# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/e70bd650-00df-48e1-8857-b513b05111e4/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 SrZnCl4 / I4_1/a (88) / materials id 23034](https://mdr.nims.go.jp/datasets/ef0e748c-a9c6-4c88-8cda-979d377df03a) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 05:16:49]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I4_1/a (88)Number of symmetry operations in supercell: 64------------------------------ primitive cell ------------------------------Lattice vectors: a -3.219317900000000 3.219317900000000 7.137934555000000 b 3.219317900000000 -3.219317900000000 7.137934555000000 c 3.219317900000000 3.219317900000000 -7.137934555000000Atomic positions (fractional): *1 Cl 0.67598373701806 0.57461664701842 0.41550852865588 35.453 2 Cl 0.32461664701842 0.40910811836254 0.39863291000036 35.453 3 Cl 0.07401626298194 0.67538335298158 0.08449147134412 35.453 4 Cl 0.73952479163782 0.32401626298194 0.89863291000036 35.453 5 Cl 0.01047520836218 0.92598373701806 0.60136708999964 35.453 6 Cl 0.59089188163746 0.98952479163782 0.91550852865588 35.453 7 Cl 0.42538335298158 0.84089188163746 0.10136708999964 35.453 8 Cl 0.15910811836254 0.26047520836218 0.58449147134412 35.453 *9 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 10 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 *11 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 12 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.438635800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.438635800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.275869110000000Atomic positions (fractional): *1 Cl 0.15707071932812 0.25843780932776 0.41754592769030 35.453 > 1 2 Cl 0.24156219067224 0.15707071932812 0.16754592769030 35.453 > 2 3 Cl 0.34292928067188 0.74156219067224 0.33245407230970 35.453 > 3 4 Cl 0.24156219067224 0.65707071932812 0.08245407230970 35.453 > 4 5 Cl 0.75843780932776 0.84292928067188 0.16754592769030 35.453 > 5 6 Cl 0.65707071932812 0.25843780932776 0.33245407230970 35.453 > 6 7 Cl 0.75843780932776 0.34292928067188 0.08245407230970 35.453 > 7 8 Cl 0.84292928067188 0.74156219067224 0.41754592769030 35.453 > 8 9 Cl 0.65707071932812 0.75843780932776 0.91754592769030 35.453 > 1 10 Cl 0.74156219067224 0.65707071932812 0.66754592769030 35.453 > 2 11 Cl 0.84292928067188 0.24156219067224 0.83245407230970 35.453 > 3 12 Cl 0.74156219067224 0.15707071932812 0.58245407230970 35.453 > 4 13 Cl 0.25843780932776 0.34292928067188 0.66754592769030 35.453 > 5 14 Cl 0.15707071932812 0.75843780932776 0.83245407230970 35.453 > 6 15 Cl 0.25843780932776 0.84292928067188 0.58245407230970 35.453 > 7 16 Cl 0.34292928067188 0.24156219067224 0.91754592769030 35.453 > 8 *17 Zn 0.50000000000000 0.00000000000000 0.25000000000000 65.380 > 9 18 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 10 19 Zn 0.00000000000000 0.50000000000000 0.75000000000000 65.380 > 9 20 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 10 *21 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 11 22 Sr 0.00000000000000 0.50000000000000 0.25000000000000 87.620 > 12 23 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 11 24 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 12-------------------------------- super cell --------------------------------Lattice vectors: a 12.877271600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.877271600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.275869110000000Atomic positions (fractional): *1 Cl 0.07853535966406 0.12921890466388 0.41754592769030 35.453 > 1 2 Cl 0.57853535966406 0.12921890466388 0.41754592769030 35.453 > 1 3 Cl 0.07853535966406 0.62921890466388 0.41754592769030 35.453 > 1 4 Cl 0.57853535966406 0.62921890466388 0.41754592769030 35.453 > 1 5 Cl 0.12078109533612 0.07853535966406 0.16754592769030 35.453 > 2 6 Cl 0.62078109533612 0.07853535966406 0.16754592769030 35.453 > 2 7 Cl 0.12078109533612 0.57853535966406 0.16754592769030 35.453 > 2 8 Cl 0.62078109533612 0.57853535966406 0.16754592769030 35.453 > 2 9 Cl 0.17146464033594 0.37078109533612 0.33245407230970 35.453 > 3 10 Cl 0.67146464033594 0.37078109533612 0.33245407230970 35.453 > 3 11 Cl 0.17146464033594 0.87078109533612 0.33245407230970 35.453 > 3 12 Cl 0.67146464033594 0.87078109533612 0.33245407230970 35.453 > 3 13 Cl 0.12078109533612 0.32853535966406 0.08245407230970 35.453 > 4 14 Cl 0.62078109533612 0.32853535966406 0.08245407230970 35.453 > 4 15 Cl 0.12078109533612 0.82853535966406 0.08245407230970 35.453 > 4 16 Cl 0.62078109533612 0.82853535966406 0.08245407230970 35.453 > 4 17 Cl 0.37921890466388 0.42146464033594 0.16754592769030 35.453 > 5 18 Cl 0.87921890466388 0.42146464033594 0.16754592769030 35.453 > 5 19 Cl 0.37921890466388 0.92146464033594 0.16754592769030 35.453 > 5 20 Cl 0.87921890466388 0.92146464033594 0.16754592769030 35.453 > 5 21 Cl 0.32853535966406 0.12921890466388 0.33245407230970 35.453 > 6 22 Cl 0.82853535966406 0.12921890466388 0.33245407230970 35.453 > 6 23 Cl 0.32853535966406 0.62921890466388 0.33245407230970 35.453 > 6 24 Cl 0.82853535966406 0.62921890466388 0.33245407230970 35.453 > 6 25 Cl 0.37921890466388 0.17146464033594 0.08245407230970 35.453 > 7 26 Cl 0.87921890466388 0.17146464033594 0.08245407230970 35.453 > 7 27 Cl 0.37921890466388 0.67146464033594 0.08245407230970 35.453 > 7 28 Cl 0.87921890466388 0.67146464033594 0.08245407230970 35.453 > 7 29 Cl 0.42146464033594 0.37078109533612 0.41754592769030 35.453 > 8 30 Cl 0.92146464033594 0.37078109533612 0.41754592769030 35.453 > 8 31 Cl 0.42146464033594 0.87078109533612 0.41754592769030 35.453 > 8 32 Cl 0.92146464033594 0.87078109533612 0.41754592769030 35.453 > 8 33 Cl 0.32853535966406 0.37921890466388 0.91754592769030 35.453 > 1 34 Cl 0.82853535966406 0.37921890466388 0.91754592769030 35.453 > 1 35 Cl 0.32853535966406 0.87921890466388 0.91754592769030 35.453 > 1 36 Cl 0.82853535966406 0.87921890466388 0.91754592769030 35.453 > 1 37 Cl 0.37078109533612 0.32853535966406 0.66754592769030 35.453 > 2 38 Cl 0.87078109533612 0.32853535966406 0.66754592769030 35.453 > 2 39 Cl 0.37078109533612 0.82853535966406 0.66754592769030 35.453 > 2 40 Cl 0.87078109533612 0.82853535966406 0.66754592769030 35.453 > 2 41 Cl 0.42146464033594 0.12078109533612 0.83245407230970 35.453 > 3 42 Cl 0.92146464033594 0.12078109533612 0.83245407230970 35.453 > 3 43 Cl 0.42146464033594 0.62078109533612 0.83245407230970 35.453 > 3 44 Cl 0.92146464033594 0.62078109533612 0.83245407230970 35.453 > 3 45 Cl 0.37078109533612 0.07853535966406 0.58245407230970 35.453 > 4 46 Cl 0.87078109533612 0.07853535966406 0.58245407230970 35.453 > 4 47 Cl 0.37078109533612 0.57853535966406 0.58245407230970 35.453 > 4 48 Cl 0.87078109533612 0.57853535966406 0.58245407230970 35.453 > 4 49 Cl 0.12921890466388 0.17146464033594 0.66754592769030 35.453 > 5 50 Cl 0.62921890466388 0.17146464033594 0.66754592769030 35.453 > 5 51 Cl 0.12921890466388 0.67146464033594 0.66754592769030 35.453 > 5 52 Cl 0.62921890466388 0.67146464033594 0.66754592769030 35.453 > 5 53 Cl 0.07853535966406 0.37921890466388 0.83245407230970 35.453 > 6 54 Cl 0.57853535966406 0.37921890466388 0.83245407230970 35.453 > 6 55 Cl 0.07853535966406 0.87921890466388 0.83245407230970 35.453 > 6 56 Cl 0.57853535966406 0.87921890466388 0.83245407230970 35.453 > 6 57 Cl 0.12921890466388 0.42146464033594 0.58245407230970 35.453 > 7 58 Cl 0.62921890466388 0.42146464033594 0.58245407230970 35.453 > 7 59 Cl 0.12921890466388 0.92146464033594 0.58245407230970 35.453 > 7 60 Cl 0.62921890466388 0.92146464033594 0.58245407230970 35.453 > 7 61 Cl 0.17146464033594 0.12078109533612 0.91754592769030 35.453 > 8 62 Cl 0.67146464033594 0.12078109533612 0.91754592769030 35.453 > 8 63 Cl 0.17146464033594 0.62078109533612 0.91754592769030 35.453 > 8 64 Cl 0.67146464033594 0.62078109533612 0.91754592769030 35.453 > 8 *65 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 9 66 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 9 67 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 9 68 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 9 69 Zn 0.25000000000000 0.25000000000000 0.00000000000000 65.380 > 10 70 Zn 0.75000000000000 0.25000000000000 0.00000000000000 65.380 > 10 71 Zn 0.25000000000000 0.75000000000000 0.00000000000000 65.380 > 10 72 Zn 0.75000000000000 0.75000000000000 0.00000000000000 65.380 > 10 73 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 9 74 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 9 75 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 9 76 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 9 77 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 10 78 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 10 79 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 10 80 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 10 *81 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 11 82 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 11 83 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 11 84 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 11 85 Sr 0.00000000000000 0.25000000000000 0.25000000000000 87.620 > 12 86 Sr 0.50000000000000 0.25000000000000 0.25000000000000 87.620 > 12 87 Sr 0.00000000000000 0.75000000000000 0.25000000000000 87.620 > 12 88 Sr 0.50000000000000 0.75000000000000 0.25000000000000 87.620 > 12 89 Sr 0.25000000000000 0.25000000000000 0.50000000000000 87.620 > 11 90 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 > 11 91 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 > 11 92 Sr 0.75000000000000 0.75000000000000 0.50000000000000 87.620 > 11 93 Sr 0.25000000000000 0.00000000000000 0.75000000000000 87.620 > 12 94 Sr 0.75000000000000 0.00000000000000 0.75000000000000 87.620 > 12 95 Sr 0.25000000000000 0.50000000000000 0.75000000000000 87.620 > 12 96 Sr 0.75000000000000 0.50000000000000 0.75000000000000 87.620 > 12----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.3060011 -0.0000010 0.0000000 0.0000010 3.3060011 0.0000000 0.0000000 0.0000000 3.2182195-------------------------- Born effective charges -------------------------- 1 Cl -1.0882983 -0.3636115 -0.0417290 -0.3554967 -1.2841703 0.3459703 -0.0094388 0.4028183 -1.1564716 2 Cl -1.2841703 0.3554967 -0.3459703 0.3636115 -1.0882983 -0.0417290 -0.4028183 -0.0094388 -1.1564716 3 Cl -1.0882983 -0.3636115 -0.0417290 -0.3554967 -1.2841703 0.3459703 -0.0094388 0.4028183 -1.1564716 4 Cl -1.2841703 0.3554967 0.3459703 0.3636115 -1.0882983 0.0417290 0.4028183 0.0094388 -1.1564716 5 Cl -1.2841703 0.3554967 0.3459703 0.3636115 -1.0882983 0.0417290 0.4028183 0.0094388 -1.1564716 6 Cl -1.0882983 -0.3636115 0.0417290 -0.3554967 -1.2841703 -0.3459703 0.0094388 -0.4028183 -1.1564716 7 Cl -1.2841703 0.3554967 -0.3459703 0.3636115 -1.0882983 -0.0417290 -0.4028183 -0.0094388 -1.1564716 8 Cl -1.0882983 -0.3636115 0.0417290 -0.3554967 -1.2841703 -0.3459703 0.0094388 -0.4028183 -1.1564716 9 Zn 2.1837257 -0.0333819 0.0000000 0.0333819 2.1837257 0.0000000 0.0000000 0.0000000 1.9344450 10 Zn 2.1837257 -0.0333819 0.0000000 0.0333819 2.1837257 0.0000000 0.0000000 0.0000000 1.9344450 11 Sr 2.5612115 0.0496116 0.0000000 -0.0496116 2.5612115 0.0000000 0.0000000 0.0000000 2.6914413 12 Sr 2.5612115 0.0496116 0.0000000 -0.0496116 2.5612115 0.0000000 0.0000000 0.0000000 2.6914413----------------------------------------------------------------------------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: 288/288Permutation basis: 6624/6624Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 696Number of blocks in projector: 696Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 280Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 178Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 146Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 92Use standard eigh solver.Tree of FC basis block matrices:- (696, 682), data: False|-- (92, 89), data: True|-- (146, 143), data: True|-- (178, 174), data: True|-- (280, 276), data: True-----Solver_atoms: 1 -- 96 / 96Time (Solver_compr_matrix_reshape): 0.005Solver_block: 100 / 240 - Time: 0.548Solver_block: 200 / 240 - Time: 0.562Solver_block: 240 / 240 - Time: 0.280Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.406--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 288/288Permutation basis: 6624/6624Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 696Number of blocks in projector: 696Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 280Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 178Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 146Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 92Use standard eigh solver.Tree of FC basis block matrices:- (696, 682), data: False|-- (92, 89), data: True|-- (146, 143), data: True|-- (178, 174), data: True|-- (280, 276), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 05:16:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:16:59]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 1]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I4_1/a (88)------------------------------ primitive cell ------------------------------Lattice vectors: a -3.219317900000000 3.219317900000000 7.137934555000000 b 3.219317900000000 -3.219317900000000 7.137934555000000 c 3.219317900000000 3.219317900000000 -7.137934555000000Atomic positions (fractional): 1 Cl 0.67598373701806 0.57461664701842 0.41550852865588 35.453 2 Cl 0.32461664701842 0.40910811836254 0.39863291000036 35.453 3 Cl 0.07401626298194 0.67538335298158 0.08449147134412 35.453 4 Cl 0.73952479163782 0.32401626298194 0.89863291000036 35.453 5 Cl 0.01047520836218 0.92598373701806 0.60136708999964 35.453 6 Cl 0.59089188163746 0.98952479163782 0.91550852865588 35.453 7 Cl 0.42538335298158 0.84089188163746 0.10136708999964 35.453 8 Cl 0.15910811836254 0.26047520836218 0.58449147134412 35.453 9 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 10 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 11 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 12 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620-------------------------------- supercell ---------------------------------Lattice