12.302 2.366 ( -12.852 -1.863 -3.454) 13.438 2.712 ( -2.768 5.848 -31.204) 31.868 3.767 ( -1.135 21.735 -7.200) 22.925======================= Grid point 494 (95/104) =======================q-point: ( 0.64 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.959 ( -13.140 1.982 -0.982) 13.325 1.025 ( -1.450 -1.197 -13.795) 13.922 1.523 ( -5.545 3.291 -6.044) 8.838 2.418 ( -5.403 3.180 -18.452) 19.488 2.583 ( -23.543 -1.485 -9.636) 25.482 3.926 ( -2.488 12.188 -3.375) 12.889======================= Grid point 495 (96/104) =======================q-point: (-0.29 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.773 ( -0.090 -1.618 -19.918) 19.983 1.101 ( -3.862 1.627 0.019) 4.191 1.599 ( -9.242 0.504 -0.911) 9.300 2.303 ( -3.415 3.610 -12.980) 13.899 2.830 ( -31.915 -4.312 -1.915) 32.262 4.015 ( -4.863 0.911 -1.388) 5.138======================= Grid point 496 (97/104) =======================q-point: (-0.21 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.623 ( -0.374 -2.411 -0.000) 2.439 1.119 ( 1.368 0.021 -0.000) 1.368 1.690 ( -7.863 -1.608 0.000) 8.025 2.304 ( -3.730 2.677 0.000) 4.591 3.110 ( -27.186 -5.814 0.000) 27.801 4.036 ( -9.892 -9.433 -0.000) 13.668======================= Grid point 507 (98/104) =======================q-point: ( 0.57 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.534 ( 0.000 3.900 -0.833) 3.988 1.046 ( -0.000 -0.156 -14.874) 14.874 1.323 ( -0.000 10.145 -11.358) 15.229 2.277 ( -0.000 -1.269 -2.354) 2.675 2.302 ( 0.000 5.110 -24.401) 24.930 3.392 ( -0.000 30.649 -4.557) 30.986======================= Grid point 508 (99/104) =======================q-point: ( 0.64 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.716 ( -20.214 2.884 -1.003) 20.443 0.774 ( -1.593 1.091 -26.012) 26.083 1.380 ( -2.201 6.913 -1.329) 7.376 2.153 ( -1.230 4.385 -11.979) 12.815 2.322 ( -14.636 -2.104 -1.709) 14.885 3.674 ( -0.970 23.267 -1.800) 23.357======================= Grid point 509 (100/104) =======================q-point: (-0.29 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.617 ( -1.562 1.041 0.000) 1.877 0.974 ( -15.158 2.509 0.000) 15.364 1.480 ( -6.632 3.182 0.000) 7.355 2.153 ( -2.447 3.955 0.000) 4.651 2.520 ( -26.844 -3.357 0.000) 27.053 3.889 ( -2.404 12.720 0.000) 12.945======================= Grid point 522 (101/104) =======================q-point: (-0.36 -0.50 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 399Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.519 ( -0.000 5.185 0.000) 5.185 0.522 ( -0.000 3.944 0.000) 3.944 1.264 ( -0.000 10.823 0.000) 10.823 2.035 ( -0.000 3.660 0.000) 3.660 2.249 ( 0.000 -1.301 0.000) 1.301 3.345 ( -0.000 31.155 0.000) 31.155======================= Grid point 713 (102/104) =======================q-point: ( 0.64 0.43 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.604 ( 0.000 2.029 -0.950) 2.241 1.022 ( -0.000 -1.633 -15.387) 15.473 1.478 ( -0.000 3.392 -7.432) 8.170 2.231 ( 0.000 -2.800 -2.424) 3.704 2.422 ( 0.000 5.090 -26.089) 26.581 3.899 ( -0.000 11.869 -3.294) 12.317======================= Grid point 714 (103/104) =======================q-point: (-0.29 0.43 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 693Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.755 ( -10.667 0.000 -10.667) 15.086 0.782 ( -11.994 -0.000 -11.994) 16.962 1.458 ( -1.857 0.000 -1.857) 2.626 2.236 ( -6.052 -0.000 -6.052) 8.558 2.268 ( -9.059 0.000 -9.059) 12.812 3.949 ( -1.335 0.000 -1.335) 1.888======================= Grid point 729 (104/104) =======================q-point: (-0.29 -0.50 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 5.83e-04 Number of triplets: 399Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.592 ( -0.000 1.842 0.000) 1.842 0.596 ( -0.000 1.558 0.000) 1.558 1.421 ( -0.000 3.330 0.000) 3.330 2.124 ( -0.000 3.930 0.000) 3.930 2.203 ( 0.000 -2.825 0.000) 2.825 3.863 ( -0.000 12.353 0.000) 12.353=================== 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 52.988 52.988 52.988 0.000 -0.000 -0.000 3/16464 20.0 20.538 20.538 20.538 0.000 -0.000 -0.000 3/16464 30.0 11.612 11.612 11.612 0.000 -0.000 -0.000 3/16464 40.0 8.002 8.002 8.002 0.000 -0.000 -0.000 3/16464 50.0 6.121 6.121 6.121 0.000 -0.000 -0.000 3/16464 60.0 4.973 4.973 4.973 0.000 -0.000 -0.000 3/16464 70.0 4.198 4.198 4.198 0.000 -0.000 -0.000 3/16464 80.0 3.637 3.637 3.637 0.000 -0.000 -0.000 3/16464 90.0 3.212 3.212 3.212 0.000 -0.000 -0.000 3/16464 100.0 2.878 2.878 2.878 0.000 -0.000 -0.000 3/16464 110.0 2.607 2.607 2.607 0.000 -0.000 -0.000 3/16464 120.0 2.384 2.384 2.384 0.000 -0.000 -0.000 3/16464 130.0 2.196 2.196 2.196 0.000 -0.000 -0.000 3/16464 140.0 2.037 2.037 2.037 0.000 -0.000 -0.000 3/16464 150.0 1.899 1.899 1.899 0.000 -0.000 -0.000 3/16464 160.0 1.778 1.778 1.778 0.000 -0.000 -0.000 3/16464 170.0 1.672 1.672 1.672 0.000 -0.000 -0.000 3/16464 180.0 1.578 1.578 1.578 0.000 -0.000 -0.000 3/16464 190.0 1.495 1.495 1.495 0.000 -0.000 -0.000 3/16464 200.0 1.419 1.419 1.419 0.000 -0.000 -0.000 3/16464 210.0 1.351 1.351 1.351 0.000 -0.000 -0.000 3/16464 220.0 1.289 1.289 1.289 0.000 -0.000 -0.000 3/16464 230.0 1.233 1.233 1.233 0.000 -0.000 -0.000 3/16464 240.0 1.181 1.181 1.181 0.000 -0.000 -0.000 3/16464 250.0 1.134 1.134 1.134 0.000 -0.000 -0.000 3/16464 260.0 1.090 1.090 1.090 0.000 -0.000 -0.000 3/16464 270.0 1.049 1.049 1.049 0.000 -0.000 -0.000 3/16464 280.0 1.012 1.012 1.012 0.000 -0.000 -0.000 3/16464 290.0 0.977 0.977 0.977 0.000 -0.000 -0.000 3/16464 300.0 0.944 0.944 0.944 0.000 -0.000 -0.000 3/16464 310.0 0.914 0.914 0.914 0.000 -0.000 -0.000 3/16464 320.0 0.885 0.885 0.885 0.000 -0.000 -0.000 3/16464 330.0 0.858 0.858 0.858 0.000 -0.000 -0.000 3/16464 340.0 0.833 0.833 0.833 0.000 -0.000 -0.000 3/16464 350.0 0.809 0.809 0.809 0.000 -0.000 -0.000 3/16464 360.0 0.786 0.786 0.786 0.000 -0.000 -0.000 3/16464 370.0 0.765 0.765 0.765 0.000 -0.000 -0.000 3/16464 380.0 0.745 0.745 0.745 0.000 -0.000 -0.000 3/16464 390.0 0.726 0.726 0.726 0.000 -0.000 -0.000 3/16464 400.0 0.708 0.708 0.708 0.000 -0.000 -0.000 3/16464 410.0 0.690 0.690 0.690 0.000 -0.000 -0.000 3/16464 420.0 0.674 0.674 0.674 0.000 -0.000 -0.000 3/16464 430.0 0.658 0.658 0.658 0.000 -0.000 -0.000 3/16464 440.0 0.643 0.643 0.643 0.000 -0.000 -0.000 3/16464 450.0 0.629 0.629 0.629 0.000 -0.000 -0.000 3/16464 460.0 0.615 0.615 0.615 0.000 -0.000 -0.000 3/16464 470.0 0.602 0.602 0.602 0.000 -0.000 -0.000 3/16464 480.0 0.590 0.590 0.590 0.000 -0.000 -0.000 3/16464 490.0 0.577 0.577 0.577 0.000 -0.000 -0.000 3/16464 500.0 0.566 0.566 0.566 0.000 -0.000 -0.000 3/16464 510.0 0.555 0.555 0.555 0.000 -0.000 -0.000 3/16464 520.0 0.544 0.544 0.544 0.000 -0.000 -0.000 3/16464 530.0 0.534 0.534 0.534 0.000 -0.000 -0.000 3/16464 540.0 0.524 0.524 0.524 0.000 -0.000 -0.000 3/16464 550.0 0.514 0.514 0.514 0.000 -0.000 -0.000 3/16464 560.0 0.505 0.505 0.505 0.000 -0.000 -0.000 3/16464 570.0 0.496 0.496 0.496 0.000 -0.000 -0.000 3/16464 580.0 0.488 0.488 0.488 0.000 -0.000 -0.000 3/16464 590.0 0.480 0.480 0.480 0.000 -0.000 -0.000 3/16464 600.0 0.472 0.472 0.472 0.000 -0.000 -0.000 3/16464 610.0 0.464 0.464 0.464 0.000 -0.000 -0.000 3/16464 620.0 0.456 0.456 0.456 0.000 -0.000 -0.000 3/16464 630.0 0.449 0.449 0.449 0.000 -0.000 -0.000 3/16464 640.0 0.442 0.442 0.442 0.000 -0.000 -0.000 3/16464 650.0 0.435 0.435 0.435 0.000 -0.000 -0.000 3/16464 660.0 0.429 0.429 0.429 0.000 -0.000 -0.000 3/16464 670.0 0.422 0.422 0.422 0.000 -0.000 -0.000 3/16464 680.0 0.416 0.416 0.416 0.000 -0.000 -0.000 3/16464 690.0 0.410 0.410 0.410 0.000 -0.000 -0.000 3/16464 700.0 0.404 0.404 0.404 0.000 -0.000 -0.000 3/16464 710.0 0.398 0.398 0.398 0.000 -0.000 -0.000 3/16464 720.0 0.393 0.393 0.393 0.000 -0.000 -0.000 3/16464 730.0 0.388 0.388 0.388 0.000 -0.000 -0.000 3/16464 740.0 0.382 0.382 0.382 0.000 -0.000 -0.000 3/16464 750.0 0.377 0.377 0.377 0.000 -0.000 -0.000 3/16464 760.0 0.372 0.372 0.372 0.000 -0.000 -0.000 3/16464 770.0 0.367 0.367 0.367 0.000 -0.000 -0.000 3/16464 780.0 0.363 0.363 0.363 0.000 -0.000 -0.000 3/16464 790.0 0.358 0.358 0.358 0.000 -0.000 -0.000 3/16464 800.0 0.354 0.354 0.354 0.000 -0.000 -0.000 3/16464 810.0 0.349 0.349 0.349 0.000 -0.000 -0.000 3/16464 820.0 0.345 0.345 0.345 0.000 -0.000 -0.000 3/16464 830.0 0.341 0.341 0.341 0.000 -0.000 -0.000 3/16464 840.0 0.337 0.337 0.337 0.000 -0.000 -0.000 3/16464 850.0 0.333 0.333 0.333 0.000 -0.000 -0.000 3/16464 860.0 0.329 0.329 0.329 0.000 -0.000 -0.000 3/16464 870.0 0.325 0.325 0.325 0.000 -0.000 -0.000 3/16464 880.0 0.321 0.321 0.321 0.000 -0.000 -0.000 3/16464 890.0 0.318 0.318 0.318 0.000 -0.000 -0.000 3/16464 900.0 0.314 0.314 0.314 0.000 -0.000 -0.000 3/16464 910.0 0.311 0.311 0.311 0.000 -0.000 -0.000 3/16464 920.0 0.307 0.307 0.307 0.000 -0.000 -0.000 3/16464 930.0 0.304 0.304 0.304 0.000 -0.000 -0.000 3/16464 940.0 0.301 0.301 0.301 0.000 -0.000 -0.000 3/16464 950.0 0.298 0.298 0.298 0.000 -0.000 -0.000 3/16464 960.0 0.295 0.295 0.295 0.000 -0.000 -0.000 3/16464 970.0 0.292 0.292 0.292 0.000 -0.000 -0.000 3/16464 980.0 0.289 0.289 0.289 0.000 -0.000 -0.000 3/16464 990.0 0.286 0.286 0.286 0.000 -0.000 -0.000 3/16464 1000.0 0.283 0.283 0.283 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 2026-01-08 18:43:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|