# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/5f9d7396-af86-41b5-9302-f4289ba385f4/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 SnF4 / I4/mmm (139) / materials id 2706](https://mdr.nims.go.jp/datasets/8282f9fa-3572-4a93-a6cd-0b30ae331274) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 19:13:03]-------------------------Compiled with OpenMP support (max 32 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I4/mmm (139)Number of symmetry operations in supercell: 256------------------------------ primitive cell ------------------------------Lattice vectors: a -2.052830580000000 2.052830580000000 4.011018725000000 b 2.052830580000000 -2.052830580000000 4.011018725000000 c 2.052830580000000 2.052830580000000 -4.011018725000000Atomic positions (fractional): *1 F 0.23648007850884 0.23648007850884 0.00000000000000 18.998 *2 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 3 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 4 F 0.76351992149116 0.76351992149116 0.00000000000000 18.998 *5 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710-------------------------------- unit cell ---------------------------------Lattice vectors: a 4.105661160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.105661160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.022037449999999Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.23648007850884 18.998 > 1 *2 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 2 3 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.50000000000000 0.26351992149116 18.998 > 4 5 F 0.50000000000000 0.50000000000000 0.73648007850884 18.998 > 1 6 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 2 7 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 3 8 F 0.00000000000000 0.00000000000000 0.76351992149116 18.998 > 4 *9 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 5 10 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 5-------------------------------- super cell --------------------------------Lattice vectors: a 8.211322320000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.211322320000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.044074899999998Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.11824003925442 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.11824003925442 18.998 > 1 3 F 0.00000000000000 0.50000000000000 0.11824003925442 18.998 > 1 4 F 0.50000000000000 0.50000000000000 0.11824003925442 18.998 > 1 5 F 0.00000000000000 0.00000000000000 0.61824003925442 18.998 > 1 6 F 0.50000000000000 0.00000000000000 0.61824003925442 18.998 > 1 7 F 0.00000000000000 0.50000000000000 0.61824003925442 18.998 > 1 8 F 0.50000000000000 0.50000000000000 0.61824003925442 18.998 > 1 *9 F 0.25000000000000 0.00000000000000 0.00000000000000 18.998 > 2 10 F 0.75000000000000 0.00000000000000 0.00000000000000 18.998 > 2 11 F 0.25000000000000 0.50000000000000 0.00000000000000 18.998 > 2 12 F 0.75000000000000 0.50000000000000 0.00000000000000 18.998 > 2 13 F 0.25000000000000 0.00000000000000 0.50000000000000 18.998 > 2 14 F 0.75000000000000 0.00000000000000 0.50000000000000 18.998 > 2 15 F 0.25000000000000 0.50000000000000 0.50000000000000 18.998 > 2 16 F 0.75000000000000 0.50000000000000 0.50000000000000 18.998 > 2 17 F 0.00000000000000 0.25000000000000 0.00000000000000 18.998 > 3 18 F 0.50000000000000 0.25000000000000 0.00000000000000 18.998 > 3 19 F 0.00000000000000 0.75000000000000 0.00000000000000 18.998 > 3 20 F 0.50000000000000 0.75000000000000 0.00000000000000 18.998 > 3 21 F 0.00000000000000 0.25000000000000 0.50000000000000 18.998 > 3 22 F 0.50000000000000 0.25000000000000 0.50000000000000 18.998 > 3 23 F 0.00000000000000 0.75000000000000 0.50000000000000 18.998 > 3 24 F 0.50000000000000 0.75000000000000 0.50000000000000 18.998 > 3 25 F 0.25000000000000 0.25000000000000 0.13175996074558 18.998 > 4 26 F 0.75000000000000 0.25000000000000 0.13175996074558 18.998 > 4 27 F 0.25000000000000 0.75000000000000 0.13175996074558 18.998 > 4 28 F 0.75000000000000 0.75000000000000 0.13175996074558 18.998 > 4 29 F 0.25000000000000 0.25000000000000 0.63175996074558 18.998 > 4 30 F 0.75000000000000 0.25000000000000 0.63175996074558 18.998 > 4 31 F 0.25000000000000 0.75000000000000 0.63175996074558 18.998 > 4 32 F 0.75000000000000 0.75000000000000 0.63175996074558 18.998 > 4 33 F 0.25000000000000 0.25000000000000 0.36824003925442 18.998 > 1 34 F 0.75000000000000 0.25000000000000 0.36824003925442 18.998 > 1 35 F 0.25000000000000 0.75000000000000 0.36824003925442 18.998 > 1 36 F 0.75000000000000 0.75000000000000 0.36824003925442 18.998 > 1 37 F 0.25000000000000 0.25000000000000 0.86824003925442 18.998 > 1 38 F 0.75000000000000 0.25000000000000 0.86824003925442 18.998 > 1 39 F 0.25000000000000 0.75000000000000 0.86824003925442 18.998 > 1 40 F 0.75000000000000 0.75000000000000 0.86824003925442 18.998 > 1 41 F 0.00000000000000 0.25000000000000 0.25000000000000 18.998 > 2 42 F 0.50000000000000 0.25000000000000 0.25000000000000 18.998 > 2 43 F 0.00000000000000 0.75000000000000 0.25000000000000 18.998 > 2 44 F 0.50000000000000 0.75000000000000 0.25000000000000 18.998 > 2 45 F 0.00000000000000 0.25000000000000 0.75000000000000 18.998 > 2 46 F 0.50000000000000 0.25000000000000 0.75000000000000 18.998 > 2 47 F 0.00000000000000 0.75000000000000 0.75000000000000 18.998 > 2 48 F 0.50000000000000 0.75000000000000 0.75000000000000 18.998 > 2 49 F 0.25000000000000 0.00000000000000 0.25000000000000 18.998 > 3 50 F 0.75000000000000 0.00000000000000 0.25000000000000 18.998 > 3 51 F 0.25000000000000 0.50000000000000 0.25000000000000 18.998 > 3 52 F 0.75000000000000 0.50000000000000 0.25000000000000 18.998 > 3 53 F 0.25000000000000 0.00000000000000 0.75000000000000 18.998 > 3 54 F 0.75000000000000 0.00000000000000 0.75000000000000 18.998 > 3 55 F 0.25000000000000 0.50000000000000 0.75000000000000 18.998 > 3 56 F 0.75000000000000 0.50000000000000 0.75000000000000 18.998 > 3 57 F 0.00000000000000 0.00000000000000 0.38175996074558 18.998 > 4 58 F 0.50000000000000 0.00000000000000 0.38175996074558 18.998 > 4 59 F 0.00000000000000 0.50000000000000 0.38175996074558 18.998 > 4 60 F 0.50000000000000 0.50000000000000 0.38175996074558 18.998 > 4 61 F 0.00000000000000 0.00000000000000 0.88175996074558 18.998 > 4 62 F 0.50000000000000 0.00000000000000 0.88175996074558 18.998 > 4 63 F 0.00000000000000 0.50000000000000 0.88175996074558 18.998 > 4 64 F 0.50000000000000 0.50000000000000 0.88175996074558 18.998 > 4 *65 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 5 66 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 5 67 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 5 68 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 5 69 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 5 70 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 5 71 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 5 72 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 5 73 Sn 0.25000000000000 0.25000000000000 0.25000000000000 118.710 > 5 74 Sn 0.75000000000000 0.25000000000000 0.25000000000000 118.710 > 5 75 Sn 0.25000000000000 0.75000000000000 0.25000000000000 118.710 > 5 76 Sn 0.75000000000000 0.75000000000000 0.25000000000000 118.710 > 5 77 Sn 0.25000000000000 0.25000000000000 0.75000000000000 118.710 > 5 78 Sn 0.75000000000000 0.25000000000000 0.75000000000000 118.710 > 5 79 Sn 0.25000000000000 0.75000000000000 0.75000000000000 118.710 > 5 80 Sn 0.75000000000000 0.75000000000000 0.75000000000000 118.710 > 5----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.4652171 0.0000000 0.0000000 0.0000000 2.4652171 0.0000000 0.0000000 0.0000000 2.4538701-------------------------- Born effective charges -------------------------- 1 F -0.7071075 0.0000000 0.0000000 0.0000000 -0.7071075 0.0000000 0.0000000 0.0000000 -1.0315889 2 F -2.2872232 0.0000000 0.0000000 0.0000000 -0.6237122 0.0000000 0.0000000 0.0000000 -0.6251092 3 F -0.6237122 0.0000000 0.0000000 0.0000000 -2.2872232 0.0000000 0.0000000 0.0000000 -0.6251092 4 F -0.7071075 0.0000000 0.0000000 0.0000000 -0.7071075 0.0000000 0.0000000 0.0000000 -1.0315889 5 Sn 4.3251503 0.0000000 0.0000000 0.0000000 4.3251503 0.0000000 0.0000000 0.0000000 3.3133962----------------------------------------------------------------------------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: 240/240Permutation basis: 2562/2562Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 190Number of blocks in projector: 200Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 5--- Eigsh_solver_block: 1 / 5 ---Block_size: 90Use standard eigh solver.--- Eigsh_solver_block: 2 / 5 ---Block_size: 58Use standard eigh solver.--- Eigsh_solver_block: 3 / 5 ---Block_size: 31Use standard eigh solver.--- Eigsh_solver_block: 4 / 5 ---Block_size: 6Use standard eigh solver.--- Eigsh_solver_block: 5 / 5 ---Block_size: 5Use standard eigh solver.Tree of FC basis block matrices:- (190, 183), data: False|-- (5, 5), data: True|-- (6, 6), data: True|-- (31, 31), data: True|-- (58, 55), data: True|-- (90, 86), data: True-----Solver_atoms: 1 -- 80 / 80Time (Solver_compr_matrix_reshape): 0.003Solver_block: 80 / 80 - Time: 0.061Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.065--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240Permutation basis: 2562/2562Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 190Number of blocks in projector: 200Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 5--- Eigsh_solver_block: 1 / 5 ---Block_size: 90Use standard eigh solver.--- Eigsh_solver_block: 2 / 5 ---Block_size: 58Use standard eigh solver.--- Eigsh_solver_block: 3 / 5 ---Block_size: 31Use standard eigh solver.--- Eigsh_solver_block: 4 / 5 ---Block_size: 6Use standard eigh solver.--- Eigsh_solver_block: 5 / 5 ---Block_size: 5Use standard eigh solver.Tree of FC basis block matrices:- (190, 183), data: False|-- (5, 5), data: True|-- (6, 6), data: True|-- (31, 31), data: True|-- (58, 55), data: True|-- (90, 86), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 19:13:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 19:13:08]-------------------------Compiled with OpenMP support (max 32 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I4/mmm (139)------------------------------ primitive cell ------------------------------Lattice vectors: a -2.052830580000000 2.052830580000000 4.011018725000000 b 2.052830580000000 -2.052830580000000 4.011018725000000 c 2.052830580000000 2.052830580000000 -4.011018725000000Atomic positions (fractional): 1 F 0.23648007850884 0.23648007850884 0.00000000000000 18.998 2 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 3 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 4 F 0.76351992149116 0.76351992149116 0.00000000000000 18.998 5 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710-------------------------------- supercell ---------------------------------Lattice vectors: a 8.211322320000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.211322320000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.044074899999998Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.11824003925442 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.11824003925442 18.998 > 1 3 F 0.00000000000000 0.50000000000000 0.11824003925442 18.998 > 1 4 F 0.50000000000000 0.50000000000000 0.11824003925442 18.998 > 1 5 F 0.00000000000000 0.00000000000000 0.61824003925442 18.998 > 1 6 F 0.50000000000000 0.00000000000000 0.61824003925442 18.998 > 1 7 F 0.00000000000000 0.50000000000000 0.61824003925442 18.998 > 1 8 F 0.50000000000000 0.50000000000000 0.61824003925442 18.998 > 1 9 F 0.25000000000000 0.00000000000000 0.00000000000000 18.998 > 9 10 F 0.75000000000000 0.00000000000000 0.00000000000000 18.998 > 9 11 F 0.25000000000000 0.50000000000000 0.00000000000000 18.998 > 9 12 F 0.75000000000000 0.50000000000000 0.00000000000000 18.998 > 9 13 F 0.25000000000000 0.00000000000000 0.50000000000000 18.998 > 9 14 F 0.75000000000000 0.00000000000000 0.50000000000000 18.998 > 9 15 F 0.25000000000000 0.50000000000000 0.50000000000000 18.998 > 9 16 F 0.75000000000000 0.50000000000000 0.50000000000000 18.998 > 9 17 F 0.00000000000000 0.25000000000000 0.00000000000000 18.998 > 17 18 F 0.50000000000000 0.25000000000000 0.00000000000000 18.998 > 17 19 F 0.00000000000000 0.75000000000000 0.00000000000000 18.998 > 17 20 F 0.50000000000000 0.75000000000000 0.00000000000000 18.998 > 17 21 F 0.00000000000000 0.25000000000000 0.50000000000000 18.998 > 17 22 F 0.50000000000000 0.25000000000000 0.50000000000000 18.998 > 17 23 F 0.00000000000000 0.75000000000000 0.50000000000000 18.998 > 17 24 F 0.50000000000000 0.75000000000000 0.50000000000000 18.998 > 17 25 F 0.25000000000000 0.25000000000000 0.13175996074558 18.998 > 25 26 F 0.75000000000000 0.25000000000000 0.13175996074558 18.998 > 25 27 F 0.25000000000000 0.75000000000000 0.13175996074558 18.998 > 25 28 F 0.75000000000000 0.75000000000000 0.13175996074558 18.998 > 25 29 F 0.25000000000000 0.25000000000000 0.63175996074558 18.998 > 25 30 F 0.75000000000000 0.25000000000000 0.63175996074558 18.998 > 25 31 F 0.25000000000000 0.75000000000000 0.63175996074558 18.998 > 25 32 F 0.75000000000000 0.75000000000000 0.63175996074558 18.998 > 25 33 F 0.25000000000000 0.25000000000000 0.36824003925442 18.998 > 1 34 F 0.75000000000000 0.25000000000000 0.36824003925442 18.998 > 1 35 F 0.25000000000000 0.75000000000000 0.36824003925442 18.998 > 1 36 F 0.75000000000000 0.75000000000000 0.36824003925442 18.998 > 1 37 F 0.25000000000000 0.25000000000000 0.86824003925442 18.998 > 1 38 F 0.75000000000000 0.25000000000000 0.86824003925442 18.998 > 1 39 F 0.25000000000000 0.75000000000000 0.86824003925442 18.998 > 1 40 F 0.75000000000000 0.75000000000000 0.86824003925442 18.998 > 1 41 F 0.00000000000000 0.25000000000000 0.25000000000000 18.998 > 9 42 F 0.50000000000000 0.25000000000000 0.25000000000000 18.998 > 9 43 F 0.00000000000000 0.75000000000000 0.25000000000000 18.998 > 9 44 F 0.50000000000000 0.75000000000000 0.25000000000000 18.998 > 9 45 F 0.00000000000000 0.25000000000000 0.75000000000000 18.998 > 9 46 F 0.50000000000000 0.25000000000000 0.75000000000000 18.998 > 9 47 F 0.00000000000000 0.75000000000000 0.75000000000000 18.998 > 9 48 F 0.50000000000000 0.75000000000000 0.75000000000000 18.998 > 9 49 F 0.25000000000000 0.00000000000000 0.25000000000000 18.998 > 17 50 F 0.75000000000000 0.00000000000000 0.25000000000000 18.998 > 17 51 F 0.25000000000000 0.50000000000000 0.25000000000000 18.998 > 17 52 F 0.75000000000000 0.50000000000000 0.25000000000000 18.998 > 17 53 F 0.25000000000000 0.00000000000000 0.75000000000000 18.998 > 17 54 F 0.75000000000000 0.00000000000000 0.75000000000000 18.998 > 17 55 F 0.25000000000000 0.50000000000000 0.75000000000000 18.998 > 17 56 F 0.75000000000000 0.50000000000000 0.75000000000000 18.998 > 17 57 F 0.00000000000000 0.00000000000000 0.38175996074558 18.998 > 25 58 F 0.50000000000000 0.00000000000000 0.38175996074558 18.998 > 25 59 F 0.00000000000000 0.50000000000000 0.38175996074558 18.998 > 25 60 F 0.50000000000000 0.50000000000000 0.38175996074558 18.998 > 25 61 F 0.00000000000000 0.00000000000000 0.88175996074558 18.998 > 25 62 F 0.50000000000000 0.00000000000000 0.88175996074558 18.998 > 25 63 F 0.00000000000000 0.50000000000000 0.88175996074558 18.998 > 25 64 F 0.50000000000000 0.50000000000000 0.88175996074558 18.998 > 25 65 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 65 66 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 65 67 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 65 68 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 65 69 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 65 70 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 65 71 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 65 72 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 65 73 Sn 0.25000000000000 0.25000000000000 0.25000000000000 118.710 > 65 74 Sn 0.75000000000000 0.25000000000000 0.25000000000000 118.710 > 65 75 Sn 0.25000000000000 0.75000000000000 0.25000000000000 118.710 > 65 76 Sn 0.75000000000000 0.75000000000000 0.25000000000000 118.710 > 65 77 Sn 0.25000000000000 0.25000000000000 0.75000000000000 118.710 > 65 78 Sn 0.75000000000000 0.25000000000000 0.75000000000000 118.710 > 65 79 Sn 0.25000000000000 0.75000000000000 0.75000000000000 118.710 > 65 80 Sn 0.75000000000000 0.75000000000000 0.75000000000000 118.710 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.4652171 0.0000000 0.0000000 0.0000000 2.4652171 0.0000000 0.0000000 0.0000000 2.4538701-------------------------- Born effective charges -------------------------- 1 F -0.7071075 0.0000000 0.0000000 0.0000000 -0.7071075 0.0000000 0.0000000 0.0000000 -1.0315889 2 F -2.2872232 0.0000000 0.0000000 0.0000000 -0.6237122 0.0000000 0.0000000 0.0000000 -0.6251092 3 F -0.6237122 0.0000000 0.0000000 0.0000000 -2.2872232 0.0000000 0.0000000 0.0000000 -0.6251092 4 F -0.7071075 0.0000000 0.0000000 0.0000000 -0.7071075 0.0000000 0.0000000 0.0000000 -1.0315889 5 Sn 4.3251503 0.0000000 0.0000000 0.0000000 4.3251503 0.0000000 0.0000000 0.0000000 3.3133962----------------------------------------------------------------------------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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 9, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 65, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000048 (zxx) -0.00000048 (zxx) -0.00000048 (zxx)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 19:13:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 19:13:11]-------------------------Compiled with OpenMP support (max 32 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I4/mmm (139)------------------------------ primitive cell ------------------------------Lattice vectors: a -2.052830580000000 2.052830580000000 4.011018725000000 b 2.052830580000000 -2.052830580000000 4.011018725000000 c 2.052830580000000 2.052830580000000 -4.011018725000000Atomic positions (fractional): 1 F 0.23648007850884 0.23648007850884 0.00000000000000 18.998 2 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 3 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 4 F 0.76351992149116 0.76351992149116 0.00000000000000 18.998 5 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710-------------------------------- supercell ---------------------------------Lattice vectors: a 8.211322320000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.211322320000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.044074899999998Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.11824003925442 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.11824003925442 18.998 > 1 3 F 0.00000000000000 0.50000000000000 0.11824003925442 18.998 > 1 4 F 0.50000000000000 0.50000000000000 0.11824003925442 18.998 > 1 5 F 0.00000000000000 0.00000000000000 0.61824003925442 18.998 > 1 6 F 0.50000000000000 0.00000000000000 0.61824003925442 18.998 > 1 7 F 0.00000000000000 0.50000000000000 0.61824003925442 18.998 > 1 8 F 0.50000000000000 0.50000000000000 0.61824003925442 18.998 > 1 9 F 0.25000000000000 0.00000000000000 0.00000000000000 18.998 > 9 10 F 0.75000000000000 