vectors: a 12.877271600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.877271600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.275869110000000Atomic positions (fractional): 1 Cl 0.07853535966406 0.12921890466388 0.41754592769030 35.453 > 1 2 Cl 0.57853535966406 0.12921890466388 0.41754592769030 35.453 > 1 3 Cl 0.07853535966406 0.62921890466388 0.41754592769030 35.453 > 1 4 Cl 0.57853535966406 0.62921890466388 0.41754592769030 35.453 > 1 5 Cl 0.12078109533612 0.07853535966406 0.16754592769030 35.453 > 5 6 Cl 0.62078109533612 0.07853535966406 0.16754592769030 35.453 > 5 7 Cl 0.12078109533612 0.57853535966406 0.16754592769030 35.453 > 5 8 Cl 0.62078109533612 0.57853535966406 0.16754592769030 35.453 > 5 9 Cl 0.17146464033594 0.37078109533612 0.33245407230970 35.453 > 9 10 Cl 0.67146464033594 0.37078109533612 0.33245407230970 35.453 > 9 11 Cl 0.17146464033594 0.87078109533612 0.33245407230970 35.453 > 9 12 Cl 0.67146464033594 0.87078109533612 0.33245407230970 35.453 > 9 13 Cl 0.12078109533612 0.32853535966406 0.08245407230970 35.453 > 13 14 Cl 0.62078109533612 0.32853535966406 0.08245407230970 35.453 > 13 15 Cl 0.12078109533612 0.82853535966406 0.08245407230970 35.453 > 13 16 Cl 0.62078109533612 0.82853535966406 0.08245407230970 35.453 > 13 17 Cl 0.37921890466388 0.42146464033594 0.16754592769030 35.453 > 17 18 Cl 0.87921890466388 0.42146464033594 0.16754592769030 35.453 > 17 19 Cl 0.37921890466388 0.92146464033594 0.16754592769030 35.453 > 17 20 Cl 0.87921890466388 0.92146464033594 0.16754592769030 35.453 > 17 21 Cl 0.32853535966406 0.12921890466388 0.33245407230970 35.453 > 21 22 Cl 0.82853535966406 0.12921890466388 0.33245407230970 35.453 > 21 23 Cl 0.32853535966406 0.62921890466388 0.33245407230970 35.453 > 21 24 Cl 0.82853535966406 0.62921890466388 0.33245407230970 35.453 > 21 25 Cl 0.37921890466388 0.17146464033594 0.08245407230970 35.453 > 25 26 Cl 0.87921890466388 0.17146464033594 0.08245407230970 35.453 > 25 27 Cl 0.37921890466388 0.67146464033594 0.08245407230970 35.453 > 25 28 Cl 0.87921890466388 0.67146464033594 0.08245407230970 35.453 > 25 29 Cl 0.42146464033594 0.37078109533612 0.41754592769030 35.453 > 29 30 Cl 0.92146464033594 0.37078109533612 0.41754592769030 35.453 > 29 31 Cl 0.42146464033594 0.87078109533612 0.41754592769030 35.453 > 29 32 Cl 0.92146464033594 0.87078109533612 0.41754592769030 35.453 > 29 33 Cl 0.32853535966406 0.37921890466388 0.91754592769030 35.453 > 1 34 Cl 0.82853535966406 0.37921890466388 0.91754592769030 35.453 > 1 35 Cl 0.32853535966406 0.87921890466388 0.91754592769030 35.453 > 1 36 Cl 0.82853535966406 0.87921890466388 0.91754592769030 35.453 > 1 37 Cl 0.37078109533612 0.32853535966406 0.66754592769030 35.453 > 5 38 Cl 0.87078109533612 0.32853535966406 0.66754592769030 35.453 > 5 39 Cl 0.37078109533612 0.82853535966406 0.66754592769030 35.453 > 5 40 Cl 0.87078109533612 0.82853535966406 0.66754592769030 35.453 > 5 41 Cl 0.42146464033594 0.12078109533612 0.83245407230970 35.453 > 9 42 Cl 0.92146464033594 0.12078109533612 0.83245407230970 35.453 > 9 43 Cl 0.42146464033594 0.62078109533612 0.83245407230970 35.453 > 9 44 Cl 0.92146464033594 0.62078109533612 0.83245407230970 35.453 > 9 45 Cl 0.37078109533612 0.07853535966406 0.58245407230970 35.453 > 13 46 Cl 0.87078109533612 0.07853535966406 0.58245407230970 35.453 > 13 47 Cl 0.37078109533612 0.57853535966406 0.58245407230970 35.453 > 13 48 Cl 0.87078109533612 0.57853535966406 0.58245407230970 35.453 > 13 49 Cl 0.12921890466388 0.17146464033594 0.66754592769030 35.453 > 17 50 Cl 0.62921890466388 0.17146464033594 0.66754592769030 35.453 > 17 51 Cl 0.12921890466388 0.67146464033594 0.66754592769030 35.453 > 17 52 Cl 0.62921890466388 0.67146464033594 0.66754592769030 35.453 > 17 53 Cl 0.07853535966406 0.37921890466388 0.83245407230970 35.453 > 21 54 Cl 0.57853535966406 0.37921890466388 0.83245407230970 35.453 > 21 55 Cl 0.07853535966406 0.87921890466388 0.83245407230970 35.453 > 21 56 Cl 0.57853535966406 0.87921890466388 0.83245407230970 35.453 > 21 57 Cl 0.12921890466388 0.42146464033594 0.58245407230970 35.453 > 25 58 Cl 0.62921890466388 0.42146464033594 0.58245407230970 35.453 > 25 59 Cl 0.12921890466388 0.92146464033594 0.58245407230970 35.453 > 25 60 Cl 0.62921890466388 0.92146464033594 0.58245407230970 35.453 > 25 61 Cl 0.17146464033594 0.12078109533612 0.91754592769030 35.453 > 29 62 Cl 0.67146464033594 0.12078109533612 0.91754592769030 35.453 > 29 63 Cl 0.17146464033594 0.62078109533612 0.91754592769030 35.453 > 29 64 Cl 0.67146464033594 0.62078109533612 0.91754592769030 35.453 > 29 65 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 65 66 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 65 67 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 65 68 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 65 69 Zn 0.25000000000000 0.25000000000000 0.00000000000000 65.380 > 69 70 Zn 0.75000000000000 0.25000000000000 0.00000000000000 65.380 > 69 71 Zn 0.25000000000000 0.75000000000000 0.00000000000000 65.380 > 69 72 Zn 0.75000000000000 0.75000000000000 0.00000000000000 65.380 > 69 73 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 65 74 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 65 75 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 65 76 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 65 77 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 69 78 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 69 79 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 69 80 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 69 81 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 81 82 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 81 83 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 81 84 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 81 85 Sr 0.00000000000000 0.25000000000000 0.25000000000000 87.620 > 85 86 Sr 0.50000000000000 0.25000000000000 0.25000000000000 87.620 > 85 87 Sr 0.00000000000000 0.75000000000000 0.25000000000000 87.620 > 85 88 Sr 0.50000000000000 0.75000000000000 0.25000000000000 87.620 > 85 89 Sr 0.25000000000000 0.25000000000000 0.50000000000000 87.620 > 81 90 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 > 81 91 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 > 81 92 Sr 0.75000000000000 0.75000000000000 0.50000000000000 87.620 > 81 93 Sr 0.25000000000000 0.00000000000000 0.75000000000000 87.620 > 85 94 Sr 0.75000000000000 0.00000000000000 0.75000000000000 87.620 > 85 95 Sr 0.25000000000000 0.50000000000000 0.75000000000000 87.620 > 85 96 Sr 0.75000000000000 0.50000000000000 0.75000000000000 87.620 > 85----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.3060011 -0.0000010 0.0000000 0.0000010 3.3060011 0.0000000 0.0000000 0.0000000 3.2182195-------------------------- Born effective charges -------------------------- 1 Cl -1.0882983 -0.3636115 -0.0417290 -0.3554967 -1.2841703 0.3459703 -0.0094388 0.4028183 -1.1564716 2 Cl -1.2841703 0.3554967 -0.3459703 0.3636115 -1.0882983 -0.0417290 -0.4028183 -0.0094388 -1.1564716 3 Cl -1.0882983 -0.3636115 -0.0417290 -0.3554967 -1.2841703 0.3459703 -0.0094388 0.4028183 -1.1564716 4 Cl -1.2841703 0.3554967 0.3459703 0.3636115 -1.0882983 0.0417290 0.4028183 0.0094388 -1.1564716 5 Cl -1.2841703 0.3554967 0.3459703 0.3636115 -1.0882983 0.0417290 0.4028183 0.0094388 -1.1564716 6 Cl -1.0882983 -0.3636115 0.0417290 -0.3554967 -1.2841703 -0.3459703 0.0094388 -0.4028183 -1.1564716 7 Cl -1.2841703 0.3554967 -0.3459703 0.3636115 -1.0882983 -0.0417290 -0.4028183 -0.0094388 -1.1564716 8 Cl -1.0882983 -0.3636115 0.0417290 -0.3554967 -1.2841703 -0.3459703 0.0094388 -0.4028183 -1.1564716 9 Zn 2.1837257 -0.0333819 0.0000000 0.0333819 2.1837257 0.0000000 0.0000000 0.0000000 1.9344450 10 Zn 2.1837257 -0.0333819 0.0000000 0.0333819 2.1837257 0.0000000 0.0000000 0.0000000 1.9344450 11 Sr 2.5612115 0.0496116 0.0000000 -0.0496116 2.5612115 0.0000000 0.0000000 0.0000000 2.6914413 12 Sr 2.5612115 0.0496116 0.0000000 -0.0496116 2.5612115 0.0000000 0.0000000 0.0000000 2.6914413----------------------------------------------------------------------------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 0.0100 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]Computing fc3[ 81, 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: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000001 (xy) -0.00000001 (xy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:17:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:17:08]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 1]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I4_1/a (88)------------------------------ primitive cell ------------------------------Lattice vectors: a -3.219317900000000 3.219317900000000 7.137934555000000 b 3.219317900000000 -3.219317900000000 7.137934555000000 c 3.219317900000000 3.219317900000000 -7.137934555000000Atomic positions (fractional): 1 Cl 0.67598373701806 0.57461664701842 0.41550852865588 35.453 2 Cl 0.32461664701842 0.40910811836254 0.39863291000036 35.453 3 Cl 0.07401626298194 0.67538335298158 0.08449147134412 35.453 4 Cl 0.73952479163782 0.32401626298194 0.89863291000036 35.453 5 Cl 0.01047520836218 0.92598373701806 0.60136708999964 35.453 6 Cl 0.59089188163746 0.98952479163782 0.91550852865588 35.453 7 Cl 0.42538335298158 0.84089188163746 0.10136708999964 35.453 8 Cl 0.15910811836254 0.26047520836218 0.58449147134412 35.453 9 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 10 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 11 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 12 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620-------------------------------- supercell ---------------------------------Lattice vectors: a 12.877271600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.877271600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.275869110000000Atomic positions (fractional): 1 Cl 0.07853535966406 0.12921890466388 0.41754592769030 35.453 > 1 2 Cl 0.57853535966406 0.12921890466388 0.41754592769030 35.453 > 1 3 Cl 0.07853535966406 0.62921890466388 0.41754592769030 35.453 > 1 4 Cl 0.57853535966406 0.62921890466388 0.41754592769030 35.453 > 1 5 Cl 0.12078109533612 0.07853535966406 0.16754592769030 35.453 > 5 6 Cl 0.62078109533612 0.07853535966406 0.16754592769030 35.453 > 5 7 Cl 0.12078109533612 0.57853535966406 0.16754592769030 35.453 > 5 8 Cl 0.62078109533612 0.57853535966406 0.16754592769030 35.453 > 5 9 Cl 0.17146464033594 0.37078109533612 0.33245407230970 35.453 > 9 10 Cl 0.67146464033594 0.37078109533612 0.33245407230970 35.453 > 9 11 Cl 0.17146464033594 0.87078109533612 0.33245407230970 35.453 > 9 12 Cl 0.67146464033594 0.87078109533612 0.33245407230970 35.453 > 9 13 Cl 0.12078109533612 0.32853535966406 0.08245407230970 35.453 > 13 14 Cl 0.62078109533612 0.32853535966406 0.08245407230970 35.453 > 13 15 Cl 0.12078109533612 0.82853535966406 0.08245407230970 35.453 > 13 16 Cl 0.62078109533612 0.82853535966406 0.08245407230970 35.453 > 13 17 Cl 0.37921890466388 0.42146464033594 0.16754592769030 35.453 > 17 18 Cl 0.87921890466388 0.42146464033594 0.16754592769030 35.453 > 17 19 Cl 0.37921890466388 0.92146464033594 0.16754592769030 35.453 > 17 20 Cl 0.87921890466388 0.92146464033594 0.16754592769030 35.453 > 17 21 Cl 0.32853535966406 0.12921890466388 0.33245407230970 35.453 > 21 22 Cl 0.82853535966406 0.12921890466388 0.33245407230970 35.453 > 21 23 Cl 0.32853535966406 0.62921890466388 0.33245407230970 35.453 > 21 24 Cl 0.82853535966406 0.62921890466388 0.33245407230970 35.453 > 21 25 Cl 0.37921890466388 0.17146464033594 0.08245407230970 35.453 > 25 26 Cl 0.87921890466388 0.17146464033594 0.08245407230970 35.453 > 25 27 Cl 0.37921890466388 0.67146464033594 0.08245407230970 35.453 > 25 28 Cl 0.87921890466388 0.67146464033594 0.08245407230970 35.453 > 25 29 Cl 0.42146464033594 0.37078109533612 0.41754592769030 35.453 > 29 30 Cl 0.92146464033594 0.37078109533612 0.41754592769030 35.453 > 29 31 Cl 0.42146464033594 0.87078109533612 0.41754592769030 35.453 > 29 32 Cl 0.92146464033594 0.87078109533612 0.41754592769030 35.453 > 29 33 Cl 0.32853535966406 0.37921890466388 0.91754592769030 35.453 > 1 34 Cl 0.82853535966406 0.37921890466388 0.91754592769030 35.453 > 1 35 Cl 0.32853535966406 0.87921890466388 0.91754592769030 35.453 > 1 36 Cl 0.82853535966406 0.87921890466388 0.91754592769030 35.453 > 1 37 Cl 0.37078109533612 0.32853535966406 0.66754592769030 35.453 > 5 38 Cl 0.87078109533612 0.32853535966406 0.66754592769030 35.453 > 5 39 Cl 0.37078109533612 0.82853535966406 0.66754592769030 35.453 > 5 40 Cl 0.87078109533612 0.82853535966406 0.66754592769030 35.453 > 5 41 Cl 0.42146464033594 0.12078109533612 0.83245407230970 35.453 > 9 42 Cl 0.92146464033594 0.12078109533612 0.83245407230970 35.453 > 9 43 Cl 0.42146464033594 0.62078109533612 0.83245407230970 35.453 > 9 44 Cl 0.92146464033594 0.62078109533612 0.83245407230970 35.453 > 9 45 Cl 0.37078109533612 0.07853535966406 0.58245407230970 35.453 > 13 46 Cl 0.87078109533612 0.07853535966406 0.58245407230970 35.453 > 13 47 Cl 0.37078109533612 0.57853535966406 0.58245407230970 35.453 > 13 48 Cl 0.87078109533612 0.57853535966406 0.58245407230970 35.453 > 13 49 Cl 0.12921890466388 0.17146464033594 0.66754592769030 35.453 > 17 50 Cl 0.62921890466388 0.17146464033594 0.66754592769030 35.453 > 17 51 Cl 0.12921890466388 0.67146464033594 0.66754592769030 35.453 > 17 52 Cl 0.62921890466388 0.67146464033594 0.66754592769030 35.453 > 17 53 Cl 0.07853535966406 0.37921890466388 0.83245407230970 35.453 > 21 54 Cl 0.57853535966406 0.37921890466388 0.83245407230970 35.453 > 21 55 Cl 0.07853535966406 0.87921890466388 0.83245407230970 35.453 > 21 56 Cl 0.57853535966406 0.87921890466388 0.83245407230970 35.453 > 21 57 Cl 0.12921890466388 0.42146464033594 0.58245407230970 35.453 > 25 58 Cl 0.62921890466388 0.42146464033594 0.58245407230970 35.453 > 25 59 Cl 0.12921890466388 0.92146464033594 0.58245407230970 35.453 > 25 60 Cl 0.62921890466388 0.92146464033594 0.58245407230970 35.453 > 25 61 Cl 0.17146464033594 0.12078109533612 0.91754592769030 35.453 > 29 62 Cl 0.67146464033594 0.12078109533612 