# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/c002a35d-945c-436c-aaa9-c4f5f813a6ca/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 NaH / Fm-3m (225) / materials id 23870](https://mdr.nims.go.jp/datasets/53163c41-8085-4ed0-9ec1-b5b62373de9f) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 05:41:49]-------------------------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 2.377529000000000 2.377529000000000 b 2.377529000000000 0.000000000000000 2.377529000000000 c 2.377529000000000 2.377529000000000 0.000000000000000Atomic positions (fractional): *1 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 *2 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990-------------------------------- unit cell ---------------------------------Lattice vectors: a 4.755058000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.755058000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.755058000000000Atomic positions (fractional): *1 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 1 3 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 1 4 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 1 *5 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 2 6 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 2 7 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 2 8 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 2-------------------------------- super cell --------------------------------Lattice vectors: a 9.510116000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.510116000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.510116000000000Atomic positions (fractional): *1 H 0.25000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.75000000000000 0.00000000000000 0.00000000000000 1.008 > 1 3 H 0.25000000000000 0.50000000000000 0.00000000000000 1.008 > 1 4 H 0.75000000000000 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.25000000000000 0.00000000000000 0.50000000000000 1.008 > 1 6 H 0.75000000000000 0.00000000000000 0.50000000000000 1.008 > 1 7 H 0.25000000000000 0.50000000000000 0.50000000000000 1.008 > 1 8 H 0.75000000000000 0.50000000000000 0.50000000000000 1.008 > 1 9 H 0.25000000000000 0.25000000000000 0.25000000000000 1.008 > 1 10 H 0.75000000000000 0.25000000000000 0.25000000000000 1.008 > 1 11 H 0.25000000000000 0.75000000000000 0.25000000000000 1.008 > 1 12 H 0.75000000000000 0.75000000000000 0.25000000000000 1.008 > 1 13 H 0.25000000000000 0.25000000000000 0.75000000000000 1.008 > 1 14 H 0.75000000000000 0.25000000000000 0.75000000000000 1.008 > 1 15 H 0.25000000000000 0.75000000000000 0.75000000000000 1.008 > 1 16 H 0.75000000000000 0.75000000000000 0.75000000000000 1.008 > 1 17 H 0.00000000000000 0.00000000000000 0.25000000000000 1.008 > 1 18 H 0.50000000000000 0.00000000000000 0.25000000000000 1.008 > 1 19 H 0.00000000000000 0.50000000000000 0.25000000000000 1.008 > 1 20 H 0.50000000000000 0.50000000000000 0.25000000000000 1.008 > 1 21 H 0.00000000000000 0.00000000000000 0.75000000000000 1.008 > 1 22 H 0.50000000000000 0.00000000000000 0.75000000000000 1.008 > 1 23 H 0.00000000000000 0.50000000000000 0.75000000000000 1.008 > 1 24 H 0.50000000000000 0.50000000000000 0.75000000000000 1.008 > 1 25 H 0.00000000000000 0.25000000000000 0.00000000000000 1.008 > 1 26 H 0.50000000000000 0.25000000000000 0.00000000000000 1.008 > 1 27 H 0.00000000000000 0.75000000000000 0.00000000000000 1.008 > 1 28 H 0.50000000000000 0.75000000000000 0.00000000000000 1.008 > 1 29 H 0.00000000000000 0.25000000000000 0.50000000000000 1.008 > 1 30 H 0.50000000000000 0.25000000000000 0.50000000000000 1.008 > 1 31 H 0.00000000000000 0.75000000000000 0.50000000000000 1.008 > 1 32 H 0.50000000000000 0.75000000000000 0.50000000000000 1.008 > 1 *33 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 2 34 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 2 35 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 2 36 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 2 37 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 2 38 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 2 39 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 2 40 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 2 41 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 2 42 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 2 43 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 2 44 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 2 45 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 2 46 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 2 47 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 2 48 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 2 49 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 2 50 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 2 51 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 2 52 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 2 53 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 2 54 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 2 55 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 2 56 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 2 57 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 2 58 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 2 59 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 2 60 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 2 61 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 2 62 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 2 63 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 2 64 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 2----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.2506430 0.0000000 0.0000000 0.0000000 3.2506430 0.0000000 0.0000000 0.0000000 3.2506430-------------------------- Born effective charges -------------------------- 1 H -0.9497898 0.0000000 0.0000000 0.0000000 -0.9497898 0.0000000 0.0000000 0.0000000 -0.9497898 2 Na 0.9497898 0.0000000 0.0000000 0.0000000 0.9497898 0.0000000 0.0000000 0.0000000 0.9497898----------------------------------------------------------------------------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 (xx) 0.00000000 (xx) 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 (xx) 0.00000000 (xx) 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 05:41:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:41:52]-------------------------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 2.377529000000000 2.377529000000000 b 2.377529000000000 0.000000000000000 2.377529000000000 c 2.377529000000000 2.377529000000000 0.000000000000000Atomic positions (fractional): 1 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 2 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990-------------------------------- supercell ---------------------------------Lattice vectors: a 9.510116000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.510116000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.510116000000000Atomic positions (fractional): 1 H 0.25000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.75000000000000 0.00000000000000 0.00000000000000 1.008 > 1 3 H 0.25000000000000 0.50000000000000 0.00000000000000 1.008 > 1 4 H 0.75000000000000 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.25000000000000 0.00000000000000 0.50000000000000 1.008 > 1 6 H 0.75000000000000 0.00000000000000 0.50000000000000 1.008 > 1 7 H 0.25000000000000 0.50000000000000 0.50000000000000 1.008 > 1 8 H 0.75000000000000 0.50000000000000 0.50000000000000 1.008 > 1 9 H 0.25000000000000 0.25000000000000 0.25000000000000 1.008 > 1 10 H 0.75000000000000 0.25000000000000 0.25000000000000 1.008 > 1 11 H 0.25000000000000 0.75000000000000 0.25000000000000 1.008 > 1 12 H 0.75000000000000 0.75000000000000 0.25000000000000 1.008 > 1 13 H 0.25000000000000 0.25000000000000 0.75000000000000 1.008 > 1 14 H 0.75000000000000 0.25000000000000 0.75000000000000 1.008 > 1 15 H 0.25000000000000 0.75000000000000 0.75000000000000 1.008 > 1 16 H 0.75000000000000 0.75000000000000 0.75000000000000 1.008 > 1 17 H 0.00000000000000 0.00000000000000 0.25000000000000 1.008 > 1 18 H 0.50000000000000 0.00000000000000 0.25000000000000 1.008 > 1 19 H 0.00000000000000 0.50000000000000 0.25000000000000 1.008 > 1 20 H 0.50000000000000 0.50000000000000 0.25000000000000 1.008 > 1 21 H 0.00000000000000 0.00000000000000 0.75000000000000 1.008 > 1 22 H 0.50000000000000 0.00000000000000 0.75000000000000 1.008 > 1 23 H 0.00000000000000 0.50000000000000 0.75000000000000 1.008 > 1 24 H 0.50000000000000 0.50000000000000 0.75000000000000 1.008 > 1 25 H 0.00000000000000 0.25000000000000 0.00000000000000 1.008 > 1 26 H 0.50000000000000 0.25000000000000 0.00000000000000 1.008 > 1 27 H 0.00000000000000 0.75000000000000 0.00000000000000 1.008 > 1 28 H 0.50000000000000 0.75000000000000 0.00000000000000 1.008 > 1 29 H 0.00000000000000 0.25000000000000 0.50000000000000 1.008 > 1 30 H 0.50000000000000 0.25000000000000 0.50000000000000 1.008 > 1 31 H 0.00000000000000 0.75000000000000 0.50000000000000 1.008 > 1 32 H 0.50000000000000 0.75000000000000 0.50000000000000 1.008 > 1 33 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 33 34 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 33 35 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 33 36 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 33 37 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 33 38 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 33 39 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 33 40 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 33 41 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 33 42 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 33 43 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 33 44 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 33 45 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 33 46 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 33 47 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 33 48 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 33 49 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 33 50 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 33 51 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 33 52 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 33 53 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 33 54 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 33 55 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 33 56 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 33 57 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 33 58 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 33 59 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 33 60 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 33 61 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 33 62 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 33 63 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 33 64 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.2506430 0.0000000 0.0000000 0.0000000 3.2506430 0.0000000 0.0000000 0.0000000 3.2506430-------------------------- Born effective charges -------------------------- 1 H -0.9497898 0.0000000 0.0000000 0.0000000 -0.9497898 0.0000000 0.0000000 0.0000000 -0.9497898 2 Na 0.9497898 0.0000000 0.0000000 0.0000000 0.9497898 0.0000000 0.0000000 0.0000000 0.9497898----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000005 (yyy) 0.00000005 (yyy) 0.00000005 (yyy)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 05:41:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:41:53]-------------------------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 2.377529000000000 2.377529000000000 b 2.377529000000000 0.000000000000000 