0.00000000000000 0.00000000000000 18.998 > 9 11 F 0.25000000000000 0.50000000000000 0.00000000000000 18.998 > 9 12 F 0.75000000000000 0.50000000000000 0.00000000000000 18.998 > 9 13 F 0.25000000000000 0.00000000000000 0.50000000000000 18.998 > 9 14 F 0.75000000000000 0.00000000000000 0.50000000000000 18.998 > 9 15 F 0.25000000000000 0.50000000000000 0.50000000000000 18.998 > 9 16 F 0.75000000000000 0.50000000000000 0.50000000000000 18.998 > 9 17 F 0.00000000000000 0.25000000000000 0.00000000000000 18.998 > 17 18 F 0.50000000000000 0.25000000000000 0.00000000000000 18.998 > 17 19 F 0.00000000000000 0.75000000000000 0.00000000000000 18.998 > 17 20 F 0.50000000000000 0.75000000000000 0.00000000000000 18.998 > 17 21 F 0.00000000000000 0.25000000000000 0.50000000000000 18.998 > 17 22 F 0.50000000000000 0.25000000000000 0.50000000000000 18.998 > 17 23 F 0.00000000000000 0.75000000000000 0.50000000000000 18.998 > 17 24 F 0.50000000000000 0.75000000000000 0.50000000000000 18.998 > 17 25 F 0.25000000000000 0.25000000000000 0.13175996074558 18.998 > 25 26 F 0.75000000000000 0.25000000000000 0.13175996074558 18.998 > 25 27 F 0.25000000000000 0.75000000000000 0.13175996074558 18.998 > 25 28 F 0.75000000000000 0.75000000000000 0.13175996074558 18.998 > 25 29 F 0.25000000000000 0.25000000000000 0.63175996074558 18.998 > 25 30 F 0.75000000000000 0.25000000000000 0.63175996074558 18.998 > 25 31 F 0.25000000000000 0.75000000000000 0.63175996074558 18.998 > 25 32 F 0.75000000000000 0.75000000000000 0.63175996074558 18.998 > 25 33 F 0.25000000000000 0.25000000000000 0.36824003925442 18.998 > 1 34 F 0.75000000000000 0.25000000000000 0.36824003925442 18.998 > 1 35 F 0.25000000000000 0.75000000000000 0.36824003925442 18.998 > 1 36 F 0.75000000000000 0.75000000000000 0.36824003925442 18.998 > 1 37 F 0.25000000000000 0.25000000000000 0.86824003925442 18.998 > 1 38 F 0.75000000000000 0.25000000000000 0.86824003925442 18.998 > 1 39 F 0.25000000000000 0.75000000000000 0.86824003925442 18.998 > 1 40 F 0.75000000000000 0.75000000000000 0.86824003925442 18.998 > 1 41 F 0.00000000000000 0.25000000000000 0.25000000000000 18.998 > 9 42 F 0.50000000000000 0.25000000000000 0.25000000000000 18.998 > 9 43 F 0.00000000000000 0.75000000000000 0.25000000000000 18.998 > 9 44 F 0.50000000000000 0.75000000000000 0.25000000000000 18.998 > 9 45 F 0.00000000000000 0.25000000000000 0.75000000000000 18.998 > 9 46 F 0.50000000000000 0.25000000000000 0.75000000000000 18.998 > 9 47 F 0.00000000000000 0.75000000000000 0.75000000000000 18.998 > 9 48 F 0.50000000000000 0.75000000000000 0.75000000000000 18.998 > 9 49 F 0.25000000000000 0.00000000000000 0.25000000000000 18.998 > 17 50 F 0.75000000000000 0.00000000000000 0.25000000000000 18.998 > 17 51 F 0.25000000000000 0.50000000000000 0.25000000000000 18.998 > 17 52 F 0.75000000000000 0.50000000000000 0.25000000000000 18.998 > 17 53 F 0.25000000000000 0.00000000000000 0.75000000000000 18.998 > 17 54 F 0.75000000000000 0.00000000000000 0.75000000000000 18.998 > 17 55 F 0.25000000000000 0.50000000000000 0.75000000000000 18.998 > 17 56 F 0.75000000000000 0.50000000000000 0.75000000000000 18.998 > 17 57 F 0.00000000000000 0.00000000000000 0.38175996074558 18.998 > 25 58 F 0.50000000000000 0.00000000000000 0.38175996074558 18.998 > 25 59 F 0.00000000000000 0.50000000000000 0.38175996074558 18.998 > 25 60 F 0.50000000000000 0.50000000000000 0.38175996074558 18.998 > 25 61 F 0.00000000000000 0.00000000000000 0.88175996074558 18.998 > 25 62 F 0.50000000000000 0.00000000000000 0.88175996074558 18.998 > 25 63 F 0.00000000000000 0.50000000000000 0.88175996074558 18.998 > 25 64 F 0.50000000000000 0.50000000000000 0.88175996074558 18.998 > 25 65 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 65 66 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 65 67 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 65 68 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 65 69 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 65 70 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 65 71 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 65 72 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 65 73 Sn 0.25000000000000 0.25000000000000 0.25000000000000 118.710 > 65 74 Sn 0.75000000000000 0.25000000000000 0.25000000000000 118.710 > 65 75 Sn 0.25000000000000 0.75000000000000 0.25000000000000 118.710 > 65 76 Sn 0.75000000000000 0.75000000000000 0.25000000000000 118.710 > 65 77 Sn 0.25000000000000 0.25000000000000 0.75000000000000 118.710 > 65 78 Sn 0.75000000000000 0.25000000000000 0.75000000000000 118.710 > 65 79 Sn 0.25000000000000 0.75000000000000 0.75000000000000 118.710 > 65 80 Sn 0.75000000000000 0.75000000000000 0.75000000000000 118.710 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 2.4652171 0.0000000 0.0000000 0.0000000 2.4652171 0.0000000 0.0000000 0.0000000 2.4538701-------------------------- Born effective charges -------------------------- 1 F -0.7071075 0.0000000 0.0000000 0.0000000 -0.7071075 0.0000000 0.0000000 0.0000000 -1.0315889 2 F -2.2872232 0.0000000 0.0000000 0.0000000 -0.6237122 0.0000000 0.0000000 0.0000000 -0.6251092 3 F -0.6237122 0.0000000 0.0000000 0.0000000 -2.2872232 0.0000000 0.0000000 0.0000000 -0.6251092 4 F -0.7071075 0.0000000 0.0000000 0.0000000 -0.7071075 0.0000000 0.0000000 0.0000000 -1.0315889 5 Sn 4.3251503 0.0000000 0.0000000 0.0000000 4.3251503 0.0000000 0.0000000 0.0000000 3.3133962----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000048 (zxx) -0.00000048 (zxx) -0.00000048 (zxx)Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... Generalized regular grid: [ 6 12 24 ]Grid generation matrix: [ 0 12 12 ] [ 12 0 12 ] [ 6 6 0 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.02, Number of G-points: 297, Lambda: 0.17Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/175) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 175Calculating 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 3.969 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 4.520 ( 0.000 0.000 0.000) 0.000 4.520 ( 0.000 0.000 0.000) 0.000 5.285 ( 0.000 0.000 0.000) 0.000 6.101 ( 0.000 0.000 0.000) 0.000 6.101 ( 0.000 0.000 0.000) 0.000 6.121 ( 0.000 0.000 0.000) 0.000 15.533 ( 0.000 0.000 0.000) 0.000 15.533 ( 0.000 0.000 0.000) 0.000 17.398 ( 0.000 0.000 0.000) 0.000 19.694 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/175) =======================q-point: ( 0.00 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.846 ( 15.662 -0.000 7.224) 17.247 1.008 ( 17.019 -0.000 9.947) 19.713 2.906 ( 61.121 -0.000 0.935) 61.128 4.156 ( 8.041 -0.000 0.536) 8.059 4.257 ( 0.929 0.000 -3.768) 3.881 4.492 ( 0.669 0.000 -3.285) 3.353 4.638 ( -22.713 0.000 -2.022) 22.803 5.810 ( 9.976 0.000 -14.675) 17.745 5.991 ( -5.421 0.000 0.268) 5.428 6.590 ( 13.689 -0.000 -1.220) 13.743 7.427 ( 11.648 0.000 -6.394) 13.287 15.531 ( -0.129 -0.000 0.062) 0.143 16.719 ( -3.133 0.000 -35.772) 35.909 17.988 ( 15.657 0.000 -13.890) 20.930 20.147 ( -14.170 -0.000 22.915) 26.943======================= Grid point 2 (3/175) =======================q-point: ( 0.00 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 482Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.506 ( 9.618 -0.000 5.152) 10.911 1.736 ( 10.755 -0.000 5.844) 12.240 3.499 ( -20.085 0.000 -7.638) 21.489 4.219 ( 1.188 0.000 -1.795) 2.153 4.354 ( -0.058 0.000 -1.909) 1.910 4.662 ( 12.015 -0.000 -1.815) 12.151 4.769 ( 21.723 -0.000 -0.249) 21.724 5.693 ( -9.351 0.000 0.710) 9.378 6.036 ( 7.282 -0.000 1.018) 7.353 6.964 ( 5.414 -0.000 -0.518) 5.439 8.063 ( 23.883 -0.000 -5.170) 24.436 15.526 ( -0.139 0.000 0.053) 0.148 15.828 ( -11.042 0.000 -17.797) 20.944 18.232 ( 3.742 -0.000 0.070) 3.742 20.035 ( -5.994 -0.000 6.626) 8.935======================= Grid point 3 (4/175) =======================q-point: ( 0.00 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 241Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.768 ( 0.000 -0.000 0.000) 0.000 2.087 ( 0.000 -0.000 0.000) 0.000 2.872 ( -0.000 -0.000 0.000) 0.000 4.212 ( 0.000 -0.000 0.000) 0.000 4.315 ( 0.000 -0.000 0.000) 0.000 5.023 ( 0.000 -0.000 0.000) 0.000 5.146 ( 0.000 -0.000 0.000) 0.000 5.390 ( 0.000 -0.000 0.000) 0.000 6.237 ( 0.000 -0.000 0.000) 0.000 7.057 ( 0.000 -0.000 0.000) 0.000 8.626 ( 0.000 -0.000 0.000) 0.000 15.354 ( 0.000 -0.000 0.000) 0.000 15.524 ( 0.000 -0.000 0.000) 0.000 18.308 ( 0.000 -0.000 0.000) 0.000 19.975 ( 0.000 -0.000 0.000) 0.000======================= Grid point 7 (5/175) =======================q-point: ( 0.00 0.00 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.650 ( 15.663 15.663 0.000) 22.150 1.481 ( 34.169 34.169 0.000) 48.322 1.629 ( 39.215 39.215 0.000) 55.459 4.037 ( 2.394 2.394 0.000) 3.385 4.423 ( 7.137 7.137 0.000) 10.093 4.510 ( 0.918 0.918 0.000) 1.298 4.961 ( -12.520 -12.520 0.000) 17.706 5.776 ( -10.441 -10.441 0.000) 14.765 6.293 ( 2.977 2.977 0.000) 4.210 6.388 ( 10.766 10.766 0.000) 15.226 7.343 ( 2.639 2.639 0.000) 3.732 15.429 ( -5.049 -5.049 0.000) 7.141 17.272 ( -5.900 -5.900 0.000) 8.344 18.485 ( 1.594 1.594 0.000) 2.254 19.700 ( 0.311 0.311 0.000) 0.440======================= Grid point 8 (6/175) =======================q-point: ( 0.00 0.17 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.414 ( 14.959 6.522 5.058) 17.085 1.905 ( 9.399 55.339 3.708) 56.254 3.799 ( 22.050 -6.798 -4.732) 23.555 4.061 ( -7.321 -8.362 -2.861) 11.476 4.215 ( -3.108 -4.226 5.123) 7.332 4.633 ( 10.602 21.488 -3.805) 24.261 4.716 ( 8.163 12.759 -3.606) 15.570 5.484 ( -3.072 -21.094 -0.119) 21.317 6.207 ( -0.864 11.295 -1.001) 11.372 6.875 ( 9.796 5.151 -1.099) 11.122 7.707 ( 18.194 -2.657 -4.834) 19.012 15.330 ( -1.554 -16.226 -0.359) 16.304 16.565 ( -12.751 1.430 -20.025) 23.783 18.288 ( 4.158 8.470 -7.280) 11.917 19.929 ( -5.392 -1.512 14.096) 15.167======================= Grid point 9 (7/175) =======================q-point: ( 0.00 0.33 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.978 ( 8.616 4.127 3.392) 10.138 2.314 ( 5.590 51.495 3.133) 51.892 3.079 ( -16.881 -2.345 -3.205) 17.342 3.913 ( -2.083 -19.167 -2.632) 19.458 4.547 ( 1.180 8.118 0.635) 8.228 5.001 ( 8.884 6.982 -0.271) 11.303 5.056 ( 6.508 -6.626 -6.967) 11.610 5.393 ( -3.990 -0.433 1.239) 4.200 6.303 ( 1.759 12.069 5.781) 13.497 7.094 ( 3.342 4.254 -2.683) 6.038 8.452 ( 15.026 -2.410 -1.221) 15.267 15.197 ( -3.851 -19.726 -2.661) 20.274 15.792 ( -7.293 7.675 -7.520) 12.986 18.349 ( 1.369 6.084 0.319) 6.244 19.948 ( -1.695 -0.766 3.728) 4.167======================= Grid point 10 (8/175) =======================q-point: ( 0.00 -0.50 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.061 ( -6.049 3.934 -4.430) 8.467 2.375 ( -3.379 52.295 -2.540) 52.465 2.965 ( 11.343 -2.532 7.723) 13.954 3.865 ( 0.773 -20.180 1.659) 20.263 4.553 ( -0.546 8.758 0.179) 8.777 4.899 ( -10.382 -1.913 6.096) 12.191 5.067 ( -6.946 2.284 -5.288) 9.023 5.425 ( 6.676 -1.755 -1.530) 7.070 6.353 ( -4.220 13.096 1.591) 13.850 7.077 ( -1.765 3.481 -1.552) 4.200 8.407 ( -18.482 -2.080 3.128) 18.860 15.138 ( 2.922 -17.498 2.612) 17.931 15.674 ( 1.856 6.602 3.745) 7.814 18.361 ( -1.066 5.722 -0.794) 5.875 20.004 ( 3.592 -0.964 -1.451) 3.992======================= Grid point 11 (9/175) =======================q-point: ( 0.00 -0.33 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.557 ( -11.558 5.291 -8.414) 15.244 2.010 ( -8.472 54.388 -6.049) 55.375 3.665 ( -8.470 -6.149 8.014) 13.183 3.992 ( 2.737 -9.373 3.840) 10.492 4.328 ( -10.193 -1.966 -5.297) 11.654 4.530 ( -7.302 14.422 5.331) 17.022 4.630 ( -4.343 12.398 4.215) 13.796 5.484 ( -3.441 -16.765 -0.196) 17.116 6.175 ( -2.834 13.298 2.087) 13.756 6.852 ( -9.915 3.716 0.950) 10.631 7.583 ( -19.116 -1.030 6.631) 20.260 15.316 ( 2.179 -16.113 1.046) 16.293 16.112 ( 5.570 5.882 20.516) 22.057 18.198 ( -7.636 7.588 1.403) 10.856 20.172 ( 9.221 -2.670 -8.140) 12.587======================= Grid point 12 (10/175) =======================q-point: ( 0.00 -0.17 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.811 ( -11.803 11.803 -13.583) 21.520 1.533 ( -33.367 33.367 -4.864) 47.438 1.671 ( -38.084 38.084 -4.036) 54.010 4.032 ( -1.967 1.967 0.419) 2.814 4.378 ( -7.522 7.522 4.158) 11.421 4.454 ( 0.713 -0.713 4.934) 5.035 5.000 ( 10.122 -10.122 -3.262) 14.682 5.441 ( -5.194 5.194 29.196) 30.106 6.163 ( -4.914 4.914 4.890) 8.497 6.376 ( -10.415 10.415 1.147) 14.774 7.286 ( -2.627 2.627 3.610) 5.180 15.430 ( 5.029 -5.029 -0.118) 7.113 16.726 ( -11.267 11.267 47.126) 49.747 17.792 ( -17.731 17.731 12.988) 28.240 20.357 ( 14.111 -14.111 -24.014) 31.224======================= Grid point 13 (11/175) =======================q-point: ( 0.00 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 298Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.258 ( 14.124 14.124 0.000) 19.974 2.656 ( 22.302 22.302 0.000) 31.540 3.146 ( 35.037 35.037 0.000) 49.550 3.985 ( -5.589 -5.589 0.000) 7.904 4.409 ( -14.093 -14.093 0.000) 19.931 4.810 ( 11.311 11.311 0.000) 15.996 4.842 ( 16.957 16.957 0.000) 23.981 5.258 ( -15.015 -15.015 0.000) 21.234 6.366 ( 0.739 0.739 0.000) 1.045 6.837 ( 10.766 10.766 0.000) 15.226 7.500 ( 5.048 5.048 0.000) 7.139 15.135 ( -9.207 -9.207 0.000) 13.021 16.952 ( -9.438 -9.438 0.000) 13.348 18.562 ( 2.075 2.075 0.000) 2.934 19.720 ( 0.662 0.662 0.000) 0.936======================= Grid point 14 (12/175) =======================q-point: ( 0.00 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.838 ( 11.309 8.380 2.171) 14.242 3.030 ( 6.199 28.334 1.092) 29.025 3.544 ( -21.162 1.750 -1.761) 21.307 3.725 ( -4.571 -8.334 -1.487) 9.621 4.516 ( 14.954 11.153 3.042) 18.901 4.777 ( -5.119 -23.645 -4.608) 24.627 5.157 ( 7.932 14.435 -2.982) 16.738 5.562 ( 12.135 24.401 -1.519) 27.294 6.351 ( -0.526 5.718 5.636) 8.046 7.190 ( 6.659 8.758 -2.563) 11.296 8.037 ( 20.086 -3.977 -1.856) 20.560 14.885 ( -4.492 -19.999 -0.387) 20.501 16.293 ( -12.981 -1.693 -10.672) 16.889 18.501 ( 0.357 8.330 -2.085) 8.594 19.849 ( -0.797 -0.782 6.451) 6.547======================= Grid point 15 (13/175) =======================q-point: ( 0.00 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 868Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.235 ( 5.399 6.578 0.894) 8.557 2.748 ( -7.701 -3.134 0.074) 8.314 3.374 ( 3.022 -4.154 2.669) 5.789 3.555 ( -1.800 30.711 -2.004) 30.829 4.449 ( -3.905 -21.478 -0.485) 21.836 4.867 ( -1.114 5.537 2.696) 6.258 5.448 ( 4.080 10.960 0.583) 11.709 5.549 ( -1.224 18.989 -8.598) 20.881 6.556 ( -0.774 12.040 8.983) 15.042 7.264 ( 1.199 7.543 -4.855) 9.050 8.524 ( -2.504 -3.688 1.505) 4.705 14.731 ( -1.050 -19.853 -0.585) 19.889 15.764 ( -4.490 1.883 -2.557) 5.499 18.512 ( 0.431 7.559 -0.012) 7.571 19.930 ( 1.519 -1.123 1.326) 2.308======================= Grid point 16 (14/175) =======================q-point: ( 0.00 -0.50 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.022 ( -7.715 6.357 -6.354) 11.845 3.071 ( 5.293 1.340 1.743) 5.732 3.395 ( 5.683 18.364 2.698) 19.411 3.630 ( 3.944 8.407 2.636) 9.653 4.440 ( -0.941 -13.778 8.557) 16.247 4.746 ( -7.746 1.690 -2.862) 8.429 4.989 ( -14.495 12.946 0.230) 19.436 5.611 ( -2.378 15.039 -2.849) 15.490 6.509 ( -6.642 11.981 1.366) 13.767 7.109 ( -5.812 6.575 -1.354) 8.879 7.885 ( -24.815 -2.079 5.282) 25.456 14.855 ( 5.669 -17.383 0.886) 18.306 15.811 ( 2.933 1.825 8.504) 9.179 18.464 ( -3.166 7.717 -0.665) 8.368 20.066 ( 5.577 -2.657 -2.115) 6.530======================= Grid point 17 (15/175) =======================q-point: ( 0.00 -0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 476Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.492 ( -9.708 9.708 -9.656) 16.785 2.785 ( -20.008 20.008 -5.822) 28.889 3.198 ( -32.510 32.510 -2.567) 46.047 3.928 ( 5.856 -5.856 2.619) 8.685 4.209 ( 3.331 -3.331 6.731) 8.216 4.619 ( -9.079 9.079 9.026) 15.695 4.952 ( 6.194 -6.194 11.681) 14.601 5.070 ( -9.001 9.001 -7.976) 15.022 6.290 ( -5.196 5.196 1.796) 7.565 6.757 ( -10.468 10.468 3.668) 15.251 7.367 ( -5.472 5.472 3.992) 8.707 15.143 ( 9.128 -9.128 -0.329) 12.913 16.231 ( -0.083 0.083 21.815) 21.815 18.203 ( -10.306 10.306 2.540) 14.795 20.250 ( 7.518 -7.518 -8.076) 13.352======================= Grid point 19 (16/175) =======================q-point: ( 0.00 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.783 ( 11.563 11.563 0.000) 16.353 3.211 ( 2.733 2.733 0.000) 3.864 3.738 ( -2.349 -2.349 0.000) 3.322 3.847 ( -13.301 -13.301 0.000) 18.811 4.432 ( 27.841 27.841 0.000) 39.373 4.573 ( -18.369 -18.369 0.000) 25.977 5.291 ( 11.795 11.795 0.000) 16.680 5.766 ( 26.077 26.077 0.000) 36.879 6.362 ( -0.823 -0.823 0.000) 1.164 7.239 ( 8.894 8.894 0.000) 12.578 7.748 ( 7.077 7.077 0.000) 10.009 14.707 ( -11.498 -11.498 0.000) 16.260 16.539 ( -10.480 -10.480 0.000) 14.821 18.647 ( 2.059 2.059 0.000) 2.912 19.753 ( 0.959 0.959 0.000) 1.356======================= Grid point 20 (17/175) =======================q-point: ( 0.00 0.17 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.190 ( 7.603 6.845 0.953) 10.275 2.974 ( -8.213 -10.251 -4.833) 13.996 3.103 ( -13.780 -10.472 -0.202) 17.309 3.939 ( 4.295 6.423 3.921) 8.665 4.110 ( -6.038 -19.515 2.265) 20.553 5.148 ( 7.317 21.877 -5.434) 23.699 5.596 ( 6.160 13.569 -0.829) 14.925 6.180 ( -2.450 19.887 -3.948) 20.423 6.559 ( 5.539 16.912 8.961) 19.925 7.477 ( 3.664 8.862 -2.720) 9.968 8.309 ( 12.867 -3.693 -0.050) 13.386 14.394 ( -4.340 -18.219 -0.107) 18.729 16.000 ( -9.933 -3.532 -5.125) 11.722 18.651 ( 0.108 6.054 -0.275) 6.061 19.845 ( 1.199 -0.455 2.404) 2.724======================= Grid point 21 (18/175) =======================q-point: ( 0.00 -0.67 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.398 ( -4.151 6.569 -4.762) 9.114 2.683 ( 7.862 -3.614 4.297) 9.661 2.991 ( 4.886 -19.217 0.742) 19.842 3.859 ( -4.543 -22.835 3.867) 23.601 4.329 ( 4.828 21.160 4.211) 22.108 4.990 ( -4.530 9.387 -7.530) 12.858 5.566 ( -10.798 13.102 -0.122) 16.978 6.083 ( 0.372 25.746 0.837) 25.763 6.790 ( -1.706 14.974 4.721) 15.793 7.431 ( -2.112 9.833 -4.519) 11.026 8.212 ( -19.633 -3.486 3.144) 20.186 14.388 ( 4.664 -16.802 -0.042) 17.437 15.712 ( -1.604 -0.482 1.091) 1.999 18.650 ( -0.668 5.761 -0.326) 5.808 19.950 ( 3.010 -1.841 0.171) 3.533======================= Grid point 22 (19/175) =======================q-point: ( 0.00 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.009 ( -7.552 7.552 -6.882) 12.706 3.075 ( 6.329 -6.329 0.856) 8.991 3.522 ( 10.301 -10.301 4.361) 15.207 3.993 ( 0.043 -0.043 11.836) 11.836 4.365 ( -9.560 9.560 -9.866) 16.738 4.543 ( -6.381 6.381 1.249) 9.111 4.990 ( -13.651 13.651 5.220) 19.998 5.801 ( -19.003 19.003 -0.598) 26.880 6.556 ( -7.568 7.568 -3.255) 11.187 7.099 ( -11.169 11.169 3.757) 16.236 7.558 ( -7.605 7.605 3.916) 11.446 14.725 ( 11.497 -11.497 -0.416) 16.265 15.860 ( 1.579 -1.579 10.278) 10.518 18.514 ( -6.044 6.044 -0.384) 8.557 20.099 ( 4.862 -4.862 -2.167) 7.209======================= Grid point 25 (20/175) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 298Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.176 ( 7.413 7.413 0.000) 10.484 2.894 ( -13.022 -13.022 0.000) 18.416 3.352 ( -10.777 -10.777 0.000) 15.240 3.817 ( -17.922 -17.922 0.000) 25.346 3.907 ( 6.508 6.508 0.000) 9.204 