0.91754592769030 35.453 > 29 63 Cl 0.17146464033594 0.62078109533612 0.91754592769030 35.453 > 29 64 Cl 0.67146464033594 0.62078109533612 0.91754592769030 35.453 > 29 65 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 65 66 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 65 67 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 65 68 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 65 69 Zn 0.25000000000000 0.25000000000000 0.00000000000000 65.380 > 69 70 Zn 0.75000000000000 0.25000000000000 0.00000000000000 65.380 > 69 71 Zn 0.25000000000000 0.75000000000000 0.00000000000000 65.380 > 69 72 Zn 0.75000000000000 0.75000000000000 0.00000000000000 65.380 > 69 73 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 65 74 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 65 75 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 65 76 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 65 77 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 69 78 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 69 79 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 69 80 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 69 81 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 81 82 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 81 83 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 81 84 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 81 85 Sr 0.00000000000000 0.25000000000000 0.25000000000000 87.620 > 85 86 Sr 0.50000000000000 0.25000000000000 0.25000000000000 87.620 > 85 87 Sr 0.00000000000000 0.75000000000000 0.25000000000000 87.620 > 85 88 Sr 0.50000000000000 0.75000000000000 0.25000000000000 87.620 > 85 89 Sr 0.25000000000000 0.25000000000000 0.50000000000000 87.620 > 81 90 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 > 81 91 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 > 81 92 Sr 0.75000000000000 0.75000000000000 0.50000000000000 87.620 > 81 93 Sr 0.25000000000000 0.00000000000000 0.75000000000000 87.620 > 85 94 Sr 0.75000000000000 0.00000000000000 0.75000000000000 87.620 > 85 95 Sr 0.25000000000000 0.50000000000000 0.75000000000000 87.620 > 85 96 Sr 0.75000000000000 0.50000000000000 0.75000000000000 87.620 > 85----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 3.3060011 -0.0000010 0.0000000 0.0000010 3.3060011 0.0000000 0.0000000 0.0000000 3.2182195-------------------------- Born effective charges -------------------------- 1 Cl -1.0882983 -0.3636115 -0.0417290 -0.3554967 -1.2841703 0.3459703 -0.0094388 0.4028183 -1.1564716 2 Cl -1.2841703 0.3554967 -0.3459703 0.3636115 -1.0882983 -0.0417290 -0.4028183 -0.0094388 -1.1564716 3 Cl -1.0882983 -0.3636115 -0.0417290 -0.3554967 -1.2841703 0.3459703 -0.0094388 0.4028183 -1.1564716 4 Cl -1.2841703 0.3554967 0.3459703 0.3636115 -1.0882983 0.0417290 0.4028183 0.0094388 -1.1564716 5 Cl -1.2841703 0.3554967 0.3459703 0.3636115 -1.0882983 0.0417290 0.4028183 0.0094388 -1.1564716 6 Cl -1.0882983 -0.3636115 0.0417290 -0.3554967 -1.2841703 -0.3459703 0.0094388 -0.4028183 -1.1564716 7 Cl -1.2841703 0.3554967 -0.3459703 0.3636115 -1.0882983 -0.0417290 -0.4028183 -0.0094388 -1.1564716 8 Cl -1.0882983 -0.3636115 0.0417290 -0.3554967 -1.2841703 -0.3459703 0.0094388 -0.4028183 -1.1564716 9 Zn 2.1837257 -0.0333819 0.0000000 0.0333819 2.1837257 0.0000000 0.0000000 0.0000000 1.9344450 10 Zn 2.1837257 -0.0333819 0.0000000 0.0333819 2.1837257 0.0000000 0.0000000 0.0000000 1.9344450 11 Sr 2.5612115 0.0496116 0.0000000 -0.0496116 2.5612115 0.0000000 0.0000000 0.0000000 2.6914413 12 Sr 2.5612115 0.0496116 0.0000000 -0.0496116 2.5612115 0.0000000 0.0000000 0.0000000 2.6914413----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz)Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... Generalized regular grid: [ 4 8 16 ]Grid generation matrix: [ 0 8 8 ] [ 8 0 8 ] [ 4 4 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: 0.62, Number of G-points: 297, Lambda: 0.12Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/86) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 86Calculating 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 1.797 ( 0.000 0.000 0.000) 0.000 1.797 ( 0.000 -0.000 0.000) 0.000 1.841 ( 0.000 0.000 0.000) 0.000 1.841 ( 0.000 0.000 -0.000) 0.000 1.917 ( -0.000 0.000 0.000) 0.000 2.546 ( 0.000 0.000 -0.000) 0.000 2.848 ( -0.000 0.000 0.000) 0.000 2.882 ( 0.000 0.000 0.000) 0.000 2.882 ( 0.000 -0.000 0.000) 0.000 3.064 ( 0.000 0.000 0.000) 0.000 3.074 ( 0.000 0.000 -0.000) 0.000 3.310 ( 0.000 0.000 -0.000) 0.000 3.689 ( 0.000 -0.000 0.000) 0.000 3.689 ( 0.000 0.000 0.000) 0.000 3.776 ( 0.000 0.000 0.000) 0.000 3.776 ( 0.000 0.000 0.000) 0.000 4.017 ( 0.000 0.000 0.000) 0.000 4.143 ( -0.000 0.000 0.000) 0.000 4.682 ( 0.000 0.000 -0.000) 0.000 4.682 ( -0.000 0.000 0.000) 0.000 5.257 ( -0.000 0.000 0.000) 0.000 5.262 ( 0.000 -0.000 0.000) 0.000 5.262 ( 0.000 -0.000 -0.000) 0.000 5.504 ( -0.000 0.000 0.000) 0.000 5.663 ( -0.000 -0.000 0.000) 0.000 7.534 ( 0.000 0.000 -0.000) 0.000 8.028 ( 0.000 0.000 0.000) 0.000 8.136 ( 0.000 -0.000 -0.000) 0.000 8.136 ( 0.000 0.000 -0.000) 0.000 8.307 ( 0.000 0.000 0.000) 0.000 8.435 ( -0.000 0.000 0.000) 0.000 8.581 ( 0.000 0.000 -0.000) 0.000 8.581 ( 0.000 0.000 -0.000) 0.000======================= Grid point 1 (2/86) =======================q-point: ( 0.00 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.857 ( 17.397 -1.069 6.418) 18.574 0.931 ( 17.745 -6.229 8.139) 20.492 1.646 ( 25.256 3.584 8.124) 26.771 1.808 ( 2.561 -5.728 -6.345) 8.923 1.942 ( 5.592 1.319 2.347) 6.207 1.963 ( 8.474 3.904 -6.817) 11.555 2.113 ( 7.566 -6.682 5.854) 11.669 2.309 ( -8.805 2.322 -8.898) 12.731 2.374 ( 8.739 3.896 0.927) 9.613 2.604 ( -4.571 -0.536 3.948) 6.064 2.708 ( -3.506 4.144 -5.232) 7.540 2.886 ( -5.771 2.024 3.563) 7.078 2.937 ( -5.442 1.405 -4.346) 7.105 3.046 ( -2.538 -7.333 -1.279) 7.864 3.315 ( 2.835 0.752 4.110) 5.049 3.367 ( -6.359 0.495 -7.486) 9.835 3.615 ( -3.076 9.094 -0.966) 9.649 3.779 ( -5.743 -7.469 5.704) 11.014 3.915 ( 0.670 -6.110 3.358) 7.004 4.118 ( -0.745 4.899 -0.900) 5.036 4.281 ( 5.984 2.082 -0.062) 6.336 4.597 ( -2.643 0.019 -0.359) 2.667 5.107 ( -6.333 -2.244 -1.228) 6.830 5.182 ( 5.067 -2.682 -9.490) 11.087 5.243 ( 2.843 1.383 -3.721) 4.883 5.315 ( 2.078 1.215 0.992) 2.604 5.641 ( -4.080 -0.137 4.509) 6.082 5.755 ( -11.320 -0.556 14.455) 18.369 7.614 ( -0.101 3.152 -0.158) 3.158 7.749 ( -7.077 -8.826 2.410) 11.567 8.282 ( -1.298 0.130 0.388) 1.361 8.332 ( 3.842 6.429 1.012) 7.557 8.440 ( 0.416 2.383 -0.399) 2.452 8.553 ( -1.360 2.076 1.116) 2.721 8.577 ( -0.220 -3.660 -0.064) 3.667 9.177 ( 3.590 -1.328 -8.430) 9.258======================= Grid point 2 (3/86) =======================q-point: ( 0.00 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.442 ( 0.000 0.000 0.000) 0.000 1.473 ( 0.000 -0.000 0.000) 0.000 1.582 ( 0.000 -0.000 0.000) 0.000 1.787 ( 0.000 -0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.148 ( -0.000 -0.000 -0.000) 0.000 2.203 ( 0.000 -0.000 -0.000) 0.000 2.329 ( 0.000 0.000 0.000) 0.000 2.542 ( 0.000 -0.000 -0.000) 0.000 2.686 ( 0.000 0.000 -0.000) 0.000 2.721 ( 0.000 -0.000 -0.000) 0.000 2.769 ( -0.000 -0.000 0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 3.064 ( 0.000 0.000 0.000) 0.000 3.324 ( 0.000 -0.000 0.000) 0.000 3.457 ( 0.000 0.000 0.000) 0.000 3.511 ( 0.000 0.000 -0.000) 0.000 3.516 ( -0.000 -0.000 0.000) 0.000 3.856 ( 0.000 0.000 0.000) 0.000 3.971 ( 0.000 -0.000 0.000) 0.000 4.453 ( 0.000 -0.000 -0.000) 0.000 4.567 ( 0.000 0.000 0.000) 0.000 4.906 ( 0.000 0.000 0.000) 0.000 5.198 ( 0.000 -0.000 0.000) 0.000 5.362 ( 0.000 0.000 0.000) 0.000 5.391 ( -0.000 -0.000 0.000) 0.000 5.529 ( 0.000 -0.000 0.000) 0.000 5.604 ( 0.000 -0.000 -0.000) 0.000 7.496 ( 0.000 -0.000 0.000) 0.000 7.732 ( 0.000 0.000 0.000) 0.000 8.249 ( 0.000 -0.000 0.000) 0.000 8.426 ( 0.000 -0.000 0.000) 0.000 8.449 ( 0.000 0.000 0.000) 0.000 8.528 ( 0.000 -0.000 -0.000) 0.000 8.570 ( 0.000 0.000 0.000) 0.000 9.169 ( 0.000 0.000 0.000) 0.000======================= Grid point 5 (4/86) =======================q-point: ( 0.00 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.575 ( 14.350 14.621 -0.000) 20.486 0.590 ( 7.238 21.879 -0.000) 23.045 1.134 ( 29.235 22.370 -0.000) 36.811 1.828 ( 0.504 2.241 -0.000) 2.297 1.841 ( -1.981 1.929 -0.000) 2.765 1.939 ( 0.656 2.481 -0.000) 2.567 1.999 ( 8.599 5.187 -0.000) 10.042 2.365 ( 7.460 3.743 -0.000) 8.346 2.541 ( -8.950 -8.982 0.000) 12.680 2.572 ( 2.702 0.597 -0.000) 2.767 2.859 ( -0.787 -7.507 0.000) 7.549 2.907 ( -2.931 0.065 0.000) 2.932 2.946 ( -6.333 -0.993 0.000) 6.411 3.147 ( -6.582 -6.857 0.000) 9.504 3.217 ( 5.369 6.239 -0.000) 8.231 3.541 ( -11.108 -10.803 0.000) 15.495 3.592 ( 0.334 -9.495 0.000) 9.501 3.845 ( 2.677 10.074 -0.000) 10.423 3.858 ( -2.812 5.062 -0.000) 5.791 4.108 ( 9.012 -0.384 -0.000) 9.020 4.205 ( 2.157 1.918 -0.000) 2.886 4.729 ( 3.498 1.034 -0.000) 3.647 5.133 ( -7.234 -1.150 0.000) 7.324 5.191 ( -5.180 -1.323 0.000) 5.346 5.247 ( 1.375 -2.522 0.000) 2.873 5.486 ( -1.333 -1.459 0.000) 1.976 5.503 ( -0.244 0.332 -0.000) 0.412 5.629 ( -1.627 -1.529 0.000) 2.233 7.580 ( 2.607 1.873 -0.000) 3.210 7.903 ( -12.257 2.844 0.000) 12.583 8.194 ( 9.146 -6.776 -0.000) 11.382 8.290 ( -0.650 -0.822 0.000) 1.048 8.449 ( 1.721 0.395 -0.000) 1.766 8.537 ( -1.844 -2.466 0.000) 3.079 8.600 ( 0.147 1.601 -0.000) 1.607 9.260 ( -1.271 0.235 0.000) 1.293======================= Grid point 6 (5/86) =======================q-point: ( 0.00 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.135 ( 12.356 1.933 5.891) 13.824 1.263 ( 14.276 4.292 6.285) 16.177 1.709 ( -4.928 0.944 -5.228) 7.246 1.921 ( 0.824 -0.634 4.304) 4.428 1.964 ( -3.956 -5.993 -3.156) 7.844 2.046 ( 6.689 -8.942 2.522) 11.448 2.217 ( 6.574 3.400 -4.774) 8.807 2.428 ( 1.779 6.217 3.789) 7.495 2.496 ( -2.187 4.459 -5.259) 7.233 2.617 ( -1.542 -2.444 0.521) 2.936 2.658 ( 8.435 -0.264 -5.037) 9.828 2.824 ( -6.044 -1.699 1.482) 6.450 2.873 ( -0.251 -7.596 -8.436) 11.355 3.035 ( -6.881 -6.586 -0.714) 9.551 3.149 ( 10.382 8.146 11.797) 17.701 3.412 ( 3.085 -0.536 -1.376) 3.420 3.576 ( -2.980 -2.618 -0.330) 3.981 3.645 ( -7.483 -0.383 4.968) 8.990 3.857 ( -2.936 7.604 0.048) 8.151 4.166 ( -2.959 5.292 -2.458) 6.543 4.488 ( 7.134 4.848 -0.904) 8.673 4.613 ( -2.926 6.066 -2.426) 7.158 4.950 ( -6.374 -0.157 2.531) 6.860 5.129 ( 3.555 -7.507 -2.587) 8.700 5.325 ( -0.240 -2.768 -0.348) 2.800 5.348 ( 4.258 -0.150 -1.946) 4.685 5.529 ( -5.064 -2.055 4.560) 7.118 5.567 ( -3.185 -3.293 3.786) 5.943 7.516 ( -6.455 -1.022 0.714) 6.574 7.763 ( 6.135 4.376 -1.886) 7.768 8.259 ( -0.818 -0.425 -0.460) 1.030 8.332 ( 0.493 -4.929 0.367) 4.967 8.446 ( -3.220 -4.714 0.722) 5.754 8.553 ( -1.773 2.217 0.294) 2.854 8.607 ( 2.537 4.410 2.056) 5.487 9.167 ( -0.071 -3.203 -3.986) 5.114======================= Grid point 7 (6/86) =======================q-point: ( 0.00 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.346 ( -13.160 5.038 -6.565) 15.545 1.400 ( -10.358 2.116 0.401) 10.580 1.637 ( 6.741 3.545 6.401) 9.949 1.857 ( -2.313 -5.195 3.865) 6.876 1.894 ( -0.613 -2.008 3.365) 3.966 2.119 ( -4.176 2.773 7.902) 9.358 2.298 ( -1.773 -6.487 -3.180) 7.439 2.352 ( 0.925 3.903 -1.603) 4.320 2.452 ( -9.035 -5.272 -6.220) 12.170 2.547 ( -4.155 -0.693 1.447) 4.454 2.653 ( 0.284 -6.533 0.335) 6.548 2.668 ( 3.270 0.882 -4.355) 5.517 2.913 ( 5.293 3.606 0.765) 6.450 3.002 ( 2.862 -1.543 -0.899) 3.374 3.336 ( -4.008 5.366 -3.748) 7.675 3.371 ( 0.408 -9.285 -2.255) 9.563 3.432 ( -5.345 0.688 1.641) 5.633 3.830 ( 10.590 10.362 2.064) 14.959 3.908 ( 4.739 -3.430 2.520) 6.370 4.092 ( 0.509 8.089 0.215) 8.108 4.407 ( -4.749 2.037 -3.659) 6.331 4.619 ( -0.220 4.310 1.164) 4.470 4.996 ( 5.451 2.793 3.516) 7.063 5.110 ( -5.032 -5.115 3.148) 7.836 5.255 ( -1.828 -2.000 1.339) 3.023 5.356 ( -3.137 -1.950 -1.529) 3.998 5.590 ( 5.974 -1.922 -2.358) 6.704 5.666 ( 8.492 -4.525 -4.507) 10.625 7.475 ( 1.910 -1.834 3.764) 4.602 7.922 ( 5.410 9.581 -6.263) 12.660 8.244 ( -4.626 -9.185 -0.602) 10.302 8.257 ( 1.260 -1.048 -0.250) 1.658 8.400 ( 0.035 -1.777 1.785) 2.519 8.518 ( 0.601 -0.895 -1.202) 1.614 8.660 ( -0.902 4.318 0.835) 4.490 9.126 ( -1.816 -2.386 3.071) 4.292======================= Grid point 8 (7/86) =======================q-point: ( 0.00 -0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.637 ( -12.472 10.748 -9.336) 18.927 0.723 ( -16.217 9.519 -11.078) 21.825 1.290 ( -18.422 22.117 -16.130) 32.996 1.729 ( -3.799 0.663 5.580) 6.783 1.884 ( -5.237 9.012 10.290) 14.647 1.922 ( 0.722 -0.594 -4.288) 4.389 1.992 ( -4.015 -0.879 -5.377) 6.767 2.312 ( -7.787 11.043 0.556) 13.524 2.422 ( 6.566 -4.692 8.774) 11.921 2.650 ( 1.853 -3.349 -2.948) 4.831 2.767 ( 4.814 1.196 9.398) 10.627 2.922 ( 1.840 -6.477 2.148) 7.068 2.957 ( 1.754 -1.400 1.714) 2.824 3.175 ( 2.092 -5.441 -2.923) 6.522 3.268 ( 1.263 0.462 -5.252) 5.422 3.452 ( 5.177 -7.206 7.381) 11.541 3.530 ( 5.316 1.781 5.666) 7.971 3.912 ( -4.614 -2.578 -5.487) 7.619 3.942 ( -1.964 -1.968 -7.430) 7.933 4.125 ( 3.017 8.657 0.149) 9.169 4.188 ( -4.298 1.531 -0.692) 4.615 4.720 ( 0.141 2.988 0.942) 3.136 4.964 ( -4.704 -0.723 11.871) 12.790 5.212 ( 0.762 -2.000 0.938) 2.337 5.241 ( -1.481 -0.260 3.519) 3.827 5.273 ( 1.244 2.239 0.269) 2.575 5.684 ( 2.255 -2.365 -5.566) 6.454 5.910 ( 11.827 -12.391 -18.707) 25.365 7.610 ( 2.825 -0.736 -2.863) 4.089 7.924 ( -4.453 -12.977 -2.177) 13.891 8.204 ( 7.150 9.537 -1.139) 11.974 8.298 ( 0.874 -0.804 -0.850) 1.460 8.446 ( -0.000 1.944 0.276) 1.963 8.543 ( 1.901 -1.754 -0.617) 2.659 8.604 ( -1.638 0.360 -0.441) 1.734 9.106 ( -6.444 4.486 13.754) 15.838======================= Grid point 9 (8/86) =======================q-point: ( 0.00 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 166Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.103 ( 11.889 12.800 -0.000) 17.470 1.107 ( 4.736 18.854 -0.000) 19.440 1.727 ( 3.497 1.798 -0.000) 3.932 1.839 ( -3.248 3.052 -0.000) 4.457 1.953 ( 3.523 6.034 -0.000) 6.987 2.089 ( -7.668 -5.732 0.000) 9.574 2.131 ( 11.362 7.832 -0.000) 13.799 2.363 ( 3.538 1.314 -0.000) 3.774 2.525 ( 3.701 -1.995 -0.000) 4.204 2.576 ( -4.381 -11.969 0.000) 12.745 2.815 ( 2.400 0.878 -0.000) 2.556 