2.377529000000000 c 2.377529000000000 2.377529000000000 0.000000000000000Atomic positions (fractional): 1 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 2 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990-------------------------------- supercell ---------------------------------Lattice vectors: a 9.510116000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.510116000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.510116000000000Atomic positions (fractional): 1 H 0.25000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.75000000000000 0.00000000000000 0.00000000000000 1.008 > 1 3 H 0.25000000000000 0.50000000000000 0.00000000000000 1.008 > 1 4 H 0.75000000000000 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.25000000000000 0.00000000000000 0.50000000000000 1.008 > 1 6 H 0.75000000000000 0.00000000000000 0.50000000000000 1.008 > 1 7 H 0.25000000000000 0.50000000000000 0.50000000000000 1.008 > 1 8 H 0.75000000000000 0.50000000000000 0.50000000000000 1.008 > 1 9 H 0.25000000000000 0.25000000000000 0.25000000000000 1.008 > 1 10 H 0.75000000000000 0.25000000000000 0.25000000000000 1.008 > 1 11 H 0.25000000000000 0.75000000000000 0.25000000000000 1.008 > 1 12 H 0.75000000000000 0.75000000000000 0.25000000000000 1.008 > 1 13 H 0.25000000000000 0.25000000000000 0.75000000000000 1.008 > 1 14 H 0.75000000000000 0.25000000000000 0.75000000000000 1.008 > 1 15 H 0.25000000000000 0.75000000000000 0.75000000000000 1.008 > 1 16 H 0.75000000000000 0.75000000000000 0.75000000000000 1.008 > 1 17 H 0.00000000000000 0.00000000000000 0.25000000000000 1.008 > 1 18 H 0.50000000000000 0.00000000000000 0.25000000000000 1.008 > 1 19 H 0.00000000000000 0.50000000000000 0.25000000000000 1.008 > 1 20 H 0.50000000000000 0.50000000000000 0.25000000000000 1.008 > 1 21 H 0.00000000000000 0.00000000000000 0.75000000000000 1.008 > 1 22 H 0.50000000000000 0.00000000000000 0.75000000000000 1.008 > 1 23 H 0.00000000000000 0.50000000000000 0.75000000000000 1.008 > 1 24 H 0.50000000000000 0.50000000000000 0.75000000000000 1.008 > 1 25 H 0.00000000000000 0.25000000000000 0.00000000000000 1.008 > 1 26 H 0.50000000000000 0.25000000000000 0.00000000000000 1.008 > 1 27 H 0.00000000000000 0.75000000000000 0.00000000000000 1.008 > 1 28 H 0.50000000000000 0.75000000000000 0.00000000000000 1.008 > 1 29 H 0.00000000000000 0.25000000000000 0.50000000000000 1.008 > 1 30 H 0.50000000000000 0.25000000000000 0.50000000000000 1.008 > 1 31 H 0.00000000000000 0.75000000000000 0.50000000000000 1.008 > 1 32 H 0.50000000000000 0.75000000000000 0.50000000000000 1.008 > 1 33 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 33 34 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 33 35 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 33 36 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 33 37 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 33 38 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 33 39 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 33 40 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 33 41 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 33 42 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 33 43 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 33 44 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 33 45 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 33 46 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 33 47 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 33 48 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 33 49 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 33 50 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 33 51 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 33 52 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 33 53 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 33 54 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 33 55 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 33 56 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 33 57 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 33 58 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 33 59 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 33 60 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 33 61 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 33 62 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 33 63 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 33 64 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 3.2506430 0.0000000 0.0000000 0.0000000 3.2506430 0.0000000 0.0000000 0.0000000 3.2506430-------------------------- Born effective charges -------------------------- 1 H -0.9497898 0.0000000 0.0000000 0.0000000 -0.9497898 0.0000000 0.0000000 0.0000000 -0.9497898 2 Na 0.9497898 0.0000000 0.0000000 0.0000000 0.9497898 0.0000000 0.0000000 0.0000000 0.9497898----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000005 (yyy) 0.00000005 (yyy) 0.00000005 (yyy)Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 18 18 18 ]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: 1.39, Number of G-points: 307, Lambda: 0.26Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/195) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 195Calculating 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 16.382 ( 0.000 0.000 0.000) 0.000 16.382 ( 0.000 0.000 0.000) 0.000 16.382 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/195) =======================q-point: ( 0.06 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 570Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.746 ( -20.802 20.802 20.802) 36.030 0.746 ( -20.802 20.802 20.802) 36.030 1.231 ( -34.749 34.749 34.749) 60.187 16.467 ( -4.763 4.763 4.763) 8.250 16.467 ( -4.763 4.763 4.763) 8.250 27.257 ( -1.718 1.718 1.718) 2.976======================= Grid point 2 (3/195) =======================q-point: ( 0.11 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 580Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.445 ( -18.934 18.934 18.934) 32.794 1.445 ( -18.934 18.934 18.934) 32.794 2.424 ( -33.163 33.163 33.163) 57.440 16.702 ( -8.353 8.353 8.353) 14.468 16.702 ( -8.353 8.353 8.353) 14.468 27.334 ( -2.410 2.410 2.410) 4.173======================= Grid point 3 (4/195) =======================q-point: ( 0.17 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 570Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.066 ( -16.485 16.485 16.485) 28.554 2.066 ( -16.485 16.485 16.485) 28.554 3.547 ( -30.782 30.782 30.782) 53.315 17.031 ( -10.106 10.106 10.106) 17.504 17.031 ( -10.106 10.106 10.106) 17.504 27.408 ( -1.589 1.589 1.589) 2.752======================= Grid point 4 (5/195) =======================q-point: ( 0.22 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 580Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.599 ( -13.923 13.923 13.923) 24.116 2.599 ( -13.923 13.923 13.923) 24.116 4.574 ( -27.748 27.748 27.748) 48.062 17.389 ( -10.060 10.060 10.060) 17.424 17.389 ( -10.060 10.060 10.060) 17.424 27.431 ( 0.454 -0.454 -0.454) 0.786======================= Grid point 5 (6/195) =======================q-point: ( 0.28 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 570Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.043 ( -11.397 11.397 11.397) 19.741 3.043 ( -11.397 11.397 11.397) 19.741 5.484 ( -24.022 24.022 24.022) 41.607 17.721 ( -8.735 8.735 8.735) 15.130 17.721 ( -8.735 8.735 8.735) 15.130 27.373 ( 2.813 -2.813 -2.813) 4.873======================= Grid point 6 (7/195) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 580Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.397 ( -8.826 8.826 8.826) 15.287 3.397 ( -8.826 8.826 8.826) 15.287 6.248 ( -19.426 19.426 19.426) 33.647 17.994 ( -6.747 6.747 6.747) 11.687 17.994 ( -6.747 6.747 6.747) 11.687 27.243 ( 4.404 -4.404 -4.404) 7.629======================= Grid point 7 (8/195) =======================q-point: ( 0.39 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 570Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.659 ( -6.080 6.080 6.080) 10.531 3.659 ( -6.080 6.080 6.080) 10.531 6.833 ( -13.806 13.806 13.806) 23.912 18.192 ( -4.525 4.525 4.525) 7.837 18.192 ( -4.525 4.525 4.525) 7.837 27.082 ( 4.437 -4.437 -4.437) 7.686======================= Grid point 8 (9/195) =======================q-point: ( 0.44 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 580Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.821 ( -3.114 3.114 3.114) 5.394 3.821 ( -3.114 3.114 3.114) 5.394 7.204 ( -7.209 7.209 7.209) 12.486 18.311 ( -2.260 2.260 2.260) 3.915 18.311 ( -2.260 2.260 2.260) 3.915 26.952 ( 2.770 -2.770 -2.770) 4.797======================= Grid point 9 (10/195) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 290Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.876 ( -0.000 0.000 0.000) 0.000 3.876 ( -0.000 0.000 0.000) 0.000 7.332 ( -0.000 0.000 0.000) 0.000 18.350 ( -0.000 0.000 0.000) 0.000 18.350 ( -0.000 0.000 0.000) 0.000 26.901 ( -0.000 0.000 0.000) 0.000======================= Grid point 20 (11/195) =======================q-point: ( 0.06 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 475Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.887 ( 0.000 -0.000 36.909) 36.909 0.887 ( 0.000 -0.000 36.909) 36.909 1.380 ( 0.000 -0.000 57.905) 57.905 16.568 ( 0.000 -0.000 15.674) 15.674 16.568 ( 0.000 -0.000 15.674) 15.674 27.182 ( -0.000 0.000 -3.706) 3.706======================= Grid point 21 (12/195) =======================q-point: ( 0.11 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.416 ( -8.875 8.875 32.263) 34.618 1.421 ( -9.225 9.225 31.372) 33.977 2.279 ( -18.797 18.797 49.081) 55.818 16.747 ( 1.874 -1.874 20.944) 21.111 16.823 ( -2.570 2.570 21.989) 22.287 27.210 ( -5.685 5.685 -5.167) 9.557======================= Grid point 22 (13/195) =======================q-point: ( 0.17 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.995 ( -11.041 11.041 25.198) 29.644 2.001 ( -10.784 10.784 27.260) 31.236 3.308 ( -23.828 23.828 40.005) 52.306 16.988 ( -1.091 1.091 21.579) 21.634 17.181 ( -3.658 3.658 25.895) 26.406 27.289 ( -6.107 6.107 -6.034) 10.536======================= Grid point 23 (14/195) =======================q-point: ( 0.22 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.513 ( -10.595 10.595 20.022) 25.008 2.541 ( -9.899 9.899 23.421) 27.286 4.303 ( -24.730 24.730 32.524) 47.759 17.289 ( -3.366 3.366 20.312) 20.862 17.575 ( -3.057 3.057 27.098) 27.441 27.335 ( -4.401 4.401 -7.641) 9.855======================= Grid point 24 (15/195) =======================q-point: ( 0.28 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.956 ( -9.402 9.402 15.662) 20.545 3.006 ( -8.043 8.043 20.227) 23.206 5.211 ( -23.594 23.594 25.799) 42.178 17.607 ( -3.987 3.987 18.992) 19.812 17.938 ( -1.191 1.191 25.828) 25.883 27.308 ( -1.917 1.917 -9.754) 10.123======================= Grid point 25 (16/195) =======================q-point: ( 0.33 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.318 ( -7.841 7.841 11.885) 16.255 3.387 ( -5.788 5.788 17.188) 19.038 5.997 ( -20.918 20.918 19.218) 35.277 17.911 ( -3.066 3.066 18.722) 19.218 18.222 ( 1.195 -1.195 22.528) 22.591 27.202 ( 0.176 -0.176 -11.427) 11.429======================= Grid point 26 (17/195) =======================q-point: ( 0.39 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.598 ( -5.893 5.893 8.494) 11.900 3.676 ( -3.271 3.271 14.012) 14.756 6.625 ( -16.783 16.783 12.369) 26.765 18.183 ( -0.836 0.836 19.881) 19.916 18.404 ( 3.397 -3.397 17.643) 18.285 27.048 ( 0.915 -0.915 -11.820) 11.891======================= Grid point 27 (18/195) =======================q-point: ( 0.44 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.789 ( -3.474 3.474 5.360) 7.271 3.865 ( -0.530 0.530 10.670) 10.696 7.058 ( -11.271 11.271 5.125) 16.744 18.410 ( 2.498 -2.498 22.088) 22.369 18.476 ( 4.956 -4.956 11.617) 13.568 26.903 ( -0.122 0.122 -10.640) 10.641======================= Grid point 28 (19/195) =======================q-point: ( 0.50 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.883 ( -0.593 0.593 2.425) 2.566 3.948 ( 2.383 -2.383 7.361) 8.096 7.262 ( -4.680 4.680 -2.277) 6.999 18.447 ( 5.715 -5.715 5.000) 9.504 18.577 ( 6.663 -6.663 24.450) 26.203 26.822 ( -2.617 2.617 -8.278) 9.068======================= Grid point 29 (20/195) =======================q-point: (-0.44 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.872 ( 2.608 -2.608 -0.319) 3.702 3.926 ( 5.389 -5.389 4.386) 8.793 7.221 ( 2.435 -2.435 -9.285) 9.903 18.332 ( 5.797 -5.797 -1.509) 8.336 18.664 ( 11.236 -11.236 25.970) 30.445 26.837 ( -5.595 5.595 -5.649) 9.722======================= Grid point 30 (21/195) =======================q-point: (-0.39 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.754 ( 5.902 -5.902 -2.853) 8.821 3.801 ( 8.414 -8.414 1.985) 12.064 6.937 ( 9.430 -9.430 -15.261) 20.267 18.147 ( 5.556 -5.556 -7.159) 10.630 18.653 ( 15.716 -15.716 25.929) 34.151 26.942 ( -7.853 7.853 -3.770) 11.728======================= Grid point 31 (22/195) =======================q-point: (-0.33 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.531 ( 9.079 -9.079 -5.135) 13.829 3.582 ( 11.420 -11.420 0.223) 16.152 6.434 ( 15.834 -15.834 -19.724) 29.841 17.910 ( 5.455 -5.455 -11.314) 13.694 18.532 ( 19.644 -19.644 24.080) 36.765 27.097 ( -8.508 8.508 -3.272) 12.470======================= Grid point 32 (23/195) =======================q-point: (-0.28 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.212 ( 12.059 -12.059 -7.090) 18.469 3.275 ( 14.428 -14.428 -1.032) 20.430 5.749 ( 21.500 -21.500 -22.421) 37.779 17.631 ( 5.835 -5.835 -13.554) 15.868 18.299 ( 22.617 -22.617 20.657) 38.076 27.244 ( -7.366 7.366 -4.094) 11.193======================= Grid point 33 (24/195) =======================q-point: (-0.22 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.805 ( 14.941 -14.941 -8.547) 22.793 2.884 ( 17.502 -17.502 -2.005) 24.833 4.918 ( 26.578 -26.578 -23.155) 44.147 17.325 ( 6.660 -6.660 -13.621) 16.560 17.965 ( 24.196 -24.196 16.245) 37.878 27.334 ( -4.940 4.940 -5.470) 8.872======================= Grid point 34 (25/195) =======================q-point: (-0.17 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.317 ( 17.934 -17.934 -9.062) 26.933 2.410 ( 20.670 -20.670 -2.767) 29.363 3.977 ( 31.368 -31.368 -21.410) 49.258 17.011 ( 7.421 -7.421 -11.346) 15.456 17.562 ( 23.820 -23.820 11.479) 35.588 27.347 ( -2.180 2.180 -6.162) 6.890======================= Grid point 35 (26/195) =======================q-point: (-0.11 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.761 ( 21.144 -21.144 -7.416) 30.808 1.856 ( 23.738 -23.738 -2.825) 33.690 2.967 ( 36.130 -36.130 -15.492) 53.393 16.729 ( 7.356 -7.356 -6.699) 12.373 17.139 ( 20.907 -20.907 6.421) 30.257 27.305 ( -0.022 0.022 -4.748) 4.748======================= Grid point 36 (27/195) =======================q-point: (-0.06 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.179 ( 23.968 -23.968 0.000) 33.896 1.251 ( 25.947 -25.947 0.000) 36.695 1.966 ( 40.287 -40.287 0.000) 56.974 16.530 ( 5.916 -5.916 0.000) 8.367 16.750 ( 15.289 -15.289 0.000) 21.622 27.260 ( 1.000 -1.000 0.000) 1.415======================= Grid point 39 (28/195) =======================q-point: ( 0.11 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.705 ( 0.000 -0.000 32.849) 32.849 1.705 ( 0.000 -0.000 32.849) 32.849 2.680 ( 0.000 -0.000 52.842) 52.842 17.088 ( 0.000 -0.000 28.051) 28.051 17.088 ( 0.000 -0.000 28.051) 28.051 27.056 ( -0.000 0.000 -6.980) 6.980======================= Grid point 40 (29/195) =======================q-point: ( 0.17 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.131 ( -4.770 4.770 28.740) 29.522 2.148 ( -5.870 5.870 29.642) 30.782 3.406 ( -10.941 10.941 46.202) 48.724 17.379 ( 4.549 -4.549 32.046) 32.686 17.460 ( -1.478 1.478 31.661) 31.730 27.041 ( -5.835 5.835 -8.956) 12.179======================= Grid point 41 (30/195) =======================q-point: ( 0.22 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.572 ( -6.401 6.401 23.590) 25.268 2.639 ( -7.578 7.578 26.474) 28.561 4.221 ( -16.443 16.443 37.122) 43.804 17.648 ( 4.982 -4.982 33.598) 34.329 17.874 ( -1.354 1.354 32.497) 32.554 27.079 ( -6.884 6.884 -11.350) 14.954======================= Grid point 42 (31/195) =======================q-point: ( 0.28 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.972 ( -6.517 6.517 18.792) 20.931 3.103 ( -6.672 6.672 23.860) 25.659 5.019 ( -18.938 18.938 28.094) 38.815 17.937 ( 4.123 -4.123 34.020) 34.516 18.261 ( 0.298 -0.298 30.816) 30.819 27.077 ( -5.290 5.290 -13.829) 15.723======================= Grid point 43 (32/195) =======================q-point: ( 0.33 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.312 ( -5.903 5.903 14.573) 16.795 3.500 ( -4.591 4.591 21.385) 22.349 5.747 ( -19.180 19.180 19.555) 33.439 18.249 ( 3.751 -3.751 35.053) 35.452 18.564 ( 2.963 -2.963 27.150) 27.471 27.000 ( -3.153 3.153 -15.961) 16.572======================= Grid point 44 (33/195) =======================q-point: ( 0.39 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.586 ( -4.785 4.785 10.849) 12.787 3.813 ( -2.003 2.003 18.750) 18.963 6.358 ( -17.387 17.387 11.376) 27.093 18.577 ( 4.570 -4.570 37.392) 37.946 18.749 ( 5.949 -5.949 22.038) 23.590 26.862 ( -1.916 1.916 -17.152) 17.365======================= Grid point 45 (34/195) =======================q-point: ( 0.44 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.787 ( -3.145 3.145 7.511) 8.730 4.030 ( 0.837 -0.837 15.989) 16.033 6.811 ( -13.713 13.713 3.419) 19.693 18.800 ( 8.606 -8.606 15.961) 20.072 18.901 ( 6.881 -6.881 40.575) 41.726 26.708 ( -2.387 2.387 -17.081) 17.412======================= Grid point 46 (35/195) =======================q-point: ( 0.50 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.905 ( -0.937 0.937 4.501) 4.692 4.146 ( 3.823 -3.823 13.354) 14.407 7.068 ( -8.464 8.464 -4.184) 12.680 18.724 ( 10.439 -10.439 9.434) 17.519 19.190 ( 10.667 -10.667 43.356) 45.905 26.593 ( -4.612 4.612 -15.868) 17.156======================= Grid point 47 (36/195) =======================q-point: (-0.44 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.933 ( 1.804 -1.804 1.819) 3.133 4.164 ( 6.883 -6.883 11.126) 14.783 7.104 ( -2.162 2.162 -10.970) 11.388 18.542 ( 11.190 -11.190 3.098) 16.125 19.400 ( 15.482 -15.482 44.299) 49.415 26.563 ( -7.841 7.841 -13.965) 17.832======================= Grid point 48 (37/195) =======================q-point: (-0.39 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.862 ( 4.923 -4.923 -0.494) 6.980 4.087 ( 9.956 -9.956 9.427) 16.945 6.915 ( 4.547 -4.547 -16.296) 17.519 18.285 ( 10.922 -10.922 -2.318) 15.619 19.489 ( 20.510 -20.510 42.397) 51.369 26.631 ( -10.782 10.782 -11.946) 19.371======================= Grid point 49 (38/195) =======================q-point: (-0.33 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.692 ( 8.191 -8.191 -2.361) 11.821 3.921 ( 12.989 -12.989 8.126) 20.086 6.520 ( 11.102 -11.102 -19.546) 25.071 17.988 ( 10.040 -10.040 -6.153) 15.475 19.426 ( 24.879 -24.879 37.426) 51.367 26.775 ( -12.207 12.207 -10.254) 20.080======================= Grid point 50 (39/195) =======================q-point: (-0.28 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.427 ( 11.394 -11.394 -3.647) 16.521 3.670 ( 15.937 -15.937 6.828) 23.550 5.953 ( 17.216 -17.216 -20.198) 31.634 17.680 ( 9.135 -9.135 -7.967) 15.178 19.200 ( 27.959 -27.959 29.864) 49.550 26.944 ( -11.535 11.535 -8.918) 18.591======================= Grid point 51 (40/195) =======================q-point: (-0.22 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.079 ( 14.429 -14.429 -4.106) 20.815 3.335 ( 18.736 -18.736 5.004) 26.966 5.259 ( 22.903 -22.903 -17.684) 36.903 17.381 ( 8.646 -8.646 -7.554) 14.373 18.823 ( 29.350 -29.350 20.517) 46.301 27.091 ( -9.012 9.012 -7.371) 14.723======================= Grid point 52 (41/195) =======================q-point: (-0.17 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.663 ( 17.291 -17.291 -3.234) 24.666 2.910 ( 21.250 -21.250 2.363) 30.145 4.487 ( 28.301 -28.301 -11.210) 41.564 17.105 ( 8.551 -8.551 -4.869) 13.036 18.320 ( 28.736 -28.736 10.213) 41.903 27.190 ( -5.521 5.521 -4.624) 9.074======================= Grid point 53 (42/195) =======================q-point: (-0.11 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 865Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.206 ( 19.839 -19.839 0.000) 28.056 2.402 ( 23.191 -23.191 0.000) 32.797 3.697 ( 33.205 -33.205 0.000) 46.959 16.877 ( 8.339 -8.339 0.000) 11.792 17.736 ( 25.930 -25.930 0.000) 36.670 27.251 ( -2.224 2.224 0.000) 3.146======================= Grid point 58 (43/195) =======================q-point: ( 0.17 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 475Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.413 ( 0.000 -0.000 27.618) 27.618 2.413 ( 0.000 -0.000 27.618) 27.618 3.828 ( 0.000 -0.000 44.990) 44.990 17.837 ( 0.000 -0.000 35.062) 35.062 17.837 ( 0.000 -0.000 35.062) 35.062 26.862 ( -0.000 0.000 -9.408) 9.408======================= Grid point 59 (44/195) =======================q-point: ( 0.22 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.750 ( -2.586 2.586 24.113) 24.389 2.786 ( -5.284 5.284 24.846) 25.945 4.402 ( -6.563 6.563 38.540) 39.642 18.196 ( 4.738 -4.738 36.896) 37.499 18.258 ( -0.182 0.182 35.727) 35.728 26.804 ( -4.520 4.520 -11.139) 12.843======================= Grid point 60 (45/195) =======================q-point: ( 0.28 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.083 ( -3.612 3.612 19.979) 20.622 3.216 ( -7.226 7.226 22.640) 24.839 5.009 ( -10.807 10.807 29.865) 33.549 18.504 ( 6.189 -6.189 38.664) 39.642 18.659 ( 1.121 -1.121 33.886) 33.923 26.780 ( -5.382 5.382 -13.885) 15.835======================= Grid point 61 (46/195) =======================q-point: ( 0.33 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.380 ( -3.740 3.740 15.964) 16.818 3.632 ( -6.149 6.149 21.136) 22.855 5.591 ( -13.557 13.557 20.480) 28.054 18.827 ( 5.862 -5.862 41.178) 42.005 18.980 ( 3.682 -3.682 30.100) 30.547 26.714 ( -4.191 4.191 -16.794) 17.809======================= Grid point 62 (47/195) =======================q-point: ( 0.39 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.627 ( -3.307 3.307 12.275) 13.136 3.985 ( -3.393 3.393 19.847) 20.419 6.108 ( -14.583 14.583 11.190) 23.464 19.179 ( 7.001 -7.001 24.971) 26.862 19.197 ( 5.632 -5.632 44.996) 45.696 26.585 ( -2.943 2.943 -19.280) 19.724======================= Grid point 63 (48/195) =======================q-point: ( 0.44 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.818 ( -2.385 2.385 8.933) 9.549 4.249 ( -0.012 0.012 18.478) 18.478 6.520 ( -13.545 13.545 2.423) 19.308 19.232 ( 10.457 -10.457 19.014) 24.088 19.608 ( 6.819 -6.819 49.648) 50.576 26.415 ( -3.023 3.023 -21.050) 21.480======================= Grid point 64 (49/195) =======================q-point: ( 0.50 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.945 ( -0.923 0.923 5.939) 6.081 4.416 ( 3.467 -3.467 17.095) 17.784 6.785 ( -10.471 10.471 -5.501) 15.797 19.137 ( 13.401 -13.401 12.719) 22.825 20.019 ( 10.156 -10.156 53.628) 55.517 26.253 ( -5.066 5.066 -21.979) 23.117======================= Grid point 65 (50/195) =======================q-point: (-0.44 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.997 ( 1.120 -1.120 3.328) 3.685 4.488 ( 6.860 -6.860 15.838) 18.573 6.873 ( -5.784 5.784 -12.110) 14.614 18.913 ( 15.258 -15.258 6.662) 22.583 20.359 ( 15.567 -15.567 54.802) 59.058 26.156 ( -8.814 8.814 -21.758) 25.075======================= Grid