5.373 ( 18.289 18.289 0.000) 25.864 5.728 ( 9.331 9.331 0.000) 13.196 6.310 ( -1.612 -1.612 0.000) 2.280 6.790 ( 22.850 22.850 0.000) 32.315 7.550 ( 6.304 6.304 0.000) 8.916 8.060 ( 7.958 7.958 0.000) 11.254 14.241 ( -10.905 -10.905 0.000) 15.422 16.134 ( -9.090 -9.090 0.000) 12.855 18.726 ( 1.763 1.763 0.000) 2.493 19.794 ( 0.999 0.999 0.000) 1.413======================= Grid point 26 (21/175) =======================q-point: ( 0.00 0.17 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.400 ( 5.049 0.454 1.510) 5.290 2.555 ( -0.956 -18.169 -0.648) 18.205 2.772 ( -9.310 1.740 -3.937) 10.257 3.446 ( -4.459 -20.540 0.078) 21.019 4.267 ( 5.484 3.847 8.423) 10.762 5.560 ( -0.332 11.788 -15.011) 19.089 5.904 ( -1.024 10.611 1.236) 10.732 6.360 ( -2.856 8.315 11.500) 14.476 7.175 ( 3.596 26.336 -2.804) 26.728 7.699 ( 0.875 9.156 0.081) 9.198 8.360 ( -3.265 -1.380 0.190) 3.549 14.018 ( 0.238 -13.666 -0.010) 13.668 15.776 ( -5.358 -2.692 -1.918) 6.296 18.749 ( 0.074 3.352 -0.021) 3.352 19.865 ( 1.716 -0.736 0.785) 2.026======================= Grid point 27 (22/175) =======================q-point: ( 0.00 -0.67 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 476Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.407 ( -5.633 5.633 -5.862) 9.890 2.685 ( 10.072 -10.072 -0.019) 14.243 2.965 ( 11.556 -11.556 4.914) 17.065 3.495 ( 8.318 -8.318 6.683) 13.529 4.591 ( -0.571 0.571 8.536) 8.574 5.037 ( -8.335 8.335 -16.297) 20.113 5.587 ( -14.580 14.580 1.693) 20.689 6.368 ( -11.964 11.964 9.759) 19.533 7.024 ( -8.956 8.956 -7.636) 14.790 7.607 ( -15.284 15.284 -0.900) 21.634 7.776 ( -7.254 7.254 5.312) 11.552 14.261 ( 11.181 -11.181 -0.245) 15.815 15.690 ( 0.343 -0.343 2.542) 2.588 18.704 ( -2.904 2.904 -0.445) 4.131 19.964 ( 2.817 -2.817 -0.089) 3.985======================= Grid point 31 (23/175) =======================q-point: ( 0.00 0.00 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 294Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.341 ( 0.321 0.321 0.000) 0.454 2.377 ( -10.854 -10.854 0.000) 15.350 3.000 ( -6.228 -6.228 0.000) 8.808 3.233 ( -9.288 -9.288 0.000) 13.135 4.129 ( 4.016 4.016 0.000) 5.679 5.916 ( 8.604 8.604 0.000) 12.168 6.024 ( 5.028 5.028 0.000) 7.111 6.247 ( -1.296 -1.296 0.000) 1.832 7.533 ( 13.016 13.016 0.000) 18.407 7.745 ( 3.272 3.272 0.000) 4.627 8.350 ( 5.683 5.683 0.000) 8.037 13.869 ( -6.813 -6.813 0.000) 9.635 15.833 ( -5.364 -5.364 0.000) 7.585 18.784 ( 1.057 1.057 0.000) 1.495 19.829 ( 0.648 0.648 0.000) 0.917======================= Grid point 32 (24/175) =======================q-point: ( 0.00 0.17 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.321 ( 8.260 -8.260 -1.012) 11.726 2.471 ( 6.940 -6.940 3.556) 10.440 2.711 ( -4.002 4.002 -4.409) 7.174 3.167 ( 4.441 -4.441 0.263) 6.286 4.362 ( 1.868 -1.868 8.279) 8.690 5.666 ( -4.753 4.753 -17.855) 19.078 5.995 ( -7.308 7.308 1.569) 10.454 6.422 ( -4.637 4.637 15.116) 16.477 7.507 ( -5.321 5.321 -9.286) 11.952 7.887 ( -4.400 4.400 7.435) 9.696 8.216 ( -11.069 11.069 -1.882) 15.766 13.878 ( 7.183 -7.183 -0.039) 10.158 15.692 ( -0.624 0.624 -0.817) 1.203 18.785 ( -1.078 1.078 -0.072) 1.526 19.876 ( 1.354 -1.354 0.402) 1.957======================= Grid point 38 (25/175) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 163Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.134 ( 0.000 0.000 0.000) 0.000 2.301 ( 0.000 0.000 0.000) 0.000 2.870 ( 0.000 0.000 0.000) 0.000 3.070 ( 0.000 0.000 0.000) 0.000 4.213 ( 0.000 0.000 0.000) 0.000 6.088 ( 0.000 0.000 0.000) 0.000 6.126 ( 0.000 0.000 0.000) 0.000 6.218 ( 0.000 0.000 0.000) 0.000 7.803 ( 0.000 0.000 0.000) 0.000 7.812 ( 0.000 0.000 0.000) 0.000 8.473 ( 0.000 0.000 0.000) 0.000 13.726 ( 0.000 0.000 0.000) 0.000 15.721 ( 0.000 0.000 0.000) 0.000 18.806 ( 0.000 0.000 0.000) 0.000 19.843 ( 0.000 0.000 0.000) 0.000======================= Grid point 77 (26/175) =======================q-point: ( 0.04 -0.04 -0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 276Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.393 ( -19.007 0.000 0.000) 19.007 0.460 ( -22.268 0.000 0.000) 22.268 1.515 ( -72.498 0.000 0.000) 72.498 4.018 ( -4.712 0.000 0.000) 4.712 4.278 ( -0.612 0.000 0.000) 0.612 4.521 ( -0.122 0.000 0.000) 0.122 5.089 ( 17.291 -0.000 -0.000) 17.291 6.011 ( 2.196 -0.000 -0.000) 2.196 6.072 ( 2.803 -0.000 -0.000) 2.803 6.341 ( -13.054 0.000 0.000) 13.054 7.343 ( -5.393 0.000 0.000) 5.393 15.532 ( 0.071 -0.000 -0.000) 0.071 17.331 ( 6.559 -0.000 -0.000) 6.559 18.426 ( 2.101 -0.000 -0.000) 2.101 19.697 ( -0.320 0.000 0.000) 0.320======================= Grid point 78 (27/175) =======================q-point: ( 0.04 0.12 -0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.537 ( 13.820 -0.000 11.713) 18.116 0.681 ( 14.109 -0.000 17.261) 22.293 1.558 ( 69.943 -0.000 4.230) 70.071 4.023 ( 4.706 -0.000 0.528) 4.736 4.227 ( 2.747 0.000 -4.574) 5.336 4.486 ( 0.126 0.000 -3.293) 3.295 5.035 ( -11.831 0.000 -9.896) 15.424 5.399 ( 35.282 0.000 -31.189) 47.091 6.075 ( -2.771 0.000 0.178) 2.777 6.281 ( 15.054 -0.000 -1.532) 15.132 7.271 ( 3.969 0.000 -3.668) 5.404 15.533 ( -0.075 -0.000 0.073) 0.104 16.453 ( 39.409 0.000 -57.224) 69.482 17.592 ( 17.590 -0.000 -2.865) 17.822 20.540 ( -24.097 -0.000 20.249) 31.475======================= Grid point 79 (28/175) =======================q-point: ( 0.04 0.29 -0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.284 ( 11.965 -0.000 7.352) 14.043 1.504 ( 11.921 -0.000 9.154) 15.030 3.768 ( 9.458 0.000 -10.931) 14.454 4.115 ( 6.353 -0.000 -2.023) 6.667 4.325 ( 4.490 -0.000 -0.027) 4.491 4.383 ( 4.207 -0.000 4.286) 6.006 4.453 ( 6.761 0.000 -4.147) 7.932 5.839 ( 12.380 -0.000 -5.516) 13.553 5.866 ( -7.568 0.000 0.392) 7.578 6.816 ( 9.734 -0.000 -0.161) 9.735 7.596 ( 20.096 -0.000 -7.560) 21.471 15.530 ( -0.166 -0.000 0.078) 0.184 16.008 ( -5.867 0.000 -23.533) 24.253 18.113 ( 8.328 -0.000 -0.619) 8.351 20.201 ( -10.218 -0.000 8.280) 13.151======================= Grid point 80 (29/175) =======================q-point: ( 0.04 0.46 -0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.727 ( 3.943 -0.000 2.380) 4.605 2.020 ( 5.922 -0.000 4.457) 7.412 2.995 ( -11.173 0.000 -8.163) 13.838 4.208 ( 0.465 0.000 -0.417) 0.624 4.311 ( 0.345 0.000 -1.591) 1.627 4.882 ( 10.944 -0.000 -0.257) 10.947 5.068 ( 7.761 -0.000 1.959) 8.005 5.512 ( -9.165 0.000 0.195) 9.167 6.182 ( 5.433 -0.000 -1.483) 5.632 7.041 ( 1.646 -0.000 1.551) 2.262 8.429 ( 18.633 -0.000 -3.326) 18.928 15.403 ( -4.452 0.000 -6.834) 8.156 15.525 ( -0.096 0.000 0.026) 0.099 18.298 ( 1.139 -0.000 1.001) 1.516 20.014 ( -3.784 0.000 1.477) 4.062======================= Grid point 81 (30/175) =======================q-point: ( 0.04 -0.38 -0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.668 ( -6.233 0.000 -3.120) 6.970 1.935 ( -8.710 0.000 -3.561) 9.410 3.108 ( 17.312 -0.000 2.617) 17.509 4.230 ( -0.095 -0.000 1.586) 1.588 4.343 ( 0.962 -0.000 1.344) 1.653 4.905 ( -11.240 0.000 1.875) 11.395 5.095 ( -10.507 0.000 4.387) 11.386 5.495 ( 9.628 -0.000 -1.304) 9.716 6.140 ( -3.035 0.000 -5.135) 5.965 7.050 ( -3.251 -0.000 2.049) 3.843 8.477 ( -14.932 0.000 1.360) 14.994 15.524 ( 0.069 -0.000 -0.028) 0.075 15.593 ( 11.348 -0.000 10.940) 15.762 18.282 ( -1.661 0.000 -0.508) 1.737 19.957 ( 1.843 0.000 -3.898) 4.312======================= Grid point 82 (31/175) =======================q-point: ( 0.04 -0.21 -0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.151 ( -14.167 0.000 -4.942) 15.004 1.345 ( -15.809 0.000 -5.675) 16.797 3.936 ( -27.711 0.000 4.979) 28.155 4.143 ( 12.020 -0.000 0.219) 12.022 4.318 ( -6.459 0.000 -0.351) 6.468 4.340 ( -5.537 0.000 0.348) 5.548 4.534 ( -4.581 -0.000 3.039) 5.498 5.856 ( 7.822 -0.000 -0.434) 7.834 5.938 ( -3.865 -0.000 3.649) 5.316 6.824 ( -9.597 0.000 0.501) 9.610 7.739 ( -18.612 0.000 5.616) 19.441 15.528 ( 0.145 -0.000 -0.048) 0.153 16.530 ( 13.766 -0.000 23.291) 27.055 18.190 ( -5.319 -0.000 6.971) 8.768 19.945 ( 6.339 0.000 -15.141) 16.415======================= Grid point 84 (32/175) =======================q-point: ( 0.04 0.12 0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.100 ( 15.539 8.595 8.558) 19.712 1.723 ( 8.204 59.955 4.286) 60.665 2.900 ( 57.275 1.197 1.553) 57.309 4.080 ( 1.763 -4.896 -1.307) 5.366 4.411 ( -1.135 4.897 -6.220) 7.997 4.536 ( 3.430 7.923 -4.390) 9.686 4.697 ( -13.321 6.533 3.856) 15.329 5.510 ( 0.808 -18.440 -9.196) 20.622 6.212 ( 0.603 10.387 -4.472) 11.324 6.641 ( 13.222 5.547 -1.388) 14.406 7.413 ( 10.332 -0.480 -5.074) 11.520 15.364 ( -2.079 -12.421 -0.048) 12.594 16.759 ( -5.557 1.176 -29.164) 29.712 18.127 ( 12.486 11.427 -15.038) 22.641 20.092 ( -10.820 -4.843 21.381) 24.447======================= Grid point 85 (33/175) =======================q-point: ( 0.04 0.29 0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.783 ( 10.488 4.564 5.444) 12.667 2.177 ( 7.721 52.165 4.766) 52.948 3.452 ( -18.456 -3.648 -7.731) 20.340 3.955 ( -1.985 -15.988 -3.290) 16.443 4.501 ( 3.914 5.128 3.921) 7.550 4.780 ( 11.584 10.788 -2.223) 15.985 4.834 ( 15.243 3.488 -7.580) 17.377 5.477 ( -3.222 -10.637 3.274) 11.586 6.245 ( 3.627 13.040 1.859) 13.662 7.004 ( 5.619 4.042 -1.223) 7.029 8.038 ( 23.671 -2.311 -4.709) 24.245 15.266 ( -2.876 -18.777 -2.035) 19.105 15.960 ( -8.613 6.762 -14.361) 18.060 18.305 ( 3.322 6.666 -0.354) 7.456 20.021 ( -5.537 -1.326 6.375) 8.548======================= Grid point 86 (34/175) =======================q-point: ( 0.04 -0.54 0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 444Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.131 ( 0.000 4.136 0.000) 4.136 2.410 ( 0.000 52.221 0.000) 52.221 2.838 ( -0.000 -2.841 0.000) 2.841 3.857 ( 0.000 -21.214 0.000) 21.214 4.559 ( 0.000 8.821 0.000) 8.821 5.042 ( 0.000 -11.992 0.000) 11.992 5.123 ( 0.000 10.033 -0.000) 10.033 5.333 ( 0.000 0.803 0.000) 0.803 6.396 ( 0.000 12.634 0.000) 12.634 7.094 ( 0.000 3.585 0.000) 3.585 8.603 ( 0.000 -2.217 0.000) 2.217 15.106 ( 0.000 -17.399 0.000) 17.399 15.654 ( 0.000 6.287 0.000) 6.287 18.370 ( 0.000 5.665 0.000) 5.665 19.967 ( 0.000 -0.777 0.000) 0.777======================= Grid point 90 (35/175) =======================q-point: ( 0.04 -0.04 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 504Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.004 ( 9.929 18.100 0.000) 20.644 1.677 ( 60.992 8.466 -0.000) 61.577 2.884 ( 0.864 58.704 0.000) 58.710 4.093 ( -4.670 2.372 0.000) 5.238 4.498 ( 16.058 4.472 -0.000) 16.669 4.603 ( -5.580 -21.794 -0.000) 22.498 4.611 ( 7.681 6.412 -0.000) 10.005 5.611 ( -18.901 -6.503 0.000) 19.988 6.274 ( 9.536 -2.288 -0.000) 9.807 6.655 ( 5.800 12.779 0.000) 14.033 7.478 ( -1.852 10.513 0.000) 10.675 15.365 ( -12.547 -1.946 0.000) 12.697 17.092 ( -4.255 -11.812 -0.000) 12.555 18.468 ( 6.729 -2.491 -0.000) 7.176 19.711 ( 0.279 0.738 0.000) 0.789======================= Grid point 91 (36/175) =======================q-point: ( 0.04 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.589 ( 13.006 10.234 3.776) 16.975 2.896 ( 6.826 33.557 2.325) 34.324 3.792 ( 5.127 4.794 -2.693) 7.518 3.886 ( -3.092 -3.122 -5.391) 6.955 4.154 ( 5.939 -1.779 6.657) 9.096 4.904 ( -6.581 -11.847 -8.676) 16.091 4.981 ( 8.921 13.198 -3.904) 16.401 5.269 ( 15.321 16.630 4.338) 23.024 6.358 ( 0.002 4.037 1.049) 4.171 7.027 ( 9.418 9.271 -1.968) 13.361 7.662 ( 15.188 -0.808 -3.441) 15.594 14.988 ( -5.904 -15.882 0.017) 16.944 16.539 ( -10.730 -4.152 -15.448) 19.261 18.470 ( 3.243 8.176 -6.327) 10.835 19.890 ( -3.326 -2.090 11.364) 12.024======================= Grid point 92 (37/175) =======================q-point: ( 0.04 0.29 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.090 ( 8.264 6.521 2.998) 10.946 2.973 ( -11.660 -2.194 -3.673) 12.420 3.321 ( 0.444 16.495 3.370) 16.842 3.606 ( -3.185 8.258 -2.151) 9.108 4.523 ( -3.364 -16.594 -3.717) 17.335 4.841 ( 4.191 0.942 2.519) 4.979 5.273 ( 10.318 14.922 -2.634) 18.332 5.601 ( -1.176 18.756 -3.249) 19.071 6.540 ( 2.320 10.659 7.800) 13.410 7.219 ( 3.291 7.892 -3.831) 9.370 8.385 ( 15.132 -3.966 -0.934) 15.671 14.782 ( -3.734 -20.420 -1.094) 20.787 15.883 ( -7.001 1.599 -7.342) 10.270 18.499 ( 0.903 7.924 -0.016) 7.975 19.927 ( -1.298 -1.252 3.256) 3.723======================= Grid point 93 (38/175) =======================q-point: ( 0.04 -0.54 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.168 ( -6.317 6.249 -4.380) 9.907 2.876 ( 10.517 -3.913 5.825) 12.643 3.380 ( -1.805 -0.095 -2.414) 3.016 3.562 ( 2.683 29.010 1.989) 29.202 4.445 ( 0.090 -18.810 3.824) 19.195 4.861 ( -3.843 1.822 0.987) 4.366 5.255 ( -11.395 14.318 -2.019) 18.410 5.583 ( 4.354 17.040 -0.941) 17.613 6.620 ( -3.928 12.369 0.946) 13.013 7.183 ( -2.018 7.032 -1.286) 7.428 8.348 ( -18.016 -3.562 2.652) 18.555 14.760 ( 3.437 -19.044 0.903) 19.373 15.757 ( 2.061 1.884 4.390) 5.203 18.503 ( -0.966 7.587 -0.397) 7.658 19.977 ( 3.048 -1.624 -1.360) 3.712======================= Grid point 94 (39/175) =======================q-point: ( 0.04 -0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.701 ( -10.515 8.466 -6.788) 15.110 2.965 ( -5.655 27.871 -4.280) 28.759 3.699 ( -2.689 16.490 6.005) 17.754 3.795 ( 7.778 -9.522 3.623) 12.817 4.287 ( -16.701 -2.592 -5.820) 17.874 4.688 ( 3.917 -3.924 11.210) 12.507 4.880 ( -6.538 10.883 5.465) 13.822 5.365 ( -13.542 11.464 -4.791) 18.378 6.379 ( -4.211 6.853 -0.684) 8.073 6.975 ( -9.678 8.401 2.831) 13.124 7.572 ( -15.571 0.593 4.875) 16.327 14.988 ( 6.439 -15.165 0.045) 16.476 16.172 ( 5.344 -0.080 17.628) 18.421 18.376 ( -6.454 8.905 2.314) 11.239 20.100 ( 6.828 -4.239 -7.571) 11.042======================= Grid point 96 (40/175) =======================q-point: ( 0.04 -0.04 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 504Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.549 ( 11.010 14.086 0.000) 17.878 2.871 ( 35.570 7.239 -0.000) 36.299 3.818 ( -0.917 3.201 0.000) 3.330 3.993 ( 5.159 25.250 0.000) 25.771 4.035 ( -5.962 -21.929 -0.000) 22.725 5.010 ( -23.502 -9.944 0.000) 25.519 5.024 ( 14.185 9.187 -0.000) 16.900 5.210 ( 27.186 19.321 -0.000) 33.353 6.345 ( 2.957 -2.300 -0.000) 3.747 7.049 ( 9.376 9.606 0.000) 13.423 7.700 ( -1.457 14.562 0.000) 14.635 14.988 ( -16.116 -5.722 0.000) 17.101 16.716 ( -6.590 -13.573 -0.000) 15.088 18.564 ( 6.267 -1.340 -0.000) 6.409 19.739 ( 0.513 1.214 0.000) 1.318======================= Grid point 97 (41/175) =======================q-point: ( 0.04 0.12 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.017 ( 9.505 8.845 1.361) 13.055 3.106 ( -5.703 -10.100 -4.346) 12.386 3.443 ( -16.285 -7.155 -3.688) 18.166 3.881 ( -0.011 10.601 8.899) 13.841 4.261 ( -8.990 -25.052 -1.790) 26.676 4.896 ( 17.641 22.522 -2.436) 28.712 5.442 ( 8.886 13.005 -4.069) 16.268 6.147 ( 8.963 30.388 -2.762) 31.803 6.435 ( 4.589 3.793 7.782) 9.798 7.378 ( 6.204 9.374 -1.864) 11.395 7.978 ( 17.004 -1.044 -1.623) 17.113 14.516 ( -7.706 -15.953 0.104) 17.717 16.211 ( -10.439 -5.989 -8.284) 14.611 18.642 ( 1.009 5.331 -1.512) 5.632 19.834 ( -0.203 -0.570 4.701) 4.740======================= Grid point 98 (42/175) =======================q-point: ( 0.04 0.29 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.369 ( 6.286 5.989 1.508) 8.812 2.688 ( -7.808 -2.391 -2.495) 8.538 2.956 ( -1.394 -21.842 -0.783) 21.901 3.939 ( -3.049 -25.699 0.488) 25.884 4.246 ( 2.934 21.408 7.211) 22.780 5.043 ( -0.502 9.961 -8.289) 12.969 5.689 ( -0.221 12.483 0.891) 12.517 6.072 ( -0.879 30.267 -1.470) 30.315 6.800 ( 1.003 12.623 6.919) 14.430 7.443 ( 0.672 10.159 -4.207) 11.016 8.442 ( -2.052 -4.170 1.119) 4.780 14.342 ( -0.154 -17.975 -0.157) 17.976 15.769 ( -4.044 -1.120 -2.327) 4.798 18.654 ( 0.144 6.018 -0.011) 6.019 19.906 ( 1.275 -1.222 1.030) 2.045======================= Grid point 99 (43/175) =======================q-point: ( 0.04 -0.54 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.159 ( -7.162 6.880 -5.541) 11.373 2.933 ( 7.251 -10.495 2.828) 13.066 3.264 ( 14.052 -9.466 4.918) 17.642 3.935 ( 1.599 -12.577 7.404) 14.681 4.399 ( 1.733 19.157 -5.688) 20.058 4.766 ( -9.385 0.699 -0.299) 9.416 5.297 ( -15.273 16.514 1.896) 22.574 6.074 ( -6.377 27.543 1.714) 28.324 6.710 ( -7.566 7.851 -3.505) 11.453 7.295 ( -6.393 12.231 0.446) 13.808 7.848 ( -20.722 -1.148 4.418) 21.219 14.523 ( 8.422 -15.022 -0.165) 17.223 15.813 ( 2.697 -1.251 7.554) 8.118 18.606 ( -3.048 5.926 -0.181) 6.666 20.006 ( 4.068 -3.033 -1.975) 5.445======================= Grid point 102 (44/175) =======================q-point: ( 0.04 -0.04 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 504Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.004 ( 9.254 9.928 0.000) 13.572 3.158 ( -10.720 -5.490 0.000) 12.044 3.495 ( -4.441 -20.182 -0.000) 20.665 3.764 ( 7.672 4.297 -0.000) 8.793 4.282 ( -26.194 -10.906 0.000) 28.374 4.920 ( 25.347 19.245 -0.000) 31.825 5.490 ( 13.783 7.702 -0.000) 15.789 6.202 ( 32.171 15.979 -0.000) 35.921 6.324 ( 0.419 -2.832 -0.000) 2.863 7.398 ( 8.439 6.656 -0.000) 10.748 7.995 ( -0.918 16.133 0.000) 16.159 14.515 ( -16.100 -7.581 0.000) 17.795 16.305 ( -7.328 -12.280 -0.000) 14.301 18.662 ( 4.784 -0.184 -0.000) 4.787 19.779 ( 0.565 1.554 0.000) 1.654======================= Grid point 103 (45/175) =======================q-point: ( 0.04 0.12 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.305 ( 4.947 4.148 0.757) 6.500 2.649 ( -7.847 -16.661 -1.873) 18.511 3.018 ( -14.244 -2.406 -4.321) 15.078 3.558 ( -7.315 -22.040 -1.213) 23.254 4.156 ( 5.358 5.311 10.407) 12.854 5.505 ( 6.126 12.614 -12.957) 19.093 5.847 ( 6.163 10.846 -0.095) 12.475 6.408 ( -1.791 5.435 10.808) 12.229 7.062 ( 8.579 25.903 -2.858) 27.436 7.658 ( 3.262 9.132 0.669) 9.720 8.264 ( 10.917 -0.022 -0.938) 10.957 14.074 ( -5.643 -13.071 0.090) 14.237 15.908 ( -7.471 -5.178 -3.829) 9.863 18.743 ( 0.607 3.111 -0.160) 3.173 19.838 ( 0.898 -0.132 1.636) 1.871======================= Grid point 104 (46/175) =======================q-point: ( 0.04 -0.71 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.510 ( -1.392 1.197 -3.667) 4.101 2.536 ( 0.807 -8.523 -1.379) 8.672 2.707 ( 11.987 -7.853 4.146) 14.918 3.424 ( 0.183 -17.965 2.920) 18.202 4.561 ( 2.587 4.661 11.164) 12.371 5.167 ( -4.497 7.307 -16.900) 18.953 5.831 ( -8.957 12.082 1.547) 15.119 6.526 ( -4.572 15.321 10.623) 19.196 7.112 ( -1.129 14.334 -6.573) 15.810 7.703 ( -0.475 17.951 0.004) 17.957 8.145 ( -18.687 -2.857 2.059) 19.016 14.083 ( 6.171 -12.906 -0.129) 14.306 15.693 ( -0.881 -1.104 0.613) 1.540 18.741 ( -0.940 3.182 -0.162) 3.322 19.914 ( 2.066 -1.686 0.113) 2.669======================= Grid point 107 (47/175) =======================q-point: ( 0.04 -0.21 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.695 ( 5.241 12.643 -2.884) 13.987 2.093 ( 52.247 8.869 -3.000) 53.079 3.563 ( -2.254 -23.118 3.096) 23.433 4.010 ( -15.568 -1.815 1.763) 15.772 4.424 ( 0.347 9.482 -2.768) 9.884 4.836 ( 12.851 9.451 2.567) 16.157 5.013 ( 11.357 16.897 8.427) 22.035 5.401 ( -15.572 -4.314 -3.897) 16.622 6.183 ( 10.891 -1.399 -3.299) 11.465 7.043 ( 5.263 6.850 1.890) 8.843 8.114 ( -3.054 20.401 2.473) 20.776 15.294 ( -18.767 -2.088 0.781) 18.899 16.269 ( 3.975 -15.794 13.275) 21.011 18.332 ( 7.262 0.913 1.953) 7.576 19.863 ( -0.533 -1.377 -7.759) 7.899======================= Grid point 108 (48/175) =======================q-point: ( 0.04 -0.04 0.37)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 504Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.298 ( 4.116 4.689 0.000) 6.239 2.669 ( -17.287 -8.555 0.000) 19.288 3.068 ( -1.486 -14.960 -0.000) 15.033 3.573 ( -22.715 -7.719 0.000) 23.991 4.039 ( 5.204 6.616 0.000) 8.417 5.657 ( 17.193 9.665 -0.000) 19.724 5.862 ( 10.660 3.864 -0.000) 11.339 6.263 ( -0.251 -2.871 -0.000) 2.882 7.093 ( 29.793 8.420 -0.000) 30.960 7.651 ( 5.953 3.663 -0.000) 6.990 8.274 ( 0.740 10.209 0.000) 10.235 14.073 ( -13.101 -5.577 0.000) 14.239 15.951 ( -5.898 -8.594 -0.000) 10.423 18.745 ( 3.032 0.414 -0.000) 3.060 19.820 ( 0.277 1.523 0.000) 1.548======================= Grid point 109 (49/175) =======================q-point: ( 0.04 0.12 0.37)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.246 ( -1.158 -10.725 -0.439) 10.797 2.372 ( 2.300 -3.245 2.367) 4.629 2.804 ( -5.712 0.908 -4.846) 7.546 3.140 ( -0.971 -9.087 -0.766) 9.171 4.312 ( 2.963 1.114 9.608) 10.116 5.717 ( -0.362 4.471 -18.257) 18.800 6.079 ( -0.702 6.255 1.485) 6.467 6.480 ( -1.221 3.802 15.603) 16.106 7.534 ( 1.761 8.694 -9.290) 12.845 7.902 ( 1.457 8.663 6.919) 11.183 8.385 ( -2.578 3.967 -1.712) 5.032 13.802 ( 0.198 -7.395 0.011) 7.398 15.726 ( -2.824 -1.944 -1.555) 3.764 18.794 ( 0.039 1.252 -0.034) 1.253 19.853 ( 0.890 -0.415 0.600) 1.151======================= Grid point 113 (50/175) =======================q-point: ( 0.04 -0.21 0.37)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.045 ( 7.020 9.073 -1.381) 11.554 3.043 ( 2.104 -12.449 3.408) 13.077 3.237 ( 21.044 -0.612 -4.499) 21.529 3.645 ( -2.600 -3.211 1.461) 4.383 4.600 ( -16.749 -5.210 3.697) 17.926 4.777 ( 4.724 4.041 -3.320) 7.048 5.312 ( 13.847 7.319 0.718) 15.678 5.733 ( 20.103 4.719 8.717) 22.414 6.341 ( 8.535 -0.446 -10.360) 13.431 7.300 ( 8.338 4.198 3.263) 9.890 8.392 ( -4.113 12.783 -0.075) 13.429 14.801 ( -21.506 -3.682 0.673) 21.829 16.034 ( 0.651 -12.010 6.277) 13.567 18.503 ( 8.135 0.145 0.248) 8.140 19.855 ( -0.527 1.316 -3.173) 3.475======================= Grid point 114 (51/175) =======================q-point: ( 0.04 -0.04 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 504Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.252 ( -11.216 -1.036 0.000) 11.263 2.347 ( -3.388 1.493 0.000) 3.702 2.859 ( 1.367 -6.012 -0.000) 6.165 3.149 ( -8.702 -1.178 0.000) 8.782 4.207 ( 0.716 3.621 0.000) 3.691 6.010 ( 7.705 0.685 -0.000) 7.735 6.063 ( 6.161 -1.106 -0.000) 6.259 6.214 ( 0.491 -1.917 -0.000) 1.979 7.677 ( 14.040 2.753 -0.000) 14.307 7.783 ( 2.834 0.467 -0.000) 2.872 8.403 ( 4.723 -2.675 -0.000) 5.428 13.802 ( -7.395 0.229 0.000) 7.398 15.744 ( -2.093 -3.302 -0.000) 3.910 18.795 ( 1.258 0.047 -0.000) 1.259 19.846 ( -0.343 1.055 0.000) 1.109======================= Grid point 119 (52/175) =======================q-point: ( 0.04 -0.38 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.122 ( 4.143 5.028 -0.818) 6.566 2.397 ( 52.010 2.518 -1.121) 52.083 2.811 ( -1.982 -8.398 -2.222) 8.910 3.874 ( -20.843 -1.662 1.408) 20.956 4.556 ( 9.158 -0.203 -0.224) 9.163 4.987 ( -11.380 -7.069 -2.372) 13.605 5.243 ( 6.130 9.044 6.953) 12.951 5.336 ( 3.207 -1.549 1.755) 3.970 6.308 ( 11.758 -1.403 -7.750) 14.152 7.142 ( 4.262 1.455 3.962) 5.998 8.584 ( -2.149 -2.950 -1.690) 4.022 15.124 ( -18.162 -2.822 1.493) 18.441 15.679 ( 6.830 -3.870 2.181) 8.148 18.371 ( 5.650 0.838 0.034) 5.712 19.949 ( -0.679 1.658 -1.564) 2.378======================= Grid point 120 (53/175) =======================q-point: ( 0.04 -0.21 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.337 ( 5.282 7.281 -1.323) 9.092 2.746 ( 0.263 -10.922 2.559) 11.221 2.972 ( -21.538 -1.749 0.612) 21.617 3.930 ( -25.565 -6.048 -0.331) 26.273 4.104 ( 14.464 5.862 -5.524) 16.556 5.208 ( 22.269 -0.878 6.407) 23.189 5.669 ( 12.028 0.198 -0.836) 12.058 6.118 ( 15.867 -2.905 2.761) 16.366 6.641 ( 21.493 2.794 -7.330) 22.880 7.527 ( 8.262 1.237 3.298) 8.981 8.415 ( -3.522 -3.645 -1.192) 5.207 14.345 ( -18.253 -0.244 0.147) 18.256 15.822 ( -1.579 -7.334 2.374) 7.868 18.654 ( 6.025 0.248 0.011) 6.030 19.882 ( -0.879 2.418 -1.068) 2.786======================= Grid point 125 (54/175) =======================q-point: ( 0.04 0.62 -0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.261 ( 6.476 -3.051 4.249) 8.324 2.739 ( -2.317 7.152 -6.747) 10.102 3.414 ( -21.411 0.451 0.286) 21.418 3.540 ( 50.549 0.661 0.564) 50.556 4.364 ( -21.213 -4.467 -3.845) 22.016 4.815 ( 7.859 -3.589 -2.759) 9.070 5.344 ( 8.183 -9.986 5.185) 13.913 5.635 ( 16.409 4.856 4.475) 17.688 6.510 ( 13.277 -3.645 -8.639) 16.254 7.264 ( 6.974 -1.470 5.464) 8.981 8.279 ( -2.961 -20.759 -3.823) 21.315 14.748 ( -18.153 2.767 -0.299) 18.365 15.701 ( 1.805 -1.815 -1.203) 2.828 18.514 ( 7.199 -0.356 0.629) 7.236 19.986 ( -1.576 3.825 -0.335) 4.151======================= Grid point 126 (55/175) =======================q-point: ( 0.04 -0.21 0.54)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.524 ( -6.566 7.267 0.234) 9.797 2.620 ( -1.078 -0.988 2.287) 2.715 2.642 ( -7.117 4.315 -0.767) 8.358 3.369 ( -16.034 -2.845 -2.115) 16.422 4.375 ( 1.290 4.965 -6.391) 8.195 5.504 ( 12.206 -4.966 14.704) 19.745 5.800 ( 11.149 -8.950 -1.025) 14.334 6.287 ( 8.783 -4.684 -11.768) 15.413 7.224 ( 23.986 1.045 3.937) 24.330 7.697 ( 10.168 -1.039 -0.466) 10.232 8.111 ( -0.212 -20.538 -1.154) 20.571 14.085 ( -12.920 6.266 0.071) 14.360 15.694 ( -0.635 -2.726 0.401) 2.828 18.744 ( 3.066 -0.697 0.149) 3.148 19.907 ( -1.640 2.367 -0.396) 2.907======================= Grid point 130 (56/175) =======================q-point: ( 0.04 0.46 -0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.915 ( 3.953 -7.964 6.986) 11.307 2.278 ( 52.790 -5.971 4.719) 53.336 3.245 ( -2.464 14.886 -11.727) 19.110 3.886 ( -17.087 1.207 -3.057) 17.400 4.535 ( 7.858 -1.524 -1.080) 8.077 4.679 ( 3.555 -10.562 -5.754) 12.542 4.833 ( 1.698 -16.197 6.149) 17.408 5.535 ( -6.984 2.955 2.358) 7.942 6.234 ( 14.552 -6.857 -3.173) 16.396 7.013 ( 3.064 -4.991 2.282) 6.286 7.922 ( -1.414 -26.766 -6.343) 27.544 15.210 ( -17.017 3.783 -3.203) 17.724 15.725 ( 6.984 2.930 -7.932) 10.967 18.318 ( 5.926 -3.465 1.422) 7.010 20.109 ( -1.544 6.679 2.119) 7.175======================= Grid point 131 (57/175) =======================q-point: ( 0.04 0.62 -0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.286 ( 6.282 -6.095 6.219) 10.738 2.886 ( -7.763 10.349 -1.828) 13.066 3.166 ( -10.582 12.302 -4.154) 16.750 3.772 ( -16.349 -3.405 -7.573) 18.337 4.430 ( 19.762 4.905 -1.613) 20.426 4.857 ( 7.253 -9.059 6.741) 13.421 5.277 ( 14.227 -17.553 0.110) 22.595 6.029 ( 19.867 -6.610 -2.647) 21.104 6.738 ( 16.620 -3.568 -0.534) 17.007 7.323 ( 9.266 -10.548 3.089) 14.376 7.748 ( -0.466 -21.287 -5.177) 21.913 14.526 ( -14.577 8.720 0.146) 16.987 15.697 ( -0.110 -0.078 -3.734) 3.737 18.618 ( 5.486 -2.641 0.869) 6.150 20.024 ( -2.975 4.140 -0.065) 5.098======================= Grid point 136 (58/175) =======================q-point: ( 0.04 0.46 -0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.861 ( 6.754 -8.010 8.332) 13.387 3.068 ( 19.046 -3.481 5.330) 20.081 3.563 ( 20.966 4.737 -6.578) 22.478 3.724 ( -5.464 5.901 -3.251) 8.675 4.331 ( -4.825 -15.360 -5.098) 16.888 4.522 ( 0.544 -9.889 -0.993) 9.954 4.764 ( 9.354 -5.202 -5.589) 12.075 5.466 ( 9.616 -11.445 4.888) 15.727 6.377 ( 10.704 -5.845 -1.043) 12.240 6.920 ( 6.032 -12.688 -2.284) 14.233 7.472 ( 2.177 -13.841 -4.556) 14.733 14.986 ( -14.024 7.227 -0.140) 15.777 15.863 ( 1.669 1.808 -11.660) 11.917 18.367 ( 8.116 -6.476 1.099) 10.442 20.195 ( -4.317 6.872 1.842) 8.322======================= Grid point 141 (59/175) =======================q-point: ( 0.04 0.29 -0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.325 ( 6.221 -10.885 12.362) 17.607 1.845 ( 57.788 -7.507 7.035) 58.697 2.950 ( 1.877 -52.798 3.307) 52.935 4.037 ( -4.988 0.186 -2.875) 5.760 4.277 ( -1.934 0.479 -6.417) 6.719 4.416 ( 8.964 -5.687 -6.811) 12.613 4.722 ( 12.814 12.662 -2.477) 18.184 5.310 ( -15.717 -13.773 -7.099) 22.070 6.140 ( 9.504 -0.804 -2.245) 9.798 6.599 ( 4.619 -14.097 -2.542) 15.050 7.309 ( 1.077 -8.112 -4.576) 9.376 15.362 ( -11.950 2.559 -0.229) 12.224 16.153 ( 7.355 -2.345 -24.486) 25.674 17.992 ( 9.042 -12.170 -0.551) 15.172 20.384 ( -5.207 11.204 7.195) 14.298======================= Grid point 151 (60/175) =======================q-point: ( 0.08 -0.08 -0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 304Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.765 ( -17.497 0.000 0.000) 17.497 0.896 ( -20.445 0.000 0.000) 20.445 2.897 ( -62.514 0.000 0.000) 62.514 4.151 ( -8.028 0.000 0.000) 8.028 4.297 ( -1.279 0.000 0.000) 1.279 4.527 ( -0.670 0.000 0.000) 0.670 4.657 ( 24.161 -0.000 -0.000) 24.161 5.988 ( 5.490 -0.000 -0.000) 5.490 5.988 ( 0.518 -0.000 -0.000) 0.518 6.604 ( -12.308 0.000 0.000) 12.308 7.512 ( -11.322 0.000 0.000) 11.322 15.530 ( 0.122 -0.000 -0.000) 0.122 17.131 ( 13.156 -0.000 -0.000) 13.156 18.371 ( 3.074 -0.000 -0.000) 3.074 19.708 ( -0.760 0.000 0.000) 0.760======================= Grid point 152 (61/175) =======================q-point: ( 0.08 0.08 -0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.367 ( -0.000 -0.000 17.254) 17.254 0.367 ( -0.000 -0.000 17.254) 17.254 0.519 ( -0.000 -0.000 24.265) 24.265 3.974 ( -0.000 -0.000 0.537) 0.537 3.974 ( -0.000 -0.000 0.537) 0.537 4.485 ( 0.000 0.000 -3.301) 3.301 4.485 ( 0.000 0.000 -3.301) 3.301 5.278 ( 0.000 0.000 -0.574) 0.574 6.103 ( -0.000 -0.000 0.149) 0.149 6.103 ( -0.000 -0.000 0.149) 0.149 7.241 ( 0.000 0.000 -1.979) 1.979 15.534 ( -0.000 -0.000 0.076) 0.076 15.534 ( -0.000 -0.000 0.076) 0.076 17.434 ( -0.000 -0.000 3.468) 3.468 20.901 ( 0.000 0.000 -2.779) 2.779======================= Grid point 153 (62/175) =======================q-point: ( 0.08 0.25 -0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 482Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.033 ( 12.378 -0.000 10.048) 15.943 1.264 ( 11.313 -0.000 13.685) 17.756 2.942 ( 56.303 -0.000 2.640) 56.365 4.148 ( -0.694 0.000 -6.550) 6.587 4.173 ( 8.110 -0.000 0.998) 8.171 4.399 ( 0.692 0.000 -5.426) 5.470 4.561 ( -14.479 0.000 -5.366) 15.442 5.517 ( 19.544 0.000 -11.106) 22.479 5.997 ( -5.268 0.000 0.191) 5.272 6.557 ( 15.195 -0.000 -1.929) 15.317 7.301 ( 8.901 0.000 -5.341) 10.380 15.533 ( -0.147 -0.000 0.102) 0.179 16.027 ( 5.132 0.000 -26.034) 26.535 17.891 ( 12.952 -0.000 1.000) 12.991 20.441 ( -12.982 -0.000 6.481) 14.510======================= Grid point 154 (63/175) =======================q-point: ( 0.08 0.42 -0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.611 ( 7.337 -0.000 4.707) 8.717 1.874 ( 7.978 -0.000 7.233) 10.769 3.275 ( -15.110 0.000 -13.067) 19.976 4.188 ( 1.958 0.000 -1.370) 2.390 4.301 ( 0.583 0.000 -2.984) 3.041 4.641 ( 12.227 -0.000 -0.194) 12.229 4.826 ( 15.998 -0.000 5.616) 16.955 5.702 ( -9.066 0.000 0.103) 9.067 6.012 ( 11.415 -0.000 -3.444) 11.923 6.982 ( 4.633 -0.000 2.414) 5.225 7.937 ( 27.363 -0.000 -6.797) 28.195 15.514 ( -5.859 0.000 -11.943) 13.303 15.528 ( -0.167 0.000 0.054) 0.175 18.253 ( 3.641 -0.000 1.828) 4.074 20.125 ( -7.080 0.000 2.104) 7.386======================= Grid point 155 (64/175) =======================q-point: ( 0.08 -0.42 -0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 482Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.755 ( -2.333 0.000 -1.082) 2.572 2.079 ( -4.939 0.000 -0.835) 5.009 2.835 ( 8.580 -0.000 -3.042) 9.103 4.225 ( 0.572 -0.000 0.959) 1.117 4.317 ( 1.554 -0.000 0.182) 1.565 5.049 ( 0.594 -0.000 2.485) 2.555 5.213 ( -1.583 -0.000 6.264) 6.461 5.367 ( -0.503 0.000 -2.107) 2.166 6.159 ( 1.289 0.000 -7.011) 7.128 7.098 ( -1.491 -0.000 3.416) 3.727 8.607 ( 3.133 0.000 -1.749) 3.588 15.399 ( 7.199 -0.000 3.882) 8.179 15.524 ( -0.025 0.000 -0.006) 0.026 18.309 ( -1.047 0.000 0.052) 1.048 19.956 ( -1.702 0.000 -1.657) 2.375======================= Grid point 156 (65/175) =======================q-point: ( 0.08 -0.25 -0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.412 ( -11.391 0.000 -3.466) 11.907 1.640 ( -13.157 0.000 -3.200) 13.541 3.590 ( 24.472 -0.000 1.748) 24.534 4.255 ( -1.361 -0.000 1.349) 1.916 4.380 ( -0.366 -0.000 0.677) 0.770 4.705 ( -11.312 0.000 1.915) 11.473 4.821 ( -26.849 0.000 3.765) 27.112 5.676 ( 9.805 -0.000 -0.731) 9.832 5.990 ( -1.448 0.000 -2.696) 3.060 6.988 ( -6.751 0.000 1.376) 6.890 8.147 ( -20.211 0.000 2.773) 20.400 15.525 ( 0.117 -0.000 -0.033) 0.122 16.197 ( 18.366 -0.000 15.527) 24.050 18.250 ( -1.556 -0.000 1.666) 2.280 19.869 ( 1.613 0.000 -8.244) 8.400======================= Grid point 164 (66/175) =======================q-point: ( 0.08 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.324 ( 12.696 12.696 6.048) 18.946 2.689 ( 21.676 21.676 3.207) 30.822 3.159 ( 34.434 34.434 1.265) 48.713 3.970 ( -5.660 -5.660 -1.387) 8.124 4.341 ( -9.290 -9.290 -5.565) 14.268 4.761 ( 10.901 10.901 -4.648) 16.102 4.917 ( 12.900 12.900 6.276) 19.292 5.171 ( -12.751 -12.751 -8.129) 19.781 6.337 ( 2.664 2.664 -2.363) 4.447 6.816 ( 10.688 10.688 -1.967) 15.243 7.454 ( 5.461 5.461 -3.861) 8.634 15.137 ( -9.185 -9.185 0.205) 12.991 16.711 ( -5.825 -5.825 -21.057) 22.611 18.349 ( 8.876 8.876 -12.066) 17.411 19.981 ( -5.400 -5.400 17.010) 18.646======================= Grid point 165 (67/175) =======================q-point: ( 0.08 0.25 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 868Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.907 ( 9.666 7.346 4.507) 12.950 3.061 ( 2.764 16.830 1.613) 17.132 3.481 ( -14.875 10.300 -4.223) 18.579 3.684 ( -4.378 -2.212 -2.421) 5.470 4.576 ( 0.285 -1.659 -0.899) 1.908 4.679 ( 10.134 -10.602 -1.233) 14.718 5.062 ( 10.068 14.245 -5.276) 18.224 5.562 ( 5.542 19.059 1.523) 19.906 6.469 ( 4.383 8.595 4.704) 10.734 7.129 ( 5.718 8.160 -2.697) 10.322 7.979 ( 22.544 -3.176 -3.716) 23.068 14.873 ( -5.049 -18.981 -0.765) 19.656 16.035 ( -7.609 0.754 -12.641) 14.773 18.466 ( 2.698 8.276 -0.953) 8.756 19.985 ( -4.336 -2.187 5.651) 7.451======================= Grid point 166 (68/175) =======================q-point: ( 0.08 -0.58 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 444Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.244 ( 0.000 6.729 0.000) 6.729 2.750 ( 0.000 -4.481 0.000) 4.481 3.406 ( 0.000 -22.848 0.000) 22.848 3.530 ( 0.000 50.970 0.000) 50.970 4.443 ( 0.000 -20.605 0.000) 20.605 4.900 ( 0.000 1.012 0.000) 1.012 5.449 ( -0.000 22.888 -0.000) 22.888 5.458 ( 0.000 10.125 0.000) 10.125 6.661 ( 0.000 12.459 0.000) 12.459 7.202 ( 0.000 7.126 0.000) 7.126 8.541 ( 0.000 -3.837 0.000) 3.837 14.724 ( 0.000 -19.486 0.000) 19.486 15.735 ( 0.000 1.871 0.000) 1.871 18.512 ( 0.000 7.565 0.000) 7.565 19.945 ( 0.000 -1.280 0.000) 1.280======================= Grid point 170 (69/175) =======================q-point: ( 0.08 -0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 504Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.359 ( 7.096 16.505 0.000) 17.966 1.865 ( 55.867 9.738 -0.000) 56.709 3.851 ( -6.315 31.682 0.000) 32.305 4.115 ( -2.320 -25.538 -0.000) 25.643 4.133 ( -10.930 4.279 0.000) 11.738 4.673 ( 21.996 11.777 -0.000) 24.950 4.758 ( 14.403 10.154 -0.000) 17.622 5.486 ( -22.578 -6.296 0.000) 23.440 6.217 ( 10.222 -3.271 -0.000) 10.733 6.888 ( 5.713 10.091 0.000) 11.596 7.761 ( -3.438 17.063 0.000) 17.406 15.333 ( -16.203 -1.382 0.000) 16.261 16.798 ( -1.490 -16.920 -0.000) 16.986 18.408 ( 7.936 -2.966 -0.000) 8.472 19.731 ( 0.212 1.355 0.000) 1.371======================= Grid point 171 (70/175) =======================q-point: ( 0.08 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.808 ( 10.881 10.881 2.412) 15.575 3.177 ( 0.644 0.644 -2.853) 2.995 3.681 ( -7.904 -7.904 -3.526) 11.721 3.959 ( -5.017 -5.017 8.314) 10.931 4.381 ( 17.557 17.557 -5.039) 25.336 4.570 ( -8.178 -8.178 -0.273) 11.569 5.234 ( 11.502 11.502 -4.970) 17.009 5.772 ( 25.316 25.316 0.564) 35.806 6.399 ( 0.739 0.739 3.192) 3.359 7.221 ( 9.132 9.132 -1.695) 13.026 7.718 ( 7.425 7.425 -2.708) 10.844 14.710 ( -11.498 -11.498 0.253) 16.262 16.407 ( -8.463 -8.463 -11.670) 16.716 18.595 ( 4.048 4.048 -3.835) 6.891 19.852 ( -1.498 -1.498 7.893) 8.172======================= Grid point 172 (71/175) =======================q-point: ( 0.08 0.25 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.226 ( 7.426 6.433 2.574) 10.156 2.872 ( -7.996 -8.279 -4.776) 12.461 3.074 ( -11.245 -14.550 -2.285) 18.530 3.977 ( -1.036 -15.545 -0.636) 15.593 4.224 ( -0.746 9.992 8.018) 12.833 5.001 ( 4.957 10.776 -7.657) 14.118 5.581 ( 9.421 14.751 -0.556) 17.512 6.122 ( -2.630 30.505 -1.691) 30.665 6.739 ( 5.201 9.584 7.540) 13.257 7.409 ( 2.672 10.910 -3.331) 11.716 8.301 ( 14.784 -4.075 -0.872) 15.360 14.391 ( -4.515 -17.714 -0.152) 18.281 15.874 ( -6.114 -2.095 -6.304) 9.028 18.645 ( 0.767 6.082 -0.172) 6.133 19.901 ( -0.788 -1.306 2.583) 3.000======================= Grid point 173 (72/175) =======================q-point: ( 0.08 -0.58 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.299 ( -6.462 6.250 -4.381) 10.000 2.777 ( 8.261 -6.532 4.522) 11.461 3.023 ( 8.088 -17.094 2.290) 19.049 3.934 ( -0.784 -21.752 3.103) 21.986 4.360 ( 1.745 24.883 -2.908) 25.113 4.897 ( -3.979 1.237 0.470) 4.194 5.571 ( -11.005 15.388 0.433) 18.923 6.099 ( 2.224 31.742 0.790) 31.830 6.837 ( -4.426 8.812 -1.146) 9.928 7.371 ( -1.945 12.013 -0.500) 12.180 8.269 ( -17.195 -4.064 2.203) 17.805 14.388 ( 4.649 -17.149 0.079) 17.768 15.763 ( 1.959 -0.997 3.978) 4.545 18.645 ( -0.975 5.974 -0.124) 6.054 19.941 ( 2.265 -1.808 -1.178) 3.129======================= Grid point 174 (73/175) =======================q-point: ( 0.08 -0.42 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 474Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.884 ( -9.253 9.253 -4.933) 13.984 3.114 ( 3.154 -3.154 2.729) 5.229 3.606 ( 9.753 -9.753 3.757) 14.295 4.155 ( -2.574 2.574 -10.122) 10.757 4.224 ( -5.470 5.470 9.803) 12.488 4.562 ( -3.166 3.166 0.564) 4.513 5.111 ( -11.788 11.788 6.258) 17.807 5.787 ( -22.984 22.984 -0.768) 32.513 6.478 ( -4.067 4.067 -4.072) 7.047 7.171 ( -9.877 9.877 3.050) 14.298 7.644 ( -7.883 7.883 4.118) 11.885 14.717 ( 11.498 -11.498 -0.405) 16.265 16.121 ( 4.534 -4.534 14.280) 15.654 18.530 ( -5.907 5.907 1.988) 8.587 20.011 ( 4.220 -4.220 -6.346) 8.711======================= Grid point 176 (74/175) =======================q-point: ( 0.08 -0.08 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.816 ( 8.826 11.961 0.000) 14.864 3.018 ( 32.554 7.325 -0.000) 33.368 3.560 ( -2.246 -23.849 -0.000) 23.954 3.741 ( -9.956 -4.585 0.000) 10.960 4.483 ( 13.235 17.765 0.000) 22.153 4.829 ( -26.841 -8.386 0.000) 28.121 5.183 ( 16.044 6.850 -0.000) 17.445 5.590 ( 26.793 16.905 -0.000) 31.680 6.282 ( 4.057 -3.857 -0.000) 5.598 7.219 ( 8.821 7.078 -0.000) 11.310 8.057 ( -4.273 18.973 0.000) 19.448 14.889 ( -20.322 -4.281 0.000) 20.768 16.415 ( -3.160 -15.599 -0.000) 15.916 18.529 ( 8.090 -1.702 -0.000) 8.267 19.770 ( 0.264 1.942 0.000) 1.960======================= Grid point 177 (75/175) =======================q-point: ( 0.08 0.08 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.183 ( 7.211 7.211 0.764) 10.226 2.858 ( -12.274 -12.274 -3.177) 17.646 3.283 ( -10.210 -10.210 -5.234) 15.359 3.798 ( -17.307 -17.307 -1.869) 24.547 4.047 ( 5.440 5.440 11.864) 14.140 5.292 ( 15.212 15.212 -7.970) 22.941 5.677 ( 10.137 10.137 -3.005) 14.647 6.423 ( 0.774 0.774 9.209) 9.274 6.764 ( 21.790 21.790 -2.467) 30.914 7.554 ( 7.298 7.298 0.405) 10.328 8.039 ( 8.039 8.039 -1.973) 11.539 14.243 ( -10.933 -10.933 0.197) 15.463 16.067 ( -7.843 -7.843 -5.992) 12.606 18.717 ( 2.216 2.216 -0.697) 3.210 19.829 ( 0.064 0.064 2.980) 2.982======================= Grid point 178 (76/175) =======================q-point: ( 0.08 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 868Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.444 ( 4.728 -0.285 2.463) 5.339 2.544 ( 1.771 -15.949 -0.145) 16.047 2.672 ( -9.269 -0.111 -5.157) 10.607 3.449 ( -2.346 -21.297 0.158) 21.426 4.501 ( 3.256 6.482 13.373) 15.214 5.221 ( -0.814 7.059 -16.670) 18.121 5.932 ( -0.600 10.938 1.223) 11.023 6.588 ( -2.267 16.972 9.569) 19.615 7.095 ( 2.783 15.378 -4.483) 16.258 7.701 ( 0.554 15.980 0.093) 15.990 8.364 ( -1.907 -3.112 0.191) 3.655 14.018 ( 0.136 -13.598 -0.012) 13.598 15.732 ( -2.997 -2.204 -1.900) 4.177 18.749 ( 0.043 3.337 -0.021) 3.337 19.883 ( 0.925 -1.000 0.765) 1.563======================= Grid point 179 (77/175) =======================q-point: ( 0.08 -0.58 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.292 ( -6.095 6.095 -4.829) 9.880 2.710 ( 10.190 -10.190 2.391) 14.608 3.068 ( 11.305 -11.305 4.966) 16.741 3.632 ( 12.129 -12.129 6.083) 18.199 4.689 ( -6.388 6.388 -16.968) 19.223 4.805 ( -4.669 4.669 11.852) 13.567 5.617 ( -14.254 14.254 1.148) 20.191 6.551 ( -15.573 15.573 7.754) 23.349 6.845 ( -6.396 6.396 -9.451) 13.082 7.586 ( -12.774 12.774 -1.037) 18.095 7.886 ( -8.045 8.045 5.038) 12.443 14.255 ( 11.099 -11.099 -0.322) 15.699 15.773 ( 2.357 -2.357 5.584) 6.503 18.698 ( -3.126 3.126 -0.043) 4.421 19.948 ( 2.573 -2.573 -1.575) 3.965======================= Grid point 182 (78/175) =======================q-point: ( 0.08 -0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 504Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.181 ( 7.056 7.557 0.000) 10.339 3.045 ( -18.559 -4.858 0.000) 19.184 3.089 ( -0.778 -18.606 -0.000) 18.622 3.885 ( 11.510 7.167 -0.000) 13.559 4.094 ( -27.529 -8.355 0.000) 28.769 5.206 ( 26.554 8.785 -0.000) 27.970 5.607 ( 13.977 4.062 -0.000) 14.555 6.252 ( 1.546 -4.161 -0.000) 4.439 6.431 ( 32.103 7.694 -0.000) 33.012 7.507 ( 8.046 4.065 -0.000) 9.014 8.309 ( -3.455 12.113 0.000) 12.596 14.395 ( -18.414 -4.261 0.000) 18.900 16.058 ( -4.253 -11.582 -0.000) 12.339 18.654 ( 6.005 -0.305 -0.000) 6.013 19.817 ( 0.013 2.243 0.000) 2.243======================= Grid point 183 (79/175) =======================q-point: ( 0.08 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.353 ( 0.804 0.804 1.220) 1.668 2.366 ( -10.400 -10.400 -0.925) 14.736 2.939 ( -6.184 -6.184 -5.250) 10.200 3.226 ( -9.358 -9.358 -0.641) 13.250 4.244 ( 3.686 3.686 10.405) 11.638 5.675 ( 4.736 4.736 -17.064) 18.332 6.022 ( 6.086 6.086 0.999) 8.665 6.475 ( 1.649 1.649 14.762) 14.945 7.428 ( 9.979 9.979 -8.093) 16.269 7.829 ( 6.325 6.325 5.981) 10.760 8.329 ( 5.607 5.607 -2.042) 8.189 13.870 ( -6.843 -6.843 0.074) 9.678 15.804 ( -4.734 -4.734 -2.590) 7.179 18.784 ( 1.095 1.095 -0.057) 1.550 19.840 ( 0.356 0.356 1.014) 1.132======================= Grid point 184 (80/175) =======================q-point: ( 0.08 -0.75 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 474Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.309 ( 7.792 -7.792 -0.077) 11.020 2.562 ( 7.390 -7.390 5.025) 11.596 2.597 ( -3.527 3.527 -5.996) 7.799 3.176 ( 6.473 -6.473 0.566) 9.171 4.599 ( 0.020 -0.020 14.055) 14.055 5.280 ( -3.887 3.887 -18.930) 19.712 6.032 ( -7.319 7.319 1.684) 10.486 6.726 ( -5.730 5.730 13.944) 16.128 7.297 ( -4.410 4.410 -10.892) 12.552 8.037 ( -4.961 4.961 6.806) 9.775 8.159 ( -10.510 10.510 -3.585) 15.289 13.877 ( 7.120 -7.120 -0.080) 10.069 15.677 ( 0.234 -0.234 -0.272) 0.428 18.783 ( -1.146 1.146 -0.077) 1.622 19.884 ( 1.189 -1.189 0.242) 1.699======================= Grid point 187 (81/175) =======================q-point: ( 0.08 -0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.924 ( 4.458 9.891 -1.765) 10.992 2.256 ( 51.123 7.022 -2.144) 51.647 3.111 ( -1.030 -20.350 0.357) 20.379 3.961 ( -18.434 -2.749 1.746) 18.719 4.534 ( 7.094 2.512 -0.493) 7.542 5.028 ( 4.553 7.546 2.295) 9.107 5.168 ( -13.337 -1.486 1.882) 13.550 5.413 ( 9.691 6.243 3.999) 12.201 6.151 ( 10.235 -1.748 -7.684) 12.917 7.157 ( 5.247 4.462 2.730) 7.409 8.463 ( -2.596 12.164 0.032) 12.438 15.239 ( -20.524 -3.514 1.307) 20.863 15.958 ( 7.042 -13.937 7.206) 17.197 18.347 ( 6.373 0.866 0.050) 6.432 19.864 ( -0.345 1.341 -3.751) 3.998======================= Grid point 188 (82/175) =======================q-point: ( 0.08 -0.08 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.384 ( 0.512 4.679 0.000) 4.707 2.563 ( -18.669 -1.629 0.000) 18.740 2.816 ( 2.411 -9.356 -0.000) 9.662 3.446 ( -20.130 -5.463 0.000) 20.858 4.175 ( 2.880 6.721 0.000) 7.312 5.759 ( 17.703 0.360 -0.000) 17.706 5.890 ( 10.411 -1.064 -0.000) 10.465 6.196 ( 1.269 -3.648 -0.000) 3.862 7.205 ( 30.818 3.836 -0.000) 31.056 7.698 ( 5.508 0.958 -0.000) 5.591 8.358 ( -0.500 -3.748 -0.000) 3.781 14.018 ( -13.698 0.276 0.000) 13.701 15.798 ( -2.944 -6.286 -0.000) 6.941 18.749 ( 3.359 0.086 -0.000) 3.360 19.856 ( -0.599 2.049 0.000) 2.134======================= Grid point 189 (83/175) =======================q-point: ( 0.08 0.08 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.134 ( -0.000 -0.000 -0.036) 0.036 2.329 ( -0.000 -0.000 2.634) 2.634 2.809 ( -0.000 -0.000 -5.315) 5.315 3.058 ( -0.000 -0.000 -1.107) 1.107 4.322 ( -0.000 -0.000 9.947) 9.947 5.760 ( -0.000 -0.000 -18.899) 18.899 6.145 ( -0.000 -0.000 1.598) 1.598 6.518 ( -0.000 -0.000 16.253) 16.253 7.609 ( -0.000 -0.000 -10.115) 10.115 7.985 ( -0.000 -0.000 8.048) 8.048 8.449 ( -0.000 -0.000 -2.231) 2.231 13.726 ( -0.000 -0.000 0.009) 0.009 15.705 ( -0.000 -0.000 -1.420) 1.420 18.806 ( -0.000 -0.000 -0.039) 0.039 19.849 ( -0.000 -0.000 0.536) 0.536======================= Grid point 195 (84/175) =======================q-point: ( 0.08 -0.25 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.212 ( 6.403 7.506 -1.152) 9.933 2.751 ( -0.606 -12.029 0.364) 12.050 3.316 ( 9.847 4.622 -2.396) 11.139 3.597 ( 13.899 -1.599 1.659) 14.089 4.461 ( -24.195 -7.789 0.606) 25.425 4.811 ( 12.725 -0.715 -2.260) 12.944 5.435 ( 10.498 3.855 -0.590) 11.199 5.776 ( 15.933 0.445 12.555) 20.290 6.328 ( 11.673 -1.022 -12.432) 17.084 7.361 ( 7.867 1.818 3.752) 8.903 8.488 ( -3.394 -4.409 -1.590) 5.787 14.744 ( -20.516 -1.687 0.530) 20.592 15.824 ( 1.813 -8.402 2.675) 9.002 18.512 ( 7.545 0.757 0.013) 7.583 19.899 ( -0.789 2.951 -1.388) 3.355======================= Grid point 196 (85/175) =======================q-point: ( 0.08 -0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 276Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.338 ( -9.236 9.236 0.000) 13.062 2.428 ( -5.995 5.995 0.000) 8.478 2.760 ( 4.234 -4.234 -0.000) 5.988 3.165 ( -3.509 3.509 0.000) 4.962 4.273 ( -2.768 2.768 0.000) 3.915 5.946 ( 6.980 -6.980 -0.000) 9.871 5.977 ( 7.275 -7.275 -0.000) 10.288 6.170 ( 2.351 -2.351 -0.000) 3.324 7.649 ( 7.538 -7.538 -0.000) 10.660 7.764 ( 2.314 -2.314 -0.000) 3.272 8.236 ( 11.263 -11.263 -0.000) 15.929 13.878 ( -7.205 7.205 0.000) 10.189 15.701 ( 0.921 -0.921 -0.000) 1.303 18.786 ( 1.045 -1.045 -0.000) 1.477 19.871 ( -1.402 1.402 0.000) 1.982======================= Grid point 201 (86/175) =======================q-point: ( 0.08 0.58 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.151 ( 4.040 -2.330 3.902) 6.081 2.414 ( 53.028 -0.920 1.121) 53.048 2.782 ( -1.343 5.648 -9.011) 10.719 3.847 ( -20.646 -0.966 -0.190) 20.669 4.540 ( 9.409 -1.438 -0.974) 9.568 4.798 ( -9.035 -10.693 -3.746) 14.491 5.221 ( 4.503 -7.086 8.795) 12.159 5.456 ( 0.619 8.290 1.811) 8.508 6.244 ( 12.446 -4.910 -8.219) 15.703 7.150 ( 4.012 -0.839 4.808) 6.318 8.327 ( -1.689 -21.607 -4.311) 22.098 15.100 ( -15.774 0.671 -0.985) 15.819 15.629 ( 5.459 -1.277 -0.914) 5.681 18.380 ( 5.353 -0.084 1.009) 5.448 20.011 ( -0.914 4.363 -0.496) 4.485======================= Grid point 202 (87/175) =======================q-point: ( 0.08 -0.25 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.471 ( 6.840 2.059 1.687) 7.340 2.619 ( -0.712 2.550 -1.322) 2.959 2.987 ( -20.221 3.187 0.195) 20.472 3.787 ( -23.531 -7.426 -2.700) 24.822 4.244 ( 15.107 7.216 -3.275) 17.060 5.133 ( 22.858 -6.146 5.044) 24.202 5.583 ( 9.575 -8.656 1.522) 12.997 6.063 ( 13.082 -3.087 -1.004) 13.479 6.685 ( 24.371 1.740 -4.510) 24.846 7.525 ( 7.688 -1.641 3.843) 8.750 8.149 ( -2.659 -21.932 -2.635) 22.249 14.389 ( -16.709 4.610 0.072) 17.333 15.707 ( -0.317 -4.140 0.243) 4.159 18.657 ( 5.548 -0.186 0.277) 5.558 19.941 ( -1.655 3.339 -0.532) 3.764======================= Grid point 207 (88/175) =======================q-point: ( 0.08 0.58 -0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 868Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.160 ( 5.856 -6.027 6.505) 10.627 2.970 ( -1.399 13.557 -6.916) 15.284 3.398 ( 6.906 -1.043 2.233) 7.332 3.583 ( 25.767 3.301 -1.446) 26.017 4.265 ( -14.943 -5.324 -7.956) 17.746 4.735 ( 7.159 -4.017 -2.719) 8.647 5.071 ( 5.774 -17.712 6.407) 19.700 5.678 ( 12.439 -1.431 3.660) 13.045 6.420 ( 14.848 -4.786 -6.518) 16.907 7.182 ( 5.470 -7.867 5.190) 10.897 7.764 ( -0.958 -26.305 -6.241) 27.052 14.839 ( -15.842 6.000 -0.603) 16.951 15.684 ( 1.716 -0.166 -4.001) 4.357 18.488 ( 6.986 -2.482 1.486) 7.561 20.080 ( -2.468 5.352 -0.386) 5.906======================= Grid point 208 (89/175) =======================q-point: ( 0.08 0.75 -0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.517 ( 5.418 -5.418 4.166) 8.721 2.708 ( -10.200 10.200 2.108) 14.579 2.866 ( -11.589 11.589 -4.506) 16.998 3.374 ( -5.446 5.446 -4.458) 8.899 4.455 ( -2.305 2.305 -4.460) 5.524 5.350 ( 11.399 -11.399 13.064) 20.749 5.554 ( 14.488 -14.488 -1.347) 20.533 6.159 ( 7.984 -7.984 -9.690) 14.879 7.157 ( 11.702 -11.702 4.919) 17.265 7.622 ( 16.900 -16.900 0.502) 23.905 7.676 ( 5.560 -5.560 -3.989) 8.816 14.265 ( -11.236 11.236 0.127) 15.891 15.659 ( 0.889 -0.889 -0.654) 1.418 18.713 ( 2.541 -2.541 0.411) 3.618 19.959 ( -2.719 2.719 -0.379) 3.863======================= Grid point 212 (90/175) =======================q-point: ( 0.08 0.42 -0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.747 ( 4.203 -8.318 9.502) 13.310 2.142 ( 54.149 -7.152 6.385) 54.991 3.477 ( -2.899 3.001 -9.534) 10.407 3.907 ( -10.332 0.835 -4.127) 11.157 4.378 ( 1.247 -18.032 -2.021) 18.188 4.461 ( 4.746 -12.754 -1.410) 13.681 4.571 ( 8.615 -0.381 0.356) 8.631 5.494 ( -10.475 -7.867 0.771) 13.123 6.121 ( 14.179 -3.099 -3.091) 14.839 6.841 ( 2.180 -12.664 -0.030) 12.850 7.446 ( 0.604 -17.347 -6.292) 18.462 15.284 ( -14.855 3.468 -2.053) 15.392 15.779 ( 6.866 1.933 -11.296) 13.360 18.211 ( 6.355 -7.093 2.259) 9.788 20.266 ( -2.534 8.469 1.364) 8.945======================= Grid point 213 (91/175) =======================q-point: ( 0.08 0.58 -0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 474Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.158 ( 6.403 -6.403 7.036) 11.467 3.080 ( -8.496 8.496 1.310) 12.086 3.426 ( -10.482 10.482 -4.773) 15.573 3.758 ( -2.966 2.966 -10.160) 10.992 4.511 ( 5.608 -5.608 -1.741) 8.120 4.553 ( 16.215 -16.215 7.887) 24.251 4.897 ( 16.426 -16.426 -3.746) 23.530 5.811 ( 13.631 -13.631 0.330) 19.280 6.610 ( 10.529 -10.529 1.904) 15.011 7.022 ( 12.901 -12.901 -3.536) 18.584 7.489 ( 6.622 -6.622 -2.700) 9.747 14.733 ( -11.497 11.497 0.316) 16.262 15.699 ( 0.028 -0.028 -5.416) 5.416 18.537 ( 5.363 -5.363 1.576) 7.746 20.112 ( -4.382 4.382 -0.548) 6.221======================= Grid point 218 (92/175) =======================q-point: ( 0.08 0.42 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.705 ( 7.067 -7.067 10.467) 14.472 2.925 ( 17.850 -17.850 7.502) 26.335 3.266 ( 29.295 -29.295 4.000) 41.623 3.863 ( -6.153 6.153 -3.639) 9.432 4.071 ( 1.258 -1.258 -6.381) 6.624 4.393 ( 5.802 -5.802 -12.177) 14.684 4.731 ( 1.171 -1.171 -9.141) 9.290 5.237 ( 7.285 -7.285 7.920) 12.995 6.264 ( 6.122 -6.122 -0.821) 8.696 6.668 ( 10.143 -10.143 -4.805) 15.127 7.297 ( 5.099 -5.099 -2.777) 7.728 15.150 ( -9.059 9.059 0.339) 12.815 15.868 ( 1.634 -1.634 -12.956) 13.160 18.207 ( 8.866 -8.866 2.240) 12.738 20.332 ( -6.337 6.337 0.604) 8.982======================= Grid point 223 (93/175) =======================q-point: ( 0.08 0.25 -0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 474Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.136 ( 7.193 -7.193 16.447) 19.339 1.670 ( 31.674 -31.674 7.864) 45.479 1.790 ( 35.370 -35.370 7.194) 50.536 4.019 ( 0.738 -0.738 -0.850) 1.345 4.266 ( 7.652 -7.652 -6.089) 12.416 4.327 ( -2.754 2.754 -6.845) 7.876 4.875 ( 12.933 -12.933 -21.892) 28.527 5.079 ( -5.957 5.957 4.085) 9.363 6.120 ( 1.919 -1.919 -0.581) 2.775 6.342 ( 9.424 -9.424 -2.134) 13.497 7.216 ( 1.980 -1.980 -3.256) 4.295 15.434 ( -4.977 4.977 0.191) 7.041 15.994 ( 12.766 -12.766 -21.977) 28.441 17.750 ( 10.028 -10.028 3.159) 14.529 20.597 ( -8.760 8.760 2.982) 12.743======================= Grid point 227 (94/175) =======================q-point: ( 0.12 -0.12 -0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 276Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.097 ( -15.133 0.000 0.000) 15.133 1.284 ( -17.622 0.000 0.000) 17.622 3.985 ( -40.251 0.000 0.000) 40.251 4.138 ( 26.447 -0.000 -0.000) 26.447 4.314 ( -6.818 0.000 0.000) 6.818 4.356 ( -8.093 0.000 0.000) 8.093 4.567 ( -4.187 0.000 0.000) 4.187 5.851 ( 7.943 -0.000 -0.000) 7.943 5.978 ( 0.656 -0.000 -0.000) 0.656 6.830 ( -9.906 0.000 0.000) 9.906 7.802 ( -17.062 0.000 0.000) 17.062 15.528 ( 0.137 -0.000 -0.000) 0.137 16.802 ( 19.002 -0.000 -0.000) 19.002 18.312 ( 2.545 -0.000 -0.000) 2.545 19.729 ( -1.399 0.000 0.000) 1.399======================= Grid point 229 (95/175) =======================q-point: ( 0.12 0.21 -0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.808 ( 8.978 -0.000 13.376) 16.110 1.066 ( 7.599 -0.000 18.575) 20.069 1.686 ( 64.454 -0.000 7.702) 64.913 4.039 ( 4.690 -0.000 0.959) 4.787 4.118 ( 4.203 0.000 -5.122) 6.626 4.392 ( 0.164 0.000 -5.486) 5.489 4.644 ( 14.937 0.000 -17.370) 22.909 5.202 ( 1.947 -0.000 -0.444) 1.997 6.078 ( -2.697 0.000 0.074) 2.698 6.255 ( 12.926 -0.000 -1.245) 12.985 7.200 ( 2.087 0.000 -3.388) 3.979 15.535 ( -0.085 -0.000 0.120) 0.147 15.780 ( 17.540 0.000 -15.757) 23.578 17.641 ( 9.876 -0.000 5.044) 11.089 20.695 ( -10.809 0.000 -0.101) 10.809======================= Grid point 230 (96/175) =======================q-point: ( 0.12 0.38 -0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.438 ( 9.533 -0.000 6.996) 11.824 1.707 ( 8.322 -0.000 9.983) 12.997 3.517 ( -3.075 0.000 -12.276) 12.655 4.070 ( 11.174 -0.000 -2.290) 11.406 4.288 ( 0.739 0.000 -3.805) 3.876 4.401 ( 11.055 -0.000 -0.280) 11.058 4.497 ( 11.117 -0.000 6.312) 12.784 5.721 ( 16.872 -0.000 -5.665) 17.798 5.870 ( -7.362 0.000 -0.034) 7.362 6.820 ( 12.252 -0.000 0.580) 12.265 7.441 ( 18.586 -0.000 -7.122) 19.904 15.531 ( -0.195 0.000 0.082) 0.211 15.616 ( -3.690 0.000 -14.091) 14.566 18.141 ( 7.400 -0.000 2.891) 7.944 20.292 ( -9.083 0.000 1.144) 9.154======================= Grid point 231 (97/175) =======================q-point: ( 0.12 0.54 -0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.762 ( 1.621 -0.000 0.989) 1.899 2.109 ( 2.072 -0.000 3.773) 4.305 2.797 ( -5.023 0.000 -9.820) 11.030 4.205 ( 1.527 -0.000 -0.170) 1.537 4.281 ( 1.935 0.000 -1.226) 2.291 4.893 ( 11.332 -0.000 1.183) 11.393 5.172 ( 5.528 -0.000 7.681) 9.464 5.504 ( -9.561 0.000 -0.852) 9.599 6.084 ( 6.236 0.000 -7.504) 9.757 7.108 ( 0.631 -0.000 4.354) 4.400 8.345 ( 21.923 -0.000 -4.495) 22.379 15.313 ( 1.309 0.000 -2.096) 2.471 15.525 ( -0.121 0.000 0.017) 0.123 18.322 ( -0.027 -0.000 1.200) 1.200 20.021 ( -4.549 0.000 -0.563) 4.584======================= Grid point 232 (98/175) =======================q-point: ( 0.12 -0.29 -0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.609 ( -7.903 0.000 -2.251) 8.218 1.877 ( -10.170 0.000 -1.927) 10.351 3.123 ( 20.771 -0.000 -0.411) 20.775 4.261 ( 0.420 -0.000 1.179) 1.251 4.364 ( 1.602 -0.000 0.693) 1.746 4.950 ( -12.094 0.000 2.049) 12.266 5.227 ( -13.356 -0.000 7.188) 15.167 5.464 ( 10.832 -0.000 -1.455) 10.929 6.001 ( 0.291 0.000 -7.140) 7.145 7.102 ( -4.482 -0.000 2.327) 5.050 8.490 ( -11.850 0.000 0.096) 11.850 15.524 ( 0.050 -0.000 -0.019) 0.053 15.816 ( 18.309 -0.000 9.194) 20.488 18.277 ( -1.366 0.000 -0.078) 1.368 19.868 ( -1.342 0.000 -3.967) 4.187======================= Grid point 247 (99/175) =======================q-point: ( 0.12 0.21 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.065 ( 8.435 7.871 3.403) 12.029 3.009 ( -6.142 -10.336 -4.451) 12.820 3.361 ( -14.532 -9.238 -4.297) 17.748 4.024 ( -4.917 2.887 1.354) 5.860 4.258 ( -1.941 -8.272 4.194) 9.475 4.822 ( 13.057 13.156 -4.160) 18.997 5.355 ( 12.042 14.482 -3.677) 19.190 6.106 ( 6.657 31.149 -1.493) 31.887 6.596 ( 7.816 4.162 7.104) 11.352 7.330 ( 5.457 11.479 -2.447) 12.943 7.928 ( 18.971 -1.243 -3.177) 19.275 14.519 ( -8.032 -15.549 0.157) 17.502 16.005 ( -6.475 -3.335 -10.430) 12.722 18.614 ( 2.590 5.945 -0.962) 6.556 19.938 ( -2.836 -2.277 4.532) 5.810======================= Grid point 248 (100/175) =======================q-point: ( 0.12 -0.62 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 444Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.387 ( 0.000 6.836 0.000) 6.836 2.660 ( 0.000 -4.148 0.000) 4.148 2.946 ( 0.000 -21.962 0.000) 21.962 3.945 ( 0.000 -25.855 0.000) 25.855 4.340 ( 0.000 28.113 0.000) 28.113 4.936 ( 0.000 1.417 -0.000) 1.417 5.699 ( -0.000 12.699 0.000) 12.699 6.057 ( 0.000 34.998 0.000) 34.998 6.883 ( 0.000 9.183 0.000) 9.183 7.390 ( 0.000 11.729 0.000) 11.729 8.454 ( 0.000 -4.477 0.000) 4.477 14.340 ( 0.000 -17.827 0.000) 17.827 15.742 ( 0.000 -0.908 0.000) 0.908 18.654 ( 0.000 6.014 0.000) 6.014 19.918 ( 0.000 -1.385 0.000) 1.385======================= Grid point 252 (101/175) =======================q-point: ( 0.12 -0.12 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 504Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.665 ( 5.540 13.509 0.000) 14.601 2.061 ( 52.412 9.270 -0.000) 53.225 3.593 ( -1.022 -25.316 -0.000) 25.337 4.028 ( -15.447 -1.380 0.000) 15.509 4.395 ( -1.565 11.402 0.000) 11.509 4.866 ( 13.974 8.943 -0.000) 16.591 5.123 ( 19.252 21.185 0.000) 28.626 5.344 ( -23.129 -7.819 0.000) 24.415 6.143 ( 9.856 -4.051 -0.000) 10.656 7.065 ( 5.707 7.342 0.000) 9.299 8.140 ( -3.348 18.923 0.000) 19.217 15.302 ( -18.621 -1.839 0.000) 18.712 16.422 ( 2.301 -19.468 -0.000) 19.604 18.360 ( 7.446 -1.579 -0.000) 7.612 19.767 ( 0.093 2.170 0.000) 2.172======================= Grid point 254 (102/175) =======================q-point: ( 0.12 0.21 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.336 ( 5.415 4.234 2.406) 7.283 2.600 ( -6.219 -15.240 -2.556) 16.657 2.913 ( -13.685 -4.302 -5.355) 15.312 3.527 ( -6.027 -21.110 -1.797) 22.027 4.431 ( 3.662 6.711 15.211) 17.024 5.195 ( 3.579 7.526 -15.750) 17.819 5.854 ( 7.828 11.854 0.448) 14.213 6.629 ( -1.615 14.657 9.195) 17.378 6.984 ( 9.001 15.085 -4.022) 18.021 7.676 ( 2.238 15.588 0.983) 15.779 8.235 ( 12.926 -1.824 -1.804) 13.178 14.077 ( -5.812 -12.998 0.145) 14.239 15.813 ( -4.788 -3.585 -4.777) 7.654 18.740 ( 0.942 3.236 -0.129) 3.373 19.877 ( -0.380 -0.934 1.836) 2.095======================= Grid point 255 (103/175) =======================q-point: ( 0.12 -0.62 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.409 ( -5.519 4.399 -4.501) 8.370 2.553 ( 4.767 -13.825 1.753) 14.729 2.804 ( 13.352 -5.992 5.040) 15.478 3.482 ( 3.527 -19.839 2.533) 20.308 4.731 ( -0.367 12.140 -7.279) 14.160 4.913 ( -4.079 0.517 4.894) 6.392 5.854 ( -8.608 12.252 0.576) 14.985 6.698 ( -1.725 23.289 4.329) 23.751 6.976 ( -5.275 4.994 -4.952) 8.791 7.695 ( -1.063 19.821 -0.712) 19.862 8.192 ( -15.806 -3.336 2.297) 16.317 14.080 ( 6.011 -12.929 -0.157) 14.259 15.729 ( 1.756 -2.075 2.960) 4.019 18.739 ( -1.076 3.265 -0.032) 3.437 19.907 ( 1.448 -1.507 -0.881) 2.268======================= Grid point 258 (104/175) =======================q-point: ( 0.12 -0.12 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 504Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.031 ( 7.271 9.225 0.000) 11.746 3.102 ( -0.600 -20.464 -0.000) 20.473 3.164 ( 26.026 6.839 -0.000) 26.910 3.661 ( -5.561 -3.183 0.000) 6.408 4.656 ( -27.172 -8.806 0.000) 28.563 4.725 ( 16.323 6.769 -0.000) 17.671 5.316 ( 14.159 6.329 -0.000) 15.509 5.868 ( 23.115 10.434 -0.000) 25.361 6.191 ( 4.702 -5.031 -0.000) 6.886 7.336 ( 8.419 4.499 -0.000) 9.545 8.390 ( -4.133 11.857 0.000) 12.557 14.809 ( -21.882 -3.611 0.000) 22.178 16.106 ( 0.038 -14.296 -0.000) 14.296 18.506 ( 8.199 -0.395 -0.000) 8.209 19.818 ( -0.106 2.780 0.000) 2.782======================= Grid point 260 (105/175) =======================q-point: ( 0.12 0.21 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.238 ( -0.858 -10.098 -0.332) 10.140 2.442 ( 3.685 -2.397 4.297) 6.147 2.681 ( -5.244 -0.040 -6.532) 8.377 3.124 ( -0.522 -9.943 -0.668) 9.979 4.579 ( 1.825 1.998 15.438) 15.673 5.326 ( -0.593 3.318 -19.039) 19.335 6.113 ( -0.397 6.484 1.473) 6.661 6.792 ( -1.209 5.183 14.268) 15.228 7.323 ( 1.451 6.556 -10.912) 12.813 8.032 ( 1.531 12.664 5.301) 13.814 8.337 ( -2.078 1.264 -2.617) 3.573 13.802 ( 0.114 -7.395 0.011) 7.396 15.690 ( -1.590 -1.650 -1.548) 2.765 18.793 ( 0.021 1.241 -0.033) 1.241 19.867 ( 0.487 -0.555 0.589) 0.945======================= Grid point 264 (106/175) =======================q-point: ( 0.12 -0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 504Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.322 ( 5.203 6.905 0.000) 8.646 2.776 ( 1.446 -11.845 -0.000) 11.933 2.978 ( -21.401 -1.491 0.000) 21.453 3.927 ( -26.186 -8.242 0.000) 27.452 4.043 ( 12.651 8.128 -0.000) 15.037 5.278 ( 28.404 -1.223 -0.000) 28.431 5.659 ( 11.847 0.740 -0.000) 11.870 6.158 ( 2.691 -5.041 -0.000) 5.714 6.550 ( 30.529 4.661 -0.000) 30.883 7.564 ( 7.560 1.495 -0.000) 7.706 8.401 ( -3.178 -4.275 -0.000) 5.327 14.347 ( -18.385 -0.270 0.000) 18.387 15.850 ( -1.828 -8.663 -0.000) 8.853 18.654 ( 6.028 0.286 -0.000) 6.035 19.870 ( -0.698 2.919 0.000) 3.001======================= Grid point 270 (107/175) =======================q-point: ( 0.12 -0.29 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.100 ( 4.171 7.452 -1.158) 8.618 2.372 ( 51.694 4.251 -1.090) 51.880 2.767 ( -0.475 -12.867 -1.664) 12.982 3.904 ( -19.970 -2.810 1.180) 20.201 4.551 ( 9.924 -0.511 -0.212) 9.939 4.959 ( -17.273 -9.656 -0.540) 19.796 5.279 ( 3.453 8.663 -0.744) 9.356 5.505 ( 10.319 1.992 11.195) 15.355 6.108 ( 10.141 -2.672 -10.684) 14.971 7.225 ( 5.063 2.235 3.323) 6.455 8.545 ( -2.021 -5.149 -1.766) 5.807 15.155 ( -19.401 -4.271 1.261) 19.906 15.732 ( 7.616 -7.994 2.501) 11.321 18.371 ( 5.616 1.489 0.037) 5.810 19.912 ( -0.468 3.281 -1.649) 3.702======================= Grid point 271 (108/175) =======================q-point: ( 0.12 -0.12 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 504Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.528 ( -2.167 9.909 0.000) 10.143 2.607 ( -16.726 5.941 0.000) 17.749 2.672 ( 4.347 -5.587 -0.000) 7.079 3.346 ( -15.180 -4.081 0.000) 15.719 4.307 ( 0.064 6.060 0.000) 6.061 5.689 ( 18.940 -6.508 -0.000) 20.027 5.803 ( 9.430 -8.142 -0.000) 12.458 6.118 ( 2.881 -4.091 -0.000) 5.004 7.267 ( 28.947 2.064 -0.000) 29.020 7.690 ( 4.922 -1.699 -0.000) 5.207 8.099 ( 1.460 -21.086 -0.000) 21.137 14.086 ( -12.932 6.295 0.000) 14.383 15.700 ( -0.504 -3.406 -0.000) 3.443 18.746 ( 3.012 -0.580 -0.000) 3.067 19.902 ( -1.592 2.461 0.000) 2.931======================= Grid point 276 (109/175) =======================q-point: ( 0.12 -0.29 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.326 ( 6.939 1.769 1.636) 7.345 2.626 ( -0.190 2.028 -3.489) 4.040 3.396 ( -11.898 3.114 -1.239) 12.361 3.578 ( 40.444 -0.322 2.171) 40.504 4.294 ( -23.637 -8.523 -2.632) 25.265 4.764 ( 12.025 -3.573 -1.923) 12.691 5.424 ( 5.739 -5.613 2.198) 8.323 5.784 ( 13.467 0.454 9.503) 16.489 6.298 ( 14.831 -1.752 -11.153) 18.639 7.372 ( 7.215 -0.841 4.288) 8.435 8.203 ( -2.459 -23.084 -3.123) 23.423 14.746 ( -17.929 2.126 0.046) 18.055 15.695 ( 1.797 -4.523 0.206) 4.871 18.527 ( 6.873 0.419 0.484) 6.903 19.972 ( -1.355 4.142 -0.733) 4.420======================= Grid point 281 (110/175) =======================q-point: ( 0.12 0.54 -0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.060 ( 3.685 -5.768 6.653) 9.546 2.363 ( 53.985 -3.931 3.251) 54.226 2.996 ( -0.235 14.041 -11.391) 18.082 3.835 ( -18.005 -0.242 -1.820) 18.098 4.490 ( 5.880 -4.165 -2.470) 7.617 4.577 ( -2.333 -10.212 -4.055) 11.233 5.007 ( 1.795 -14.461 9.380) 17.330 5.579 ( -3.019 2.620 1.997) 4.469 6.122 ( 14.536 -6.251 -7.220) 17.393 7.093 ( 3.198 -5.676 5.059) 8.249 7.781 ( -0.657 -29.046 -7.037) 29.893 15.147 ( -13.831 3.692 -2.506) 14.533 15.618 ( 4.811 0.062 -2.918) 5.627 18.357 ( 5.245 -2.441 2.176) 6.181 20.120 ( -1.397 6.190 -0.674) 6.381======================= Grid point 282 (111/175) =======================q-point: ( 0.12 0.71 -0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.399 ( 6.121 -5.429 4.236) 9.213 2.850 ( -1.853 15.260 -1.596) 15.454 3.105 ( -14.315 8.627 -1.670) 16.797 3.642 ( -19.213 -6.323 -4.565) 20.736 4.386 ( 14.611 6.593 -1.934) 16.146 4.970 ( 22.555 -9.782 3.323) 24.808 5.308 ( 8.707 -19.184 2.626) 21.231 5.970 ( 10.274 -6.319 -2.765) 12.375 6.712 ( 25.443 0.554 -1.427) 25.489 7.410 ( 5.475 -15.349 4.996) 17.045 7.636 ( 0.911 -20.285 -5.507) 21.039 14.528 ( -14.332 8.869 0.090) 16.855 15.648 ( 0.445 -1.810 -1.235) 2.236 18.637 ( 4.993 -2.000 0.758) 5.432 20.014 ( -2.652 3.824 -0.601) 4.692======================= Grid point 287 (112/175) =======================q-point: ( 0.12 0.54 -0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.032 ( 5.713 -6.332 7.766) 11.534 3.170 ( 7.026 2.740 3.830) 8.458 3.448 ( 24.669 7.543 -3.735) 26.065 3.664 ( 3.231 4.480 -2.235) 5.959 4.148 ( -4.689 -6.449 -9.681) 12.542 4.577 ( 2.221 -31.048 3.164) 31.288 4.657 ( 6.157 -3.877 -4.231) 8.417 5.566 ( 8.419 -8.748 4.699) 13.019 6.336 ( 14.530 -3.369 -2.692) 15.157 6.883 ( 2.907 -19.465 -1.265) 19.721 7.389 ( 3.850 -10.083 -3.328) 11.294 14.983 ( -12.798 7.989 -0.145) 15.087 15.685 ( 1.591 0.063 -5.805) 6.019 18.408 ( 7.035 -5.462 2.499) 9.250 20.195 ( -3.635 5.748 -1.287) 6.921======================= Grid point 292 (113/175) =======================q-point: ( 0.12 0.38 -0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.586 ( 4.493 -7.292 12.238) 14.938 2.000 ( 56.226 -6.568 7.568) 57.112 3.037 ( 2.396 -45.764 5.071) 46.107 3.956 ( -3.201 3.377 -4.976) 6.813 4.150 ( -6.515 -1.991 -5.774) 8.930 4.274 ( 5.388 -7.302 -6.341) 11.070 4.601 ( 10.491 1.527 -7.774) 13.146 5.264 ( -7.472 -11.572 1.668) 13.875 6.108 ( 8.524 0.876 -1.108) 8.640 6.538 ( 3.115 -15.107 -3.238) 15.761 7.227 ( 2.089 -6.013 -3.312) 7.176 15.354 ( -10.793 3.593 -0.552) 11.389 15.785 ( 6.625 -1.651 -11.713) 13.557 18.036 ( 6.975 -9.661 3.965) 12.558 20.438 ( -3.847 8.116 -0.895) 9.026======================= Grid point 301 (114/175) =======================q-point: ( 0.17 -0.17 -0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 304Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.375 ( -12.082 0.000 0.000) 12.082 1.607 ( -14.132 0.000 0.000) 14.132 3.603 ( 25.727 -0.000 -0.000) 25.727 4.269 ( -1.592 0.000 0.000) 1.592 4.386 ( -0.672 0.000 0.000) 0.672 4.727 ( -10.996 0.000 0.000) 10.996 4.871 ( -28.856 0.000 0.000) 28.856 5.668 ( 10.044 -0.000 -0.000) 10.044 5.956 ( 1.625 -0.000 -0.000) 1.625 7.005 ( -7.310 0.000 0.000) 7.310 8.176 ( -18.550 0.000 0.000) 18.550 15.525 ( 0.109 -0.000 -0.000) 0.109 16.376 ( 22.437 -0.000 -0.000) 22.437 18.275 ( 0.920 -0.000 -0.000) 0.920 19.766 ( -2.245 0.000 0.000) 2.245======================= Grid point 303 (115/175) =======================q-point: ( 0.17 0.17 -0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 175Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.708 ( -0.000 -0.000 15.408) 15.408 0.708 ( -0.000 -0.000 15.408) 15.408 0.995 ( -0.000 -0.000 21.258) 21.258 3.990 ( -0.000 -0.000 0.977) 0.977 3.990 ( -0.000 -0.000 0.977) 0.977 4.390 ( 0.000 0.000 -5.526) 5.526 4.390 ( 0.000 0.000 -5.526) 5.526 5.261 ( 0.000 0.000 -1.040) 1.040 6.105 ( -0.000 -0.000 0.036) 0.036 6.105 ( -0.000 -0.000 0.036) 0.036 7.184 ( 0.000 0.000 -3.351) 3.351 15.536 ( -0.000 -0.000 0.126) 0.126 15.536 ( -0.000 -0.000 0.126) 0.126 17.538 ( -0.000 -0.000 6.363) 6.363 20.817 ( 0.000 0.000 -5.181) 5.181======================= Grid point 304 (116/175) =======================q-point: ( 0.17 0.33 -0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.239 ( 9.627 -0.000 9.306) 13.389 1.546 ( 7.215 -0.000 13.001) 14.869 3.018 ( 48.435 -0.000 4.689) 48.662 3.994 ( -2.906 0.000 -8.012) 8.523 4.196 ( 8.389 -0.000 1.122) 8.464 4.279 ( 0.676 0.000 -5.724) 5.763 4.433 ( -0.536 0.000 -6.363) 6.385 5.374 ( 15.145 -0.000 -3.277) 15.496 5.997 ( -5.129 0.000 -0.158) 5.131 6.511 ( 16.110 -0.000 -2.420) 16.291 7.206 ( 6.262 0.000 -3.851) 7.352 15.535 ( -0.170 -0.000 0.109) 0.202 15.647 ( 0.882 0.000 -11.931) 11.963 17.960 ( 9.975 -0.000 4.857) 11.095 20.479 ( -8.848 0.000 -1.582) 8.989======================= Grid point 305 (117/175) =======================q-point: ( 0.17 0.50 -0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 482Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.693 ( 5.093 -0.000 3.029) 5.925 2.023 ( 5.588 -0.000 6.674) 8.705 3.000 ( -13.537 0.000 -12.484) 18.414 4.156 ( 3.610 0.000 -1.702) 3.991 4.240 ( 2.033 0.000 -2.681) 3.365 4.650 ( 12.096 -0.000 0.913) 12.130 4.986 ( 13.160 -0.000 9.242) 16.082 5.697 ( -9.086 0.000 -0.469) 9.098 5.899 ( 12.092 0.000 -7.179) 14.063 7.059 ( 4.943 -0.000 4.761) 6.863 7.788 ( 29.930 -0.000 -7.330) 30.814 15.333 ( -2.789 0.000 -5.816) 6.450 15.529 ( -0.194 0.000 0.040) 0.198 18.300 ( 2.447 -0.000 2.507) 3.503 20.135 ( -6.487 0.000 -0.787) 6.535======================= Grid point 306 (118/175) =======================q-point: ( 0.17 -0.33 -0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.731 ( -4.027 0.000 -1.081) 4.170 2.056 ( -7.440 0.000 -1.187) 7.534 2.773 ( 13.079 -0.000 -2.373) 13.293 4.241 ( 1.557 -0.000 0.492) 1.633 4.321 ( 2.586 -0.000 0.169) 2.591 5.120 ( 1.928 -0.000 4.118) 4.547 5.305 ( -1.702 0.000 -3.735) 4.105 5.387 ( -2.980 -0.000 9.576) 10.029 5.976 ( 2.406 0.000 -9.739) 10.032 7.171 ( -2.361 -0.000 3.004) 3.821 8.566 ( 5.452 -0.000 -1.819) 5.748 15.489 ( 13.220 -0.000 3.979) 13.806 15.524 ( -0.043 0.000 -0.006) 0.044 18.310 ( -1.863 0.000 0.057) 1.864 19.917 ( -3.393 0.000 -1.751) 3.818======================= Grid point 327 (119/175) =======================q-point: ( 0.17 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 476Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.215 ( 6.697 6.697 2.545) 9.808 2.779 ( -10.937 -10.937 -3.984) 15.972 3.172 ( -10.684 -10.684 -5.167) 15.969 3.737 ( -15.380 -15.380 -4.009) 22.117 4.344 ( 5.304 5.304 15.920) 17.599 5.066 ( 9.394 9.394 -12.662) 18.353 5.638 ( 12.897 12.897 -1.051) 18.269 6.636 ( 3.810 3.810 10.531) 11.829 6.686 ( 19.049 19.049 -5.137) 27.425 7.567 ( 9.809 9.809 0.823) 13.897 7.979 ( 8.172 8.172 -3.776) 12.158 14.249 ( -11.007 -11.007 0.315) 15.569 15.916 ( -5.081 -5.081 -7.720) 10.547 18.703 ( 2.900 2.900 -0.527) 4.135 19.898 ( -1.576 -1.576 3.176) 3.880======================= Grid point 328 (120/175) =======================q-point: ( 0.17 -0.67 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 444Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.477 ( 0.000 -4.414 0.000) 4.414 2.563 ( -0.000 -9.194 0.000) 9.194 2.587 ( 0.000 -2.887 0.000) 2.887 3.451 ( 0.000 -21.652 0.000) 21.652 4.734 ( 0.000 12.698 0.000) 12.698 4.954 ( 0.000 0.473 -0.000) 0.473 5.946 ( -0.000 11.097 0.000) 11.097 6.706 ( 0.000 25.204 -0.000) 25.204 7.031 ( 0.000 5.473 0.000) 5.473 7.702 ( 0.000 19.172 0.000) 19.172 8.367 ( 0.000 -3.965 -0.000) 3.965 14.018 ( 0.000 -13.562 0.000) 13.562 15.710 ( 0.000 -1.967 0.000) 1.967 18.748 ( 0.000 3.330 0.000) 3.330 19.892 ( 0.000 -1.127 0.000) 1.127======================= Grid point 332 (121/175) =======================q-point: ( 0.17 -0.17 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 504Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.905 ( 4.622 10.203 0.000) 11.202 2.233 ( 51.069 7.509 -0.000) 51.618 3.112 ( -0.341 -21.390 -0.000) 21.393 3.979 ( -18.136 -2.910 0.000) 18.369 4.529 ( 6.636 3.037 -0.000) 7.298 5.065 ( 9.332 10.385 0.000) 13.962 5.166 ( -22.069 -9.650 0.000) 24.086 5.484 ( 14.523 13.563 -0.000) 19.871 6.052 ( 8.882 -4.885 -0.000) 10.137 7.188 ( 5.586 4.821 -0.000) 7.379 8.462 ( -2.653 11.033 0.000) 11.348 15.252 ( -20.553 -3.259 0.000) 20.810 16.041 ( 6.362 -17.114 -0.000) 18.258 18.348 ( 6.491 0.403 -0.000) 6.504 19.820 ( -0.093 3.111 0.000) 3.113======================= Grid point 334 (122/175) =======================q-point: ( 0.17 0.17 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 474Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.342 ( -9.303 -9.303 -1.305) 13.221 2.396 ( 1.876 1.876 2.999) 4.004 2.810 ( -6.512 -6.512 -6.598) 11.328 3.209 ( -9.229 -9.229 -0.904) 13.083 4.527 ( 3.352 3.352 16.059) 16.744 5.302 ( 3.084 3.084 -18.345) 18.857 6.047 ( 6.713 6.713 1.024) 9.549 6.778 ( 2.880 2.880 14.052) 14.630 7.233 ( 7.975 7.975 -10.400) 15.342 7.955 ( 8.367 8.367 5.909) 13.226 8.266 ( 5.428 5.428 -3.960) 8.637 13.872 ( -6.924 -6.924 0.115) 9.793 15.741 ( -3.232 -3.232 -3.110) 5.529 18.782 ( 1.163 1.163 -0.049) 1.646 19.865 ( -0.274 -0.274 1.139) 1.203======================= Grid point 335 (123/175) =======================q-point: ( 0.17 -0.67 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.318 ( 8.228 -8.228 0.896) 11.671 2.480 ( -2.869 2.869 -5.018) 6.453 2.677 ( 7.111 -7.111 6.058) 11.740 3.190 ( 8.306 -8.306 0.818) 11.775 4.889 ( -3.433 3.433 -18.434) 19.063 4.928 ( -1.702 1.702 17.252) 17.419 6.055 ( -7.140 7.140 0.367) 10.105 6.998 ( -6.734 6.734 12.231) 15.502 7.054 ( -3.672 3.672 -12.490) 13.526 8.069 ( -9.625 9.625 -4.965) 14.489 8.166 ( -5.220 5.220 5.597) 9.264 13.875 ( 7.026 -7.026 -0.113) 9.937 15.690 ( 1.577 -1.577 1.574) 2.729 18.782 ( -1.187 1.187 -0.017) 1.679 19.882 ( 0.843 -0.843 -0.474) 1.283======================= Grid point 338 (124/175) =======================q-point: ( 0.17 -0.17 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.198 ( 6.397 7.573 0.000) 9.913 2.756 ( 0.564 -13.156 -0.000) 13.168 3.289 ( 13.171 5.399 -0.000) 14.235 3.615 ( 9.297 -1.358 -0.000) 9.396 4.468 ( -26.267 -9.688 0.000) 27.997 4.786 ( 16.329 -0.163 -0.000) 16.330 5.428 ( 10.379 4.046 -0.000) 11.139 6.026 ( 21.280 5.516 -0.000) 21.983 6.080 ( 5.189 -5.901 -0.000) 7.857 7.402 ( 7.942 2.057 -0.000) 8.204 8.470 ( -3.250 -5.146 -0.000) 6.086 14.749 ( -20.814 -1.876 0.000) 20.899 15.855 ( 1.733 -10.070 -0.000) 10.218 18.512 ( 7.538 0.881 -0.000) 7.589 19.883 ( -0.611 3.602 0.000) 3.653======================= Grid point 340 (125/175) =======================q-point: ( 0.17 0.17 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 262Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.133 ( -0.000 -0.000 -0.036) 0.036 2.408 ( -0.000 -0.000 4.930) 4.930 2.674 ( -0.000 -0.000 -7.136) 7.136 3.033 ( -0.000 -0.000 -1.087) 1.087 4.597 ( -0.000 -0.000 15.888) 15.888 5.359 ( -0.000 -0.000 -19.467) 19.467 6.181 ( -0.000 -0.000 1.581) 1.581 6.841 ( -0.000 -0.000 14.756) 14.756 7.385 ( -0.000 -0.000 -11.492) 11.492 8.142 ( -0.000 -0.000 7.069) 7.069 8.382 ( -0.000 -0.000 -4.225) 4.225 13.726 ( -0.000 -0.000 0.009) 0.009 15.672 ( -0.000 -0.000 -1.416) 1.416 18.805 ( -0.000 -0.000 -0.039) 0.039 19.861 ( -0.000 -0.000 0.528) 0.528======================= Grid point 346 (126/175) =======================q-point: ( 0.17 -0.17 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 504Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.480 ( 6.136 6.944 0.000) 9.267 2.615 ( 1.294 -2.184 -0.000) 2.539 2.991 ( -20.399 2.766 0.000) 20.586 3.757 ( -23.968 -8.429 0.000) 25.407 4.208 ( 13.176 8.066 -0.000) 15.449 5.184 ( 28.512 -7.344 -0.000) 29.443 5.607 ( 9.469 -6.797 -0.000) 11.656 6.050 ( 3.881 -5.513 -0.000) 6.741 6.633 ( 29.965 3.634 -0.000) 30.184 7.568 ( 6.919 -1.005 -0.000) 6.992 8.118 ( -2.243 -23.159 -0.000) 23.267 14.390 ( -16.709 4.580 0.000) 17.325 15.711 ( -0.288 -5.092 -0.000) 5.100 18.660 ( 5.458 0.041 -0.000) 5.459 19.934 ( -1.549 3.440 0.000) 3.772======================= Grid point 352 (127/175) =======================q-point: ( 0.17 -0.33 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.208 ( 4.296 2.067 1.377) 4.962 2.425 ( 53.299 0.953 0.158) 53.308 2.629 ( -0.068 0.740 -4.972) 5.027 3.850 ( -19.997 -2.382 0.297) 20.140 4.520 ( 10.870 -2.506 -0.787) 11.183 4.741 ( -15.700 -11.362 -1.793) 19.462 5.368 ( -0.107 -2.568 3.586) 4.412 5.550 ( 8.597 4.619 8.655) 13.044 6.037 ( 11.227 -4.377 -11.260) 16.492 7.247 ( 4.698 -0.168 3.861) 6.084 8.243 ( -1.410 -23.997 -3.375) 24.274 15.093 ( -15.432 -1.321 0.047) 15.489 15.623 ( 5.301 -3.239 0.137) 6.213 18.399 ( 5.058 0.971 0.730) 5.202 19.994 ( -0.766 4.671 -0.908) 4.819======================= Grid point 353 (128/175) =======================q-point: ( 0.17 0.83 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.563 ( 5.376 -5.376 -0.000) 7.603 2.754 ( -9.589 9.589 0.000) 13.560 2.796 ( -12.270 12.270 0.000) 17.352 3.325 ( -4.429 4.429 0.000) 6.264 4.408 ( -3.315 3.315 0.000) 4.688 5.513 ( 14.662 -14.662 -0.000) 20.736 5.538 ( 14.399 -14.399 -0.000) 20.363 6.031 ( 4.434 -4.434 -0.000) 6.270 7.212 ( 13.412 -13.412 -0.000) 18.968 7.627 ( 17.454 -17.454 -0.000) 24.684 7.630 ( 4.196 -4.196 -0.000) 5.933 14.267 ( -11.255 11.255 0.000) 15.917 15.654 ( 1.312 -1.312 -0.000) 1.855 18.718 ( 2.371 -2.371 -0.000) 3.354 19.954 ( -2.641 2.641 0.000) 3.735======================= Grid point 359 (129/175) =======================q-point: ( 0.17 0.67 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.275 ( 5.849 -4.833 4.169) 8.657 2.836 ( 1.835 16.076 -5.122) 16.972 3.437 ( -15.455 0.646 0.776) 15.488 3.587 ( 49.687 1.533 1.760) 49.742 4.121 ( -19.139 -8.366 -5.558) 21.614 4.678 ( 9.434 -4.725 -2.297) 10.798 5.193 ( 2.549 -17.933 4.500) 18.664 5.763 ( 9.380 -3.246 4.373) 10.847 6.271 ( 17.907 -0.497 -6.934) 19.209 7.303 ( 5.348 -8.420 5.989) 11.635 7.632 ( -0.318 -28.332 -6.205) 29.005 14.830 ( -14.942 6.027 -0.234) 16.113 15.631 ( 1.454 -1.960 -1.329) 2.779 18.518 ( 6.373 -1.562 1.185) 6.668 20.064 ( -2.119 4.782 -0.901) 5.308======================= Grid point 364 (130/175) =======================q-point: ( 0.17 0.50 -0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.936 ( 3.600 -6.190 8.297) 10.960 2.263 ( 55.022 -5.678 4.937) 55.534 3.291 ( 0.364 12.608 -7.951) 14.910 3.830 ( -11.626 -0.816 -3.194) 12.084 4.319 ( -5.572 -11.904 -2.608) 13.400 4.397 ( 9.151 -12.151 -3.823) 15.685 4.643 ( 0.310 -17.363 4.534) 17.948 5.516 ( -3.396 -8.444 1.312) 9.196 6.051 ( 13.277 -0.003 -3.487) 13.727 6.848 ( 0.978 -18.747 0.623) 18.783 7.328 ( 2.114 -12.884 -4.997) 13.980 15.237 ( -11.781 4.932 -2.145) 12.950 15.624 ( 4.537 0.365 -4.327) 6.280 18.275 ( 5.355 -5.687 3.478) 8.550 20.254 ( -2.056 6.742 -1.914) 7.303======================= Grid point 365 (131/175) =======================q-point: ( 0.17 0.67 -0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.283 ( 5.892 -5.892 4.567) 9.502 3.125 ( -9.853 9.853 2.815) 14.216 3.328 ( -10.413 10.413 -4.500) 15.398 3.590 ( -4.877 4.877 -5.742) 8.974 4.477 ( 4.108 -4.108 -1.356) 5.966 4.683 ( 21.671 -21.671 4.409) 30.963 4.836 ( 18.688 -18.688 -2.030) 26.506 5.816 ( 8.328 -8.328 0.149) 11.778 6.637 ( 12.476 -12.476 0.767) 17.660 6.960 ( 14.582 -14.582 -2.205) 20.739 7.448 ( 5.645 -5.645 -1.271) 8.084 14.738 ( -11.497 11.497 0.164) 16.260 15.624 ( 0.838 -0.838 -2.081) 2.395 18.570 ( 4.593 -4.593 1.330) 6.631 20.092 ( -3.723 3.723 -1.035) 5.365======================= Grid point 370 (132/175) =======================q-point: ( 0.17 0.50 -0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 476Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.910 ( 5.507 -5.507 8.864) 11.800 3.089 ( 16.018 -16.018 8.122) 24.065 3.365 ( 25.683 -25.683 5.534) 36.741 3.776 ( -6.403 6.403 -4.732) 10.217 3.951 ( 4.531 -4.531 -5.011) 8.134 4.139 ( 4.028 -4.028 -11.879) 13.174 4.573 ( 4.828 -4.828 -6.224) 9.239 5.392 ( 6.685 -6.685 6.831) 11.664 6.252 ( 6.291 -6.291 -0.458) 8.909 6.564 ( 9.772 -9.772 -4.950) 14.679 7.251 ( 4.989 -4.989 -1.647) 7.245 15.157 ( -8.998 8.998 0.258) 12.728 15.676 ( 1.243 -1.243 -6.179) 6.424 18.274 ( 7.343 -7.343 3.746) 11.040 20.305 ( -4.836 4.836 -2.584) 7.311======================= Grid point 375 (133/175) =======================q-point: ( 0.17 0.33 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.463 ( 4.731 -4.731 14.552) 16.017 1.843 ( 30.275 -30.275 8.402) 43.632 1.953 ( 32.851 -32.851 8.058) 47.152 3.997 ( -1.127 1.127 -1.213) 2.003 4.147 ( 5.300 -5.300 -5.052) 9.038 4.183 ( -3.790 3.790 -6.711) 8.589 4.528 ( 9.156 -9.156 -12.629) 18.088 5.162 ( -1.922 1.922 3.825) 4.692 6.115 ( 1.255 -1.255 -0.144) 1.781 6.290 ( 7.961 -7.961 -2.749) 11.589 7.150 ( 2.182 -2.182 -3.062) 4.347 15.438 ( -4.914 4.914 0.200) 6.952 15.706 ( 5.905 -5.905 -8.090) 11.627 17.852 ( 7.427 -7.427 6.160) 12.176 20.577 ( -5.116 5.116 -3.686) 8.120======================= Grid point 378 (134/175) =======================q-point: ( 0.21 -0.21 -0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 276Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.584 ( -8.519 0.000 0.000) 8.519 1.857 ( -10.552 0.000 0.000) 10.552 3.116 ( 21.675 -0.000 -0.000) 21.675 4.274 ( 0.693 -0.000 -0.000) 0.693 4.371 ( 1.757 -0.000 -0.000) 1.757 4.974 ( -12.740 0.000 0.000) 12.740 5.321 ( -15.752 0.000 0.000) 15.752 5.447 ( 11.665 -0.000 -0.000) 11.665 5.909 ( 3.043 -0.000 -0.000) 3.043 7.128 ( -4.896 0.000 0.000) 4.896 8.490 ( -10.632 0.000 0.000) 10.632 15.524 ( 0.043 -0.000 -0.000) 0.043 15.921 ( 21.582 -0.000 -0.000) 21.582 18.277 ( -0.998 0.000 0.000) 0.998 19.821 ( -3.224 0.000 0.000) 3.224======================= Grid point 381 (135/175) =======================q-point: ( 0.21 0.29 -0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.069 ( 6.467 -0.000 11.440) 13.141 1.424 ( 4.855 -0.000 15.549) 16.289 1.859 ( 60.080 -0.000 8.517) 60.681 4.029 ( 0.049 0.000 -3.437) 3.438 4.061 ( 4.642 -0.000 1.097) 4.770 4.270 ( 0.302 0.000 -5.928) 5.936 4.367 ( 7.413 0.000 -10.331) 12.715 5.211 ( 0.477 -0.000 0.799) 0.931 6.076 ( -2.627 0.000 -0.240) 2.637 6.226 ( 11.084 -0.000 -1.520) 11.188 7.129 ( 2.098 0.000 -3.404) 3.998 15.538 ( -0.099 -0.000 0.128) 0.162 15.590 ( 3.910 0.000 -4.896) 6.266 17.772 ( 7.515 -0.000 7.139) 10.365 20.631 ( -5.672 0.000 -5.021) 7.575======================= Grid point 382 (136/175) =======================q-point: ( 0.21 0.46 -0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.563 ( 7.387 -0.000 4.954) 8.894 1.902 ( 6.017 -0.000 8.446) 10.371 3.287 ( -12.460 0.000 -9.358) 15.583 4.020 ( 11.746 -0.000 -2.455) 12.000 4.200 ( 1.898 0.000 -4.016) 4.442 4.416 ( 10.722 -0.000 1.144) 10.782 4.631 ( 20.433 -0.000 6.234) 21.363 5.610 ( 15.144 -0.000 -4.930) 15.926 5.865 ( -7.296 0.000 -0.411) 7.307 6.838 ( 17.852 -0.000 1.108) 17.886 7.306 ( 14.154 -0.000 -5.761) 15.281 15.406 ( -3.996 0.000 -6.742) 7.838 15.533 ( -0.222 0.000 0.064) 0.231 18.216 ( 5.806 -0.000 3.936) 7.015 20.275 ( -7.106 0.000 -2.156) 7.426======================= Grid point 383 (137/175) =======================q-point: ( 0.21 -0.38 -0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.772 ( -0.095 -0.000 0.111) 0.146 2.163 ( -2.193 -0.000 1.269) 2.534 2.630 ( -0.251 0.000 -5.523) 5.528 4.197 ( 2.844 -0.000 -0.460) 2.881 4.262 ( 3.143 -0.000 -0.597) 3.199 4.922 ( 12.300 -0.000 1.318) 12.370 5.367 ( 4.628 -0.000 10.489) 11.465 5.483 ( -10.541 0.000 -0.999) 10.588 5.894 ( 5.901 0.000 -10.168) 11.756 7.197 ( -0.072 -0.000 3.569) 3.570 8.257 ( 24.347 -0.000 -3.462) 24.592 15.297 ( 5.523 -0.000 0.134) 5.525 15.526 ( -0.140 0.000 0.007) 0.140 18.344 ( -1.205 -0.000 0.851) 1.475 20.002 ( -4.855 0.000 -0.977) 4.952======================= Grid point 411 (138/175) =======================q-point: ( 0.21 -0.71 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 444Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.234 ( 0.000 -9.846 0.000) 9.846 2.544 ( -0.000 -1.432 -0.000) 1.432 2.554 ( 0.000 -0.932 0.000) 0.932 3.116 ( 0.000 -10.398 0.000) 10.398 4.909 ( 0.000 5.228 0.000) 5.228 4.960 ( -0.000 0.104 -0.000) 0.104 6.130 ( 0.000 6.597 0.000) 6.597 7.043 ( 0.000 9.240 -0.000) 9.240 7.108 ( 0.000 2.289 0.000) 2.289 8.096 ( 0.000 16.567 0.000) 16.567 8.301 ( 0.000 -2.340 -0.000) 2.340 13.802 ( 0.000 -7.395 0.000) 7.395 15.673 ( 0.000 -1.506 0.000) 1.506 18.793 ( 0.000 1.235 0.000) 1.235 19.873 ( 0.000 -0.622 0.000) 0.622======================= Grid point 415 (139/175) =======================q-point: ( 0.21 -0.21 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 504Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.085 ( 4.203 7.755 0.000) 8.821 2.360 ( 51.583 4.847 -0.000) 51.810 2.749 ( 0.182 -13.812 -0.000) 13.813 3.917 ( -19.488 -3.188 0.000) 19.747 4.549 ( 10.351 -0.661 -0.000) 10.372 4.955 ( -20.394 -11.071 0.000) 23.206 5.268 ( 4.685 9.093 0.000) 10.229 5.675 ( 13.093 5.699 -0.000) 14.280 5.944 ( 7.805 -5.716 -0.000) 9.675 7.262 ( 5.331 2.504 -0.000) 5.890 8.524 ( -1.962 -5.979 -0.000) 6.293 15.169 ( -19.875 -4.580 0.000) 20.396 15.762 ( 7.855 -9.990 -0.000) 12.708 18.372 ( 5.598 1.742 -0.000) 5.863 19.893 ( -0.355 4.041 0.000) 4.057======================= Grid point 422 (140/175) =======================q-point: ( 0.21 -0.21 0.37)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 504Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.337 ( 7.008 4.643 -0.000) 8.407 2.594 ( 0.849 -0.944 -0.000) 1.269 3.381 ( -6.663 3.703 0.000) 7.622 3.604 ( 35.169 0.112 -0.000) 35.169 4.265 ( -24.916 -10.267 0.000) 26.949 4.743 ( 13.411 -3.619 -0.000) 13.891 5.444 ( 5.825 -3.464 -0.000) 6.778 5.954 ( 5.660 -6.381 -0.000) 8.529 6.113 ( 21.417 3.568 -0.000) 21.712 7.420 ( 7.334 -0.296 -0.000) 7.340 8.167 ( -2.294 -24.202 -0.000) 24.310 14.747 ( -17.939 1.875 0.000) 18.037 15.698 ( 1.822 -5.558 -0.000) 5.849 18.532 ( 6.742 0.767 -0.000) 6.786 19.963 ( -1.240 4.243 0.000) 4.420======================= Grid point 428 (141/175) =======================q-point: (-0.79 -0.21 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 504Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.445 ( 6.139 -5.193 -0.000) 8.041 2.831 ( 1.091 17.497 0.000) 17.531 3.090 ( -16.294 6.903 0.000) 17.696 3.593 ( -20.449 -7.267 0.000) 21.702 4.364 ( 13.072 7.130 -0.000) 14.890 5.000 ( 27.826 -10.460 -0.000) 29.727 5.346 ( 7.892 -19.976 -0.000) 21.479 5.936 ( 5.031 -5.721 -0.000) 7.618 6.695 ( 28.996 2.091 -0.000) 29.072 7.518 ( -0.511 -33.525 -0.000) 33.529 7.524 ( 6.133 -3.372 -0.000) 6.998 14.529 ( -14.262 8.909 0.000) 16.816 15.637 ( 0.620 -2.415 -0.000) 2.493 18.645 ( 4.780 -1.704 -0.000) 5.075 20.007 ( -2.490 3.656 0.000) 4.424======================= Grid point 434 (142/175) =======================q-point: ( 0.21 0.62 -0.54)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.175 ( 3.710 -4.118 4.023) 6.849 2.411 ( 54.984 -2.239 1.454) 55.048 2.802 ( 1.257 14.661 -6.727) 16.180 3.810 ( -17.809 -1.579 -0.709) 17.893 4.448 ( 8.591 -4.914 -1.450) 10.003 4.511 ( -11.146 -10.856 -2.292) 15.727 5.186 ( -0.679 -15.217 7.028) 16.775 5.629 ( 2.401 0.559 3.182) 4.025 5.955 ( 13.837 -2.118 -8.243) 16.245 7.205 ( 3.830 -5.062 5.230) 8.225 7.641 ( -0.392 -31.861 -6.077) 32.438 15.111 ( -11.897 2.997 -1.042) 12.313 15.583 ( 3.321 -1.088 -0.840) 3.594 18.399 ( 4.746 -1.285 1.609) 5.174 20.098 ( -1.180 5.435 -1.141) 5.677======================= Grid point 441 (143/175) =======================q-point: ( 0.21 0.62 -0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.167 ( 5.332 -5.535 4.772) 9.047 3.200 ( 1.940 17.021 -0.593) 17.141 3.431 ( 16.277 0.517 1.330) 16.339 3.643 ( 21.139 3.488 0.492) 21.431 3.963 ( -9.588 -6.780 -7.658) 14.019 4.562 ( 11.454 -11.986 -2.692) 16.797 4.653 ( -3.821 -30.953 1.884) 31.245 5.653 ( 7.203 -6.925 3.367) 10.544 6.277 ( 17.385 0.605 -2.559) 17.583 6.865 ( 0.552 -26.575 -0.562) 26.587 7.336 ( 5.274 -6.121 -1.694) 8.255 14.980 ( -11.948 8.462 -0.072) 14.641 15.605 ( 1.166 -0.806 -2.197) 2.615 18.457 ( 6.162 -4.427 1.958) 7.836 20.161 ( -2.973 4.691 -1.563) 5.770======================= Grid point 446 (144/175) =======================q-point: ( 0.21 0.46 -0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.817 ( 3.595 -5.293 9.709) 11.628 2.145 ( 56.213 -5.612 6.062) 56.817 3.158 ( 2.627 -38.448 6.429) 39.070 3.831 ( 0.215 5.852 -6.947) 9.087 4.041 ( -7.863 -5.350 -4.446) 10.499 4.168 ( -3.759 -7.985 -3.839) 9.625 4.448 ( 7.523 -6.059 -6.432) 11.605 5.329 ( -0.196 -7.803 3.763) 8.665 6.087 ( 8.161 2.399 -1.034) 8.569 6.470 ( 1.416 -16.082 -3.138) 16.447 7.170 ( 2.902 -5.009 -2.180) 6.186 15.340 ( -8.807 5.093 -0.688) 10.197 15.625 ( 3.874 -0.458 -4.576) 6.013 18.134 ( 5.629 -7.715 5.017) 10.788 20.384 ( -2.766 5.759 -3.700) 7.383======================= Grid point 454 (145/175) =======================q-point: ( 0.25 -0.25 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 304Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.718 ( -4.643 0.000 0.000) 4.643 2.041 ( -7.813 0.000 0.000) 7.813 2.748 ( 14.028 -0.000 -0.000) 14.028 4.246 ( 2.028 -0.000 -0.000) 2.028 4.323 ( 2.927 -0.000 -0.000) 2.927 5.199 ( 12.669 -0.000 -0.000) 12.669 5.231 ( -12.371 0.000 0.000) 12.371 5.529 ( -5.112 0.000 0.000) 5.112 5.832 ( 4.481 -0.000 -0.000) 4.481 7.205 ( -2.661 0.000 0.000) 2.661 8.545 ( 6.320 -0.000 -0.000) 6.320 15.524 ( -0.050 0.000 0.000) 0.050 15.534 ( 15.720 -0.000 -0.000) 15.720 18.311 ( -2.183 0.000 0.000) 2.183 19.897 ( -4.193 0.000 0.000) 4.193======================= Grid point 457 (146/175) =======================q-point: ( 0.25 0.25 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.999 ( -0.000 -0.000 12.433) 12.433 0.999 ( -0.000 -0.000 12.433) 12.433 1.391 ( -0.000 -0.000 16.716) 16.716 4.013 ( -0.000 -0.000 1.164) 1.164 4.013 ( -0.000 -0.000 1.164) 1.164 4.267 ( 0.000 0.000 -6.054) 6.054 4.267 ( 0.000 0.000 -6.054) 6.054 5.237 ( 0.000 0.000 -1.272) 1.272 6.103 ( 0.000 0.000 -0.269) 0.269 6.103 ( 0.000 0.000 -0.269) 0.269 7.108 ( 0.000 0.000 -3.727) 3.727 15.539 ( -0.000 -0.000 0.135) 0.135 15.539 ( -0.000 -0.000 0.135) 0.135 17.690 ( -0.000 -0.000 8.046) 8.046 20.692 ( 0.000 0.000 -6.701) 6.701======================= Grid point 458 (147/175) =======================q-point: ( 0.25 0.42 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 482Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.407 ( 7.634 -0.000 6.688) 10.149 1.788 ( 5.045 -0.000 9.938) 11.145 3.133 ( 40.345 -0.000 6.273) 40.829 3.822 ( -3.963 0.000 -8.349) 9.242 4.160 ( 2.572 0.000 -4.580) 5.253 4.230 ( 6.922 -0.000 1.058) 7.002 4.315 ( 9.283 0.000 -4.852) 10.475 5.347 ( 9.685 -0.000 0.009) 9.685 5.991 ( -5.059 0.000 -0.433) 5.077 6.460 ( 16.653 -0.000 -2.394) 16.824 7.139 ( 4.987 0.000 -2.581) 5.616 15.481 ( -3.121 0.000 -4.971) 5.870 15.537 ( -0.193 0.000 0.087) 0.212 18.073 ( 7.876 -0.000 5.594) 9.660 20.412 ( -6.108 0.000 -4.139) 7.379======================= Grid point 459 (148/175) =======================q-point: ( 0.25 0.58 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.737 ( 3.433 -0.000 1.302) 3.671 2.136 ( 3.794 -0.000 3.922) 5.457 2.789 ( -14.013 0.000 -7.212) 15.760 4.122 ( 4.797 -0.000 -1.394) 4.996 4.196 ( 3.229 -0.000 -1.450) 3.540 4.671 ( 12.155 -0.000 0.875) 12.186 5.188 ( 14.030 -0.000 9.594) 16.997 5.686 ( -9.298 0.000 -0.509) 9.312 5.731 ( 9.920 0.000 -8.377) 12.984 7.164 ( 4.152 -0.000 4.795) 6.343 7.645 ( 32.818 -0.000 -6.004) 33.363 15.255 ( -0.902 0.000 -2.041) 2.231 15.529 ( -0.214 0.000 0.021) 0.215 18.347 ( 1.193 -0.000 1.802) 2.161 20.110 ( -5.666 0.000 -1.231) 5.798======================= Grid point 493 (149/175) =======================q-point: (-0.75 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 134Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.132 ( -0.000 -0.000 0.000) 0.000 2.529 ( 0.000 0.000 -6.595) 6.595 2.529 ( -0.000 -0.000 6.595) 6.595 3.020 ( 0.000 0.000 0.000) 0.000 4.960 ( -0.000 -0.000 -18.651) 18.651 4.960 ( -0.000 -0.000 18.651) 18.651 6.199 ( -0.000 -0.000 0.000) 0.000 7.130 ( 0.000 0.000 -13.081) 13.081 7.130 ( 0.000 0.000 13.081) 13.081 8.277 ( -0.000 -0.000 -5.839) 5.839 8.277 ( -0.000 -0.000 5.839) 5.839 13.726 ( -0.000 -0.000 0.000) 0.000 15.656 ( 0.000 0.000 -0.000) 0.000 18.805 ( 0.000 0.000 0.000) 0.000 19.867 ( -0.000 -0.000 0.000) 0.000======================= Grid point 499 (150/175) =======================q-point: ( 0.25 -0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 504Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.218 ( 4.380 4.294 -0.000) 6.134 2.426 ( 53.310 1.640 -0.000) 53.336 2.580 ( 0.500 -1.477 -0.000) 1.559 3.854 ( -19.471 -2.891 0.000) 19.685 4.512 ( 11.816 -2.914 -0.000) 12.171 4.722 ( -18.712 -11.715 0.000) 22.077 5.395 ( -1.285 1.743 0.000) 2.166 5.748 ( 14.804 2.762 -0.000) 15.059 5.822 ( 6.950 -6.295 -0.000) 9.377 7.290 ( 4.963 0.266 -0.000) 4.970 8.205 ( -1.330 -25.027 -0.000) 25.063 15.094 ( -15.508 -2.058 0.000) 15.644 15.626 ( 5.403 -4.024 -0.000) 6.737 18.407 ( 4.942 1.425 -0.000) 5.143 19.983 ( -0.691 4.775 0.000) 4.824======================= Grid point 505 (151/175) =======================q-point: (-0.75 -0.25 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.320 ( 5.960 -4.317 -0.000) 7.359 2.780 ( 2.925 16.679 0.000) 16.933 3.441 ( -17.903 2.005 0.000) 18.015 3.616 ( 55.363 1.240 -0.000) 55.377 4.057 ( -23.448 -10.035 0.000) 25.505 4.652 ( 9.969 -5.066 -0.000) 11.183 5.241 ( 1.872 -17.880 -0.000) 17.977 5.823 ( 6.123 -6.504 -0.000) 8.933 6.183 ( 21.030 3.447 -0.000) 21.310 7.391 ( 6.613 -2.555 -0.000) 7.089 7.543 ( -1.340 -35.057 -0.000) 35.083 14.828 ( -14.679 5.993 0.000) 15.856 15.619 ( 1.372 -2.569 -0.000) 2.913 18.531 ( 6.131 -1.151 -0.000) 6.238 20.053 ( -1.960 4.521 0.000) 4.928======================= Grid point 512 (152/175) =======================q-point: ( 0.25 0.75 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 276Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.333 ( 5.776 -5.776 -0.000) 8.168 3.172 ( -10.630 10.630 0.000) 15.033 3.264 ( -10.045 10.045 0.000) 14.206 3.529 ( -5.600 5.600 0.000) 7.920 4.462 ( 3.470 -3.470 -0.000) 4.907 4.729 ( 23.905 -23.905 -0.000) 33.807 4.815 ( 19.514 -19.514 -0.000) 27.597 5.817 ( 5.977 -5.977 -0.000) 8.452 6.644 ( 13.143 -13.143 -0.000) 18.587 6.936 ( 15.319 -15.319 -0.000) 21.664 7.435 ( 5.261 -5.261 -0.000) 7.441 14.740 ( -11.496 11.496 0.000) 16.258 15.603 ( 1.100 -1.100 -0.000) 1.555 18.585 ( 4.263 -4.263 -0.000) 6.029 20.080 ( -3.437 3.437 0.000) 4.861======================= Grid point 518 (153/175) =======================q-point: ( 0.25 0.58 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.077 ( 3.334 -5.126 4.900) 7.836 2.341 ( 56.337 -4.447 2.542) 56.570 3.161 ( 2.142 19.326 -4.285) 19.911 3.779 ( -12.180 -2.248 -1.664) 12.497 4.279 ( -11.630 -10.386 -1.200) 15.638 4.327 ( 9.498 -10.613 -2.667) 14.490 4.723 ( -2.333 -28.884 2.792) 29.113 5.544 ( 3.044 -7.114 1.297) 7.846 5.985 ( 11.268 3.873 -2.596) 12.194 6.862 ( 0.006 -26.224 0.605) 26.231 7.244 ( 3.444 -6.996 -2.873) 8.310 15.203 ( -9.304 5.715 -1.115) 10.975 15.570 ( 2.301 -0.270 -1.332) 2.672 18.341 ( 4.678 -4.429 2.535) 6.923 20.209 ( -1.655 5.372 -1.965) 5.955======================= Grid point 525 (154/175) =======================q-point: ( 0.25 0.58 -0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.059 ( 4.872 -4.872 5.143) 8.598 3.252 ( 16.031 -16.031 7.180) 23.781 3.494 ( 24.218 -24.218 6.672) 34.894 3.668 ( -6.771 6.771 -5.428) 11.007 3.871 ( 5.542 -5.542 -2.567) 8.247 3.911 ( 2.170 -2.170 -9.864) 10.330 4.472 ( 5.947 -5.947 -3.366) 9.059 5.511 ( 6.586 -6.586 4.294) 10.256 6.244 ( 6.282 -6.282 -0.264) 8.889 6.474 ( 9.448 -9.448 -3.434) 13.796 7.226 ( 5.077 -5.077 -0.747) 7.219 15.161 ( -8.960 8.960 0.134) 12.672 15.591 ( 0.797 -0.797 -2.352) 2.608 18.345 ( 6.220 -6.220 2.766) 9.221 20.248 ( -3.773 3.773 -2.351) 5.831======================= Grid point 530 (155/175) =======================q-point: ( 0.25 0.42 -0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 474Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.729 ( 3.607 -3.607 10.801) 11.946 2.004 ( 29.702 -29.702 6.813) 42.555 2.108 ( 31.746 -31.746 6.477) 45.361 3.970 ( -3.278 3.278 -1.301) 4.815 4.057 ( -4.148 4.148 -5.191) 7.833 4.061 ( 1.157 -1.157 -3.169) 3.566 4.319 ( 6.841 -6.841 -7.837) 12.450 5.235 ( 1.652 -1.652 3.086) 3.871 6.111 ( 1.231 -1.231 -0.249) 1.759 6.232 ( 6.285 -6.285 -2.703) 9.291 7.092 ( 2.727 -2.727 -2.396) 4.540 15.442 ( -4.860 4.860 0.156) 6.874 15.599 ( 2.243 -2.243 -3.036) 4.391 17.988 ( 5.889 -5.889 6.503) 10.567 20.478 ( -3.335 3.335 -5.281) 7.080======================= Grid point 532 (156/175) =======================q-point: ( 0.29 -0.29 -0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 276Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.772 ( -0.724 0.000 0.000) 0.724 2.172 ( -4.255 0.000 0.000) 4.255 2.575 ( 1.751 -0.000 -0.000) 1.751 4.191 ( 3.379 -0.000 -0.000) 3.379 4.256 ( 3.576 -0.000 -0.000) 3.576 4.938 ( 12.910 -0.000 -0.000) 12.910 5.471 ( -11.145 0.000 0.000) 11.145 5.536 ( 4.612 -0.000 -0.000) 4.612 5.730 ( 5.528 -0.000 -0.000) 5.528 7.237 ( -0.479 0.000 0.000) 0.479 8.219 ( 25.352 -0.000 -0.000) 25.352 15.301 ( 7.145 -0.000 -0.000) 7.145 15.526 ( -0.147 0.000 0.000) 0.147 18.354 ( -1.701 0.000 0.000) 1.701 19.990 ( -4.961 0.000 0.000) 4.961======================= Grid point 536 (157/175) =======================q-point: ( 0.29 0.38 -0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.273 ( 5.049 -0.000 8.048) 9.501 1.702 ( 3.814 -0.000 11.071) 11.710 2.022 ( 58.328 -0.000 6.832) 58.726 3.972 ( -6.292 0.000 -2.121) 6.640 4.077 ( 4.012 -0.000 -0.072) 4.013 4.163 ( 1.095 0.000 -3.757) 3.913 4.191 ( 3.842 0.000 -6.820) 7.827 5.227 ( 2.492 -0.000 0.718) 2.594 6.068 ( -2.585 0.000 -0.464) 2.627 6.194 ( 9.361 -0.000 -1.493) 9.480 7.064 ( 2.618 0.000 -2.735) 3.786 15.527 ( -1.457 0.000 -1.688) 2.229 15.540 ( -0.112 -0.000 0.103) 0.152 17.924 ( 5.982 -0.000 7.143) 9.317 20.513 ( -3.556 0.000 -5.917) 6.903======================= Grid point 537 (158/175) =======================q-point: ( 0.29 0.54 -0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.640 ( 5.875 -0.000 2.419) 6.354 2.044 ( 4.898 -0.000 4.865) 6.903 3.139 ( -19.027 0.000 -4.804) 19.624 3.974 ( 11.739 -0.000 -1.755) 11.869 4.134 ( 2.862 0.000 -2.216) 3.620 4.438 ( 10.548 -0.000 0.864) 10.583 4.742 ( 29.631 -0.000 4.135) 29.918 5.523 ( 9.611 -0.000 -3.188) 10.126 5.856 ( -7.331 0.000 -0.394) 7.342 6.862 ( 25.509 -0.000 1.025) 25.530 7.208 ( 7.643 -0.000 -3.479) 8.397 15.314 ( -4.379 0.000 -2.550) 5.068 15.534 ( -0.242 0.000 0.034) 0.244 18.290 ( 4.457 -0.000 2.788) 5.257 20.226 ( -5.617 0.000 -2.114) 6.002======================= Grid point 582 (159/175) =======================q-point: (-0.71 -0.29 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 504Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.217 ( 3.774 -3.348 -0.000) 5.045 2.426 ( 55.341 -1.585 -0.000) 55.364 2.731 ( 1.721 14.974 0.000) 15.073 3.803 ( -17.441 -2.102 0.000) 17.567 4.433 ( 12.391 -4.861 -0.000) 13.311 4.486 ( -17.283 -11.372 0.000) 20.689 5.265 ( -3.419 -15.597 -0.000) 15.967 5.692 ( 6.373 -6.490 -0.000) 9.095 5.834 ( 13.323 5.715 -0.000) 14.497 7.273 ( 4.520 -1.925 -0.000) 4.913 7.565 ( -0.750 -35.760 -0.000) 35.768 15.100 ( -11.371 2.653 0.000) 11.676 15.575 ( 2.920 -1.418 -0.000) 3.246 18.417 ( 4.559 -0.790 -0.000) 4.627 20.084 ( -1.085 5.110 0.000) 5.224======================= Grid point 589 (160/175) =======================q-point: (-0.71 -0.29 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 504Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.218 ( 5.274 -5.323 -0.000) 7.493 3.187 ( 3.732 22.218 0.000) 22.529 3.450 ( 4.664 -1.274 -0.000) 4.835 3.666 ( 42.626 3.692 -0.000) 42.786 3.867 ( -21.557 -8.428 0.000) 23.146 4.532 ( 10.875 -9.801 -0.000) 14.640 4.674 ( -3.466 -35.753 -0.000) 35.921 5.691 ( 6.484 -6.516 -0.000) 9.192 6.247 ( 18.602 2.553 -0.000) 18.777 6.859 ( -0.284 -29.525 -0.000) 29.526 7.319 ( 5.844 -4.427 -0.000) 7.331 14.980 ( -11.663 8.610 0.000) 14.496 15.584 ( 0.997 -1.085 -0.000) 1.474 18.479 ( 5.823 -3.995 -0.000) 7.062 20.143 ( -2.708 4.272 0.000) 5.058======================= Grid point 602 (161/175) =======================q-point: ( 0.29 0.54 -0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.977 ( 3.075 -4.443 5.436) 7.665 2.243 ( 57.359 -4.882 3.254) 57.659 3.298 ( 2.657 -35.605 6.852) 36.356 3.678 ( 2.284 8.496 -7.345) 11.461 3.971 ( -7.524 -7.532 -2.247) 10.880 4.110 ( -11.995 -7.569 -1.817) 14.299 4.344 ( 6.625 -8.932 -3.463) 11.648 5.400 ( 4.099 -6.597 2.681) 8.217 6.066 ( 7.853 3.588 -0.840) 8.675 6.415 ( 0.052 -16.784 -1.974) 16.900 7.136 ( 3.457 -4.691 -1.074) 5.925 15.328 ( -7.061 6.292 -0.416) 9.467 15.567 ( 1.640 -0.162 -1.482) 2.216 18.227 ( 4.790 -6.394 3.479) 8.713 20.309 ( -2.113 4.353 -2.953) 5.669======================= Grid point 610 (162/175) =======================q-point: ( 0.33 0.67 -0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 304Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.750 ( 2.819 -0.000 -0.000) 2.819 2.178 ( 2.953 -0.000 -0.000) 2.953 2.713 ( -14.304 0.000 0.000) 14.304 4.106 ( 5.187 -0.000 -0.000) 5.187 4.181 ( 3.671 -0.000 -0.000) 3.671 4.681 ( 12.238 -0.000 -0.000) 12.238 5.320 ( 17.545 -0.000 -0.000) 17.545 5.612 ( 6.020 -0.000 -0.000) 6.020 5.680 ( -9.424 0.000 0.000) 9.424 7.224 ( 1.687 -0.000 -0.000) 1.687 7.572 ( 36.016 -0.000 -0.000) 36.016 15.236 ( -0.211 0.000 0.000) 0.211 15.529 ( -0.221 0.000 0.000) 0.221 18.367 ( 0.665 -0.000 -0.000) 0.665 20.095 ( -5.320 0.000 0.000) 5.320======================= Grid point 615 (163/175) =======================q-point: ( 0.33 0.33 -0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 175Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.219 ( -0.000 -0.000 8.604) 8.604 1.219 ( -0.000 -0.000 8.604) 8.604 1.683 ( -0.000 -0.000 11.284) 11.284 4.034 ( -0.000 -0.000 0.626) 0.626 4.034 ( -0.000 -0.000 0.626) 0.626 4.153 ( 0.000 0.000 -4.540) 4.540 4.153 ( 0.000 0.000 -4.540) 4.540 5.211 ( 0.000 0.000 -1.165) 1.165 6.095 ( 0.000 0.000 -0.477) 0.477 6.095 ( 0.000 0.000 -0.477) 0.477 7.036 ( 0.000 0.000 -3.081) 3.081 15.542 ( -0.000 -0.000 0.109) 0.109 15.542 ( -0.000 -0.000 0.109) 0.109 17.859 ( -0.000 -0.000 7.786) 7.786 20.550 ( 0.000 0.000 -6.637) 6.637======================= Grid point 616 (164/175) =======================q-point: ( 0.33 0.50 -0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.512 ( 6.371 -0.000 3.380) 7.212 1.949 ( 4.196 -0.000 5.389) 6.830 3.272 ( 37.165 -0.000 6.856) 37.792 3.652 ( -6.589 0.000 -7.819) 10.225 4.082 ( 2.232 0.000 -2.635) 3.453 4.236 ( 13.991 -0.000 -2.586) 14.228 4.251 ( 7.690 -0.000 0.816) 7.733 5.356 ( 6.941 -0.000 0.562) 6.964 5.982 ( -5.048 0.000 -0.371) 5.062 6.417 ( 16.886 -0.000 -1.544) 16.957 7.099 ( 4.546 -0.000 -1.291) 4.726 15.414 ( -5.134 0.000 -1.783) 5.435 15.539 ( -0.210 0.000 0.047) 0.215 18.174 ( 6.482 -0.000 3.783) 7.506 20.331 ( -4.566 0.000 -3.175) 5.562======================= Grid point 669 (165/175) =======================q-point: (-0.67 -0.33 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 504Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.129 ( 3.226 -4.807 -0.000) 5.789 2.367 ( 56.983 -3.959 -0.000) 57.121 3.117 ( 2.652 21.772 0.000) 21.933 3.761 ( -12.187 -2.846 0.000) 12.515 4.268 ( -16.150 -9.920 0.000) 18.953 4.297 ( 11.649 -10.384 -0.000) 15.605 4.752 ( -3.262 -32.945 -0.000) 33.106 5.560 ( 5.976 -6.461 -0.000) 8.801 5.955 ( 10.015 5.739 -0.000) 11.543 6.869 ( -0.458 -30.057 -0.000) 30.061 7.214 ( 4.060 -3.808 -0.000) 5.567 15.191 ( -8.524 5.913 0.000) 10.374 15.558 ( 1.584 -0.432 -0.000) 1.642 18.369 ( 4.433 -3.922 -0.000) 5.919 20.187 ( -1.502 4.854 0.000) 5.081======================= Grid point 676 (166/175) =======================q-point: ( 0.33 0.67 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.114 ( 4.733 -4.733 -0.000) 6.693 3.346 ( 19.334 -19.334 -0.000) 27.343 3.592 ( -9.806 9.806 0.000) 13.868 3.599 ( 31.399 -31.399 -0.000) 44.406 3.772 ( -6.160 6.160 0.000) 8.711 3.845 ( 5.491 -5.491 -0.000) 7.766 4.436 ( 6.164 -6.164 -0.000) 8.717 5.558 ( 6.606 -6.606 -0.000) 9.343 6.241 ( 6.267 -6.267 -0.000) 8.862 6.435 ( 9.311 -9.311 -0.000) 13.168 7.219 ( 5.138 -5.138 -0.000) 7.266 15.162 ( -8.947 8.947 0.000) 12.653 15.568 ( 0.649 -0.649 -0.000) 0.918 18.376 ( 5.796 -5.796 -0.000) 8.197 20.222 ( -3.386 3.386 0.000) 4.788======================= Grid point 689 (167/175) =======================q-point: ( 0.33 0.50 -0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.904 ( 2.862 -2.862 5.872) 7.131 2.116 ( 29.750 -29.750 3.762) 42.241 2.212 ( 32.109 -32.109 3.419) 45.538 3.947 ( -5.027 5.027 -0.848) 7.160 3.973 ( -4.265 4.265 -2.811) 6.654 4.013 ( -2.729 2.729 -1.506) 4.142 4.196 ( 6.365 -6.365 -3.994) 9.848 5.287 ( 4.302 -4.302 1.809) 6.347 6.105 ( 1.320 -1.320 -0.223) 1.881 6.184 ( 4.827 -4.827 -1.744) 7.045 7.053 ( 3.199 -3.199 -1.295) 4.705 15.444 ( -4.826 4.826 0.083) 6.826 15.559 ( 0.696 -0.696 -1.036) 1.429 18.105 ( 4.947 -4.947 4.289) 8.207 20.380 ( -2.452 2.452 -3.718) 5.084======================= Grid point 690 (168/175) =======================q-point: ( 0.38 0.62 -0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 276Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.665 ( 5.323 -0.000 -0.000) 5.323 2.095 ( 4.571 -0.000 -0.000) 4.571 3.089 ( -21.430 0.000 0.000) 21.430 3.955 ( 11.732 -0.000 -0.000) 11.732 4.111 ( 3.200 -0.000 -0.000) 3.200 4.448 ( 10.541 -0.000 -0.000) 10.541 4.788 ( 34.139 -0.000 -0.000) 34.139 5.488 ( 6.148 -0.000 -0.000) 6.148 5.851 ( -7.363 0.000 0.000) 7.363 6.874 ( 30.053 -0.000 -0.000) 30.053 7.170 ( 3.579 -0.000 -0.000) 3.579 15.289 ( -4.485 0.000 0.000) 4.485 15.534 ( -0.249 0.000 0.000) 0.249 18.320 ( 3.921 -0.000 -0.000) 3.921 20.202 ( -5.065 0.000 0.000) 5.065======================= Grid point 696 (169/175) =======================q-point: ( 0.38 0.46 -0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 468Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.399 ( 4.257 -0.000 4.078) 5.895 1.879 ( 2.929 -0.000 5.827) 6.522 2.133 ( 59.048 -0.000 3.639) 59.160 3.939 ( -12.300 0.000 -1.065) 12.346 4.043 ( 1.549 0.000 -2.175) 2.670 4.082 ( 3.436 0.000 -3.566) 4.952 4.134 ( 3.730 -0.000 0.127) 3.732 5.239 ( 4.404 -0.000 0.412) 4.423 6.059 ( -2.573 0.000 -0.371) 2.599 6.168 ( 8.077 -0.000 -0.949) 8.132 7.019 ( 3.098 0.000 -1.496) 3.441 15.506 ( -3.491 0.000 -0.547) 3.534 15.542 ( -0.122 0.000 0.056) 0.134 18.051 ( 5.017 -0.000 4.625) 6.824 20.405 ( -2.578 0.000 -4.003) 4.762======================= Grid point 756 (170/175) =======================q-point: (-0.62 -0.38 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 504Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.035 ( 2.806 -4.227 -0.000) 5.074 2.277 ( 58.120 -4.607 -0.000) 58.302 3.400 ( 2.442 -47.401 -0.000) 47.464 3.571 ( 3.019 21.957 0.000) 22.163 3.948 ( -7.176 -8.192 -0.000) 10.891 4.091 ( -15.184 -7.320 0.000) 16.857 4.307 ( 6.524 -9.659 -0.000) 11.656 5.429 ( 5.641 -6.404 -0.000) 8.535 6.056 ( 7.634 4.071 -0.000) 8.652 6.394 ( -0.464 -17.028 -0.000) 17.034 7.125 ( 3.653 -4.638 -0.000) 5.904 15.324 ( -6.448 6.702 0.000) 9.300 15.553 ( 0.881 -0.132 -0.000) 0.891 18.265 ( 4.494 -5.908 -0.000) 7.423 20.276 ( -1.888 3.870 0.000) 4.306======================= Grid point 770 (171/175) =======================q-point: ( 0.42 0.58 -0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 304Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.547 ( 5.928 -0.000 -0.000) 5.928 2.006 ( 4.008 -0.000 -0.000) 4.008 3.376 ( 50.436 -0.000 -0.000) 50.436 3.539 ( -21.832 0.000 0.000) 21.832 4.054 ( 2.307 -0.000 -0.000) 2.307 4.209 ( 15.368 -0.000 -0.000) 15.368 4.260 ( 7.798 -0.000 -0.000) 7.798 5.363 ( 6.163 -0.000 -0.000) 6.163 5.977 ( -5.054 0.000 0.000) 5.054 6.401 ( 16.937 -0.000 -0.000) 16.937 7.086 ( 4.458 -0.000 -0.000) 4.458 15.397 ( -5.710 0.000 0.000) 5.710 15.539 ( -0.216 0.000 0.000) 0.216 18.216 ( 5.974 -0.000 -0.000) 5.974 20.296 ( -4.048 0.000 0.000) 4.048======================= Grid point 776 (172/175) =======================q-point: ( 0.42 0.42 -0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.354 ( -0.000 -0.000 4.346) 4.346 1.354 ( -0.000 -0.000 4.346) 4.346 1.859 ( -0.000 -0.000 5.607) 5.607 4.026 ( 0.000 0.000 -1.387) 1.387 4.026 ( 0.000 0.000 -1.387) 1.387 4.098 ( 0.000 0.000 -0.726) 0.726 4.098 ( 0.000 0.000 -0.726) 0.726 5.191 ( 0.000 0.000 -0.700) 0.700 6.085 ( 0.000 0.000 -0.374) 0.374 6.085 ( 0.000 0.000 -0.374) 0.374 6.985 ( 0.000 0.000 -1.706) 1.706 15.543 ( -0.000 -0.000 0.059) 0.059 15.543 ( -0.000 -0.000 0.059) 0.059 17.996 ( -0.000 -0.000 4.970) 4.970 20.432 ( 0.000 0.000 -4.314) 4.314======================= Grid point 847 (173/175) =======================q-point: ( 0.42 0.58 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 276Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.966 ( 2.444 -2.444 -0.000) 3.456 2.155 ( 29.864 -29.864 -0.000) 42.234 2.248 ( 32.628 -32.628 -0.000) 46.143 3.940 ( -6.884 6.884 0.000) 9.736 3.941 ( -3.120 3.120 0.000) 4.412 3.998 ( -4.449 4.449 0.000) 6.293 4.155 ( 6.516 -6.516 -0.000) 9.215 5.306 ( 5.321 -5.321 -0.000) 7.525 6.103 ( 1.364 -1.364 -0.000) 1.929 6.165 ( 4.216 -4.216 -0.000) 5.963 7.040 ( 3.379 -3.379 -0.000) 4.778 15.445 ( -4.815 4.815 0.000) 6.809 15.549 ( 0.278 -0.278 -0.000) 0.393 18.152 ( 4.618 -4.618 -0.000) 6.531 20.339 ( -2.168 2.168 0.000) 3.066======================= Grid point 854 (174/175) =======================q-point: ( 0.46 0.54 -0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 276Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.442 ( 3.993 -0.000 -0.000) 3.993 1.940 ( 2.292 -0.000 -0.000) 2.292 2.171 ( 59.988 -0.000 -0.000) 59.988 3.928 ( -15.178 0.000 0.000) 15.178 4.019 ( 1.191 -0.000 -0.000) 1.191 4.045 ( 3.994 -0.000 -0.000) 3.994 4.137 ( 4.162 -0.000 -0.000) 4.162 5.244 ( 5.153 -0.000 -0.000) 5.153 6.055 ( -2.572 0.000 0.000) 2.572 6.157 ( 7.594 -0.000 -0.000) 7.594 7.003 ( 3.285 -0.000 -0.000) 3.285 15.501 ( -4.020 0.000 0.000) 4.020 15.543 ( -0.125 0.000 0.000) 0.125 18.101 ( 4.677 -0.000 -0.000) 4.677 20.361 ( -2.272 0.000 0.000) 2.272======================= Grid point 936 (175/175) =======================q-point: (-0.50 -0.50 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.399 ( -0.000 -0.000 0.000) 0.000 1.399 ( -0.000 -0.000 0.000) 0.000 1.917 ( -0.000 -0.000 0.000) 0.000 4.006 ( -0.000 -0.000 0.000) 0.000 4.006 ( -0.000 -0.000 0.000) 0.000 4.095 ( -0.000 -0.000 0.000) 0.000 4.095 ( -0.000 -0.000 0.000) 0.000 5.184 ( -0.000 -0.000 0.000) 0.000 6.081 ( -0.000 -0.000 0.000) 0.000 6.081 ( -0.000 -0.000 0.000) 0.000 6.967 ( -0.000 -0.000 0.000) 0.000 15.544 ( -0.000 -0.000 0.000) 0.000 15.544 ( -0.000 -0.000 0.000) 0.000 18.050 ( -0.000 -0.000 0.000) 0.000 20.385 ( -0.000 -0.000 0.000) 0.000=================== 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 3/25920 10.0 1112.823 1112.823 924.110 -0.000 -0.000 -0.000 3/25920 20.0 283.073 283.073 123.186 0.000 -0.000 -0.000 3/25920 30.0 188.102 188.102 36.587 0.000 -0.000 -0.000 3/25920 40.0 121.555 121.555 18.184 0.000 -0.000 -0.000 3/25920 50.0 84.247 84.247 11.638 0.000 -0.000 -0.000 3/25920 60.0 63.192 63.192 8.572 0.000 -0.000 -0.000 3/25920 70.0 50.318 50.318 6.854 0.000 -0.000 -0.000 3/25920 80.0 41.805 41.805 5.765 0.000 -0.000 -0.000 3/25920 90.0 35.797 35.797 5.010 0.000 -0.000 -0.000 3/25920 100.0 31.333 31.333 4.454 0.000 -0.000 -0.000 3/25920 110.0 27.880 27.880 4.025 0.000 -0.000 -0.000 3/25920 120.0 25.124 25.124 3.682 0.000 -0.000 -0.000 3/25920 130.0 22.869 22.869 3.402 0.000 -0.000 -0.000 3/25920 140.0 20.988 20.988 3.167 0.000 -0.000 -0.000 3/25920 150.0 19.393 19.393 2.968 0.000 -0.000 -0.000 3/25920 160.0 18.024 18.024 2.796 0.000 -0.000 -0.000 3/25920 170.0 16.836 16.836 2.646 0.000 -0.000 -0.000 3/25920 180.0 15.796 15.796 2.513 0.000 -0.000 -0.000 3/25920 190.0 14.877 14.877 2.395 0.000 -0.000 -0.000 3/25920 200.0 14.060 14.060 2.289 0.000 -0.000 -0.000 3/25920 210.0 13.328 13.328 2.192 0.000 -0.000 -0.000 3/25920 220.0 12.670 12.670 2.105 0.000 -0.000 -0.000 3/25920 230.0 12.074 12.074 2.025 0.000 -0.000 -0.000 3/25920 240.0 11.532 11.532 1.951 0.000 -0.000 -0.000 3/25920 250.0 11.038 11.038 1.883 0.000 -0.000 -0.000 3/25920 260.0 10.585 10.585 1.819 0.000 -0.000 -0.000 3/25920 270.0 10.168 10.168 1.760 0.000 -0.000 -0.000 3/25920 280.0 9.783 9.783 1.705 0.000 -0.000 -0.000 3/25920 290.0 9.426 9.426 1.653 0.000 -0.000 -0.000 3/25920 300.0 9.095 9.095 1.605 0.000 -0.000 -0.000 3/25920 310.0 8.787 8.787 1.559 0.000 -0.000 -0.000 3/25920 320.0 8.500 8.500 1.516 0.000 -0.000 -0.000 3/25920 330.0 8.231 8.231 1.475 0.000 -0.000 -0.000 3/25920 340.0 7.978 7.978 1.436 0.000 -0.000 -0.000 3/25920 350.0 7.741 7.741 1.400 0.000 -0.000 -0.000 3/25920 360.0 7.518 7.518 1.365 0.000 -0.000 -0.000 3/25920 370.0 7.308 7.308 1.332 0.000 -0.000 -0.000 3/25920 380.0 7.109 7.109 1.300 0.000 -0.000 -0.000 3/25920 390.0 6.921 6.921 1.270 0.000 -0.000 -0.000 3/25920 400.0 6.742 6.742 1.241 0.000 -0.000 -0.000 3/25920 410.0 6.573 6.573 1.214 0.000 -0.000 -0.000 3/25920 420.0 6.412 6.412 1.187 0.000 -0.000 -0.000 3/25920 430.0 6.259 6.259 1.162 0.000 -0.000 -0.000 3/25920 440.0 6.113 6.113 1.138 0.000 -0.000 -0.000 3/25920 450.0 5.974 5.974 1.115 0.000 -0.000 -0.000 3/25920 460.0 5.841 5.841 1.092 0.000 -0.000 -0.000 3/25920 470.0 5.714 5.714 1.071 0.000 -0.000 -0.000 3/25920 480.0 5.593 5.593 1.050 0.000 -0.000 -0.000 3/25920 490.0 5.476 5.476 1.030 0.000 -0.000 -0.000 3/25920 500.0 5.365 5.365 1.011 0.000 -0.000 -0.000 3/25920 510.0 5.257 5.257 0.993 0.000 -0.000 -0.000 3/25920 520.0 5.154 5.154 0.975 0.000 -0.000 -0.000 3/25920 530.0 5.056 5.056 0.958 0.000 -0.000 -0.000 3/25920 540.0 4.960 4.960 0.941 0.000 -0.000 -0.000 3/25920 550.0 4.869 4.869 0.925 0.000 -0.000 -0.000 3/25920 560.0 4.781 4.781 0.910 0.000 -0.000 -0.000 3/25920 570.0 4.695 4.695 0.895 0.000 -0.000 -0.000 3/25920 580.0 4.613 4.613 0.880 0.000 -0.000 -0.000 3/25920 590.0 4.534 4.534 0.866 0.000 -0.000 -0.000 3/25920 600.0 4.458 4.458 0.852 0.000 -0.000 -0.000 3/25920 610.0 4.384 4.384 0.839 0.000 -0.000 -0.000 3/25920 620.0 4.312 4.312 0.826 0.000 -0.000 -0.000 3/25920 630.0 4.243 4.243 0.814 0.000 -0.000 -0.000 3/25920 640.0 4.176 4.176 0.802 0.000 -0.000 -0.000 3/25920 650.0 4.111 4.111 0.790 0.000 -0.000 -0.000 3/25920 660.0 4.048 4.048 0.779 0.000 -0.000 -0.000 3/25920 670.0 3.987 3.987 0.768 0.000 -0.000 -0.000 3/25920 680.0 3.928 3.928 0.757 0.000 -0.000 -0.000 3/25920 690.0 3.870 3.870 0.746 0.000 -0.000 -0.000 3/25920 700.0 3.814 3.814 0.736 0.000 -0.000 -0.000 3/25920 710.0 3.760 3.760 0.726 0.000 -0.000 -0.000 3/25920 720.0 3.708 3.708 0.717 0.000 -0.000 -0.000 3/25920 730.0 3.656 3.656 0.707 0.000 -0.000 -0.000 3/25920 740.0 3.607 3.607 0.698 0.000 -0.000 -0.000 3/25920 750.0 3.558 3.558 0.689 0.000 -0.000 -0.000 3/25920 760.0 3.511 3.511 0.680 0.000 -0.000 -0.000 3/25920 770.0 3.465 3.465 0.672 0.000 -0.000 -0.000 3/25920 780.0 3.420 3.420 0.664 0.000 -0.000 -0.000 3/25920 790.0 3.377 3.377 0.655 0.000 -0.000 -0.000 3/25920 800.0 3.334 3.334 0.648 0.000 -0.000 -0.000 3/25920 810.0 3.293 3.293 0.640 0.000 -0.000 -0.000 3/25920 820.0 3.252 3.252 0.632 0.000 -0.000 -0.000 3/25920 830.0 3.213 3.213 0.625 0.000 -0.000 -0.000 3/25920 840.0 3.174 3.174 0.618 0.000 -0.000 -0.000 3/25920 850.0 3.137 3.137 0.611 0.000 -0.000 -0.000 3/25920 860.0 3.100 3.100 0.604 0.000 -0.000 -0.000 3/25920 870.0 3.064 3.064 0.597 0.000 -0.000 -0.000 3/25920 880.0 3.029 3.029 0.590 0.000 -0.000 -0.000 3/25920 890.0 2.995 2.995 0.584 0.000 -0.000 -0.000 3/25920 900.0 2.962 2.962 0.578 0.000 -0.000 -0.000 3/25920 910.0 2.929 2.929 0.572 0.000 -0.000 -0.000 3/25920 920.0 2.897 2.897 0.566 0.000 -0.000 -0.000 3/25920 930.0 2.866 2.866 0.560 0.000 -0.000 -0.000 3/25920 940.0 2.835 2.835 0.554 0.000 -0.000 -0.000 3/25920 950.0 2.805 2.805 0.548 0.000 -0.000 -0.000 3/25920 960.0 2.776 2.776 0.543 0.000 -0.000 -0.000 3/25920 970.0 2.747 2.747 0.537 0.000 -0.000 -0.000 3/25920 980.0 2.719 2.719 0.532 0.000 -0.000 -0.000 3/25920 990.0 2.691 2.691 0.527 0.000 -0.000 -0.000 3/25920 1000.0 2.664 2.664 0.521 0.000 -0.000 -0.000 3/25920Thermal conductivity related properties were written into "kappa-m61224.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 19:13:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|