2.827 ( -3.685 0.419 0.000) 3.709 2.904 ( -0.839 1.446 -0.000) 1.672 2.911 ( 8.017 2.074 -0.000) 8.281 3.033 ( -16.764 -11.120 0.000) 20.117 3.291 ( 0.326 -10.317 0.000) 10.322 3.522 ( 5.173 4.548 -0.000) 6.888 3.791 ( -8.747 0.417 0.000) 8.757 4.089 ( 1.228 9.786 -0.000) 9.863 4.266 ( 1.614 0.972 -0.000) 1.884 4.333 ( 13.075 -0.206 -0.000) 13.076 4.835 ( 6.822 -1.023 -0.000) 6.899 5.036 ( -7.997 7.298 -0.000) 10.826 5.044 ( -7.063 -0.936 0.000) 7.125 5.231 ( 2.531 -3.117 0.000) 4.015 5.380 ( -3.236 -4.173 0.000) 5.280 5.443 ( -3.007 -2.844 0.000) 4.139 5.547 ( -3.003 -2.689 0.000) 4.031 7.683 ( 5.221 -0.256 -0.000) 5.227 7.719 ( -10.449 1.956 0.000) 10.630 8.201 ( 3.323 -4.518 0.000) 5.609 8.262 ( -0.529 -0.992 0.000) 1.124 8.439 ( -2.814 -1.201 0.000) 3.059 8.519 ( 5.486 -1.052 -0.000) 5.586 8.635 ( -1.228 2.817 -0.000) 3.073 9.195 ( -3.627 -2.534 0.000) 4.425======================= Grid point 10 (9/86) =======================q-point: ( 0.00 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.399 ( 5.440 3.235 1.957) 6.625 1.504 ( 0.201 4.306 5.340) 6.862 1.679 ( -0.262 3.053 -1.749) 3.529 1.758 ( -2.220 -0.169 0.359) 2.255 1.887 ( 0.349 -5.978 4.345) 7.399 2.014 ( -1.588 -0.642 1.188) 2.084 2.274 ( -0.253 0.131 -2.469) 2.485 2.369 ( -7.260 -9.371 -4.485) 12.675 2.459 ( -3.953 -2.084 4.762) 6.530 2.471 ( -4.228 -9.342 -0.767) 10.283 2.678 ( 6.689 3.747 -0.255) 7.671 2.760 ( 0.468 -1.195 -1.192) 1.752 2.888 ( 4.539 3.028 -7.414) 9.205 2.911 ( 3.168 -2.433 -1.565) 4.290 3.256 ( -1.539 -8.523 -0.656) 8.686 3.379 ( -3.493 -8.198 4.140) 9.826 3.633 ( -0.442 9.531 -0.814) 9.576 3.742 ( 10.707 11.080 5.009) 16.202 3.978 ( -3.987 8.884 -2.691) 10.103 4.244 ( -1.479 6.516 -0.364) 6.692 4.657 ( -2.707 3.509 -4.784) 6.521 4.696 ( -0.332 7.030 0.036) 7.038 4.902 ( -0.237 3.462 7.047) 7.855 5.056 ( 1.436 -5.392 -3.330) 6.499 5.188 ( -3.608 -4.204 3.415) 6.508 5.381 ( 0.405 -2.943 -1.448) 3.305 5.438 ( 2.003 -4.672 0.466) 5.104 5.476 ( 4.045 -5.836 -0.136) 7.102 7.434 ( -3.138 2.149 1.311) 4.023 7.961 ( 8.170 -3.898 -3.731) 9.791 8.198 ( -2.516 -2.600 -0.001) 3.618 8.230 ( 0.264 -3.290 -0.735) 3.382 8.368 ( -1.854 4.933 2.576) 5.866 8.549 ( -1.657 1.718 -0.009) 2.387 8.708 ( 1.279 1.615 1.397) 2.488 9.053 ( -1.702 -6.401 -1.453) 6.781======================= Grid point 11 (10/86) =======================q-point: ( 0.00 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 260Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.192 ( -9.096 7.431 -7.869) 14.138 1.348 ( -10.474 9.645 -7.738) 16.206 1.627 ( -3.211 0.627 3.092) 4.502 1.824 ( 2.626 -0.727 6.886) 7.406 1.918 ( 1.897 1.272 0.196) 2.292 2.068 ( -5.488 0.326 0.788) 5.554 2.118 ( -3.477 -0.929 -1.546) 3.917 2.313 ( 5.770 1.248 12.141) 13.500 2.426 ( -6.395 5.403 1.822) 8.568 2.539 ( -1.320 4.719 -4.638) 6.747 2.596 ( 7.278 -7.739 1.921) 10.796 2.756 ( 0.778 -0.578 -5.594) 5.678 3.002 ( -3.015 -0.068 -1.077) 3.202 3.031 ( 8.133 -8.871 0.815) 12.063 3.298 ( 3.468 2.342 -1.613) 4.484 3.353 ( -8.059 7.454 3.167) 11.425 3.373 ( 4.336 -2.407 -4.075) 6.419 3.877 ( 0.715 -5.638 -3.099) 6.473 4.121 ( 0.610 2.203 4.703) 5.229 4.132 ( -6.080 2.268 0.575) 6.515 4.410 ( -2.461 6.966 -4.856) 8.841 4.722 ( -0.106 3.197 4.220) 5.295 4.875 ( -4.861 -3.385 3.872) 7.077 5.148 ( 2.928 3.267 4.872) 6.556 5.210 ( -1.335 -4.633 -3.080) 5.721 5.281 ( 2.243 0.864 -1.723) 2.958 5.629 ( 4.407 -5.135 -3.499) 7.618 5.708 ( 8.916 -9.050 -5.429) 13.816 7.517 ( 3.469 0.037 3.730) 5.094 7.875 ( -6.189 -8.231 -3.129) 10.763 8.233 ( 3.839 2.099 -1.458) 4.612 8.266 ( 0.974 -1.267 -0.197) 1.611 8.451 ( 4.889 0.095 -1.121) 5.017 8.544 ( 1.042 5.818 -1.114) 6.015 8.660 ( -2.683 -0.760 -0.996) 2.961 9.037 ( -1.831 -1.460 6.657) 7.057======================= Grid point 13 (11/86) =======================q-point: ( 0.00 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.471 ( 3.477 8.671 -0.000) 9.342 1.496 ( 5.616 8.336 -0.000) 10.051 1.727 ( -2.655 1.778 0.000) 3.196 1.795 ( -8.887 -2.426 0.000) 9.213 1.823 ( -4.094 1.718 0.000) 4.440 2.061 ( 0.180 0.863 -0.000) 0.881 2.235 ( -3.028 -13.919 0.000) 14.245 2.300 ( -2.327 -8.488 0.000) 8.801 2.397 ( 1.634 -1.452 0.000) 2.186 2.576 ( 0.125 5.905 -0.000) 5.906 2.636 ( -5.307 -1.928 0.000) 5.646 2.696 ( 1.783 0.890 -0.000) 1.992 2.808 ( 2.742 -3.010 0.000) 4.072 2.935 ( -0.755 -0.571 0.000) 0.947 3.106 ( 2.396 -6.517 0.000) 6.943 3.314 ( 0.489 2.473 -0.000) 2.521 3.694 ( 4.482 4.506 -0.000) 6.355 3.779 ( 4.499 9.794 -0.000) 10.778 4.236 ( -1.463 5.129 -0.000) 5.334 4.304 ( 2.820 -2.285 0.000) 3.629 4.567 ( 10.676 0.087 -0.000) 10.677 4.893 ( -6.905 -0.625 0.000) 6.933 4.951 ( 6.637 -0.099 -0.000) 6.638 5.089 ( -6.662 11.468 -0.000) 13.263 5.188 ( -4.716 -0.674 0.000) 4.763 5.255 ( 2.913 -6.414 0.000) 7.044 5.311 ( -2.118 -4.384 0.000) 4.869 5.402 ( -4.374 -4.415 0.000) 6.215 7.609 ( -6.635 4.464 0.000) 7.997 7.717 ( 5.172 -7.303 0.000) 8.949 8.167 ( 0.017 -1.789 0.000) 1.789 8.199 ( -2.206 -1.946 0.000) 2.942 8.489 ( 2.440 7.141 -0.000) 7.547 8.597 ( 6.133 -2.845 -0.000) 6.760 8.654 ( -3.476 3.786 -0.000) 5.139 9.015 ( -5.509 -6.605 0.000) 8.601======================= Grid point 14 (12/86) =======================q-point: ( 0.00 -0.75 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.433 ( 0.498 3.985 0.320) 4.029 1.647 ( 1.209 1.459 -1.945) 2.715 1.702 ( 1.767 1.527 -2.174) 3.191 1.742 ( -3.068 1.793 -1.175) 3.743 1.885 ( 3.365 2.139 1.602) 4.297 2.022 ( 2.266 2.525 2.499) 4.214 2.081 ( -1.272 -4.519 5.699) 7.383 2.218 ( -2.535 -4.974 -0.999) 5.672 2.371 ( -2.834 -0.662 4.410) 5.283 2.411 ( -0.440 4.204 0.796) 4.301 2.742 ( 0.151 -3.499 -1.890) 3.980 2.781 ( 2.107 0.334 -3.717) 4.285 2.881 ( -0.327 -3.426 -0.707) 3.513 3.073 ( 0.034 -0.015 -5.758) 5.758 3.120 ( 4.612 -10.544 5.273) 12.659 3.179 ( 4.941 1.818 -0.974) 5.354 3.781 ( -3.766 7.961 -4.347) 9.822 3.955 ( -4.014 -1.889 -4.880) 6.595 4.066 ( -1.252 7.668 6.512) 10.138 4.265 ( -5.982 1.192 1.838) 6.370 4.644 ( -4.022 2.364 -0.458) 4.688 4.777 ( -2.444 5.697 2.181) 6.572 4.882 ( -4.524 -2.170 -2.474) 5.594 5.063 ( 2.663 4.580 5.321) 7.509 5.190 ( 4.386 0.657 -1.916) 4.832 5.277 ( -0.473 -3.016 -1.761) 3.524 5.430 ( 7.583 -7.258 -0.822) 10.529 5.450 ( 5.140 -6.986 -0.355) 8.680 7.466 ( -0.642 4.126 1.681) 4.502 7.845 ( -0.541 -7.980 -1.324) 8.107 8.184 ( 1.837 -1.594 -0.493) 2.482 8.202 ( 2.457 -2.392 0.058) 3.430 8.467 ( -3.064 4.197 0.247) 5.202 8.659 ( 4.543 8.142 -1.528) 9.448 8.698 ( -2.339 -1.837 -0.312) 2.990 8.896 ( 0.500 -6.173 2.074) 6.531======================= Grid point 15 (13/86) =======================q-point: ( 0.00 -0.50 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.275 ( -2.910 10.395 -9.516) 14.390 1.407 ( -3.387 12.115 -9.554) 15.796 1.645 ( -1.934 -3.556 1.790) 4.426 1.900 ( 4.184 -0.690 3.844) 5.724 1.961 ( 1.536 2.220 -0.448) 2.737 2.063 ( 2.481 7.074 4.564) 8.777 2.138 ( 0.935 4.266 1.255) 4.544 2.322 ( -4.910 -2.667 6.166) 8.321 2.508 ( 5.091 -2.312 5.435) 7.798 2.615 ( 4.938 2.960 1.790) 6.029 2.653 ( -2.286 8.390 -6.156) 10.654 2.750 ( 3.310 -2.121 2.710) 4.775 2.874 ( -1.406 -5.480 -4.378) 7.154 3.012 ( 5.656 -5.203 1.270) 7.789 3.315 ( -9.823 8.991 -1.768) 13.433 3.383 ( 1.058 1.045 -3.069) 3.410 3.556 ( 4.737 1.697 1.770) 5.334 3.728 ( 2.646 -9.021 -3.522) 10.039 3.883 ( -9.484 -6.837 -3.017) 12.075 4.082 ( -5.336 -0.811 6.995) 8.835 4.503 ( -4.671 6.174 -2.986) 8.297 4.570 ( -3.445 -3.313 2.277) 5.295 4.928 ( 1.301 -0.621 4.511) 4.736 5.143 ( 2.412 -0.032 -3.180) 3.992 5.276 ( 1.481 5.518 2.754) 6.343 5.361 ( 1.767 1.389 -1.217) 2.556 5.578 ( 2.167 -5.838 -2.015) 6.545 5.658 ( 4.734 -8.852 -4.941) 11.189 7.535 ( 2.163 -5.028 -1.382) 5.645 7.719 ( -4.126 3.616 2.900) 6.206 8.251 ( 0.854 -1.005 0.337) 1.361 8.337 ( 5.457 0.054 -0.218) 5.462 8.463 ( 2.181 -2.848 -1.115) 3.757 8.560 ( -2.868 -2.158 -0.488) 3.622 8.653 ( -4.078 2.187 -3.094) 5.567 9.081 ( 3.665 3.410 5.343) 7.322======================= Grid point 16 (14/86) =======================q-point: ( 0.00 -0.25 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.260 ( 5.329 15.657 -3.273) 16.860 1.386 ( 6.276 13.411 -1.356) 14.869 1.750 ( 4.016 -3.941 5.467) 7.845 1.922 ( -4.641 0.513 3.353) 5.748 1.966 ( -3.266 -0.129 4.625) 5.664 2.158 ( -1.719 7.785 -4.311) 9.063 2.237 ( -2.229 3.722 -3.397) 5.510 2.290 ( 2.972 2.138 -0.066) 3.662 2.451 ( -4.732 -2.862 0.897) 5.603 2.551 ( -0.271 -2.792 -6.279) 6.877 2.626 ( -1.844 -1.032 7.651) 7.937 2.722 ( 0.096 5.791 6.176) 8.467 2.929 ( 4.515 -2.553 -0.369) 5.200 2.979 ( -2.780 -3.061 -1.932) 4.564 3.213 ( -1.702 0.707 -6.962) 7.202 3.272 ( -11.841 -6.018 -7.511) 15.260 3.515 ( 5.759 9.117 4.623) 11.733 3.835 ( 5.799 -7.983 -0.060) 9.867 3.972 ( 0.988 -5.635 2.981) 6.451 4.096 ( 7.670 -0.084 0.182) 7.673 4.355 ( 0.882 4.776 -2.272) 5.362 4.651 ( 5.821 0.416 2.107) 6.205 5.003 ( 1.760 -7.369 -1.324) 7.691 5.207 ( -4.581 3.449 6.498) 8.666 5.296 ( -1.292 1.457 3.149) 3.702 5.331 ( -2.687 4.316 -1.049) 5.191 5.532 ( -2.417 -5.367 -5.248) 7.886 5.578 ( -3.006 -3.954 -4.097) 6.439 7.554 ( -0.829 -1.761 5.179) 5.533 7.803 ( 6.533 -5.278 -6.924) 10.885 8.237 ( -8.487 4.415 -0.283) 9.571 8.255 ( -0.497 -0.938 -0.107) 1.067 8.430 ( -0.264 0.176 1.687) 1.716 8.495 ( -0.774 -0.023 -1.401) 1.601 8.668 ( 3.574 1.671 0.190) 3.950 9.183 ( -2.966 -1.778 2.897) 4.511======================= Grid point 17 (15/86) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 86Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.558 ( 5.909 -4.934 0.000) 7.698 1.558 ( -5.909 4.934 -0.000) 7.698 1.729 ( 2.950 -3.111 0.000) 4.287 1.729 ( -2.950 3.111 -0.000) 4.287 1.899 ( -3.053 -8.004 0.000) 8.566 1.899 ( 3.053 8.004 -0.000) 8.566 2.132 ( -0.154 -5.504 0.000) 5.506 2.132 ( 0.154 5.504 -0.000) 5.506 2.459 ( -4.667 -0.650 0.000) 4.712 2.459 ( 4.667 0.650 -0.000) 4.712 2.790 ( -2.352 -3.329 0.000) 4.076 2.790 ( 2.352 3.329 -0.000) 4.076 2.802 ( 0.235 -7.029 0.000) 7.033 2.802 ( -0.235 7.029 -0.000) 7.033 3.162 ( -5.331 -2.728 0.000) 5.989 3.162 ( 5.331 2.728 -0.000) 5.989 3.931 ( -3.964 0.051 0.000) 3.964 3.931 ( 3.964 -0.051 -0.000) 3.964 4.270 ( 2.587 -5.078 0.000) 5.699 4.270 ( -2.587 5.078 -0.000) 5.699 4.747 ( -6.720 -1.246 0.000) 6.834 4.747 ( 6.720 1.246 -0.000) 6.834 5.076 ( -5.882 0.318 0.000) 5.890 5.076 ( 5.882 -0.318 -0.000) 5.890 5.187 ( 3.552 -8.557 0.000) 9.265 5.187 ( -3.552 8.557 -0.000) 9.265 5.261 ( -1.992 -1.003 0.000) 2.230 5.261 ( 1.992 1.003 -0.000) 2.230 7.637 ( 4.111 -8.393 0.000) 9.346 7.637 ( -4.111 8.393 -0.000) 9.346 8.151 ( -0.324 -0.236 0.000) 0.400 8.151 ( 0.324 0.236 -0.000) 0.400 8.642 ( 4.492 -3.303 -0.000) 5.576 8.642 ( -4.492 3.303 0.000) 5.576 8.746 ( -4.885 -9.739 0.000) 10.896 8.746 ( 4.885 9.739 -0.000) 10.896======================= Grid point 19 (16/86) =======================q-point: ( 0.00 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.534 ( 2.701 -2.745 -3.525) 5.221 1.601 ( -1.969 -4.049 0.408) 4.521 1.757 ( -3.276 3.018 -6.639) 7.995 1.866 ( 1.968 3.757 -4.662) 6.302 1.946 ( 1.137 -5.253 0.756) 5.428 2.008 ( 5.345 4.555 2.486) 7.449 2.182 ( 2.002 6.446 4.203) 7.951 2.223 ( 4.270 2.987 7.387) 9.040 2.324 ( -0.425 2.985 0.461) 3.050 2.513 ( 1.345 3.051 -0.568) 3.382 2.690 ( -2.812 -7.931 -0.093) 8.415 2.729 ( 1.471 0.701 -0.279) 1.653 2.862 ( 5.014 -2.862 -6.557) 8.737 2.961 ( -1.211 0.582 -2.505) 2.842 3.092 ( 6.177 -4.178 8.088) 11.001 3.443 ( 4.596 -3.627 2.223) 6.263 3.636 ( -5.614 -1.788 -1.988) 6.218 3.843 ( -6.541 -2.471 -2.469) 7.415 3.999 ( -9.825 4.532 -1.210) 10.887 4.193 ( -6.952 4.170 1.656) 8.274 4.514 ( -5.113 -4.583 3.551) 7.730 4.771 ( -6.542 2.366 -4.124) 8.087 4.899 ( -0.109 4.802 2.749) 5.534 5.150 ( 2.788 0.685 -2.927) 4.100 5.284 ( 3.171 0.503 -1.359) 3.486 5.328 ( 4.374 -0.131 0.311) 4.387 5.415 ( 5.245 -5.382 1.098) 7.595 5.463 ( 5.625 -1.165 0.895) 5.814 7.519 ( -0.354 1.779 -3.035) 3.536 7.779 ( -0.585 2.206 4.999) 5.496 8.201 ( 3.037 -2.773 -0.136) 4.115 8.215 ( 2.014 0.471 0.225) 2.080 8.453 ( -1.911 0.187 -1.593) 2.495 8.550 ( -2.564 -4.284 -0.044) 4.993 8.759 ( -1.102 -2.381 -0.752) 2.730 9.003 ( 6.737 6.009 0.666) 9.052======================= Grid point 35 (17/86) =======================q-point: ( 0.06 -0.06 -0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.409 ( -20.832 0.102 0.000) 20.833 0.448 ( -22.216 10.439 0.000) 24.546 0.818 ( -41.082 -5.508 0.000) 41.450 1.860 ( -6.056 1.411 0.000) 6.219 1.863 ( -2.155 3.898 -0.000) 4.454 1.906 ( -6.403 -3.773 0.000) 7.432 1.919 ( -0.149 1.310 -0.000) 1.319 2.272 ( -2.293 -3.045 0.000) 3.812 2.554 ( -0.462 -0.525 0.000) 0.699 2.644 ( 12.573 -0.081 -0.000) 12.573 2.865 ( 3.078 -1.079 -0.000) 3.262 2.923 ( 3.374 0.569 -0.000) 3.422 3.030 ( 2.248 1.105 -0.000) 2.504 3.135 ( -7.069 0.352 0.000) 7.078 3.216 ( 8.480 -0.043 -0.000) 8.480 3.654 ( 3.508 -6.553 0.000) 7.433 3.686 ( 8.980 0.408 -0.000) 8.989 3.760 ( -6.156 5.706 -0.000) 8.394 3.795 ( 0.934 2.269 -0.000) 2.453 4.068 ( -3.848 -3.130 0.000) 4.960 4.192 ( -4.381 -0.541 0.000) 4.415 4.654 ( 2.593 -0.504 -0.000) 2.642 5.216 ( 4.581 1.229 -0.000) 4.743 5.262 ( -0.135 -1.241 0.000) 1.249 5.270 ( -1.148 2.702 -0.000) 2.936 5.464 ( 0.866 0.025 -0.000) 0.867 5.499 ( 0.737 -0.032 -0.000) 0.738 5.645 ( 1.805 0.026 -0.000) 1.805 7.557 ( -2.308 -0.185 0.000) 2.316 7.902 ( 8.912 7.175 -0.000) 11.441 8.230 ( -5.646 -8.152 0.000) 9.916 8.298 ( 0.849 -0.052 -0.000) 0.850 8.437 ( -0.241 -0.247 0.000) 0.345 8.570 ( 1.111 -1.554 0.000) 1.910 8.580 ( 0.045 1.770 -0.000) 1.771 9.265 ( -0.067 0.875 -0.000) 0.878======================= Grid point 36 (18/86) =======================q-point: ( 0.06 0.19 -0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.527 ( 15.287 1.096 12.595) 19.838 0.578 ( 17.666 -5.227 12.483) 22.254 1.055 ( 29.979 2.087 23.522) 38.163 1.738 ( 4.229 -4.158 -7.570) 9.617 1.784 ( 6.638 4.292 -10.244) 12.939 1.944 ( -0.626 1.166 4.140) 4.347 1.996 ( 4.289 -4.650 6.616) 9.153 2.161 ( 13.127 3.147 -1.094) 13.543 2.480 ( -6.240 0.696 -6.359) 8.937 2.689 ( -5.394 -1.126 1.658) 5.754 2.777 ( -2.499 2.678 -9.550) 10.228 2.936 ( 2.470 -1.438 -4.045) 4.953 2.999 ( -2.481 -0.966 -3.298) 4.239 3.190 ( -10.075 0.453 -0.231) 10.088 3.322 ( -6.612 -0.448 9.758) 11.796 3.478 ( -4.006 