point 67 (51/195) =======================q-point: (-0.39 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.968 ( 3.703 -3.703 1.168) 5.365 4.467 ( 10.123 -10.123 14.619) 20.461 6.773 ( -0.115 0.115 -16.705) 16.706 18.595 ( 15.685 -15.685 1.523) 22.235 20.545 ( 21.932 -21.932 51.164) 59.831 26.166 ( -12.961 12.961 -19.797) 26.980======================= Grid point 68 (52/195) =======================q-point: (-0.33 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.851 ( 6.666 -6.666 -0.440) 9.437 4.356 ( 13.214 -13.214 12.972) 22.748 6.497 ( 5.927 -5.927 -18.442) 20.257 18.232 ( 14.756 -14.756 -2.043) 20.969 20.514 ( 27.477 -27.477 42.083) 57.280 26.295 ( -15.627 15.627 -15.912) 27.233======================= Grid point 69 (53/195) =======================q-point: (-0.28 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.648 ( 9.764 -9.764 -1.348) 13.873 4.150 ( 16.038 -16.038 10.104) 24.830 6.080 ( 11.950 -11.950 -16.431) 23.571 17.872 ( 12.990 -12.990 -3.572) 18.714 20.245 ( 30.942 -30.942 28.928) 52.456 26.509 ( -15.633 15.633 -10.826) 24.617======================= Grid point 70 (54/195) =======================q-point: (-0.22 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.368 ( 12.732 -12.732 -1.328) 18.055 3.839 ( 18.436 -18.436 5.428) 26.632 5.572 ( 17.821 -17.821 -10.060) 27.136 17.551 ( 11.113 -11.113 -2.877) 15.977 19.756 ( 32.126 -32.126 14.076) 47.564 26.754 ( -13.190 13.190 -5.389) 19.416======================= Grid point 71 (55/195) =======================q-point: (-0.17 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.029 ( 15.340 -15.340 0.000) 21.694 3.416 ( 20.242 -20.242 0.000) 28.626 5.028 ( 23.432 -23.432 0.000) 33.137 17.291 ( 9.636 -9.636 0.000) 13.627 19.091 ( 31.329 -31.329 0.000) 44.306 26.988 ( -9.399 9.399 0.000) 13.292======================= Grid point 78 (56/195) =======================q-point: ( 0.22 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.995 ( 0.000 -0.000 22.290) 22.290 2.995 ( 0.000 -0.000 22.290) 22.290 4.768 ( 0.000 -0.000 35.247) 35.247 18.682 ( 0.000 -0.000 36.371) 36.371 18.682 ( 0.000 -0.000 36.371) 36.371 26.625 ( -0.000 0.000 -10.643) 10.643======================= Grid point 79 (57/195) =======================q-point: ( 0.28 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.257 ( -1.372 1.372 19.286) 19.383 3.308 ( -5.422 5.422 19.884) 21.311 5.192 ( -3.741 3.741 28.870) 29.351 19.062 ( 3.221 -3.221 36.420) 36.704 19.089 ( 1.071 -1.071 34.585) 34.618 26.532 ( -2.635 2.635 -11.844) 12.417======================= Grid point 80 (58/195) =======================q-point: ( 0.33 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.502 ( -1.897 1.897 15.916) 16.141 3.693 ( -7.980 7.980 18.238) 21.447 5.603 ( -6.371 6.371 20.812) 22.679 19.414 ( 3.483 -3.483 38.456) 38.770 19.423 ( 3.375 -3.375 30.907) 31.273 26.445 ( -2.662 2.662 -14.449) 14.931======================= Grid point 81 (59/195) =======================q-point: ( 0.39 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.714 ( -1.882 1.882 12.578) 12.857 4.085 ( -7.165 7.165 17.571) 20.284 5.969 ( -8.489 8.489 11.851) 16.869 19.641 ( 6.657 -6.657 25.962) 27.616 19.818 ( 2.361 -2.361 42.704) 42.835 26.308 ( -1.585 1.585 -17.728) 17.869======================= Grid point 82 (60/195) =======================q-point: ( 0.44 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.882 ( -1.462 1.462 9.433) 9.657 4.423 ( -3.964 3.964 17.652) 18.521 6.269 ( -9.737 9.737 2.688) 14.030 19.712 ( 10.478 -10.478 20.289) 25.125 20.302 ( 2.003 -2.003 48.549) 48.632 26.109 ( -1.129 1.129 -21.344) 21.404======================= Grid point 83 (61/195) =======================q-point: ( 0.50 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.000 ( -0.626 0.626 6.567) 6.626 4.675 ( 0.299 -0.299 18.054) 18.059 6.477 ( -9.476 9.476 -5.831) 14.615 19.624 ( 14.247 -14.247 14.357) 24.740 20.838 ( 4.241 -4.241 54.466) 54.795 25.876 ( -2.642 2.642 -25.198) 25.473======================= Grid point 84 (62/195) =======================q-point: ( 0.56 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.062 ( 0.700 -0.700 4.062) 4.181 4.829 ( 4.699 -4.699 18.260) 19.431 6.568 ( -7.451 7.451 -12.697) 16.500 19.388 ( 17.257 -17.257 8.677) 25.901 21.337 ( 10.242 -10.242 57.733) 59.522 25.668 ( -6.999 6.999 -28.369) 30.046======================= Grid point 85 (63/195) =======================q-point: (-0.39 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.060 ( 2.564 -2.564 2.019) 4.150 4.881 ( 8.819 -8.819 17.469) 21.464 6.528 ( -3.914 3.914 -16.653) 17.549 19.035 ( 18.844 -18.844 3.862) 26.928 21.655 ( 19.438 -19.438 53.803) 60.419 25.574 ( -13.644 13.644 -27.607) 33.682======================= Grid point 86 (64/195) =======================q-point: (-0.33 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.988 ( 4.922 -4.922 0.559) 6.983 4.820 ( 12.441 -12.441 14.405) 22.739 6.371 ( 0.709 -0.709 -16.147) 16.178 18.618 ( 18.643 -18.643 0.542) 26.371 21.648 ( 28.018 -28.018 39.374) 55.860 25.679 ( -18.999 18.999 -19.857) 33.411======================= Grid point 87 (65/195) =======================q-point: (-0.28 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.843 ( 7.605 -7.605 -0.175) 10.757 4.629 ( 15.306 -15.306 8.056) 23.096 6.134 ( 6.118 -6.118 -10.083) 13.286 18.197 ( 16.811 -16.811 -0.808) 23.788 21.276 ( 32.426 -32.426 19.053) 49.657 25.975 ( -19.840 19.840 -8.859) 29.424======================= Grid point 88 (66/195) =======================q-point: (-0.22 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 865Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.631 ( 10.327 -10.327 0.000) 14.604 4.293 ( 17.262 -17.262 0.000) 24.413 5.861 ( 12.014 -12.014 0.000) 16.990 17.829 ( 14.019 -14.019 0.000) 19.826 20.611 ( 33.282 -33.282 0.000) 47.068 26.363 ( -17.200 17.200 0.000) 24.324======================= Grid point 97 (67/195) =======================q-point: ( 0.28 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 475Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.457 ( 0.000 -0.000 17.316) 17.316 3.457 ( 0.000 -0.000 17.316) 17.316 5.470 ( 0.000 -0.000 24.870) 24.870 19.500 ( 0.000 -0.000 32.984) 32.984 19.500 ( 0.000 -0.000 32.984) 32.984 26.376 ( -0.000 0.000 -10.499) 10.499======================= Grid point 98 (68/195) =======================q-point: ( 0.33 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.653 ( -0.651 0.651 14.697) 14.725 3.717 ( -5.832 5.832 15.198) 17.292 5.750 ( -1.696 1.696 19.019) 19.170 19.844 ( 2.113 -2.113 29.559) 29.710 19.867 ( 0.224 -0.224 31.883) 31.885 26.261 ( -0.459 0.459 -11.104) 11.123======================= Grid point 99 (69/195) =======================q-point: ( 0.39 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.827 ( -0.815 0.815 11.851) 11.907 4.069 ( -9.227 9.227 13.902) 19.067 5.984 ( -2.684 2.684 12.070) 12.653 20.080 ( 5.175 -5.175 24.923) 25.975 20.269 ( -2.248 2.248 34.090) 34.238 26.116 ( 0.904 -0.904 -13.482) 13.543======================= Grid point 100 (70/195) =======================q-point: ( 0.44 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.966 ( -0.656 0.656 9.022) 9.069 4.452 ( -9.282 9.282 13.857) 19.087 6.154 ( -3.542 3.542 4.323) 6.617 20.176 ( 8.971 -8.971 19.622) 23.366 20.783 ( -5.210 5.210 39.064) 39.753 25.896 ( 2.644 -2.644 -17.329) 17.727======================= Grid point 101 (71/195) =======================q-point: ( 0.50 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.067 ( -0.224 0.224 6.360) 6.368 4.809 ( -6.372 6.372 15.296) 17.753 6.248 ( -4.346 4.346 -3.967) 7.315 20.116 ( 13.110 -13.110 14.110) 23.298 21.416 ( -6.123 6.123 45.629) 46.443 25.590 ( 3.218 -3.218 -22.911) 23.359======================= Grid point 102 (72/195) =======================q-point: ( 0.56 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.124 ( 0.529 -0.529 3.993) 4.063 5.094 ( -1.234 1.234 17.778) 17.863 6.264 ( -5.055 5.055 -11.958) 13.931 19.897 ( 16.966 -16.966 8.842) 25.571 22.099 ( -2.206 2.206 52.306) 52.399 25.226 ( 0.499 -0.499 -30.581) 30.590======================= Grid point 103 (73/195) =======================q-point: (-0.39 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.134 ( 1.688 -1.688 2.052) 3.149 5.265 ( 5.344 -5.344 18.732) 20.199 6.216 ( -5.584 5.584 -16.752) 18.520 19.541 ( 19.753 -19.753 4.360) 28.273 22.653 ( 10.577 -10.577 53.483) 55.535 24.916 ( -9.540 9.540 -35.992) 38.438======================= Grid point 104 (74/195) =======================q-point: (-0.33 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.091 ( 3.308 -3.308 0.674) 4.726 5.257 ( 11.253 -11.253 12.174) 20.036 6.159 ( -4.479 4.479 -12.163) 13.714 19.095 ( 20.759 -20.759 1.253) 29.385 22.713 ( 27.509 -27.509 30.646) 49.525 24.952 ( -22.701 22.701 -20.753) 38.228======================= Grid point 105 (75/195) =======================q-point: (-0.28 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.994 ( 5.343 -5.343 0.000) 7.556 5.026 ( 14.059 -14.059 0.000) 19.883 6.143 ( 0.112 -0.112 0.000) 0.158 18.624 ( 19.676 -19.676 0.000) 27.826 22.161 ( 32.538 -32.538 0.000) 46.016 25.403 ( -23.654 23.654 0.000) 33.451======================= Grid point 116 (76/195) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.808 ( 0.000 -0.000 12.722) 12.722 3.808 ( 0.000 -0.000 12.722) 12.722 5.937 ( 0.000 -0.000 15.326) 15.326 20.199 ( 0.000 -0.000 26.450) 26.450 20.199 ( 0.000 -0.000 26.450) 26.450 26.145 ( -0.000 0.000 -9.035) 9.035======================= Grid point 117 (77/195) =======================q-point: ( 0.39 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.946 ( -0.207 0.207 10.356) 10.360 4.021 ( -6.354 6.354 10.777) 14.031 6.092 ( -0.109 0.109 10.610) 10.612 20.452 ( 2.875 -2.875 22.157) 22.527 20.531 ( -3.750 3.750 24.582) 25.147 26.023 ( 1.875 -1.875 -9.078) 9.457======================= Grid point 118 (78/195) =======================q-point: ( 0.44 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.057 ( -0.139 0.139 7.859) 7.862 4.343 ( -10.719 10.719 9.589) 17.938 6.183 ( 0.429 -0.429 5.381) 5.415 20.575 ( 6.437 -6.437 17.227) 19.484 20.979 ( -9.688 9.688 26.090) 29.468 25.827 ( 5.174 -5.174 -10.998) 13.210======================= Grid point 119 (79/195) =======================q-point: ( 0.50 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.135 ( 0.100 -0.100 5.420) 5.422 4.728 ( -12.259 12.259 9.559) 19.798 6.194 ( 1.262 -1.262 -0.234) 1.799 20.549 ( 10.524 -10.524 12.102) 19.182 21.598 ( -15.277 15.277 29.508) 36.572 25.515 ( 8.859 -8.859 -14.660) 19.285======================= Grid point 120 (80/195) =======================q-point: ( 0.56 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.178 ( 0.494 -0.494 3.195) 3.271 5.125 ( -11.140 11.140 11.161) 19.307 6.116 ( 2.178 -2.178 -6.358) 7.065 20.365 ( 14.737 -14.737 7.192) 22.047 22.366 ( -18.453 18.453 33.514) 42.476 25.065 ( 12.099 -12.099 -20.594) 26.775======================= Grid point 121 (81/195) =======================q-point: (-0.39 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.186 ( 1.103 -1.103 1.338) 2.055 5.495 ( -6.588 6.588 15.611) 18.180 5.947 ( 1.717 -1.717 -13.969) 14.179 20.035 ( 18.384 -18.384 2.976) 26.168 23.212 ( -16.495 16.495 39.374) 45.766 24.470 ( 12.512 -12.512 -31.372) 36.018======================= Grid point 123 (82/195) =======================q-point: (-0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 865Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.158 ( 2.020 -2.020 0.000) 2.857 5.605 ( 10.668 -10.668 0.000) 15.087 5.898 ( -10.088 10.088 0.000) 14.267 19.592 ( 20.617 -20.617 0.000) 29.157 23.602 ( 28.550 -28.550 0.000) 40.375 24.177 ( -28.448 28.448 0.000) 40.231======================= Grid point 136 (83/195) =======================q-point: ( 0.39 0.39 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 475Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.054 ( 0.000 -0.000 8.380) 8.380 4.054 ( 0.000 -0.000 8.380) 8.380 6.203 ( 0.000 -0.000 7.892) 7.892 20.723 ( 0.000 -0.000 18.196) 18.196 20.723 ( 0.000 -0.000 18.196) 18.196 25.962 ( -0.000 0.000 -6.541) 6.541======================= Grid point 137 (84/195) =======================q-point: ( 0.44 0.39 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.139 ( 0.056 -0.056 6.168) 6.168 4.222 ( -6.871 6.871 6.474) 11.676 6.266 ( 1.070 -1.070 4.708) 4.945 20.871 ( 3.355 -3.355 13.579) 14.384 21.002 ( -7.696 7.696 15.489) 18.931 25.846 ( 4.071 -4.071 -5.982) 8.302======================= Grid point 138 (85/195) =======================q-point: ( 0.50 0.39 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.194 ( 0.238 -0.238 3.919) 3.933 4.515 ( -12.086 12.086 4.994) 17.807 6.259 ( 2.731 -2.731 1.591) 4.177 20.879 ( 7.169 -7.169 8.746) 13.389 21.460 ( -16.553 16.553 14.481) 27.527 25.618 ( 9.331 -9.331 -6.496) 14.708======================= Grid point 139 (86/195) =======================q-point: ( 0.56 0.39 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.219 ( 0.464 -0.464 1.807) 1.923 4.886 ( -14.958 14.958 3.605) 21.459 6.174 ( 4.854 -4.854 -0.813) 6.913 20.738 ( 11.296 -11.296 4.077) 16.487 22.097 ( -24.178 24.178 11.727) 36.148 25.254 ( 15.270 -15.270 -6.447) 22.537======================= Grid point 140 (87/195) =======================q-point: (-0.39 -0.61 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.216 ( 0.730 -0.730 0.000) 1.032 5.273 ( -15.568 15.568 0.000) 22.016 6.022 ( 7.184 -7.184 0.000) 10.160 20.450 ( 15.286 -15.286 0.000) 21.618 22.810 ( -28.882 28.882 0.000) 40.845 24.775 ( 21.162 -21.162 0.000) 29.928======================= Grid point 157 (88/195) =======================q-point: ( 0.44 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.200 ( 0.000 -0.000 4.166) 4.166 4.200 ( 0.000 -0.000 4.166) 4.166 6.326 ( 0.000 -0.000 3.046) 3.046 21.044 ( 0.000 -0.000 9.208) 9.208 21.044 ( 0.000 -0.000 9.208) 9.208 25.844 ( -0.000 0.000 -3.410) 3.410======================= Grid point 158 (89/195) =======================q-point: ( 0.50 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.235 ( 0.180 -0.180 2.050) 2.065 4.323 ( -7.212 7.212 2.166) 10.426 6.331 ( 1.729 -1.729 1.231) 2.738 21.083 ( 3.582 -3.582 4.559) 6.816 21.246 ( -10.229 10.229 5.296) 15.405 25.750 ( 5.491 -5.491 -2.098) 8.044======================= Grid point 159 (90/195) =======================q-point: (-0.44 -0.56 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 865Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.240 ( 0.360 -0.360 0.000) 0.509 4.573 ( -12.673 12.673 0.000) 17.922 6.275 ( 3.623 -3.623 0.000) 5.124 20.981 ( 7.407 -7.407 0.000) 10.475 21.633 ( -19.499 19.499 0.000) 27.575 25.540 ( 11.221 -11.221 0.000) 15.869======================= Grid point 179 (91/195) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.249 ( 0.000 -0.000 0.000) 0.000 4.249 ( 0.000 -0.000 0.000) 0.000 6.360 ( 0.000 -0.000 0.000) 0.000 21.152 ( 0.000 -0.000 0.000) 0.000 21.152 ( 0.000 -0.000 0.000) 0.000 25.804 ( 0.000 -0.000 0.000) 0.000======================= Grid point 378 (92/195) =======================q-point: ( 0.17 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.830 ( 0.000 11.150 29.161) 31.220 1.917 ( 0.000 16.709 29.124) 33.577 2.997 ( 0.000 24.534 45.324) 51.538 16.908 ( 0.000 -9.413 24.587) 26.327 17.258 ( 0.000 14.309 27.454) 30.959 27.183 ( 0.000 7.110 -6.703) 9.772======================= Grid point 379 (93/195) =======================q-point: ( 0.22 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.314 ( -4.779 11.790 24.571) 27.669 2.446 ( -0.527 17.560 25.585) 31.036 3.849 ( -11.652 24.922 37.785) 46.740 17.121 ( -5.221 -9.136 24.922) 27.052 17.750 ( 8.332 19.392 30.542) 37.125 27.198 ( -4.856 4.673 -8.446) 10.805======================= Grid point 380 (94/195) =======================q-point: ( 0.28 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.773 ( -5.831 11.158 19.947) 23.588 2.925 ( 0.374 15.713 22.727) 27.632 4.706 ( -17.903 23.491 29.958) 42.069 17.388 ( -8.872 -8.659 24.048) 27.055 18.214 ( 15.939 21.997 31.161) 41.339 27.189 ( -6.679 0.863 -10.815) 12.740======================= Grid point 381 (95/195) =======================q-point: ( 0.33 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.170 ( -5.103 10.194 15.555) 19.285 3.332 ( 1.324 12.556 20.278) 23.887 5.499 ( -20.443 20.928 22.477) 36.893 17.680 ( -10.562 -8.500 23.269) 26.931 18.605 ( 22.925 22.298 29.787) 43.704 27.115 ( -6.712 -2.757 -13.174) 15.041======================= Grid point 382 (96/195) =======================q-point: ( 0.39 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.491 ( -3.666 8.774 11.531) 14.947 3.659 ( 2.391 9.032 17.755) 20.063 6.183 ( -20.174 17.244 15.168) 30.568 17.974 ( -10.185 -8.493 23.008) 26.556 18.887 ( 29.016 20.739 27.249) 44.884 26.981 ( -6.412 -5.032 -14.655) 16.769======================= Grid point 383 (97/195) =======================q-point: ( 0.44 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.728 ( -1.993 6.586 7.951) 10.515 3.899 ( 3.941 5.684 14.912) 16.438 6.714 ( -17.546 12.392 7.796) 22.852 18.248 ( -7.537 -8.172 22.373) 24.983 19.048 ( 33.386 17.355 24.793) 45.061 26.822 ( -6.838 -5.229 -14.660) 17.001======================= Grid point 384 (98/195) =======================q-point: ( 0.50 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.874 ( -0.108 3.569 4.814) 5.994 4.046 ( 6.118 2.699 11.850) 13.606 7.053 ( -12.908 6.507 0.376) 14.461 18.464 ( -1.776 -6.128 18.628) 19.690 19.103 ( 34.455 11.074 24.826) 43.888 26.695 ( -8.397 -3.296 -13.175) 15.967======================= Grid point 385 (99/195) =======================q-point: (-0.44 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1467Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.924 ( 2.130 0.000 2.130) 3.012 4.096 ( 8.828 -0.000 8.828) 12.485 7.169 ( -6.727 0.000 -6.727) 9.514 18.554 ( 8.671 0.000 8.671) 12.262 19.106 ( 29.993 0.000 29.993) 42.417 26.646 ( -10.782 0.000 -10.782) 15.247======================= Grid point 398 (100/195) =======================q-point: ( 0.22 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.484 ( 0.000 6.221 26.283) 27.010 2.567 ( 0.000 12.490 26.027) 28.869 4.014 ( 0.000 15.097 40.852) 43.552 17.606 ( 0.000 -16.214 33.964) 37.636 17.993 ( 0.000 13.154 34.495) 36.918 26.975 ( -0.000 7.429 -10.656) 12.989======================= Grid point 399 (101/195) =======================q-point: ( 0.28 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.866 ( -2.400 7.340 22.254) 23.556 3.020 ( -1.066 14.038 23.188) 27.127 4.683 ( -8.293 16.473 32.793) 37.623 17.828 ( -4.541 -18.494 34.296) 39.229 18.526 ( 10.099 17.952 35.034) 40.641 26.940 ( -4.356 4.945 -13.060) 14.628======================= Grid point 400 (102/195) =======================q-point: ( 0.33 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.218 ( -2.406 7.659 17.869) 19.590 3.445 ( -0.308 12.274 21.413) 24.683 5.342 ( -14.035 16.627 23.925) 32.339 18.083 ( -7.934 -18.920 34.160) 39.848 18.983 ( 19.746 20.654 33.976) 44.394 26.872 ( -6.387 1.010 -15.726) 17.004======================= Grid point 401 (103/195) =======================q-point: ( 0.39 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.514 ( -1.605 7.259 13.750) 15.631 3.805 ( 1.406 8.906 19.840) 21.793 5.943 ( -17.002 15.568 15.135) 27.577 18.364 ( -9.473 -18.763 33.860) 39.854 19.334 ( 28.321 21.115 32.484) 47.991 26.746 ( -7.245 -2.242 -17.963) 19.498======================= Grid point 402 (104/195) =======================q-point: ( 0.44 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.744 ( -0.560 6.041 10.076) 11.761 4.080 ( 3.568 5.136 17.996) 19.051 6.441 ( -17.140 13.036 6.718) 22.558 18.640 ( -7.757 -17.943 31.694) 37.237 19.578 ( 34.358 18.700 32.704) 50.987 26.581 ( -8.165 -3.461 -19.225) 21.172======================= Grid point 403 (105/195) =======================q-point: ( 0.50 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.902 ( 0.716 4.018 6.864) 7.986 4.261 ( 6.002 1.479 15.932) 17.089 6.791 ( -14.683 9.025 -1.198) 17.276 18.833 ( -0.107 -14.376 24.311) 28.244 19.753 ( 34.745 11.212 37.422) 52.281 26.424 ( -9.870 -2.084 -19.317) 21.793======================= Grid point 404 (106/195) =======================q-point: ( 0.56 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.980 ( 2.399 1.342 4.122) 4.955 4.347 ( 8.637 -1.958 13.906) 16.487 6.957 ( -10.100 3.874 -8.306) 13.638 18.851 ( 12.148 -7.717 12.932) 19.349 19.914 ( 30.092 -1.176 44.399) 53.648 26.328 ( -12.393 1.501 -18.334) 22.180======================= Grid point 405 (107/195) =======================q-point: (-0.39 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.972 ( 4.651 -1.684 1.856) 5.283 4.339 ( 11.371 -5.286 12.101) 17.426 6.921 ( -4.024 -1.826 -14.042) 14.721 18.688 ( 21.120 -2.356 3.570) 21.549 20.036 ( 27.473 -12.729 46.838) 55.772 26.328 ( -15.119 5.903 -16.479) 23.130======================= Grid point 406 (108/195) =======================q-point: (-0.33 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.875 ( 7.515 -4.666 0.043) 8.846 4.241 ( 14.041 -8.680 10.489) 19.558 6.686 ( 2.896 -7.418 -17.702) 19.411 18.412 ( 24.794 0.873 -2.374) 24.923 20.045 ( 28.350 -20.888 43.328) 55.833 26.429 ( -17.071 9.224 -14.024) 23.941======================= Grid point 407 (109/195) =======================q-point: (-0.28 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.689 ( 10.888 -7.284 -1.330) 13.167 4.054 ( 16.470 -12.189 8.771) 22.288 6.278 ( 10.184 -12.394 -18.592) 24.555 18.094 ( 25.347 3.217 -5.407) 26.116 19.888 ( 30.587 -25.728 35.263) 53.301 26.600 ( -17.450 10.037 -11.269) 23.070======================= Grid point 408 (110/195) =======================q-point: (-0.22 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.422 ( 14.545 -9.420 -2.120) 17.458 3.776 ( 18.594 -15.553 6.413) 25.075 5.740 ( 17.629 -16.548 -16.078) 29.036 17.782 ( 24.899 5.241 -5.851) 26.108 19.554 ( 32.610 -27.620 24.300) 49.161 26.791 ( -16.090 8.046 -8.271) 19.800======================= Grid point 409 (111/195) =======================q-point: (-0.17 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.085 ( 18.217 -11.087 -1.921) 21.412 3.405 ( 20.595 -18.157 3.116) 27.632 5.121 ( 25.122 -19.995 -9.754) 33.557 17.505 ( 24.708 6.986 -3.948) 25.978 19.057 ( 33.593 -26.962 11.989) 44.712 26.960 ( -13.522 3.974 -4.651) 14.842======================= Grid point 410 (112/195) =======================q-point: (-0.11 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.702 ( 21.671 -12.138 -0.000) 24.839 2.949 ( 22.902 -19.106 -0.000) 29.825 4.474 ( 32.218 -22.933 -0.000) 39.547 17.280 ( 24.988 8.409 -0.000) 26.365 18.435 ( 33.047 -24.127 -0.000) 40.917 27.091 ( -10.705 -0.825 0.000) 10.736======================= Grid point 417 (113/195) =======================q-point: ( 0.28 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.047 ( 0.000 4.346 21.831) 22.259 3.123 ( 0.000 10.493 21.539) 23.959 4.877 ( 0.000 9.019 32.580) 33.805 18.445 ( 0.000 -18.078 36.889) 41.080 18.827 ( 0.000 12.255 36.023) 38.051 26.701 ( -0.000 5.130 -12.490) 13.503======================= Grid point 418 (114/195) =======================q-point: ( 0.33 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.343 ( 0.026 5.505 18.412) 19.217 3.519 ( -3.098 12.251 19.393) 23.147 5.357 ( -5.534 10.017 24.633) 27.162 18.673 ( -4.765 -21.258 37.052) 42.982 19.350 ( 10.982 17.035 34.779) 40.254 26.609 ( -3.265 2.447 -14.912) 15.460======================= Grid point 419 (115/195) =======================q-point: ( 0.39 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.600 ( 0.600 5.885 14.681) 15.828 3.913 ( -2.750 10.645 18.417) 21.449 5.807 ( -10.123 10.548 15.700) 21.453 18.927 ( -7.764 -22.020 36.838) 43.614 19.779 ( 20.829 19.809 33.912) 44.455 26.476 ( -5.165 -1.087 -17.759) 18.527======================= Grid point 420 (116/195) =======================q-point: ( 0.44 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.807 ( 1.258 5.451 11.177) 12.499 4.248 ( -0.233 6.990 17.914) 19.231 6.197 ( -13.035 10.364 6.598) 17.913 19.179 ( -6.154 -20.951 33.873) 40.302 20.131 ( 26.887 19.012 36.214) 48.947 26.293 ( -6.673 -3.331 -20.507) 21.821======================= Grid point 421 (117/195) =======================q-point: ( 0.50 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.957 ( 2.042 4.291 8.029) 9.330 4.494 ( 3.047 2.563 17.456) 17.904 6.495 ( -13.542 8.901 -1.952) 16.323 19.332 ( 3.049 -16.897 25.602) 30.826 20.465 ( 26.345 12.080 43.586) 52.342 26.089 ( -8.733 -2.888 -22.905) 24.683======================= Grid point 422 (118/195) =======================q-point: ( 0.56 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.045 ( 3.133 2.506 5.290) 6.639 4.644 ( 6.340 -1.881 16.879) 18.129 6.665 ( -11.514 5.996 -9.289) 15.963 19.296 ( 15.251 -11.650 15.315) 24.554 20.808 ( 23.530 0.404 51.183) 56.334 25.915 ( -11.843 0.782 -24.563) 27.280======================= Grid point 423 (119/195) =======================q-point: (-0.39 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.064 ( 4.734 0.234 3.005) 5.612 4.697 ( 9.401 -6.116 16.020) 19.555 6.683 ( -7.377 2.004 -14.661) 16.534 19.078 ( 23.767 -7.992 7.027) 26.040 21.079 ( 24.189 -12.016 52.814) 59.320 25.831 ( -15.740 6.867 -24.269) 29.730======================= Grid point 424 (120/195) =======================q-point: (-0.33 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.008 ( 6.945 -2.337 1.218) 7.428 4.655 ( 12.149 -10.139 14.402) 21.397 6.546 ( -1.761 -2.483 -17.102) 17.370 18.743 ( 27.636 -5.360 1.406) 28.186 21.159 ( 27.601 -22.548 46.153) 58.312 25.886 ( -19.081 12.678 -20.497) 30.740======================= Grid point 425 (121/195) =======================q-point: (-0.28 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.875 ( 9.694 -4.988 0.001) 10.902 4.509 ( 14.510 -13.862 11.209) 22.985 6.278 ( 4.784 -6.973 -15.539) 17.691 18.364 ( 28.175 -2.605 -1.572) 28.339 20.975 ( 31.048 -28.993 32.513) 53.495 26.084 ( -20.278 15.148 -13.716) 28.789======================= Grid point 426 (122/195) =======================q-point: (-0.22 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.667 ( 12.727 -7.499 -0.497) 14.781 4.250 ( 16.488 -16.877 5.947) 24.333 5.924 ( 11.833 -11.327 -9.419) 18.896 18.006 ( 27.021 0.616 -1.972) 27.100 20.527 ( 33.226 -31.055 15.872) 48.169 26.370 ( -19.089 13.553 -6.328) 24.251======================= Grid point 427 (123/195) =======================q-point: (-0.17 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.396 ( 15.690 -9.643 -0.000) 18.416 3.872 ( 18.386 -18.498 0.000) 26.081 5.530 ( 18.854 -15.695 -0.000) 24.531 17.712 ( 25.607 3.989 -0.000) 25.916 19.864 ( 34.085 -29.991 -0.000) 45.401 26.678 ( -16.468 9.251 0.000) 18.889======================= Grid point 436 (124/195) =======================q-point: ( 0.33 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.504 ( 0.000 3.768 17.267) 17.673 3.573 ( 0.000 9.509 16.946) 19.431 5.526 ( 0.000 4.708 22.935) 23.413 19.293 ( 0.000 -16.396 34.948) 38.603 19.640 ( 0.000 11.859 32.918) 34.989 26.405 ( -0.000 1.710 -12.632) 12.748======================= Grid point 437 (125/195) =======================q-point: ( 0.39 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.725 ( 2.230 4.901 14.337) 15.315 3.924 ( -5.585 11.533 15.304) 19.961 5.827 ( -3.208 4.829 15.654) 16.693 19.519 ( -4.273 -18.708 34.549) 39.521 20.124 ( 9.285 16.724 31.082) 36.496 26.258 ( -1.682 -1.546 -14.827) 15.002======================= Grid point 438 (126/195) =======================q-point: ( 0.44 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.902 ( 3.006 5.074 11.194) 12.653 4.303 ( -5.990 10.475 14.982) 19.236 6.075 ( -6.163 4.949 7.478) 10.881 19.743 ( -3.111 -18.131 31.782) 36.722 20.563 ( 13.851 18.611 33.107) 40.426 26.055 ( -2.770 -4.858 -18.046) 18.893======================= Grid point 439 (127/195) =======================q-point: ( 0.50 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.034 ( 3.546 4.534 8.238) 10.050 4.641 ( -3.324 6.787 15.777) 17.493 6.258 ( -8.470 5.078 -1.107) 9.938 19.869 ( 6.009 -14.937 24.390) 29.225 21.037 ( 11.930 15.047 40.798) 45.091 25.793 ( -4.177 -6.223 -22.261) 23.489======================= Grid point 440 (128/195) =======================q-point: ( 0.56 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.117 ( 4.158 3.434 5.586) 7.764 4.898 ( 0.893 1.511 17.185) 17.275 6.361 ( -9.445 4.817 -9.154) 14.008 19.811 ( 17.203 -11.822 15.640) 26.083 21.573 ( 10.225 6.629 49.660) 51.133 25.503 ( -7.070 -3.857 -27.467) 28.623======================= Grid point 441 (129/195) =======================q-point: (-0.39 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.146 ( 5.061 1.841 3.332) 6.333 5.051 ( 5.477 -4.348 17.943) 19.258 6.376 ( -8.600 3.838 -14.960) 17.677 19.569 ( 25.337 -10.273 8.358) 28.590 22.053 ( 14.488 -6.371 53.662) 55.947 25.263 ( -12.808 3.910 -31.471) 34.201======================= Grid point 443 (130/195) =======================q-point: (-0.33 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.118 ( 6.425 -0.185 1.572) 6.617 5.080 ( 9.567 -9.952 15.829) 21.002 6.310 ( -5.738 1.953 -15.966) 17.078 19.195 ( 29.623 -9.162 3.178) 31.170 22.256 ( 23.462 -22.053 44.531) 54.953 25.216 ( -20.268 15.096 -26.693) 36.759======================= Grid point 444 (131/195) =======================q-point: (-0.28 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.027 ( 8.287 -2.549 0.416) 8.680 4.956 ( 12.530 -14.271 9.007) 21.019 6.197 ( -0.833 -1.241 -10.162) 10.272 18.762 ( 30.601 -7.181 0.355) 31.434 22.012 ( 29.982 -31.460 22.080) 48.747 25.464 ( -23.489 20.494 -12.190) 33.472======================= Grid point 445 (132/195) =======================q-point: (-0.22 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.875 ( 10.497 -5.077 -0.000) 11.661 4.667 ( 14.549 -16.523 0.000) 22.016 6.069 ( 5.442 -5.927 0.000) 8.047 18.345 ( 29.301 -3.813 -0.000) 29.548 21.387 ( 32.475 -32.983 0.000) 46.287 25.900 ( -22.011 18.461 0.000) 28.728======================= Grid point 456 (133/195) =======================q-point: ( 0.39 0.33 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.856 ( 0.000 3.855 12.897) 13.461 3.917 ( 0.000 9.010 12.535) 15.437 5.953 ( 0.000 1.390 13.826) 13.896 20.051 ( 0.000 -11.968 29.449) 31.788 20.341 ( 0.000 11.961 26.602) 29.167 26.123 ( -0.000 -2.268 -11.296) 11.522======================= Grid point 457 (134/195) =======================q-point: ( 0.44 0.33 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.013 ( 4.134 4.949 10.289) 12.142 4.234 ( -8.167 11.519 11.222) 18.036 6.099 ( -1.160 0.481 7.892) 7.991 20.252 ( -0.276 -12.292 27.464) 30.091 20.787 ( 2.455 16.810 25.410) 30.566 25.928 ( 0.487 -6.508 -13.157) 14.687======================= Grid point 458 (135/195) =======================q-point: ( 0.50 0.33 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.122 ( 4.882 4.876 7.576) 10.247 4.611 ( -9.834 11.585 11.289) 18.931 6.173 ( -2.067 -0.370 1.336) 2.489 20.370 ( 7.733 -10.344 21.392) 24.988 21.312 ( -2.566 18.275 30.232) 35.419 25.645 ( 1.448 -10.364 -16.697) 19.706======================= Grid point 459 (136/195) =======================q-point: ( 0.56 0.33 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.190 ( 5.247 4.226 5.057) 8.425 4.982 ( -8.162 8.810 13.108) 17.778 6.168 ( -2.867 -0.776 -5.917) 6.621 20.314 ( 17.598 -9.092 13.920) 24.210 21.977 ( -7.362 16.561 37.852) 41.967 25.262 ( 2.014 -12.164 -22.637) 25.777======================= Grid point 460 (137/195) =======================q-point: ( 0.61 0.33 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.216 ( 5.598 3.137 2.866) 7.028 5.297 ( -3.246 2.835 16.769) 17.314 6.089 ( -4.327 0.257 -13.631) 14.304 20.078 ( 25.162 -9.468 7.463) 27.901 22.712 ( -5.335 9.331 46.188) 47.422 24.800 ( -0.560 -8.621 -32.410) 33.541======================= Grid point 461 (138/195) =======================q-point: (-0.33 0.33 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.199 ( 6.146 1.629 1.136) 6.460 5.465 ( 5.910 -7.860 16.091) 18.858 6.002 ( -8.144 4.951 -15.397) 18.108 19.697 ( 29.769 -10.166 2.688) 31.572 23.230 ( 14.266 -16.305 43.798) 48.864 24.456 ( -17.444 13.034 -35.330) 41.502======================= Grid point 462 (139/195) =======================q-point: (-0.28 0.33 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.136 ( 7.041 -0.287 -0.000) 7.046 5.319 ( 10.878 -13.734 0.000) 17.520 6.068 ( -6.511 4.415 0.000) 7.866 19.232 ( 31.438 -9.700 -0.000) 32.901 22.878 ( 28.306 -32.767 0.000) 43.300 24.809 ( -26.878 25.451 0.000) 37.016======================= Grid point 475 (140/195) =======================q-point: ( 0.44 0.39 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.108 ( 0.000 4.316 8.657) 9.673 4.160 ( 0.000 8.756 8.287) 12.056 6.189 ( 0.000 -1.204 6.780) 6.887 20.649 ( 0.000 -6.100 21.353) 22.207 20.869 ( 0.000 12.355 18.427) 22.185 25.887 ( -0.000 -6.396 -8.636) 10.747======================= Grid point 476 (141/195) =======================q-point: ( 0.50 0.39 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.206 ( 5.639 5.292 6.225) 9.927 4.448 ( -10.540 11.979 7.013) 17.429 6.217 ( 0.576 -3.012 2.783) 4.141 20.776 ( 7.491 -4.906 17.024) 19.236 21.297 ( -9.039 17.616 17.783) 26.613 25.658 ( 3.164 -11.861 -9.612) 15.592======================= Grid point 477 (142/195) =======================q-point: ( 0.56 0.39 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.255 ( 6.141 4.962 3.834) 8.776 4.822 ( -13.709 13.615 6.534) 20.396 6.167 ( 1.796 -5.029 -1.136) 5.459 20.740 ( 16.386 -4.784 10.434) 20.006 21.915 ( -18.782 22.083 19.788) 35.099 25.304 ( 7.504 -17.226 -11.570) 22.066======================= Grid point 478 (143/195) =======================q-point: ( 0.61 0.39 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.269 ( 6.183 4.188 1.707) 7.660 5.225 ( -14.577 13.370 6.473) 20.812 6.029 ( 3.832 -7.319 -4.398) 9.359 20.529 ( 23.091 -6.575 4.533) 24.433 22.688 ( -25.286 25.694 19.076) 40.786 24.806 ( 13.234 -22.414 -13.293) 29.227======================= Grid point 479 (144/195) =======================q-point: (-0.33 0.39 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.249 ( 6.113 3.079 -0.000) 6.845 5.606 ( -14.542 12.532 0.000) 19.197 5.814 ( 7.253 -10.542 0.000) 12.796 20.165 ( 27.597 -8.892 -0.000) 28.994 23.491 ( -29.939 29.152 0.000) 41.787 24.187 ( 21.081 -28.717 0.000) 35.624======================= Grid point 494 (145/195) =======================q-point: ( 0.50 0.44 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.260 ( 0.000 4.858 4.382) 6.542 4.305 ( 0.000 8.635 4.127) 9.571 6.291 ( -0.000 -2.973 2.426) 3.837 21.033 ( 0.000 -0.902 11.289) 11.325 21.195 ( 0.000 12.755 9.370) 15.827 25.729 ( -0.000 -9.824 -4.752) 10.913======================= Grid point 495 (146/195) =======================q-point: ( 0.56 0.44 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.303 ( 6.497 5.584 2.088) 8.818 4.559 ( -12.069 12.493 2.422) 17.539 6.251 ( 1.667 -5.113 0.507) 5.402 21.041 ( 13.226 -0.470 5.649) 14.389 21.590 ( -17.707 19.216 6.632) 26.958 25.498 ( 5.355 -15.831 -3.655) 17.107======================= Grid point 496 (147/195) =======================q-point: (-0.39 -0.56 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.300 ( 6.592 5.031 -0.000) 8.293 4.902 ( -15.590 14.838 0.000) 21.522 6.149 ( 3.636 -7.151 0.000) 8.022 20.861 ( 19.239 -3.033 -0.000) 19.477 22.160 ( -25.991 25.371 0.000) 36.321 25.158 ( 11.227 -21.179 0.000) 23.971======================= Grid point 515 (148/195) =======================q-point: (-0.44 -0.50 