0.103 -9.609) 10.411 3.588 ( 5.195 1.794 -9.550) 11.019 3.885 ( -5.568 -2.828 9.464) 11.338 3.933 ( -2.094 -1.207 8.909) 9.231 4.097 ( 2.100 4.396 1.739) 5.173 4.165 ( 5.838 -0.973 -0.686) 5.958 4.658 ( -3.050 0.841 0.460) 3.197 4.977 ( 15.502 -2.004 -15.295) 21.870 5.195 ( 0.873 0.841 -6.438) 6.552 5.235 ( -3.601 -1.474 1.631) 4.220 5.284 ( 0.999 1.046 1.454) 2.051 5.707 ( -2.533 -0.035 6.210) 6.707 6.071 ( -22.436 -0.232 19.543) 29.756 7.661 ( -8.316 1.840 8.724) 12.192 7.914 ( -8.927 -9.177 1.395) 12.878 8.239 ( 5.769 8.722 1.021) 10.507 8.306 ( -0.997 0.002 0.887) 1.335 8.436 ( 0.012 0.367 -0.127) 0.389 8.571 ( -0.521 1.057 -0.035) 1.179 8.580 ( -0.126 -1.515 0.161) 1.528 9.014 ( 16.610 -1.220 -18.585) 24.956======================= Grid point 37 (19/86) =======================q-point: ( 0.06 0.44 -0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.260 ( 11.279 -2.050 7.079) 13.473 1.384 ( 14.242 -0.296 6.862) 15.811 1.610 ( -5.955 0.700 -3.235) 6.813 1.924 ( -4.556 0.731 -4.602) 6.517 1.970 ( 5.162 5.671 -4.911) 9.107 2.054 ( 6.815 -3.806 -6.138) 9.930 2.244 ( 0.875 -3.717 -0.763) 3.894 2.330 ( 3.342 -5.940 3.711) 7.760 2.509 ( 0.653 1.341 2.714) 3.097 2.588 ( 11.924 4.222 2.121) 12.826 2.684 ( -0.586 2.811 -0.114) 2.874 2.774 ( -4.559 -2.457 1.289) 5.337 2.882 ( -0.668 4.376 -3.968) 5.944 3.008 ( 0.751 -0.085 3.174) 3.263 3.243 ( 3.743 -2.469 -1.663) 4.782 3.410 ( 0.938 -1.104 2.010) 2.478 3.551 ( -2.011 5.300 -1.548) 5.876 3.710 ( -11.441 0.941 5.701) 12.818 3.909 ( -3.485 -9.515 -1.002) 10.183 3.989 ( -2.938 4.179 -5.515) 7.518 4.416 ( 3.731 2.909 2.841) 5.519 4.561 ( -0.192 -1.573 0.025) 1.585 4.953 ( -3.778 -1.582 -4.090) 5.789 5.171 ( 2.725 0.585 -1.377) 3.108 5.280 ( 4.874 0.723 -1.431) 5.131 5.377 ( 1.791 0.158 1.161) 2.140 5.603 ( -6.060 -0.439 2.298) 6.496 5.710 ( -9.429 -0.255 5.216) 10.778 7.531 ( -3.356 3.108 -1.713) 4.885 7.737 ( -0.988 -7.103 2.080) 7.467 8.260 ( -1.112 -0.105 0.013) 1.117 8.406 ( 1.739 0.434 1.022) 2.063 8.446 ( 0.482 6.294 0.065) 6.313 8.540 ( -1.001 -1.302 -0.275) 1.665 8.577 ( -0.718 0.002 1.047) 1.269 9.135 ( 3.582 -1.424 -4.027) 5.575======================= Grid point 38 (20/86) =======================q-point: ( 0.06 -0.31 -0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.171 ( -14.538 3.991 -2.715) 15.318 1.257 ( -15.841 4.415 -6.721) 17.765 1.699 ( 5.993 0.781 6.189) 8.651 1.950 ( 3.896 1.648 -3.347) 5.394 2.027 ( -3.302 -1.250 4.348) 5.601 2.160 ( -8.082 0.746 1.931) 8.343 2.251 ( -5.144 4.386 0.178) 6.762 2.300 ( -5.099 -3.767 1.631) 6.546 2.440 ( -0.019 0.424 -1.188) 1.261 2.592 ( -3.591 -1.315 -2.457) 4.545 2.667 ( -2.065 -4.253 2.645) 5.417 2.788 ( 5.924 -3.092 0.417) 6.695 2.893 ( -6.404 -5.471 -4.268) 9.442 3.010 ( 2.720 2.823 2.826) 4.832 3.230 ( 4.632 2.615 0.237) 5.324 3.426 ( -6.625 2.494 2.122) 7.390 3.504 ( 7.487 -11.754 -6.736) 15.478 3.649 ( 7.354 7.566 -0.770) 10.580 3.923 ( 0.875 9.248 0.601) 9.308 4.059 ( 4.881 -5.734 2.265) 7.864 4.387 ( -4.396 -4.069 -0.670) 6.027 4.575 ( -0.585 1.513 1.387) 2.134 4.967 ( 7.045 1.536 -1.624) 7.391 5.241 ( -1.198 2.903 6.382) 7.113 5.319 ( -4.822 -2.214 2.271) 5.772 5.357 ( -1.828 0.111 -0.597) 1.926 5.551 ( 5.048 0.225 -4.632) 6.855 5.605 ( 3.926 0.363 -5.271) 6.582 7.560 ( 4.839 1.897 1.429) 5.390 7.702 ( -1.364 0.510 -1.697) 2.236 8.260 ( 0.900 -0.156 0.008) 0.914 8.392 ( -2.374 -1.213 -0.598) 2.732 8.450 ( -0.500 -5.466 0.441) 5.506 8.525 ( 1.209 -2.223 -1.472) 2.927 8.573 ( 0.146 5.536 0.219) 5.542 9.207 ( 0.147 0.547 3.559) 3.604======================= Grid point 40 (21/86) =======================q-point: ( 0.06 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.881 ( 13.478 6.152 7.652) 16.675 0.971 ( 14.971 8.845 8.602) 19.401 1.689 ( 12.962 -1.548 -1.042) 13.095 1.795 ( 6.007 6.347 0.162) 8.740 1.923 ( 0.688 -2.921 3.489) 4.602 2.033 ( 6.644 2.193 1.040) 7.074 2.064 ( 6.404 3.160 -4.212) 8.291 2.326 ( -0.760 0.614 -4.603) 4.706 2.490 ( 6.016 5.423 -3.527) 8.834 2.602 ( -2.173 -0.423 1.824) 2.868 2.731 ( -7.069 -1.543 -5.642) 9.175 2.831 ( 1.216 -10.258 -4.005) 11.079 2.952 ( 0.101 2.408 -0.674) 2.503 3.014 ( -6.584 4.622 8.560) 11.746 3.262 ( -10.862 -10.056 -2.875) 15.079 3.341 ( 4.229 1.791 1.093) 4.721 3.582 ( 1.928 -9.278 -3.791) 10.207 3.793 ( -7.456 2.452 5.009) 9.311 3.915 ( -2.278 8.347 4.512) 9.758 4.199 ( -0.243 3.331 -2.413) 4.120 4.320 ( 9.664 1.372 -0.121) 9.761 4.690 ( -4.343 8.338 -2.065) 9.625 5.016 ( 3.708 -7.491 -7.556) 11.268 5.108 ( -5.526 -1.132 4.329) 7.111 5.279 ( 2.637 0.165 -4.656) 5.353 5.311 ( 1.502 -1.285 -1.286) 2.358 5.622 ( -3.866 -1.804 3.729) 5.667 5.693 ( -9.402 -5.160 12.785) 16.687 7.630 ( 0.063 -2.343 -1.604) 2.840 7.710 ( -6.322 4.831 2.102) 8.229 8.278 ( -1.091 -0.565 0.130) 1.235 8.311 ( 2.105 -4.933 0.635) 5.401 8.502 ( -2.353 -2.822 0.598) 3.723 8.524 ( 4.792 1.527 1.125) 5.154 8.593 ( -1.303 2.239 0.814) 2.715 9.157 ( 1.232 -0.459 -7.719) 7.831======================= Grid point 41 (22/86) =======================q-point: ( 0.06 -0.56 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.466 ( 9.156 1.687 7.194) 11.766 1.534 ( -6.119 3.595 0.474) 7.113 1.562 ( -1.383 1.392 1.971) 2.781 1.791 ( -1.560 0.333 2.580) 3.033 2.048 ( -5.076 -4.448 -1.482) 6.910 2.122 ( 3.719 -4.698 4.390) 7.427 2.225 ( 4.379 2.449 -2.873) 5.781 2.324 ( 3.357 0.931 -4.587) 5.760 2.526 ( 2.947 -6.642 -6.363) 9.659 2.591 ( -4.005 0.647 3.792) 5.553 2.661 ( -4.880 -9.422 -4.673) 11.594 2.773 ( 0.819 -1.044 -1.798) 2.235 2.796 ( -2.155 2.490 3.044) 4.484 2.978 ( 2.010 -5.817 1.540) 6.345 3.353 ( -0.617 -6.140 -5.709) 8.407 3.440 ( -5.204 8.043 -2.132) 9.814 3.583 ( -6.981 -1.122 5.009) 8.665 3.613 ( 9.934 9.727 4.507) 14.616 3.818 ( 2.334 2.521 0.553) 3.479 4.080 ( 0.470 7.457 -1.836) 7.694 4.492 ( -3.816 3.901 -2.746) 6.109 4.607 ( 2.578 3.936 1.333) 4.890 4.919 ( 1.397 1.345 0.116) 1.943 5.154 ( 0.120 -4.069 1.900) 4.492 5.321 ( -3.087 -3.459 2.107) 5.093 5.393 ( 1.203 -0.646 -1.146) 1.783 5.508 ( 0.533 -2.279 -0.350) 2.367 5.565 ( 0.526 -3.801 -0.318) 3.850 7.469 ( -1.494 -1.422 3.020) 3.657 7.814 ( 5.569 6.222 -5.323) 9.903 8.243 ( 0.161 -0.750 -0.197) 0.792 8.317 ( -2.444 -7.962 -0.566) 8.348 8.416 ( -1.751 -1.804 1.835) 3.113 8.523 ( -1.215 0.767 -0.341) 1.477 8.671 ( -0.092 5.284 1.950) 5.633 9.129 ( 1.337 -3.990 -1.050) 4.337======================= Grid point 43 (23/86) =======================q-point: ( 0.06 -0.31 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.939 ( -16.894 7.097 -4.975) 18.987 1.077 ( -18.125 6.459 -4.990) 19.878 1.651 ( -15.116 3.189 -3.423) 15.823 1.869 ( -7.032 -0.152 3.520) 7.865 1.914 ( -3.769 2.455 -3.088) 5.456 2.003 ( -4.876 4.099 4.870) 8.019 2.108 ( -7.307 -2.742 -5.383) 9.481 2.275 ( 4.974 -0.083 7.621) 9.101 2.461 ( -7.298 8.274 2.257) 11.262 2.612 ( 2.671 -1.940 -5.398) 6.328 2.626 ( 7.901 -0.881 6.403) 10.208 2.810 ( 7.802 -6.119 3.997) 10.691 2.937 ( 1.206 1.854 -0.719) 2.325 3.120 ( 4.639 -0.617 -7.197) 8.585 3.261 ( 5.193 -6.675 1.495) 8.588 3.364 ( -3.983 2.323 2.603) 5.295 3.414 ( 6.893 -8.077 -1.166) 10.682 3.941 ( 2.210 -0.193 -3.006) 3.736 4.028 ( -3.219 6.879 0.517) 7.613 4.067 ( 1.272 4.724 0.175) 4.896 4.267 ( -4.095 0.838 -1.315) 4.382 4.669 ( 2.533 6.305 1.907) 7.057 5.092 ( -4.785 -6.905 6.392) 10.556 5.154 ( 4.308 1.551 1.767) 4.908 5.254 ( -2.583 -3.046 -1.970) 4.454 5.286 ( -0.766 0.500 5.443) 5.520 5.624 ( 3.829 -1.905 -4.247) 6.027 5.705 ( 8.871 -5.260 -12.229) 15.997 7.582 ( 0.975 -0.052 2.971) 3.127 7.916 ( 5.444 2.480 -5.570) 8.173 8.155 ( -2.932 -4.181 -0.020) 5.107 8.276 ( 1.228 -0.553 -0.561) 1.459 8.437 ( 0.686 0.852 1.259) 1.668 8.510 ( 1.341 -2.078 -1.502) 2.893 8.636 ( -1.644 1.907 -0.274) 2.532 9.185 ( -1.720 -0.888 6.965) 7.229======================= Grid point 44 (24/86) =======================q-point: ( 0.06 -0.06 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.897 ( 8.564 17.508 -0.000) 19.490 1.029 ( 5.386 20.754 -0.000) 21.442 1.596 ( 8.479 22.506 -0.000) 24.051 1.887 ( 0.503 2.877 -0.000) 2.921 1.923 ( -4.982 5.602 -0.000) 7.496 2.038 ( -0.762 8.147 -0.000) 8.183 2.082 ( 6.562 1.898 -0.000) 6.831 2.363 ( -3.216 -7.352 0.000) 8.025 2.460 ( 4.540 4.913 -0.000) 6.690 2.579 ( 10.221 2.716 -0.000) 10.576 2.656 ( -3.909 -11.253 0.000) 11.913 2.898 ( 1.569 -1.856 0.000) 2.430 2.951 ( -6.361 0.711 0.000) 6.401 2.970 ( -4.468 -10.736 0.000) 11.629 3.318 ( -2.288 -1.395 0.000) 2.680 3.328 ( -12.873 -10.319 0.000) 16.498 3.428 ( 2.211 -1.267 -0.000) 2.548 3.915 ( 0.415 -0.389 0.000) 0.569 4.021 ( 5.663 7.228 -0.000) 9.182 4.072 ( 7.310 -2.645 -0.000) 7.774 4.261 ( 0.023 3.339 -0.000) 3.339 4.689 ( 7.211 -2.478 -0.000) 7.625 5.128 ( 0.014 -5.973 0.000) 5.973 5.212 ( -8.869 6.121 0.000) 10.776 5.217 ( -2.694 0.835 0.000) 2.821 5.440 ( -2.502 -3.191 0.000) 4.055 5.478 ( 0.293 -2.400 0.000) 2.418 5.590 ( -1.407 -2.337 0.000) 2.728 7.616 ( 1.624 1.532 -0.000) 2.233 7.858 ( 1.320 -7.181 0.000) 7.301 8.155 ( -4.096 2.939 0.000) 5.041 8.271 ( -0.448 -1.003 0.000) 1.099 8.452 ( 1.590 0.003 -0.000) 1.590 8.493 ( -2.628 -1.861 0.000) 3.220 8.633 ( 1.548 1.789 -0.000) 2.366 9.254 ( -2.025 -1.123 0.000) 2.315======================= Grid point 45 (25/86) =======================q-point: ( 0.06 0.19 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.253 ( 8.167 9.101 3.063) 12.606 1.397 ( 9.626 8.877 6.293) 14.528 1.704 ( -0.682 -1.574 -4.134) 4.476 1.842 ( -4.764 -5.550 -2.857) 7.853 1.882 ( -0.692 -2.548 5.044) 5.693 2.012 ( -0.860 4.195 1.490) 4.535 2.282 ( 3.485 2.169 -4.902) 6.394 2.459 ( -3.465 -7.151 -2.070) 8.212 2.496 ( 1.893 -6.223 1.675) 6.717 2.565 ( 1.783 0.746 -0.384) 1.971 2.628 ( -6.622 -2.828 -7.063) 10.086 2.732 ( 4.449 -0.669 -2.423) 5.110 2.803 ( -2.676 -3.099 0.081) 4.095 2.914 ( -3.414 -1.088 1.566) 3.911 3.285 ( 0.664 -4.911 3.470) 6.050 3.343 ( 8.017 -1.406 5.932) 10.072 3.563 ( 4.795 5.363 -3.785) 8.129 3.676 ( -4.711 3.732 3.880) 7.154 4.064 ( -3.804 10.276 -0.345) 10.963 4.266 ( -0.322 4.895 -1.633) 5.170 4.549 ( 9.595 1.738 -1.125) 9.816 4.779 ( -4.980 8.891 -4.551) 11.161 4.959 ( 0.252 -1.138 -2.291) 2.570 5.004 ( -1.750 -1.625 5.613) 6.100 5.257 ( -1.971 -3.849 0.725) 4.385 5.311 ( 4.198 -3.556 -2.776) 6.162 5.460 ( -3.971 -5.096 4.696) 7.987 5.496 ( -3.933 -3.801 1.474) 5.665 7.527 ( -5.882 1.790 -0.994) 6.228 7.811 ( 5.956 -0.336 -0.559) 5.992 8.228 ( -0.256 -3.404 -0.341) 3.431 8.246 ( -1.459 -2.856 0.249) 3.217 8.401 ( -1.780 1.084 1.332) 2.473 8.600 ( -2.954 2.780 0.729) 4.121 8.645 ( 5.242 -0.408 1.512) 5.471 9.093 ( -2.501 -4.393 -3.557) 6.181======================= Grid point 46 (26/86) =======================q-point: ( 0.06 -0.56 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.382 ( -8.994 1.202 -1.058) 9.135 1.515 ( -6.625 6.826 -2.490) 9.833 1.712 ( 5.300 2.130 7.435) 9.376 1.770 ( -8.570 -4.065 0.438) 9.496 1.872 ( 2.750 1.031 1.648) 3.368 2.115 ( 3.543 -3.792 4.367) 6.782 2.211 ( -6.583 -1.216 1.576) 6.877 2.290 ( -0.989 -4.170 1.877) 4.679 2.400 ( 4.566 -4.934 -2.221) 7.080 2.520 ( 0.364 -0.241 3.883) 3.908 2.639 ( -6.996 4.777 -3.074) 9.012 2.713 ( 3.509 2.474 -5.695) 7.132 2.872 ( 6.663 -6.803 -3.170) 10.036 3.007 ( 3.778 1.129 1.208) 4.124 3.201 ( 2.450 -7.226 -4.559) 8.888 3.385 ( -3.444 -2.648 -0.059) 4.345 3.519 ( -7.349 9.095 0.702) 11.715 3.858 ( 0.649 -0.914 -5.072) 5.195 4.043 ( 6.592 9.444 7.045) 13.501 4.218 ( -1.983 5.219 0.053) 5.583 4.488 ( -5.270 5.810 -4.086) 8.845 4.720 ( -0.445 5.857 3.185) 6.681 4.991 ( -4.759 -6.416 1.576) 8.142 5.061 ( 4.971 3.543 4.131) 7.371 5.207 ( 0.291 -2.517 1.477) 2.933 5.302 ( -3.680 -3.460 -2.402) 5.593 5.526 ( 6.625 -4.983 -2.602) 8.688 5.551 ( 6.109 -6.523 -3.091) 9.457 7.469 ( 1.385 1.192 4.253) 4.629 7.948 ( -0.074 -7.192 -6.127) 9.448 8.175 ( 1.392 1.464 -1.190) 2.345 8.241 ( 1.499 -1.348 -0.170) 2.023 8.397 ( -0.028 2.883 2.506) 3.820 8.528 ( 0.343 2.484 -0.976) 2.691 8.709 ( -2.269 0.606 -0.188) 2.356 9.050 ( 0.551 -5.097 2.796) 5.839======================= Grid point 48 (27/86) =======================q-point: ( 0.06 -0.06 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.361 ( 7.299 13.185 -0.000) 15.070 1.439 ( 0.739 13.016 -0.000) 13.037 1.787 ( -2.771 5.370 -0.000) 6.043 1.910 ( -4.775 2.099 0.000) 5.216 1.968 ( -6.575 -5.061 0.000) 8.297 2.042 ( 1.161 1.544 -0.000) 1.932 2.208 ( 3.991 -3.325 0.000) 5.194 2.336 ( -0.416 -8.434 0.000) 8.445 2.386 ( -1.440 -3.097 0.000) 3.415 2.511 ( 3.257 4.627 -0.000) 5.658 2.669 ( -2.747 -8.739 0.000) 9.161 2.809 ( -3.874 -2.597 0.000) 4.664 2.902 ( -14.223 -2.481 0.000) 14.438 2.946 ( 1.330 2.750 -0.000) 3.055 3.073 ( -0.833 -9.223 0.000) 9.261 3.136 ( 14.676 14.926 -0.000) 20.932 3.679 ( 5.713 9.943 -0.000) 11.467 3.749 ( -7.042 -4.537 0.000) 8.377 4.189 ( 9.967 -7.642 -0.000) 12.559 4.213 ( 3.794 2.337 -0.000) 4.456 4.385 ( 6.140 4.440 -0.000) 7.577 4.813 ( 7.449 0.167 -0.000) 7.451 4.992 ( -2.352 -5.218 0.000) 5.724 5.208 ( -1.170 1.138 -0.000) 1.632 5.217 ( -6.262 8.964 -0.000) 10.934 5.300 ( -4.369 -3.062 0.000) 5.335 5.377 ( -3.906 -3.294 0.000) 5.109 5.485 ( -3.891 -3.355 0.000) 5.138 7.641 ( 2.408 -3.805 0.000) 4.503 7.731 ( -4.480 -0.489 0.000) 4.507 8.162 ( 0.037 0.542 -0.000) 0.544 8.237 ( -1.415 -1.533 0.000) 2.086 8.462 ( 0.235 3.395 -0.000) 3.403 8.492 ( 3.824 -1.516 -0.000) 4.114 8.696 ( -0.504 3.370 -0.000) 3.408 9.124 ( -5.360 -4.940 0.000) 7.289======================= Grid point 49 (28/86) =======================q-point: ( 0.06 0.19 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.466 ( -1.788 3.867 -0.621) 4.305 1.609 ( 1.486 5.074 3.146) 6.152 1.660 ( 0.969 -4.078 -2.774) 5.026 1.757 ( 3.945 -2.782 -0.540) 4.857 1.830 ( -1.117 3.651 4.524) 5.920 2.032 ( -2.432 -0.570 -0.661) 2.584 2.125 ( -3.497 -7.821 -0.196) 8.570 2.266 ( -2.679 -6.656 0.749) 7.214 2.383 ( -0.188 3.396 -2.221) 4.062 2.477 ( -4.047 1.149 3.926) 5.754 2.737 ( 0.908 0.130 -1.091) 1.425 2.747 ( 3.572 3.384 1.626) 5.182 2.867 ( 0.477 -2.256 1.627) 2.822 2.957 ( 7.171 1.294 -4.488) 8.558 3.076 ( -0.095 -7.593 -1.710) 7.784 3.225 ( -5.643 -7.198 -1.579) 9.282 3.806 ( 1.247 7.791 -1.575) 8.046 3.903 ( 7.534 4.589 1.652) 8.975 4.144 ( -4.948 8.271 -0.439) 9.648 4.338 ( -1.606 1.978 1.235) 2.831 4.708 ( 1.458 2.373 -1.749) 3.289 4.784 ( -2.049 0.316 1.480) 2.547 4.989 ( -5.403 3.732 -0.260) 6.572 5.020 ( 3.232 3.826 -0.336) 5.019 5.135 ( -1.238 -0.605 2.966) 3.271 5.298 ( 3.316 -4.972 -1.885) 6.266 5.332 ( -2.144 -5.569 -0.251) 5.973 5.357 ( 3.758 -6.562 0.926) 7.618 7.507 ( -3.331 5.269 0.774) 6.282 7.807 ( 3.748 -9.374 -1.435) 10.198 8.165 ( -0.271 -1.527 -0.223) 1.567 8.174 ( 0.325 -1.972 0.163) 2.005 8.533 ( -0.276 9.990 0.546) 10.009 8.595 ( -0.817 3.124 -0.015) 3.229 8.704 ( 2.653 -1.704 1.230) 3.384 8.910 ( -2.692 -8.199 -1.334) 8.732======================= Grid point 50 (29/86) =======================q-point: ( 0.06 -0.56 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.346 ( -4.124 7.784 -7.252) 11.410 1.522 ( -7.755 7.303 -7.389) 12.965 1.650 ( 1.141 1.209 1.875) 2.506 1.799 ( 5.309 -0.028 1.793) 5.604 1.945 ( 1.930 -0.317 -1.125) 2.257 2.038 ( -4.365 -1.855 -1.913) 5.114 2.182 ( -0.408 5.117 6.523) 8.300 2.332 ( 8.584 -0.018 9.881) 13.088 2.425 ( -4.298 -2.410 9.340) 10.560 2.500 ( 7.528 -0.312 0.984) 7.599 2.694 ( -1.651 -0.690 -6.703) 6.938 2.722 ( -0.883 4.577 -2.703) 5.389 2.853 ( 6.521 -6.562 -3.114) 9.761 2.942 ( -2.770 -5.199 -2.797) 6.521 3.302 ( 6.052 -4.736 1.959) 7.931 3.382 ( 9.324 4.652 2.751) 10.777 3.558 ( -10.752 12.243 -4.783) 16.981 3.757 ( -3.965 -6.146 -5.100) 8.916 4.069 ( -8.066 -5.119 -0.551) 9.569 4.195 ( -6.160 2.301 6.172) 9.018 4.561 ( -2.302 7.114 -2.243) 7.806 4.702 ( -8.371 -3.060 3.768) 9.677 4.891 ( 2.422 3.011 3.818) 5.432 5.119 ( -0.541 -3.993 -5.602) 6.901 5.223 ( 3.676 4.300 3.254) 6.526 5.306 ( 3.861 1.437 -1.157) 4.279 5.520 ( 3.817 -5.864 -1.687) 7.197 5.541 ( 6.865 -7.160 -3.559) 10.538 7.506 ( 0.573 -1.759 1.326) 2.276 7.798 ( -2.745 0.851 0.813) 2.987 8.223 ( 2.300 -1.021 0.206) 2.525 8.250 ( 3.028 -1.605 -0.184) 3.432 8.429 ( 0.466 -1.032 -1.780) 2.109 8.616 ( -3.140 -3.381 -1.078) 4.739 8.683 ( 1.067 5.808 -2.822) 6.545 9.011 ( 3.361 -0.642 5.387) 6.382======================= Grid point 52 (30/86) =======================q-point: ( 0.06 -0.06 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.502 ( -0.965 -2.702 0.000) 2.869 1.629 ( 0.290 4.657 -0.000) 4.666 1.775 ( -6.827 -0.319 0.000) 6.834 1.831 ( -6.668 1.377 0.000) 6.808 1.867 ( -0.648 3.730 -0.000) 3.786 1.952 ( -1.427 -5.921 0.000) 6.091 2.117 ( 1.357 1.185 -0.000) 1.802 2.134 ( -0.708 -8.186 0.000) 8.216 2.370 ( 4.199 -2.069 -0.000) 4.681 2.523 ( -0.892 -6.544 0.000) 6.605 2.726 ( 1.814 7.615 -0.000) 7.828 2.741 ( 2.214 -2.432 0.000) 3.289 2.827 ( -1.951 10.523 -0.000) 10.702 2.882 ( -4.339 -2.827 0.000) 5.179 3.084 ( 3.367 1.946 -0.000) 3.889 3.299 ( -8.112 -3.638 0.000) 8.890 3.804 ( 8.564 6.123 -0.000) 10.527 3.951 ( 1.814 6.449 -0.000) 6.700 4.173 ( 7.084 -9.716 0.000) 12.024 4.268 ( 2.664 -1.158 -0.000) 2.905 4.606 ( 7.407 3.033 -0.000) 8.004 4.848 ( -3.081 -3.744 0.000) 4.849 4.952 ( 6.459 -0.833 -0.000) 6.512 5.114 ( -0.566 -7.335 0.000) 7.357 5.231 ( -5.885 2.275 0.000) 6.310 5.257 ( -1.409 -0.257 0.000) 1.432 5.290 ( -5.956 9.158 -0.000) 10.924 5.336 ( -5.340 -0.277 0.000) 5.347 7.570 ( 2.391 -7.241 0.000) 7.625 7.711 ( -3.034 6.225 -0.000) 6.925 8.163 ( -1.386 1.172 -0.000) 1.815 8.174 ( -1.831 -0.449 0.000) 1.885 8.535 ( 5.318 -3.374 -0.000) 6.298 8.623 ( 4.212 5.734 -0.000) 7.115 8.747 ( -2.452 5.915 -0.000) 6.403 8.865 ( -6.748 -8.928 0.000) 11.192======================= Grid point 53 (31/86) =======================q-point: ( 0.06 0.19 -0.56)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.496 ( -0.234 1.437 -0.927) 1.726 1.618 ( 0.868 -2.923 -0.616) 3.111 1.737 ( 4.093 0.888 -3.491) 5.452 1.774 ( 5.185 -0.408 -2.775) 5.895 1.936 ( 1.699 4.424 3.003) 5.610 1.952 ( 0.759 -5.312 0.256) 5.372 2.130 ( 0.905 5.389 -0.356) 5.476 2.168 ( 2.225 1.051 5.030) 5.599 2.380 ( -4.443 0.252 0.407) 4.468 2.517 ( 0.647 5.662 0.306) 5.707 2.722 ( -1.993 -4.407 -0.213) 4.842 2.750 ( -3.299 2.420 1.898) 4.510 2.818 ( -0.535 -4.027 -1.930) 4.498 2.948 ( 4.943 -4.024 6.167) 8.869 3.026 ( -1.476 -2.505 -4.891) 5.690 3.272 ( 10.155 4.911 -3.334) 11.763 3.797 ( -8.207 -4.407 -0.502) 9.329 3.929 ( -2.041 -3.648 -1.709) 4.516 4.175 ( -7.908 4.474 -0.136) 9.086 4.298 ( -3.066 2.279 2.587) 4.614 4.630 ( -6.480 -2.983 2.515) 7.564 4.859 ( 4.131 2.287 0.187) 4.725 4.905 ( -7.106 3.128 -2.665) 8.208 5.141 ( -2.055 1.834 -0.070) 2.755 5.210 ( 7.453 -0.089 -0.159) 7.455 5.235 ( 1.337 0.900 -1.898) 2.490 5.306 ( 5.460 -7.565 1.158) 9.401 5.352 ( 5.688 0.922 1.256) 5.898 7.554 ( -3.189 3.881 -1.501) 5.243 7.733 ( 4.449 -2.962 2.095) 5.741 8.163 ( 1.371 -1.006 -0.048) 1.701 8.175 ( 1.862 0.397 0.046) 1.905 8.537 ( -6.169 3.270 0.207) 6.985 8.616 ( -4.039 -5.566 -0.757) 6.919 8.745 ( 2.242 -3.604 -0.368) 4.261 8.867 ( 7.143 6.262 0.384) 9.506======================= Grid point 56 (32/86) =======================q-point: ( 0.06 -0.31 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.509 ( 4.034 6.998 -0.315) 8.084 1.589 ( 2.043 6.244 2.204) 6.930 1.641 ( 5.826 -3.320 8.025) 10.458 1.846 ( 2.170 -3.560 2.379) 4.800 1.995 ( -1.926 -2.580 -3.667) 4.880 2.144 ( -4.576 -4.427 0.203) 6.370 2.157 ( -1.352 -8.771 -4.576) 9.985 2.305 ( -3.075 -1.728 -0.457) 3.557 2.415 ( -8.448 -2.837 -5.146) 10.290 2.581 ( -3.887 -0.937 -2.697) 4.823 2.637 ( 2.281 8.367 0.897) 8.719 2.804 ( -5.680 -1.920 5.021) 7.820 2.881 ( 1.801 5.582 5.586) 8.100 3.027 ( -5.790 -1.192 3.433) 6.836 3.209 ( -5.592 0.824 -9.639) 11.175 3.367 ( 6.832 15.117 -5.538) 17.489 3.649 ( 1.940 -6.649 1.888) 7.179 3.691 ( 6.844 2.878 4.717) 8.797 3.844 ( 2.826 -4.668 1.443) 5.644 4.048 ( 7.664 -4.452 -1.640) 9.014 4.444 ( 1.843 4.403 -2.399) 5.342 4.658 ( 4.773 -0.853 4.009) 6.291 4.880 ( 1.312 -4.464 -3.616) 5.892 5.214 ( -2.913 -1.814 3.684) 5.034 5.339 ( -2.003 -1.509 -0.127) 2.511 5.380 ( -1.254 1.107 -0.080) 1.675 5.492 ( -2.551 3.058 -1.170) 4.151 5.563 ( -4.186 3.896 -0.039) 5.719 7.533 ( -0.853 0.042 4.233) 4.318 7.715 ( 3.996 -3.836 -5.792) 8.015 8.241 ( -0.870 -0.361 -0.101) 0.947 8.310 ( -7.720 2.827 -0.278) 8.226 8.445 ( -0.034 1.255 1.362) 1.852 8.516 ( 1.078 2.176 -0.430) 2.466 8.698 ( 5.117 1.256 1.015) 5.366 9.118 ( -4.729 -4.878 -0.247) 6.798======================= Grid point 57 (33/86) =======================q-point: ( 0.06 -0.06 -0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.481 ( 5.869 -2.867 -0.000) 6.532 1.572 ( -6.090 -8.270 0.000) 10.270 1.704 ( -0.581 5.479 -0.000) 5.510 1.760 ( -1.715 1.137 0.000) 2.058 1.774 ( -2.553 -5.179 0.000) 5.774 2.035 ( 3.033 -0.843 -0.000) 3.148 2.128 ( 6.267 11.512 -0.000) 13.107 2.257 ( 1.934 6.030 -0.000) 6.333 2.421 ( 7.223 -3.312 -0.000) 7.946 2.424 ( -0.490 -1.310 0.000) 1.399 2.727 ( -5.849 -3.064 0.000) 6.603 2.750 ( -2.246 0.811 0.000) 2.388 2.854 ( -0.859 3.347 -0.000) 3.455 2.971 ( -5.121 6.909 -0.000) 8.600 3.138 ( -0.911 2.214 -0.000) 2.395 3.224 ( 6.138 3.540 -0.000) 7.085 3.848 ( -2.313 -7.798 0.000) 8.134 3.855 ( -8.441 -7.525 0.000) 11.308 4.161 ( 5.959 -6.150 0.000) 8.563 4.316 ( 1.614 -1.105 -0.000) 1.956 4.740 ( -5.936 0.574 0.000) 5.964 4.755 ( 6.743 -0.641 -0.000) 6.773 4.967 ( 3.599 -10.142 0.000) 10.762 5.070 ( 6.910 1.554 -0.000) 7.082 5.086 ( -6.263 -1.728 0.000) 6.497 5.321 ( -3.458 5.670 -0.000) 6.641 5.329 ( 2.309 4.404 -0.000) 4.973 5.345 ( -4.953 7.413 -0.000) 8.916 7.501 ( 4.252 -5.562 0.000) 7.001 7.820 ( -4.553 10.218 -0.000) 11.186 8.169 ( 0.268 1.321 -0.000) 1.348 8.170 ( -0.491 2.298 -0.000) 2.350 8.527 ( 1.223 -10.187 0.000) 10.260 8.596 ( -0.516 -3.551 0.000) 3.589 8.692 ( -2.900 1.668 0.000) 3.345 8.923 ( 3.655 8.347 -0.000) 9.112======================= Grid point 58 (34/86) =======================q-point: ( 0.06 0.19 -0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.361 ( -4.328 -12.760 0.618) 13.489 1.472 ( -3.745 -10.369 2.741) 11.360 1.775 ( 3.172 -6.941 -1.181) 7.723 1.865 ( 2.772 5.968 -8.061) 10.406 1.897 ( 1.722 -0.322 -1.427) 2.260 2.100 ( 2.244 -0.715 3.963) 4.610 2.232 ( -0.025 -2.434 -0.058) 2.434 2.338 ( 1.002 9.420 2.559) 9.813 2.378 ( 1.287 3.450 -3.009) 4.755 2.527 ( -0.732 -2.873 -0.676) 3.041 2.621 ( -2.463 4.024 1.692) 5.012 2.744 ( -1.710 -4.872 -9.487) 10.801 2.840 ( 9.229 6.180 0.024) 11.107 3.014 ( 2.725 -0.719 2.239) 3.599 3.094 ( 3.591 8.516 5.285) 10.646 3.274 ( -8.038 -9.011 9.758) 15.525 3.610 ( -3.081 -6.492 -6.326) 9.574 3.785 ( 3.429 1.451 3.143) 4.872 4.141 ( -8.048 6.177 -4.111) 10.946 4.221 ( -6.367 -1.208 -0.104) 6.482 4.419 ( -5.731 -4.962 3.467) 8.336 4.780 ( -7.019 -0.003 -3.223) 7.723 4.998 ( 3.554 2.935 0.398) 4.626 5.141 ( 0.945 -1.368 -4.695) 4.981 5.248 ( 3.313 -1.382 -1.654) 3.952 5.264 ( 3.687 -3.707 0.745) 5.281 5.450 ( 5.744 6.016 5.516) 9.980 5.506 ( 4.200 3.656 2.018) 5.922 7.559 ( -1.172 2.238 -5.766) 6.296 7.827 ( 4.224 1.385 7.235) 8.492 8.164 ( -0.374 -0.146 0.285) 0.492 8.238 ( 1.395 1.529 0.119) 2.073 8.438 ( -1.586 -1.633 -2.070) 3.077 8.509 ( -2.746 0.331 1.236) 3.030 8.701 ( 0.202 -3.131 0.543) 3.184 9.100 ( 5.204 3.701 -2.477) 6.849======================= Grid point 60 (35/86) =======================q-point: ( 0.06 0.69 -0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.485 ( -2.263 -6.560 7.614) 10.302 1.613 ( 2.731 -0.566 1.264) 3.062 1.666 ( 1.520 -8.966 4.864) 10.313 1.786 ( -3.458 -4.093 0.531) 5.384 1.926 ( -1.373 0.143 -2.764) 3.089 2.006 ( 5.325 -2.929 -5.374) 8.113 2.134 ( -5.811 -1.072 -2.628) 6.467 2.157 ( 0.370 -0.687 -5.122) 5.182 2.305 ( 3.567 2.546 -4.626) 6.372 2.470 ( -5.054 -0.344 -2.122) 5.492 2.757 ( -1.088 5.084 3.580) 6.312 2.837 ( 0.474 -3.238 6.301) 7.100 2.877 ( -4.290 6.767 0.106) 8.013 3.025 ( 3.137 4.563 5.248) 7.629 3.192 ( -3.499 4.259 -8.010) 9.724 3.363 ( -10.368 -5.806 0.038) 11.882 3.663 ( 7.898 -9.311 6.434) 13.801 3.839 ( 6.133 7.479 3.719) 10.362 4.024 ( 4.047 -1.667 -7.267) 8.484 4.118 ( 8.578 0.847 -0.608) 8.641 4.582 ( 2.516 0.753 -0.825) 2.753 4.684 ( 5.918 -4.017 2.181) 7.478 4.838 ( 0.672 -2.378 -2.223) 3.324 5.120 ( -2.656 -2.929 -3.699) 5.415 5.242 ( -1.740 -0.231 4.056) 4.419 5.320 ( -3.612 -1.306 0.157) 3.844 5.542 ( -4.132 7.300 0.857) 8.432 5.587 ( -8.033 9.050 1.537) 12.198 7.486 ( -2.625 -1.638 -0.874) 3.215 7.786 ( 5.302 3.435 -0.574) 6.344 8.220 ( -1.740 1.441 -0.072) 2.260 8.253 ( -2.974 1.749 0.094) 3.451 8.457 ( -1.452 0.901 1.213) 2.095 8.633 ( 3.358 3.609 0.758) 4.987 8.742 ( -2.140 -6.184 3.921) 7.629 8.914 ( -2.057 -1.083 -5.493) 5.965======================= Grid point 61 (36/86) =======================q-point: ( 0.06 -0.06 -0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.232 ( -7.713 -12.357 0.000) 14.566 1.332 ( -10.856 -7.966 0.000) 13.465 1.784 ( -2.413 5.490 -0.000) 5.997 1.792 ( 2.848 -0.678 -0.000) 2.927 1.879 ( 10.727 5.816 -0.000) 12.202 1.989 ( -1.507 -4.723 0.000) 4.958 2.375 ( 3.144 -0.621 -0.000) 3.204 2.378 ( -10.028 -3.446 0.000) 10.603 2.505 ( 2.369 8.590 -0.000) 8.910 2.570 ( -0.436 2.679 -0.000) 2.715 2.704 ( 15.941 12.861 -0.000) 20.482 2.755 ( 1.497 3.601 -0.000) 3.900 2.850 ( -5.055 0.074 0.000) 5.056 2.902 ( -1.212 -0.944 0.000) 1.536 3.199 ( -13.825 -9.199 0.000) 16.605 3.303 ( -0.309 10.957 -0.000) 10.961 3.611 ( -4.050 -6.450 0.000) 7.616 3.630 ( 6.239 -2.490 -0.000) 6.717 4.072 ( 2.718 -11.191 0.000) 11.516 4.273 ( 0.658 -4.002 0.000) 4.055 4.569 ( -10.507 -1.243 0.000) 10.580 4.849 ( 5.356 -12.447 0.000) 13.550 4.895 ( 7.965 0.243 -0.000) 7.968 5.009 ( -5.114 6.064 -0.000) 7.933 5.243 ( 3.082 3.970 -0.000) 5.027 5.360 ( -2.558 3.992 -0.000) 4.741 5.396 ( 0.994 3.824 -0.000) 3.951 5.482 ( 3.287 3.633 -0.000) 4.899 7.537 ( 7.834 -2.880 -0.000) 8.347 7.816 ( -8.356 1.792 0.000) 8.546 8.232 ( -0.507 4.570 -0.000) 4.598 8.243 ( 1.665 2.232 -0.000) 2.784 8.388 ( 2.376 -1.951 0.000) 3.074 8.593 ( 2.743 -2.613 0.000) 3.788 8.631 ( -4.989 0.172 0.000) 4.992 9.125 ( 3.322 4.848 -0.000) 5.877======================= Grid point 63 (37/86) =======================q-point: ( 0.06 0.44 -0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.063 ( 4.031 -11.273 12.342) 17.195 1.156 ( 7.733 -12.820 11.705) 19.004 1.631 ( -2.584 -4.865 -4.008) 6.813 1.779 ( 4.365 -7.177 -4.723) 9.637 1.964 ( -0.949 0.398 0.309) 1.075 2.005 ( 1.683 -4.138 1.892) 4.851 2.090 ( -2.237 0.814 0.826) 2.520 2.273 ( 5.611 -7.326 1.737) 9.390 2.479 ( -1.741 -5.689 -4.186) 7.275 2.528 ( -5.586 -1.114 -6.172) 8.399 2.644 ( 3.249 5.763 -0.650) 6.648 2.803 ( -3.917 1.807 -1.588) 4.597 2.922 ( 3.529 -1.594 0.479) 3.902 3.106 ( 3.949 5.577 -0.361) 6.843 3.228 ( 0.073 -0.176 -1.842) 1.852 3.372 ( -3.680 0.579 3.552) 5.147 3.501 ( -5.776 -3.838 -4.795) 8.431 3.877 ( 0.554 5.602 2.952) 6.356 4.001 ( 5.291 4.629 4.630) 8.418 4.110 ( 1.625 1.721 -5.777) 6.243 4.372 ( 2.061 -6.444 5.532) 8.740 4.652 ( 5.426 4.726 -2.016) 7.473 4.886 ( -4.438 -4.894 -6.769) 9.459 5.164 ( 1.455 -2.320 -5.609) 6.242 5.199 ( -1.000 1.846 4.331) 4.813 5.331 ( -1.901 -1.638 1.450) 2.898 5.699 ( -2.743 6.184 4.717) 8.247 5.867 ( -6.788 12.158 6.706) 15.455 7.611 ( -6.622 1.393 -0.573) 6.791 7.741 ( 7.017 7.752 1.364) 10.545 8.282 ( -0.702 1.951 0.296) 2.094 8.324 ( -5.073 -1.473 0.659) 5.323 8.514 ( -0.462 1.818 0.743) 2.017 8.557 ( 1.352 -4.753 2.586) 5.578 8.612 ( 1.524 0.310 1.250) 1.996 9.000 ( 0.907 -4.989 -9.267) 10.564======================= Grid point 64 (38/86) =======================q-point: ( 0.06 0.69 -0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.372 ( 3.780 -1.779 -1.823) 4.558 1.586 ( -0.541 -3.624 2.668) 4.532 1.609 ( -0.636 -6.600 -0.690) 6.667 1.764 ( 4.163 1.351 -0.795) 4.448 1.842 ( 1.674 -0.388 -1.804) 2.492 1.976 ( -0.362 -2.560 -9.071) 9.432 2.205 ( 8.314 7.676 1.736) 11.448 2.325 ( 0.956 6.202 3.169) 7.030 2.396 ( -1.082 3.627 -2.247) 4.401 2.441 ( -0.284 5.073 -3.447) 6.140 2.732 ( 0.484 -3.641 4.478) 5.792 2.808 ( -3.875 0.691 4.298) 5.828 2.955 ( -1.799 2.247 5.386) 6.107 2.988 ( -5.095 -3.198 -0.094) 6.016 3.231 ( 2.572 5.049 -0.994) 5.752 3.319 ( 0.709 7.637 -3.779) 8.550 3.581 ( 4.539 -10.164 5.223) 12.296 3.871 ( -0.334 -10.022 -7.554) 12.555 3.979 ( -5.271 -1.575 3.452) 6.495 4.216 ( 1.831 -4.409 -0.309) 4.784 4.560 ( 4.733 -5.147 4.155) 8.134 4.673 ( 1.915 -4.412 -2.386) 5.369 4.946 ( 0.830 1.192 -3.076) 3.401 5.001 ( 1.670 0.266 -2.477) 2.999 5.200 ( -3.471 2.054 0.326) 4.047 5.339 ( 2.544 2.803 1.648) 4.128 5.555 ( -7.760 4.988 1.057) 9.285 5.592 ( -7.237 7.532 1.317) 10.528 7.413 ( -0.908 -1.195 -2.180) 2.647 8.028 ( 3.150 10.404 2.816) 11.229 8.211 ( -3.824 -1.232 2.837) 4.918 8.244 ( -1.253 1.290 0.171) 1.807 8.350 ( -2.109 -5.568 -2.804) 6.581 8.542 ( -0.605 -2.511 0.564) 2.644 8.706 ( 1.119 -1.454 -0.453) 1.890 9.013 ( 2.840 5.274 -1.353) 6.141======================= Grid point 65 (39/86) =======================q-point: ( 0.06 -0.06 -0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.813 ( -13.988 -8.343 0.000) 16.287 0.888 ( -16.890 -8.525 0.000) 18.919 1.677 ( -23.526 -4.922 0.000) 24.036 1.825 ( -0.150 2.001 -0.000) 2.006 1.874 ( 0.039 0.015 -0.000) 0.041 2.002 ( -10.200 -4.100 0.000) 10.993 2.138 ( -1.685 -1.599 0.000) 2.323 2.364 ( 5.878 2.182 -0.000) 6.270 2.514 ( -7.096 -3.397 0.000) 7.867 2.658 ( -6.900 -8.927 0.000) 11.283 2.763 ( 7.706 5.197 -0.000) 9.295 2.798 ( 5.386 -1.962 -0.000) 5.732 2.924 ( -2.114 4.690 -0.000) 5.144 2.991 ( 8.394 3.796 -0.000) 9.212 3.302 ( 13.169 14.505 -0.000) 19.591 3.321 ( -5.202 -3.647 0.000) 6.353 3.615 ( -0.540 9.075 -0.000) 9.091 3.745 ( 7.359 -3.417 -0.000) 8.113 3.869 ( -0.128 -11.039 0.000) 11.039 4.208 ( -0.504 -3.915 0.000) 3.947 4.336 ( -9.929 -0.896 0.000) 9.970 4.711 ( 4.063 -10.167 0.000) 10.949 5.063 ( 7.577 1.311 -0.000) 7.690 5.101 ( -2.595 10.942 -0.000) 11.246 5.282 ( -2.239 1.479 0.000) 2.683 5.446 ( 2.625 2.406 -0.000) 3.561 5.471 ( 2.166 -0.231 -0.000) 2.178 5.586 ( 2.598 1.393 -0.000) 2.947 7.658 ( -5.308 -2.316 0.000) 5.791 7.678 ( 10.245 -1.092 -0.000) 10.303 8.277 ( 0.683 0.459 -0.000) 0.823 8.305 ( -2.363 4.962 -0.000) 5.496 8.496 ( 2.458 4.097 -0.000) 4.777 8.515 ( -4.439 -2.177 0.000) 4.944 8.586 ( 1.520 -2.354 0.000) 2.802 9.232 ( 1.396 1.652 -0.000) 2.163======================= Grid point 67 (40/86) =======================q-point: ( 0.06 0.44 -0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.072 ( 13.651 -4.749 9.961) 17.554 1.180 ( 12.414 -6.899 6.035) 15.431 1.630 ( 6.263 0.561 -3.974) 7.438 1.774 ( 2.890 -2.285 -6.628) 7.583 1.986 ( -1.972 4.549 1.288) 5.123 2.036 ( 4.543 -2.281 2.936) 5.870 2.172 ( 8.956 -9.696 3.522) 13.661 2.201 ( 5.960 6.507 4.040) 9.705 2.392 ( -1.010 2.597 -9.175) 9.589 2.486 ( 2.868 -4.149 -0.813) 5.108 2.736 ( -4.314 0.888 3.598) 5.687 2.761 ( -5.489 5.374 -1.101) 7.760 2.919 ( 1.590 -4.655 -1.839) 5.251 3.143 ( -6.513 -1.350 -2.422) 7.079 3.236 ( 2.765 -3.189 -6.180) 7.484 3.338 ( 1.397 5.224 1.810) 5.703 3.447 ( -2.191 5.449 2.872) 6.538 3.948 ( -0.626 -0.937 -6.993) 7.083 4.021 ( -7.184 -3.165 4.812) 9.208 4.091 ( 0.522 -3.265 2.132) 3.934 4.324 ( 3.458 -1.829 5.124) 6.446 4.634 ( -2.234 -4.251 -1.956) 5.185 4.972 ( 7.993 4.599 -5.920) 10.958 5.092 ( -2.474 -2.154 -5.814) 6.675 5.252 ( -1.516 -0.595 1.365) 2.125 5.302 ( 2.180 2.933 2.537) 4.449 5.708 ( -5.699 2.761 5.106) 8.135 5.868 ( -11.974 6.745 5.927) 14.966 7.535 ( -4.304 2.344 -2.152) 5.352 8.020 ( -3.561 -3.730 5.660) 7.657 8.156 ( 2.908 4.376 0.028) 5.254 8.291 ( -1.879 0.692 1.236) 2.353 8.414 ( -1.376 -0.431 -1.342) 1.970 8.537 ( -1.130 2.057 1.530) 2.801 8.640 ( 1.121 -2.761 0.088) 2.982 9.050 ( 6.274 -0.425 -7.414) 9.722======================= Grid point 68 (41/86) =======================q-point: ( 0.06 -0.31 -0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.358 ( -10.689 0.078 -4.470) 11.587 1.468 ( -2.731 0.445 -4.154) 4.991 1.608 ( 2.712 -3.180 4.603) 6.218 1.763 ( 7.486 0.830 -0.768) 7.571 1.974 ( 1.384 2.970 -8.500) 9.109 2.084 ( 7.599 4.256 0.573) 8.729 2.283 ( -4.347 1.868 3.596) 5.943 2.411 ( -2.211 -1.197 2.906) 3.843 2.523 ( 3.622 1.316 -2.817) 4.773 2.606 ( -6.420 -1.743 1.970) 6.938 2.703 ( 7.499 3.852 1.201) 8.516 2.804 ( 3.581 8.330 2.792) 9.487 2.854 ( -4.949 -0.482 6.516) 8.196 2.978 ( -1.811 4.263 1.124) 4.766 3.363 ( -5.317 -2.031 -4.810) 7.451 3.450 ( 3.203 -1.639 -0.647) 3.656 3.502 ( 4.977 -4.102 -3.594) 7.384 3.549 ( -6.524 -2.974 -1.403) 7.305 3.833 ( -1.095 -3.628 1.606) 4.116 4.107 ( 2.451 -7.610 1.099) 8.070 4.527 ( 2.333 -6.641 0.984) 7.108 4.625 ( -2.389 -2.208 3.662) 4.898 4.859 ( 1.710 -0.981 -5.958) 6.276 5.169 ( 0.328 5.272 2.857) 6.006 5.276 ( 3.766 4.340 -2.787) 6.387 5.410 ( -0.156 0.177 0.681) 0.721 5.502 ( -3.172 1.933 -0.784) 3.796 5.574 ( -4.777 3.792 0.511) 6.121 7.428 ( 2.418 1.598 -1.576) 3.300 7.892 ( -6.781 -8.367 3.289) 11.261 8.247 ( 0.233 0.498 0.222) 0.593 8.329 ( 1.395 7.461 0.781) 7.630 8.384 ( 2.541 4.949 -1.650) 5.803 8.528 ( 0.447 -0.459 0.202) 0.672 8.636 ( -0.679 -5.639 -1.713) 5.932 9.150 ( 1.874 3.342 1.157) 4.003======================= Grid point 69 (42/86) =======================q-point: ( 0.12 -0.12 -0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 166Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.804 ( -19.719 0.349 0.000) 19.722 0.849 ( -18.849 10.095 0.000) 21.382 1.560 ( -33.210 -4.583 0.000) 33.524 1.890 ( 1.100 -0.322 -0.000) 1.147 1.912 ( -2.133 6.171 -0.000) 6.529 2.042 ( -11.034 5.493 0.000) 12.325 2.059 ( -7.711 -5.100 0.000) 9.245 2.387 ( -10.412 -5.369 0.000) 11.715 2.401 ( 11.279 0.172 -0.000) 11.280 2.543 ( 2.105 -2.611 0.000) 3.354 2.730 ( 9.053 -3.671 -0.000) 9.769 2.841 ( 4.865 3.357 -0.000) 5.911 3.015 ( -0.727 1.309 -0.000) 1.498 3.023 ( 10.707 -0.636 -0.000) 10.726 3.287 ( -7.894 1.452 0.000) 8.026 3.481 ( 11.374 -0.188 -0.000) 11.375 3.557 ( 6.346 -11.319 0.000) 12.977 3.747 ( 3.965 7.179 -0.000) 8.201 3.878 ( -5.023 8.442 -0.000) 9.824 4.119 ( -0.519 -5.186 0.000) 5.212 4.291 ( -5.407 -3.042 0.000) 6.204 4.601 ( 2.191 0.303 -0.000) 2.212 5.096 ( 7.332 2.013 -0.000) 7.604 5.277 ( -1.658 -2.051 0.000) 2.638 5.296 ( -1.384 4.406 -0.000) 4.618 5.446 ( 0.757 -0.307 -0.000) 0.817 5.468 ( 2.573 -0.231 -0.000) 2.583 5.601 ( 2.386 0.170 -0.000) 2.392 7.616 ( -3.560 -1.418 0.000) 3.832 7.725 ( 8.811 6.585 -0.000) 11.000 8.279 ( 1.050 -0.234 -0.000) 1.076 8.323 ( -3.969 -6.292 0.000) 7.439 8.445 ( -0.513 -1.902 0.000) 1.970 8.540 ( 1.775 -2.258 0.000) 2.872 8.578 ( 0.149 3.801 -0.000) 3.804 9.262 ( 0.449 1.038 -0.000) 1.131======================= Grid point 70 (43/86) =======================q-point: ( 0.12 0.12 -0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.355 ( 0.000 0.000 20.142) 20.142 0.355 ( 0.000 0.000 20.142) 20.142 0.691 ( 0.000 0.000 38.871) 38.871 1.690 ( -0.000 -0.000 -7.027) 7.027 1.690 ( -0.000 -0.000 -7.027) 7.027 1.947 ( 0.000 0.000 6.972) 6.972 1.947 ( 0.000 0.000 6.972) 6.972 1.957 ( 0.000 0.000 4.456) 4.456 2.533 ( -0.000 -0.000 -1.207) 1.207 2.796 ( -0.000 -0.000 -9.331) 9.331 2.796 ( -0.000 -0.000 -9.331) 9.331 2.860 ( 0.000 0.000 0.697) 0.697 3.028 ( -0.000 -0.000 -3.763) 3.763 3.293 ( -0.000 -0.000 -2.358) 2.358 3.506 ( -0.000 -0.000 -11.947) 11.947 3.506 ( -0.000 -0.000 -11.947) 11.947 3.543 ( 0.000 0.000 0.034) 0.034 3.960 ( 0.000 0.000 11.855) 11.855 3.960 ( 0.000 0.000 11.855) 11.855 4.066 ( 0.000 0.000 5.383) 5.383 4.087 ( -0.000 -0.000 -6.023) 6.023 4.692 ( 0.000 0.000 1.077) 1.077 4.692 ( 0.000 0.000 1.077) 1.077 5.181 ( -0.000 -0.000 -7.606) 7.606 5.275 ( 0.000 0.000 1.406) 1.406 5.275 ( 0.000 0.000 1.406) 1.406 5.733 ( 0.000 0.000 6.827) 6.827 6.449 ( -0.000 -0.000 -2.473) 2.473 8.043 ( 0.000 0.000 1.650) 1.650 8.139 ( 0.000 0.000 0.268) 0.268 8.139 ( 0.000 0.000 0.268) 0.268 8.316 ( 0.000 0.000 1.042) 1.042 8.387 ( -0.000 -0.000 -2.247) 2.247 8.446 ( 0.000 0.000 0.572) 0.572 8.581 ( 0.000 0.000 0.096) 0.096 8.581 ( 0.000 0.000 0.096) 0.096======================= Grid point 71 (44/86) =======================q-point: ( 0.12 0.38 -0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 260Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.021 ( 12.958 0.003 11.797) 17.524 1.097 ( 14.776 -1.413 9.851) 17.815 1.649 ( 2.620 1.320 -5.940) 6.625 1.757 ( 10.520 -1.051 -4.193) 11.374 1.948 ( 9.791 -2.735 7.396) 12.571 2.011 ( 4.261 -0.046 3.004) 5.214 2.163 ( -5.154 2.688 -4.486) 7.342 2.222 ( 6.771 -5.320 5.960) 10.473 2.418 ( 7.043 4.086 2.703) 8.580 2.518 ( -1.028 6.408 -8.773) 10.913 2.690 ( 0.470 -4.533 -0.221) 4.563 2.843 ( -1.585 -2.746 -5.376) 6.241 2.888 ( -3.277 4.118 -2.326) 5.754 3.048 ( -3.418 -2.974 1.537) 4.784 3.235 ( -1.448 0.733 -7.738) 7.906 3.412 ( -1.609 0.883 5.679) 5.969 3.541 ( 3.468 2.308 -5.912) 7.232 3.874 ( -4.517 -1.990 1.866) 5.277 3.980 ( -5.617 -2.594 4.267) 7.516 4.077 ( -4.324 1.561 -2.122) 5.063 4.328 ( 4.721 1.893 5.352) 7.384 4.591 ( -2.912 0.292 -0.350) 2.947 4.974 ( 3.876 -3.714 -8.152) 9.761 5.113 ( 2.553 3.363 -5.077) 6.603 5.228 ( -0.467 -1.640 2.851) 3.322 5.342 ( 1.656 0.813 1.634) 2.464 5.731 ( -6.451 -0.383 5.378) 8.408 5.939 ( -13.994 0.016 6.445) 15.407 7.612 ( -5.167 5.458 -0.059) 7.516 7.798 ( -5.768 -12.112 2.855) 13.716 8.291 ( -1.944 -0.172 0.582) 2.037 8.357 ( 3.491 6.779 1.785) 7.831 8.434 ( 0.532 3.406 -0.285) 3.459 8.557 ( -0.632 -1.787 -0.673) 2.012 8.591 ( -0.457 0.473 1.643) 1.769 9.020 ( 8.777 -2.199 -8.371) 12.326======================= Grid point 72 (45/86) =======================q-point: ( 0.12 -0.38 -0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.415 ( -10.387 5.068 -0.414) 11.565 1.508 ( -3.360 3.470 -2.951) 5.660 1.584 ( 0.387 1.020 5.650) 5.754 1.799 ( 7.192 2.539 -0.323) 7.634 2.007 ( 5.165 0.517 -7.062) 8.765 2.125 ( 11.784 0.641 -0.245) 11.804 2.291 ( -2.813 -3.874 5.144) 7.027 2.357 ( -2.387 -3.016 3.274) 5.051 2.537 ( -2.518 -0.107 -0.825) 2.652 2.604 ( -3.489 -0.610 -7.820) 8.585 2.643 ( 4.485 -3.944 -1.970) 6.289 2.853 ( -6.203 0.378 6.196) 8.776 2.906 ( 3.527 -2.160 8.078) 9.075 3.075 ( -0.999 2.535 0.788) 2.836 3.281 ( -12.595 0.765 -4.110) 13.271 3.334 ( 8.425 -8.020 -8.421) 14.360 3.520 ( 5.052 4.707 0.343) 6.913 3.587 ( -9.862 5.029 3.603) 11.642 3.868 ( 3.863 3.261 1.110) 5.176 3.964 ( 4.299 -4.603 -0.689) 6.336 4.444 ( -1.878 -1.941 -0.696) 2.789 4.604 ( -1.225 0.566 3.736) 3.972 4.859 ( 3.430 0.697 -4.502) 5.703 5.236 ( 2.031 1.184 3.403) 4.136 5.341 ( 3.372 1.928 -1.687) 4.235 5.399 ( -1.552 -0.983 0.278) 1.858 5.518 ( -2.997 -0.229 -0.979) 3.162 5.609 ( -5.007 -0.323 0.386) 5.032 7.492 ( 1.616 4.327 -0.343) 4.632 7.735 ( -1.629 -6.189 0.322) 6.408 8.249 ( 0.108 -0.129 0.001) 0.168 8.424 ( -0.807 2.550 -0.114) 2.677 8.458 ( -0.326 -3.812 0.923) 3.936 8.513 ( 0.040 -2.390 -1.425) 2.783 8.576 ( -0.609 5.882 0.416) 5.928 9.175 ( 3.180 -0.911 0.501) 3.346======================= Grid point 78 (46/86) =======================q-point: ( 0.12 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.095 ( 8.160 13.809 2.664) 16.260 1.209 ( 8.498 14.592 7.555) 18.499 1.690 ( 1.163 2.127 -3.435) 4.204 1.882 ( -0.879 0.607 3.397) 3.561 1.931 ( -1.275 2.836 -3.566) 4.731 2.048 ( -0.606 -0.570 -1.389) 1.619 2.137 ( 7.063 5.968 -0.298) 9.251 2.378 ( 9.125 3.068 1.525) 9.747 2.526 ( 1.325 -4.159 -5.416) 6.956 2.562 ( -4.667 -5.789 -1.860) 7.665 2.645 ( 0.135 -0.835 -6.348) 6.404 2.706 ( -1.803 -2.456 -3.907) 4.955 2.983 ( -2.145 1.445 2.450) 3.562 3.031 ( -12.826 -12.089 0.734) 17.640 3.123 ( 5.208 5.944 12.874) 15.106 3.317 ( -0.953 -10.069 2.621) 10.448 3.471 ( 5.177 4.514 -5.532) 8.820 3.816 ( -8.191 -0.321 2.799) 8.662 4.100 ( 0.497 8.412 1.259) 8.520 4.235 ( 4.951 -0.427 -4.376) 6.622 4.344 ( 9.337 2.095 2.252) 9.830 4.796 ( 5.249 -0.354 -3.818) 6.500 4.957 ( -5.451 3.876 -5.117) 8.421 5.116 ( -5.928 1.665 4.524) 7.641 5.239 ( 2.577 -3.013 0.011) 3.964 5.283 ( -0.773 -1.730 -4.958) 5.308 5.569 ( -4.132 -4.644 4.814) 7.863 5.581 ( -6.425 -5.026 6.840) 10.646 7.598 ( 0.245 -1.607 -5.309) 5.552 7.802 ( -6.451 3.739 5.054) 9.007 8.210 ( 3.079 -4.517 1.016) 5.560 8.263 ( -0.671 -0.975 0.097) 1.187 8.440 ( -1.869 -2.259 0.226) 2.941 8.527 ( 5.358 -0.931 0.794) 5.496 8.643 ( -1.116 2.815 0.811) 3.135 9.146 ( -2.731 -1.155 -5.135) 5.930======================= Grid point 79 (47/86) =======================q-point: ( 0.12 -0.62 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 260Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.460 ( 2.305 -0.986 4.488) 5.141 1.588 ( 0.449 3.801 2.933) 4.822 1.668 ( -1.795 3.815 2.062) 4.694 1.796 ( 2.042 0.126 3.315) 3.896 1.939 ( -3.805 -5.744 1.567) 7.066 2.031 ( 3.129 -2.892 0.171) 4.264 2.240 ( 2.051 -4.699 -2.544) 5.724 2.296 ( -2.519 -1.004 -2.204) 3.494 2.409 ( -1.271 -6.863 -6.780) 9.731 2.515 ( 1.285 -0.402 0.269) 1.373 2.669 ( 0.066 5.230 1.253) 5.379 2.752 ( -4.399 -1.656 -0.628) 4.742 2.789 ( 1.639 -1.810 -1.474) 2.852 2.916 ( 3.274 -0.099 1.932) 3.802 3.216 ( -3.160 -7.478 -4.929) 9.498 3.438 ( -0.111 -10.723 2.626) 11.040 3.623 ( -4.488 9.461 -0.460) 10.481 3.806 ( 8.636 8.392 2.105) 12.225 3.966 ( -3.099 9.997 1.660) 10.597 4.225 ( 0.819 7.262 -1.702) 7.504 4.584 ( -3.943 4.979 -4.052) 7.534 4.712 ( 2.324 6.560 2.176) 7.292 4.949 ( 3.683 0.787 -2.337) 4.432 5.069 ( -1.660 -3.273 5.226) 6.386 5.245 ( -3.114 -3.927 2.914) 5.797 5.352 ( 2.224 -3.725 -1.845) 4.714 5.434 ( -1.380 -5.331 -0.871) 5.575 5.474 ( 1.348 -5.159 -0.241) 5.338 7.468 ( -1.293 1.527 2.524) 3.221 7.876 ( 5.639 -1.706 -5.571) 8.108 8.199 ( -2.654 -2.896 0.106) 3.930 8.220 ( 0.306 -2.354 -0.423) 2.411 8.415 ( -0.819 3.114 2.600) 4.138 8.549 ( -2.772 1.997 0.041) 3.417 8.737 ( -0.006 1.384 1.654) 2.157 9.024 ( 1.647 -6.552 -1.622) 6.948======================= Grid point 82 (48/86) =======================q-point: ( 0.12 -0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.232 ( 5.501 16.510 -0.000) 17.402 1.371 ( 7.695 14.622 -0.000) 16.524 1.801 ( 1.282 0.224 -0.000) 1.301 1.956 ( 1.291 -6.729 0.000) 6.852 2.053 ( -2.625 10.621 -0.000) 10.941 2.058 ( -3.827 0.043 0.000) 3.828 2.203 ( -5.416 5.482 -0.000) 7.706 2.316 ( 1.397 0.194 -0.000) 1.410 2.455 ( -4.934 -8.338 0.000) 9.689 2.469 ( 1.184 1.526 -0.000) 1.931 2.747 ( -3.938 -10.284 0.000) 11.013 2.827 ( 14.178 18.692 -0.000) 23.460 2.869 ( 4.291 0.451 -0.000) 4.314 2.947 ( -7.231 -1.766 0.000) 7.443 3.166 ( -10.928 -5.538 0.000) 12.251 3.171 ( -9.026 -7.614 0.000) 11.808 3.559 ( 6.547 9.220 -0.000) 11.308 3.836 ( 4.189 -7.192 0.000) 8.323 3.998 ( 2.707 -5.496 0.000) 6.126 4.098 ( 7.731 0.191 -0.000) 7.734 4.333 ( -0.110 4.149 -0.000) 4.150 4.674 ( 6.341 0.929 -0.000) 6.409 4.987 ( 1.887 -8.014 0.000) 8.233 5.272 ( -4.166 4.058 -0.000) 5.816 5.319 ( -3.638 4.128 -0.000) 5.502 5.369 ( -2.451 -3.636 0.000) 4.384 5.433 ( -1.412 -1.243 0.000) 