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 819Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.311 ( 0.000 5.104 0.000) 5.104 4.353 ( 0.000 8.599 0.000) 8.599 6.317 ( -0.000 -3.620 0.000) 3.620 21.167 ( 0.000 1.216 0.000) 1.216 21.305 ( 0.000 12.919 0.000) 12.919 25.672 ( -0.000 -11.214 0.000) 11.214======================= Grid point 754 (149/195) =======================q-point: ( 0.33 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.191 ( 0.000 7.711 19.798) 21.247 3.452 ( 0.000 16.785 19.928) 26.055 5.164 ( 0.000 14.805 26.197) 30.091 17.986 ( 0.000 -18.049 34.292) 38.751 19.241 ( 0.000 22.722 35.135) 41.842 26.782 ( -0.000 0.274 -15.186) 15.188======================= Grid point 755 (150/195) =======================q-point: ( 0.39 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.494 ( -0.339 7.169 16.547) 18.036 3.858 ( 2.037 16.181 17.945) 24.249 5.633 ( -7.827 12.878 18.276) 23.688 18.210 ( -3.414 -15.947 34.605) 38.255 19.856 ( 13.076 25.769 34.051) 44.660 26.589 ( -4.492 -4.917 -17.687) 18.900======================= Grid point 756 (151/195) =======================q-point: ( 0.44 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2920Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.746 ( 0.342 6.110 13.036) 14.401 4.190 ( 5.217 13.050 16.732) 21.851 6.064 ( -13.587 10.764 9.913) 19.969 18.495 ( -4.395 -13.213 34.891) 37.567 20.323 ( 26.005 26.178 32.806) 49.374 26.365 ( -8.841 -8.559 -19.887) 23.386======================= Grid point 757 (152/195) =======================q-point: ( 0.50 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.931 ( 1.461 4.516 9.726) 10.822 4.429 ( 8.133 8.796 15.536) 19.618 6.419 ( -16.050 7.974 1.850) 18.017 18.800 ( -1.851 -10.087 33.397) 34.936 20.625 ( 36.275 22.602 32.630) 53.772 26.146 ( -13.096 -9.085 -21.165) 26.495======================= Grid point 758 (153/195) =======================q-point: ( 0.56 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2920Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.043 ( 2.856 2.414 6.888) 7.837 4.570 ( 10.462 4.353 14.079) 18.072 6.655 ( -15.081 4.287 -5.388) 16.579 19.051 ( 5.351 -5.890 27.542) 28.668 20.776 ( 41.098 13.681 34.956) 55.661 25.983 ( -16.933 -5.879 -21.168) 27.737======================= Grid point 759 (154/195) =======================q-point: (-0.39 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1467Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.081 ( 4.617 0.000 4.617) 6.529 4.616 ( 12.388 -0.000 12.388) 17.520 6.738 ( -11.265 0.000 -11.265) 15.932 19.151 ( 16.711 0.000 16.711) 23.633 20.817 ( 39.361 0.000 39.361) 55.665 25.922 ( -19.747 0.000 -19.747) 27.926======================= Grid point 774 (155/195) =======================q-point: ( 0.39 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.618 ( 0.000 5.599 16.647) 17.563 3.874 ( 0.000 15.527 16.108) 22.373 5.681 ( 0.000 8.227 17.903) 19.703 18.835 ( 0.000 -20.337 37.464) 42.628 20.042 ( 0.000 22.107 32.753) 39.515 26.405 ( -0.000 -2.756 -16.722) 16.947======================= Grid point 775 (156/195) =======================q-point: ( 0.44 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.851 ( 1.658 5.308 13.897) 14.968 4.239 ( -0.378 14.939 14.607) 20.897 5.965 ( -5.675 6.598 10.137) 13.361 19.072 ( -2.500 -17.661 38.044) 42.018 20.621 ( 12.125 25.314 30.990) 41.812 26.154 ( -3.877 -7.836 -19.126) 21.030======================= Grid point 776 (157/195) =======================q-point: ( 0.50 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.026 ( 3.210 4.718 10.844) 12.254 4.554 ( 2.008 11.135 14.439) 18.344 6.201 ( -10.413 5.316 1.902) 11.845 19.347 ( -0.545 -14.263 36.535) 39.224 21.077 ( 22.203 24.661 31.650) 45.857 25.876 ( -8.365 -10.522 -21.851) 25.655======================= Grid point 777 (158/195) =======================q-point: ( 0.56 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.139 ( 4.574 3.634 8.006) 9.910 4.781 ( 5.355 5.661 14.747) 16.679 6.369 ( -12.804 3.943 -5.866) 14.625 19.564 ( 7.589 -9.919 30.083) 32.573 21.429 ( 27.416 17.425 36.483) 48.849 25.612 ( -13.362 -8.822 -24.612) 29.362======================= Grid point 778 (159/195) =======================q-point: ( 0.61 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.191 ( 5.962 2.111 5.553) 8.417 4.904 ( 8.380 -0.318 14.729) 16.949 6.447 ( -12.125 2.090 -11.956) 17.156 19.609 ( 19.915 -4.674 19.178) 28.040 21.692 ( 28.106 2.886 42.884) 51.355 25.432 ( -18.282 -1.808 -26.232) 32.025======================= Grid point 779 (160/195) =======================q-point: (-0.33 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.179 ( 7.609 0.290 3.510) 8.384 4.921 ( 10.680 -6.213 13.543) 18.332 6.421 ( -8.580 -0.187 -15.031) 17.308 19.444 ( 30.455 -0.063 8.638) 31.657 21.808 ( 28.130 -14.133 42.873) 53.189 25.407 ( -21.953 8.079 -23.843) 33.402======================= Grid point 780 (161/195) =======================q-point: (-0.28 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.101 ( 9.656 -1.682 1.858) 9.976 4.823 ( 12.295 -11.606 10.327) 19.812 6.300 ( -2.833 -2.675 -13.830) 14.368 19.130 ( 35.857 3.585 1.828) 36.082 21.680 ( 29.139 -26.177 32.483) 50.887 25.575 ( -23.153 14.769 -16.241) 31.905======================= Grid point 781 (162/195) =======================q-point: (-0.22 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.957 ( 12.050 -3.679 0.634) 12.615 4.602 ( 13.570 -15.711 5.106) 21.379 6.113 ( 4.240 -5.480 -8.156) 10.702 18.767 ( 36.930 7.306 -0.831) 37.655 21.280 ( 30.735 -30.462 16.291) 46.238 25.885 ( -22.084 15.096 -7.143) 27.688======================= Grid point 782 (163/195) =======================q-point: (-0.17 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.751 ( 14.501 -5.586 -0.000) 15.540 4.266 ( 15.240 -17.451 0.000) 23.169 5.888 ( 11.568 -8.921 -0.000) 14.608 18.442 ( 35.874 11.595 -0.000) 37.701 20.650 ( 32.571 -29.421 -0.000) 43.891 26.247 ( -19.952 10.932 0.000) 22.751======================= Grid point 793 (164/195) =======================q-point: ( 0.44 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.966 ( 0.000 5.071 13.185) 14.126 4.203 ( 0.000 14.846 12.094) 19.148 6.001 ( 0.000 2.658 9.671) 10.029 19.698 ( 0.000 -16.748 35.571) 39.317 20.745 ( 0.000 22.277 26.998) 35.002 26.016 ( -0.000 -7.336 -16.226) 17.808======================= Grid point 794 (165/195) =======================q-point: ( 0.50 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.141 ( 4.200 5.202 10.815) 12.715 4.540 ( -4.061 14.236 11.157) 18.538 6.115 ( -3.293 0.824 2.995) 4.528 19.937 ( 0.869 -13.467 34.902) 37.420 21.287 ( 6.811 25.382 25.702) 36.759 25.709 ( -2.286 -12.395 -18.710) 22.560======================= Grid point 795 (166/195) =======================q-point: ( 0.56 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2920Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.248 ( 6.392 5.029 8.021) 11.423 4.867 ( -3.221 10.197 12.317) 16.311 6.167 ( -6.349 -0.148 -4.292) 7.665 20.130 ( 9.349 -9.414 28.991) 31.883 21.803 ( 8.557 22.980 30.480) 39.119 25.351 ( -5.371 -14.372 -22.780) 27.465======================= Grid point 796 (167/195) =======================q-point: ( 0.61 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.298 ( 7.670 4.234 5.404) 10.293 5.124 ( 0.593 3.491 14.741) 15.160 6.162 ( -8.729 0.188 -11.429) 14.382 20.142 ( 21.985 -5.314 18.692) 29.343 22.328 ( 9.017 12.215 39.902) 42.693 24.989 ( -10.217 -9.982 -28.858) 32.199======================= Grid point 797 (168/195) =======================q-point: (-0.33 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2920Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.294 ( 8.653 2.892 3.129) 9.645 5.259 ( 5.628 -5.300 15.426) 17.255 6.122 ( -9.665 1.987 -15.156) 18.085 19.936 ( 32.142 -2.515 8.980) 33.468 22.720 ( 15.770 -9.219 43.264) 46.962 24.753 ( -18.821 5.344 -31.541) 37.116======================= Grid point 798 (169/195) =======================q-point: (-0.28 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.236 ( 9.664 1.073 1.296) 9.810 5.211 ( 9.247 -12.994 9.168) 18.396 6.099 ( -7.229 2.739 -10.049) 12.679 19.572 ( 37.354 -0.396 2.598) 37.446 22.652 ( 24.314 -29.463 23.941) 45.082 24.891 ( -25.330 20.743 -16.248) 36.550======================= Grid point 799 (170/195) =======================q-point: (-0.22 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.124 ( 10.833 -1.158 -0.000) 10.895 4.968 ( 11.188 -16.054 0.000) 19.568 6.111 ( -1.736 -0.406 0.000) 1.783 19.150 ( 38.368 2.621 -0.000) 38.458 22.100 ( 27.955 -33.194 0.000) 43.397 25.353 ( -24.478 20.740 0.000) 32.083======================= Grid point 812 (171/195) =======================q-point: ( 0.50 0.39 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.232 ( 0.000 5.720 9.494) 11.084 4.439 ( 0.000 14.479 8.060) 16.571 6.149 ( 0.000 -2.112 3.484) 4.074 20.460 ( 0.000 -9.463 28.813) 30.327 21.286 ( 0.000 22.909 19.026) 29.779 25.661 ( -0.000 -12.980 -13.798) 18.944======================= Grid point 813 (172/195) =======================q-point: ( 0.56 0.39 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.352 ( 7.152 6.334 7.085) 11.894 4.759 ( -8.807 14.194 7.526) 18.321 6.129 ( -0.685 -4.469 -1.141) 4.663 20.647 ( 8.853 -5.827 24.667) 26.848 21.811 ( -5.132 25.844 18.853) 32.399 25.300 ( 0.946 -18.498 -15.621) 24.230======================= Grid point 814 (173/195) =======================q-point: ( 0.61 0.39 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.394 ( 9.173 6.115 4.334) 11.846 5.123 ( -10.336 11.553 9.112) 17.981 6.033 ( -0.808 -6.154 -6.236) 8.798 20.652 ( 21.981 -2.821 15.150) 26.844 22.469 ( -13.035 24.458 24.743) 37.152 24.840 ( 2.590 -21.585 -19.623) 29.286======================= Grid point 815 (174/195) =======================q-point: (-0.33 0.39 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.385 ( 9.700 5.051 1.917) 11.103 5.465 ( -7.086 5.378 13.725) 16.356 5.863 ( -1.876 -5.136 -13.018) 14.120 20.430 ( 31.537 -1.916 6.078) 32.174 23.229 ( -14.001 16.793 34.059) 40.473 24.282 ( 2.460 -18.337 -29.401) 34.738======================= Grid point 817 (175/195) =======================q-point: (-0.28 0.39 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.331 ( 9.730 3.346 -0.000) 10.290 5.532 ( 7.373 -13.532 0.000) 15.410 5.850 ( -11.693 8.344 0.000) 14.365 20.040 ( 36.352 -1.813 -0.000) 36.397 23.458 ( 20.858 -33.086 0.000) 39.112 24.159 ( -28.476 27.677 0.000) 39.710======================= Grid point 832 (176/195) =======================q-point: ( 0.56 0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.405 ( 0.000 6.933 5.154) 8.639 4.580 ( -0.000 14.296 4.029) 14.853 6.189 ( -0.000 -5.716 0.459) 5.735 21.002 ( 0.000 -1.720 16.719) 16.808 21.625 ( -0.000 23.548 9.790) 25.502 25.394 ( -0.000 -18.575 -8.496) 20.426======================= Grid point 833 (177/195) =======================q-point: ( 0.61 0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.465 ( 9.372 7.509 2.494) 12.265 4.883 ( -12.783 14.766 2.843) 19.736 6.094 ( 1.476 -8.259 -1.151) 8.468 21.045 ( 17.663 0.581 8.770) 19.729 22.135 ( -18.457 27.043 7.781) 33.653 25.024 ( 4.926 -24.332 -6.760) 25.730======================= Grid point 834 (178/195) =======================q-point: (-0.33 -0.56 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.445 ( 10.304 6.673 -0.000) 12.276 5.244 ( -15.537 14.151 0.000) 21.016 5.942 ( 3.664 -10.477 0.000) 11.100 20.829 ( 27.469 -0.004 -0.000) 27.469 22.805 ( -27.559 29.402 -0.000) 40.299 24.568 ( 11.193 -28.824 0.000) 30.921======================= Grid point 853 (179/195) =======================q-point: (-0.39 -0.50 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 819Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.466 ( 0.000 7.578 0.000) 7.578 4.627 ( 0.000 14.240 0.000) 14.240 6.191 ( -0.000 -7.142 0.000) 7.142 21.204 ( 0.000 1.820 0.000) 1.820 21.739 ( 0.000 23.811 0.000) 23.811 25.290 ( -0.000 -21.181 0.000) 21.181======================= Grid point 1133 (180/195) =======================q-point: ( 0.50 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.070 ( 0.000 3.484 12.804) 13.270 4.580 ( 0.000 16.837 11.605) 20.449 6.068 ( 0.000 2.775 3.980) 4.852 19.338 ( 0.000 -12.753 39.619) 41.621 21.358 ( 0.000 29.620 27.496) 40.415 25.765 ( -0.000 -14.282 -20.983) 25.383======================= Grid point 1134 (181/195) =======================q-point: ( 0.56 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.228 ( 2.338 2.021 11.079) 11.501 4.882 ( 2.735 14.721 10.459) 18.264 6.128 ( -6.310 0.002 -2.657) 6.846 19.671 ( 2.030 -8.451 39.065) 40.020 21.943 ( 13.263 30.093 25.702) 41.738 25.351 ( -7.064 -17.961 -23.332) 30.280======================= Grid point 1135 (182/195) =======================q-point: ( 0.61 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.322 ( 4.664 0.932 9.044) 10.218 5.088 ( 7.060 8.716 10.624) 15.449 6.158 ( -11.394 -0.889 -8.941) 14.510 19.961 ( 9.894 -4.483 33.462) 35.181 22.338 ( 24.681 21.413 27.394) 42.639 25.004 ( -16.871 -14.331 -25.692) 33.913======================= Grid point 1136 (183/195) =======================q-point: (-0.33 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1467Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.353 ( 6.896 0.000 6.896) 9.753 5.161 ( 10.086 0.000 10.086) 14.264 6.167 ( -12.565 0.000 -12.565) 17.770 20.078 ( 22.215 0.000 22.215) 31.416 22.483 ( 29.600 0.000 29.600) 41.860 24.860 ( -24.742 0.000 -24.742) 34.990======================= Grid point 1153 (184/195) =======================q-point: ( 0.56 0.39 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.346 ( 0.000 3.484 10.627) 11.183 4.807 ( -0.000 16.482 7.794) 18.232 6.090 ( -0.000 -2.995 -1.570) 3.382 20.238 ( 0.000 -8.833 36.143) 37.207 21.915 ( -0.000 30.273 19.766) 36.155 25.283 ( -0.000 -19.258 -19.791) 27.615======================= Grid point 1154 (185/195) =======================q-point: ( 0.61 0.39 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.466 ( 5.164 2.890 8.896) 10.684 5.093 ( -2.146 13.980 7.574) 16.044 6.012 ( -3.460 -5.470 -6.553) 9.210 20.518 ( 8.829 -4.857 31.669) 33.233 22.472 ( 3.191 29.830 19.418) 35.736 24.812 ( -4.245 -22.687 -22.153) 31.992======================= Grid point 1155 (186/195) =======================q-point: ( 0.67 0.39 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.505 ( 8.561 2.747 6.057) 10.841 5.333 ( 0.540 5.461 10.592) 11.929 5.905 ( -7.573 -3.758 -12.051) 14.721 20.608 ( 23.060 -0.951 20.222) 30.685 22.977 ( 6.179 15.507 27.546) 32.209 24.377 ( -12.216 -14.539 -27.735) 33.614======================= Grid point 1156 (187/195) =======================q-point: (-0.28 0.39 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.475 ( 10.384 2.079 2.934) 10.989 5.387 ( 5.938 -10.265 8.153) 14.391 5.881 ( -10.705 5.117 -9.881) 15.440 20.434 ( 34.512 2.091 7.768) 35.437 23.133 ( 16.675 -23.415 22.170) 36.302 24.298 ( -24.749 18.300 -19.985) 36.699======================= Grid point 1157 (188/195) =======================q-point: (-0.22 0.39 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.381 ( 11.094 0.503 -0.000) 11.106 5.188 ( 7.555 -15.770 0.000) 17.486 6.001 ( -7.127 4.862 0.000) 8.627 20.075 ( 39.318 4.618 -0.000) 39.588 22.670 ( 20.420 -33.705 0.000) 39.408 24.770 ( -24.945 24.353 0.000) 34.862======================= Grid point 1172 (189/195) =======================q-point: ( 0.61 0.44 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.554 ( 0.000 5.183 6.737) 8.500 4.944 ( -0.000 16.297 3.911) 16.759 6.027 ( -0.000 -8.082 -3.037) 8.634 20.955 ( 0.000 -2.280 23.409) 23.520 22.269 ( -0.000 30.925 10.308) 32.598 24.876 ( -0.000 -25.371 -13.883) 28.921======================= Grid point 1173 (190/195) =======================q-point: ( 0.67 0.44 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.620 ( 8.487 5.106 3.673) 10.564 5.229 ( -9.286 14.499 3.614) 17.593 5.869 ( 0.756 -10.829 -4.263) 11.662 21.059 ( 18.196 0.526 12.726) 22.211 22.826 ( -14.121 31.316 9.423) 35.621 24.385 ( 3.339 -29.707 -11.769) 32.128======================= Grid point 1174 (191/195) =======================q-point: (-0.28 0.44 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.580 ( 10.825 4.263 -0.000) 11.634 5.553 ( -12.615 12.189 0.000) 17.542 5.662 ( 3.718 -13.424 0.000) 13.930 20.851 ( 30.599 1.685 -0.000) 30.645 23.515 ( -24.942 30.944 -0.000) 39.745 23.835 ( 11.056 -33.363 0.000) 35.147======================= Grid point 1191 (192/195) =======================q-point: (-0.33 -0.50 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 819Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.637 ( 0.000 6.447 0.000) 6.447 4.989 ( 0.000 16.239 0.000) 16.239 5.985 ( -0.000 -10.458 0.000) 10.458 21.245 ( 0.000 1.557 0.000) 1.557 22.390 ( 0.000 31.192 0.000) 31.192 24.700 ( -0.000 -28.862 0.000) 28.862======================= Grid point 1508 (193/195) =======================q-point: ( 0.67 0.44 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.625 ( 0.000 0.616 9.023) 9.044 5.321 ( -0.000 15.616 3.802) 16.073 5.814 ( -0.000 -10.137 -7.828) 12.808 20.900 ( 0.000 -2.350 28.785) 28.881 23.038 ( -0.000 34.197 10.760) 35.850 24.228 ( -0.000 -29.602 -19.824) 35.627======================= Grid point 1509 (194/195) =======================q-point: (-0.28 0.44 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 1467Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.682 ( 5.891 0.000 5.891) 8.331 5.497 ( 3.823 0.000 3.823) 5.406 5.646 ( -8.108 -0.000 -8.108) 11.466 21.066 ( 16.222 0.000 16.222) 22.941 23.443 ( 10.631 0.000 10.631) 15.035 23.788 ( -17.195 -0.000 -17.195) 24.317======================= Grid point 1528 (195/195) =======================q-point: (-0.28 -0.50 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.15e-04 0.00e+00 Number of triplets: 819Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.745 ( 0.000 2.495 0.000) 2.495 5.365 ( 0.000 15.568 0.000) 15.568 5.705 ( -0.000 -13.391 0.000) 13.391 21.271 ( 0.000 0.604 0.000) 0.604 23.164 ( 0.000 34.397 0.000) 34.397 23.965 ( -0.000 -33.473 0.000) 33.473=================== 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 3/34992 10.0 8258.695 8258.695 8258.695 -0.000 -0.000 0.000 3/34992 20.0 1595.852 1595.852 1595.852 -0.000 -0.000 0.000 3/34992 30.0 472.330 472.330 472.330 -0.000 0.000 0.000 3/34992 40.0 238.966 238.966 238.966 -0.000 0.000 0.000 3/34992 50.0 167.995 167.995 167.995 -0.000 0.000 0.000 3/34992 60.0 137.393 137.393 137.393 -0.000 0.000 0.000 3/34992 70.0 119.904 119.904 119.904 -0.000 0.000 0.000 3/34992 80.0 107.692 107.692 107.692 -0.000 -0.000 0.000 3/34992 90.0 98.000 98.000 98.000 -0.000 -0.000 0.000 3/34992 100.0 89.676 89.676 89.676 -0.000 -0.000 0.000 3/34992 110.0 82.187 82.187 82.187 -0.000 -0.000 0.000 3/34992 120.0 75.293 75.293 75.293 -0.000 -0.000 0.000 3/34992 130.0 68.905 68.905 68.905 -0.000 -0.000 0.000 3/34992 140.0 63.007 63.007 63.007 -0.000 -0.000 0.000 3/34992 150.0 57.607 57.607 57.607 -0.000 -0.000 0.000 3/34992 160.0 52.711 52.711 52.711 -0.000 -0.000 0.000 3/34992 170.0 48.309 48.309 48.309 -0.000 -0.000 0.000 3/34992 180.0 44.376 44.376 44.376 -0.000 -0.000 0.000 3/34992 190.0 40.877 40.877 40.877 -0.000 -0.000 0.000 3/34992 200.0 37.771 37.771 37.771 -0.000 -0.000 0.000 3/34992 210.0 35.015 35.015 35.015 -0.000 -0.000 0.000 3/34992 220.0 32.569 32.569 32.569 -0.000 -0.000 0.000 3/34992 230.0 30.394 30.394 30.394 -0.000 -0.000 0.000 3/34992 240.0 28.455 28.455 28.455 -0.000 -0.000 0.000 3/34992 250.0 26.723 26.723 26.723 -0.000 -0.000 0.000 3/34992 260.0 25.170 25.170 25.170 -0.000 -0.000 0.000 3/34992 270.0 23.774 23.774 23.774 -0.000 -0.000 0.000 3/34992 280.0 22.515 22.515 22.515 -0.000 -0.000 0.000 3/34992 290.0 21.375 21.375 21.375 -0.000 -0.000 0.000 3/34992 300.0 20.339 20.339 20.339 -0.000 -0.000 0.000 3/34992 310.0 19.396 19.396 19.396 -0.000 -0.000 0.000 3/34992 320.0 18.534 18.534 18.534 -0.000 -0.000 0.000 3/34992 330.0 17.743 17.743 17.743 -0.000 -0.000 0.000 3/34992 340.0 17.017 17.017 17.017 -0.000 -0.000 0.000 3/34992 350.0 16.347 16.347 16.347 -0.000 -0.000 0.000 3/34992 360.0 15.727 15.727 15.727 -0.000 -0.000 0.000 3/34992 370.0 15.153 15.153 15.153 -0.000 -0.000 0.000 3/34992 380.0 14.620 14.620 14.620 -0.000 -0.000 0.000 3/34992 390.0 14.123 14.123 14.123 -0.000 -0.000 0.000 3/34992 400.0 13.660 13.660 13.660 -0.000 -0.000 0.000 3/34992 410.0 13.226 13.226 13.226 -0.000 -0.000 0.000 3/34992 420.0 12.820 12.820 12.820 -0.000 -0.000 0.000 3/34992 430.0 12.438 12.438 12.438 -0.000 -0.000 0.000 3/34992 440.0 12.079 12.079 12.079 -0.000 -0.000 0.000 3/34992 450.0 11.741 11.741 11.741 -0.000 -0.000 0.000 3/34992 460.0 11.421 11.421 11.421 -0.000 -0.000 0.000 3/34992 470.0 11.119 11.119 11.119 -0.000 -0.000 0.000 3/34992 480.0 10.833 10.833 10.833 -0.000 -0.000 0.000 3/34992 490.0 10.562 10.562 10.562 -0.000 -0.000 0.000 3/34992 500.0 10.305 10.305 10.305 -0.000 -0.000 0.000 3/34992 510.0 10.060 10.060 10.060 -0.000 -0.000 0.000 3/34992 520.0 9.827 9.827 9.827 -0.000 -0.000 0.000 3/34992 530.0 9.605 9.605 9.605 -0.000 -0.000 0.000 3/34992 540.0 9.393 9.393 9.393 -0.000 -0.000 0.000 3/34992 550.0 9.191 9.191 9.191 -0.000 -0.000 0.000 3/34992 560.0 8.997 8.997 8.997 -0.000 -0.000 0.000 3/34992 570.0 8.812 8.812 8.812 -0.000 -0.000 0.000 3/34992 580.0 8.634 8.634 8.634 -0.000 -0.000 0.000 3/34992 590.0 8.464 8.464 8.464 -0.000 -0.000 0.000 3/34992 600.0 8.300 8.300 8.300 -0.000 -0.000 0.000 3/34992 610.0 8.143 8.143 8.143 -0.000 -0.000 0.000 3/34992 620.0 7.992 7.992 7.992 -0.000 -0.000 0.000 3/34992 630.0 7.847 7.847 7.847 -0.000 -0.000 0.000 3/34992 640.0 7.707 7.707 7.707 -0.000 -0.000 0.000 3/34992 650.0 7.572 7.572 7.572 -0.000 -0.000 0.000 3/34992 660.0 7.442 7.442 7.442 -0.000 -0.000 0.000 3/34992 670.0 7.317 7.317 7.317 -0.000 -0.000 0.000 3/34992 680.0 7.195 7.195 7.195 -0.000 -0.000 0.000 3/34992 690.0 7.078 7.078 7.078 -0.000 -0.000 0.000 3/34992 700.0 6.965 6.965 6.965 -0.000 -0.000 0.000 3/34992 710.0 6.856 6.856 6.856 -0.000 -0.000 0.000 3/34992 720.0 6.749 6.749 6.749 -0.000 -0.000 0.000 3/34992 730.0 6.647 6.647 6.647 -0.000 -0.000 0.000 3/34992 740.0 6.547 6.547 6.547 -0.000 -0.000 0.000 3/34992 750.0 6.451 6.451 6.451 -0.000 -0.000 0.000 3/34992 760.0 6.357 6.357 6.357 -0.000 -0.000 0.000 3/34992 770.0 6.266 6.266 6.266 -0.000 -0.000 0.000 3/34992 780.0 6.178 6.178 6.178 -0.000 -0.000 0.000 3/34992 790.0 6.092 6.092 6.092 -0.000 -0.000 0.000 3/34992 800.0 6.009 6.009 6.009 -0.000 -0.000 0.000 3/34992 810.0 5.928 5.928 5.928 -0.000 -0.000 0.000 3/34992 820.0 5.850 5.850 5.850 -0.000 -0.000 0.000 3/34992 830.0 5.773 5.773 5.773 -0.000 -0.000 0.000 3/34992 840.0 5.698 5.698 5.698 -0.000 -0.000 0.000 3/34992 850.0 5.626 5.626 5.626 -0.000 -0.000 0.000 3/34992 860.0 5.555 5.555 5.555 -0.000 -0.000 0.000 3/34992 870.0 5.486 5.486 5.486 -0.000 -0.000 0.000 3/34992 880.0 5.419 5.419 5.419 -0.000 -0.000 0.000 3/34992 890.0 5.353 5.353 5.353 -0.000 -0.000 0.000 3/34992 900.0 5.290 5.290 5.290 -0.000 -0.000 0.000 3/34992 910.0 5.227 5.227 5.227 -0.000 -0.000 0.000 3/34992 920.0 5.166 5.166 5.166 -0.000 -0.000 0.000 3/34992 930.0 5.107 5.107 5.107 -0.000 -0.000 0.000 3/34992 940.0 5.049 5.049 5.049 -0.000 -0.000 0.000 3/34992 950.0 4.992 4.992 4.992 -0.000 -0.000 0.000 3/34992 960.0 4.937 4.937 4.937 -0.000 -0.000 0.000 3/34992 970.0 4.882 4.882 4.882 -0.000 -0.000 0.000 3/34992 980.0 4.830 4.830 4.830 -0.000 -0.000 0.000 3/34992 990.0 4.778 4.778 4.778 -0.000 -0.000 0.000 3/34992 1000.0 4.727 4.727 4.727 -0.000 -0.000 0.000 3/34992Thermal conductivity related properties were written into "kappa-m181818.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:42:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|