1.881 5.545 ( -2.169 -1.880 0.000) 2.871 7.629 ( -1.213 -0.325 0.000) 1.256 7.713 ( 6.240 -6.568 0.000) 9.060 8.234 ( -8.105 4.326 0.000) 9.187 8.254 ( -0.447 -0.831 0.000) 0.943 8.451 ( 1.045 0.022 -0.000) 1.045 8.476 ( -1.479 0.454 0.000) 1.547 8.669 ( 3.237 1.937 -0.000) 3.772 9.211 ( -3.267 -3.404 0.000) 4.718======================= Grid point 83 (49/86) =======================q-point: ( 0.12 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.432 ( 3.599 7.860 -1.395) 8.756 1.560 ( 4.796 5.159 4.132) 8.166 1.698 ( -3.894 3.608 -1.852) 5.622 1.761 ( -5.251 -2.455 -3.043) 6.547 1.872 ( -2.286 0.777 3.781) 4.486 2.074 ( -1.513 -1.085 0.596) 1.955 2.201 ( -3.429 -8.070 -3.182) 9.328 2.293 ( -1.217 -8.741 -1.170) 8.903 2.384 ( 0.999 -0.820 -1.302) 1.835 2.602 ( -8.644 -2.683 -1.209) 9.131 2.625 ( 6.933 4.690 3.399) 9.034 2.703 ( 1.679 1.544 0.878) 2.444 2.823 ( 5.384 0.878 -2.852) 6.156 2.921 ( -4.278 1.072 2.689) 5.165 3.083 ( -0.027 -9.608 -0.573) 9.625 3.339 ( -3.859 -1.809 -0.130) 4.264 3.694 ( 8.218 6.013 0.414) 10.191 3.793 ( 2.964 8.238 2.064) 8.995 4.201 ( -0.460 3.076 -2.299) 3.868 4.328 ( 2.941 0.390 0.397) 2.994 4.574 ( 9.203 1.844 1.303) 9.476 4.888 ( -6.161 0.279 -0.818) 6.222 4.912 ( 6.053 1.009 -3.826) 7.231 5.101 ( -4.840 7.124 1.588) 8.758 5.200 ( -3.336 -1.223 0.570) 3.599 5.229 ( 2.429 -3.456 -1.962) 4.657 5.346 ( -3.491 -6.414 3.191) 7.969 5.416 ( -4.860 -4.258 1.336) 6.598 7.568 ( -1.562 1.850 -3.492) 4.250 7.756 ( -0.409 -4.039 3.273) 5.215 8.169 ( -0.173 -1.866 0.207) 1.885 8.200 ( -2.233 -1.994 0.091) 2.995 8.484 ( 2.924 6.406 -0.507) 7.060 8.607 ( 6.308 -2.964 1.022) 7.045 8.664 ( -3.443 3.832 0.978) 5.244 8.994 ( -5.352 -5.882 -2.279) 8.272======================= Grid point 84 (50/86) =======================q-point: ( 0.12 -0.62 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.429 ( -3.992 3.304 -0.583) 5.214 1.615 ( -0.079 3.029 -1.952) 3.605 1.689 ( -4.102 -2.990 -0.414) 5.093 1.719 ( 0.363 -0.207 0.554) 0.694 1.911 ( 1.870 0.810 -0.001) 2.038 2.066 ( 5.973 -2.167 1.884) 6.627 2.143 ( -0.691 -3.302 2.377) 4.126 2.249 ( 1.730 -1.173 3.846) 4.377 2.380 ( 2.467 1.953 -1.140) 3.346 2.515 ( -3.543 -0.643 8.145) 8.905 2.696 ( 0.015 0.224 -3.793) 3.799 2.729 ( -0.615 0.734 -1.730) 1.977 2.823 ( -2.094 2.407 -4.376) 5.416 2.987 ( -0.865 -3.825 -3.738) 5.418 3.110 ( 10.373 -1.693 -3.145) 10.971 3.267 ( 4.023 -7.363 7.141) 11.018 3.721 ( -5.730 9.690 -2.557) 11.544 3.858 ( -5.848 0.699 -5.186) 7.848 4.158 ( -1.169 2.280 3.391) 4.250 4.303 ( -4.020 3.186 2.428) 5.675 4.614 ( -3.425 6.467 -2.676) 7.792 4.835 ( -1.066 5.767 4.232) 7.232 4.871 ( -4.255 -5.436 0.848) 6.955 5.136 ( 3.606 2.749 -0.286) 4.543 5.161 ( -0.778 -1.426 1.915) 2.512 5.242 ( 0.625 -2.193 -2.025) 3.050 5.400 ( 7.234 -5.989 -2.624) 9.751 5.438 ( 4.494 -5.797 -1.012) 7.405 7.509 ( -0.768 2.243 3.056) 3.868 7.810 ( 1.305 -5.287 -2.649) 6.055 8.175 ( 1.994 -0.756 -0.455) 2.180 8.202 ( 2.138 -2.320 -0.066) 3.156 8.474 ( -4.762 3.722 0.533) 6.067 8.631 ( 3.539 7.033 -1.605) 8.035 8.684 ( -3.550 -3.012 -1.142) 4.794 8.944 ( 3.762 -5.311 3.113) 7.215======================= Grid point 86 (51/86) =======================q-point: ( 0.12 -0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 166Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.576 ( -5.013 2.411 0.000) 5.562 1.586 ( 3.618 8.374 -0.000) 9.122 1.844 ( -0.028 -2.696 0.000) 2.696 1.916 ( 5.076 -3.564 -0.000) 6.202 1.944 ( -4.915 -2.810 0.000) 5.661 1.970 ( -7.230 0.663 0.000) 7.260 2.090 ( 0.896 -5.289 0.000) 5.365 2.179 ( -3.690 -6.909 0.000) 7.832 2.322 ( -0.235 -4.225 0.000) 4.231 2.522 ( -0.623 -6.180 0.000) 6.211 2.688 ( 2.289 10.682 -0.000) 10.925 2.751 ( -3.828 -1.081 0.000) 3.978 2.936 ( -8.414 5.734 0.000) 10.182 2.965 ( -4.141 -2.953 0.000) 5.086 3.016 ( 3.354 4.217 -0.000) 5.388 3.409 ( 0.082 9.019 -0.000) 9.019 3.659 ( 3.051 -0.886 -0.000) 3.177 3.874 ( 5.729 9.071 -0.000) 10.728 4.005 ( 9.856 -10.749 0.000) 14.583 4.176 ( 6.464 -5.360 0.000) 8.397 4.479 ( 5.062 5.035 -0.000) 7.140 4.827 ( 6.451 0.525 -0.000) 6.473 4.861 ( 1.027 -7.478 0.000) 7.548 5.169 ( -4.349 -4.535 0.000) 6.284 5.297 ( -2.431 -1.210 0.000) 2.715 5.332 ( -3.963 2.292 0.000) 4.578 5.402 ( -5.145 6.922 -0.000) 8.625 5.453 ( -6.296 2.705 0.000) 6.853 7.554 ( -0.897 -4.646 0.000) 4.732 7.727 ( 2.227 0.759 -0.000) 2.353 8.203 ( -3.130 2.978 -0.000) 4.320 8.212 ( -1.860 -0.690 0.000) 1.984 8.468 ( 1.362 -0.795 -0.000) 1.577 8.551 ( 2.950 5.141 -0.000) 5.927 8.764 ( 0.924 3.642 -0.000) 3.758 8.998 ( -6.781 -8.074 0.000) 10.543======================= Grid point 87 (52/86) =======================q-point: ( 0.12 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.554 ( 0.897 -4.525 -0.385) 4.629 1.554 ( -0.897 4.525 -0.385) 4.629 1.700 ( 1.406 -3.218 -2.189) 4.138 1.700 ( -1.406 3.218 -2.189) 4.138 1.930 ( -0.244 -5.795 2.295) 6.238 1.930 ( 0.244 5.795 2.295) 6.238 2.138 ( 0.551 -5.241 0.529) 5.296 2.138 ( -0.551 5.241 0.529) 5.296 2.464 ( -2.796 -2.731 0.451) 3.935 2.464 ( 2.796 2.731 0.451) 3.935 2.797 ( -3.398 -0.873 0.335) 3.524 2.797 ( 3.398 0.873 0.335) 3.524 2.839 ( 5.025 -4.267 4.659) 8.073 2.839 ( -5.025 4.267 4.659) 8.073 3.102 ( -6.112 -5.294 -6.345) 10.278 3.102 ( 6.112 5.294 -6.345) 10.278 3.915 ( -1.437 -2.464 -1.327) 3.146 3.915 ( 1.437 2.464 -1.327) 3.146 4.292 ( -0.431 -5.894 1.859) 6.196 4.292 ( 0.431 5.894 1.859) 6.196 4.754 ( -5.575 -1.980 0.718) 5.960 4.754 ( 5.575 1.980 0.718) 5.960 5.054 ( -5.739 -0.708 -1.828) 6.064 5.054 ( 5.739 0.708 -1.828) 6.064 5.209 ( 2.484 -7.139 1.831) 7.778 5.209 ( -2.484 7.139 1.831) 7.778 5.257 ( -2.972 -1.797 -0.539) 3.515 5.257 ( 2.972 1.797 -0.539) 3.515 7.636 ( 1.806 -7.564 -0.044) 7.776 7.636 ( -1.806 7.564 -0.044) 7.776 8.151 ( -0.272 -0.295 0.002) 0.401 8.151 ( 0.272 0.295 0.002) 0.401 8.650 ( 3.898 -3.062 0.778) 5.017 8.650 ( -3.898 3.062 0.778) 5.017 8.738 ( -4.570 -9.271 -0.793) 10.366 8.738 ( 4.570 9.271 -0.793) 10.366======================= Grid point 92 (53/86) =======================q-point: ( 0.12 0.88 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.427 ( -1.966 -4.487 0.000) 4.899 1.671 ( -2.890 -2.279 0.000) 3.680 1.737 ( -2.384 -1.069 0.000) 2.613 1.741 ( 0.923 -4.473 0.000) 4.567 1.885 ( -3.646 -4.826 0.000) 6.048 1.972 ( 2.456 0.016 -0.000) 2.456 2.028 ( 3.262 3.768 -0.000) 4.984 2.237 ( 0.605 9.010 -0.000) 9.030 2.322 ( 3.765 -1.290 -0.000) 3.980 2.409 ( 0.992 -4.582 0.000) 4.688 2.764 ( -0.823 4.166 -0.000) 4.246 2.832 ( -4.275 -2.699 0.000) 5.056 2.863 ( -0.522 6.273 -0.000) 6.295 3.062 ( -1.740 12.789 -0.000) 12.907 3.137 ( 2.766 3.235 -0.000) 4.256 3.191 ( -6.826 -6.954 0.000) 9.744 3.849 ( 2.632 -5.749 0.000) 6.323 3.956 ( -1.441 -6.692 0.000) 6.846 4.024 ( 7.679 -1.645 -0.000) 7.853 4.245 ( 5.469 -0.522 -0.000) 5.493 4.643 ( 4.712 0.177 -0.000) 4.715 4.759 ( 2.327 -5.744 0.000) 6.197 4.933 ( 6.822 0.232 -0.000) 6.826 4.989 ( -4.620 -4.957 0.000) 6.776 5.208 ( -6.101 -2.055 0.000) 6.438 5.294 ( 1.005 3.320 -0.000) 3.469 5.435 ( -7.763 7.435 -0.000) 10.749 5.453 ( -5.490 7.762 -0.000) 9.508 7.452 ( 0.667 -4.705 0.000) 4.752 7.857 ( 1.231 8.808 -0.000) 8.894 8.189 ( -1.413 2.096 -0.000) 2.528 8.201 ( -2.892 2.338 -0.000) 3.719 8.465 ( 2.307 -4.319 0.000) 4.896 8.676 ( -5.850 -9.808 0.000) 11.420 8.697 ( 2.015 2.002 -0.000) 2.840 8.878 ( 1.530 7.044 -0.000) 7.208======================= Grid point 96 (54/86) =======================q-point: ( 0.12 0.62 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.436 ( 4.378 -7.616 7.537) 11.575 1.577 ( 4.103 -9.380 9.063) 13.673 1.660 ( 0.511 0.349 3.917) 3.966 1.830 ( -0.981 -3.208 -4.203) 5.378 1.931 ( 1.878 -5.897 -6.024) 8.637 1.946 ( -0.246 -1.117 -3.405) 3.592 2.131 ( -2.710 1.108 -1.238) 3.179 2.255 ( -2.313 -1.585 -3.890) 4.795 2.367 ( -10.975 -3.074 -6.196) 12.973 2.556 ( -3.831 -0.111 -3.485) 5.180 2.753 ( 2.548 3.181 4.055) 5.750 2.799 ( 1.576 -2.897 5.249) 6.199 2.967 ( 0.950 3.035 4.807) 5.764 3.005 ( -4.937 1.544 1.490) 5.383 3.223 ( 1.930 -1.389 -7.395) 7.768 3.504 ( 1.866 -3.529 2.957) 4.968 3.534 ( -0.226 -6.885 2.908) 7.477 3.764 ( -0.807 12.959 0.955) 13.019 3.927 ( 5.531 5.550 -3.591) 8.619 3.953 ( 7.471 -1.454 -1.977) 7.863 4.530 ( 3.490 4.475 -1.359) 5.836 4.594 ( 2.169 -5.040 6.129) 8.226 4.833 ( -0.110 -1.508 -5.941) 6.131 5.157 ( -0.976 -4.139 -1.746) 4.597 5.278 ( -1.585 -2.136 2.687) 3.781 5.375 ( -1.780 -1.296 0.183) 2.210 5.606 ( -2.434 7.796 1.138) 8.247 5.722 ( -5.332 10.628 2.284) 12.107 7.563 ( -4.061 2.651 1.775) 5.164 7.668 ( 4.708 -0.069 -2.741) 5.448 8.247 ( -1.039 1.168 -0.125) 1.568 8.340 ( -5.894 0.360 0.073) 5.906 8.481 ( -0.440 2.422 0.803) 2.590 8.568 ( 3.545 2.738 0.370) 4.495 8.707 ( 5.121 -0.784 2.709) 5.846 8.996 ( -5.347 -7.469 -3.989) 10.014======================= Grid point 97 (55/86) =======================q-point: ( 0.12 -0.12 -0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 166Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.391 ( -8.503 -7.961 0.000) 11.648 1.442 ( 2.589 -1.327 -0.000) 2.910 1.693 ( 0.637 -2.972 0.000) 3.039 1.800 ( 1.337 3.060 -0.000) 3.339 1.804 ( 0.428 1.773 -0.000) 1.824 2.003 ( 2.289 1.016 -0.000) 2.504 2.315 ( 0.997 0.511 -0.000) 1.120 2.383 ( 5.243 -0.168 -0.000) 5.246 2.436 ( 9.867 17.883 -0.000) 20.424 2.464 ( 2.476 4.465 -0.000) 5.105 2.674 ( -7.160 -2.217 0.000) 7.496 2.776 ( -2.634 0.796 0.000) 2.751 2.920 ( -2.205 3.474 -0.000) 4.115 2.984 ( -5.596 -2.587 0.000) 6.166 3.291 ( 3.622 2.939 -0.000) 4.664 3.297 ( 0.787 10.843 -0.000) 10.871 3.656 ( -7.560 -12.082 0.000) 14.252 3.673 ( -1.838 -9.290 0.000) 9.470 4.011 ( 2.283 -9.186 0.000) 9.466 4.244 ( 1.936 -5.516 0.000) 5.846 4.697 ( 1.600 -7.146 0.000) 7.323 4.746 ( 7.132 0.237 -0.000) 7.136 4.789 ( -4.225 -6.200 0.000) 7.502 5.112 ( -5.054 4.557 -0.000) 6.805 5.136 ( 7.176 4.451 -0.000) 8.444 5.398 ( 1.636 2.276 -0.000) 2.803 5.428 ( -4.528 4.692 -0.000) 6.520 5.478 ( -5.064 6.233 -0.000) 8.031 7.423 ( 3.758 -2.347 -0.000) 4.431 7.995 ( -9.224 4.997 0.000) 10.490 8.198 ( 2.349 2.383 -0.000) 3.346 8.240 ( -0.544 4.709 -0.000) 4.740 8.341 ( 2.755 -6.821 0.000) 7.356 8.549 ( 1.264 -1.653 0.000) 2.081 8.695 ( -1.549 -1.722 0.000) 2.316 9.067 ( 2.856 6.372 -0.000) 6.982======================= Grid point 100 (56/86) =======================q-point: ( 0.12 0.62 -0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.333 ( 0.966 -7.674 6.282) 9.964 1.471 ( 5.990 -10.127 6.925) 13.653 1.606 ( 6.691 -0.326 1.044) 6.779 1.719 ( -1.889 -3.769 -4.823) 6.406 1.862 ( -1.273 -0.556 -5.041) 5.229 2.032 ( -4.960 -3.771 -8.892) 10.857 2.083 ( 1.138 4.890 -0.671) 5.066 2.221 ( 6.433 4.740 3.317) 8.652 2.375 ( 3.938 3.546 -3.951) 6.610 2.538 ( -6.034 5.549 -2.744) 8.644 2.708 ( 1.807 -7.457 10.302) 12.846 2.849 ( 0.706 1.460 4.861) 5.124 2.997 ( -2.230 3.209 -2.585) 4.685 3.050 ( 0.449 -1.514 3.599) 3.931 3.178 ( 0.030 -2.063 -7.729) 8.000 3.332 ( -0.170 -2.738 -2.547) 3.743 3.505 ( 1.844 -2.202 7.818) 8.329 3.854 ( 0.979 -4.469 -6.496) 7.946 4.058 ( -1.541 5.244 0.459) 5.485 4.156 ( 4.112 0.287 1.053) 4.254 4.504 ( 1.037 -5.505 5.551) 7.887 4.655 ( 0.015 -2.269 -3.480) 4.155 4.827 ( 6.527 2.439 -1.582) 7.145 5.050 ( -2.259 -3.847 -5.131) 6.799 5.267 ( -2.044 1.561 2.517) 3.598 5.309 ( -0.448 0.629 1.263) 1.480 5.688 ( -5.640 7.280 3.132) 9.727 5.762 ( -9.769 8.666 0.986) 13.096 7.469 ( -4.905 0.347 -1.789) 5.233 7.912 ( 7.534 9.328 1.276) 12.058 8.254 ( -2.381 -1.483 0.726) 2.897 8.270 ( -1.019 2.873 0.312) 3.064 8.477 ( -7.455 -1.129 1.586) 7.705 8.564 ( -2.110 -7.871 1.024) 8.213 8.673 ( 2.165 0.139 0.442) 2.214 8.934 ( 5.265 1.558 -4.635) 7.186======================= Grid point 101 (57/86) =======================q-point: ( 0.12 -0.12 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.082 ( -13.153 -1.599 0.000) 13.250 1.205 ( -15.163 -4.648 0.000) 15.859 1.809 ( 4.079 2.615 -0.000) 4.845 1.826 ( 3.484 -2.754 -0.000) 4.441 2.007 ( 8.792 6.644 -0.000) 11.020 2.010 ( -12.192 8.723 0.000) 14.991 2.284 ( -13.313 -4.559 0.000) 14.072 2.339 ( 1.613 -2.485 0.000) 2.962 2.555 ( 1.553 -2.945 0.000) 3.329 2.620 ( 6.673 1.534 -0.000) 6.847 2.789 ( -5.508 -2.808 0.000) 6.183 2.789 ( 1.477 -0.090 -0.000) 1.480 2.970 ( -12.097 -12.169 0.000) 17.159 2.970 ( -2.120 5.349 -0.000) 5.754 3.049 ( 10.764 16.670 -0.000) 19.843 3.419 ( -5.034 0.263 0.000) 5.041 3.577 ( 4.599 0.259 -0.000) 4.606 3.593 ( 7.855 -0.891 -0.000) 7.905 3.861 ( 0.782 -6.607 0.000) 6.653 4.183 ( 2.855 -5.045 0.000) 5.797 4.503 ( -6.446 -5.686 0.000) 8.595 4.640 ( 1.931 -7.258 0.000) 7.510 4.911 ( 7.854 1.381 -0.000) 7.975 5.169 ( -3.551 9.212 -0.000) 9.873 5.314 ( 0.956 2.857 -0.000) 3.012 5.403 ( 0.215 0.564 -0.000) 0.603 5.446 ( -0.143 1.224 -0.000) 1.232 5.540 ( 1.452 2.331 -0.000) 2.746 7.510 ( 6.956 0.586 -0.000) 6.980 7.780 ( -7.066 -4.536 0.000) 8.397 8.264 ( 0.715 0.050 -0.000) 0.717 8.328 ( -0.634 4.781 -0.000) 4.823 8.440 ( 3.330 6.093 -0.000) 6.944 8.550 ( 1.786 -1.871 0.000) 2.586 8.587 ( -2.675 -4.935 0.000) 5.613 9.205 ( 1.587 3.219 -0.000) 3.589======================= Grid point 103 (58/86) =======================q-point: ( 0.12 0.38 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.864 ( 6.836 -8.112 15.258) 18.583 0.940 ( 11.122 -8.817 13.081) 19.302 1.534 ( 2.908 -3.977 2.911) 5.722 1.665 ( 6.710 -3.503 -4.617) 8.866 1.794 ( 11.839 -13.414 10.687) 20.840 2.005 ( -1.488 2.323 5.017) 5.725 2.101 ( 2.937 0.624 6.332) 7.008 2.266 ( -6.547 4.794 -8.073) 11.446 2.343 ( 5.254 -9.089 1.412) 10.593 2.510 ( -5.292 0.404 -12.469) 13.551 2.714 ( 5.097 0.236 -1.104) 5.221 2.870 ( -1.890 3.086 -6.163) 7.147 2.887 ( -0.840 0.867 -1.358) 1.817 3.161 ( 0.513 -2.667 -3.647) 4.547 3.279 ( -0.177 6.762 -6.564) 9.425 3.360 ( -4.919 -3.656 -5.680) 8.356 3.473 ( -0.833 2.364 2.873) 3.813 3.935 ( 0.944 0.586 -4.937) 5.060 4.075 ( 0.153 3.496 7.077) 7.895 4.124 ( -2.583 -0.731 3.776) 4.633 4.274 ( 1.925 -3.329 7.266) 8.221 4.700 ( -2.843 -2.232 -1.290) 3.838 4.815 ( 6.006 0.749 -5.532) 8.199 5.092 ( 1.764 -3.520 -7.883) 8.812 5.272 ( 0.547 3.491 2.877) 4.557 5.300 ( -2.100 -1.455 1.953) 3.215 5.799 ( -3.396 3.673 7.070) 8.661 6.105 ( -11.136 11.058 4.616) 16.358 7.659 ( -9.249 4.714 2.429) 10.662 7.966 ( 6.744 14.340 2.219) 16.001 8.232 ( -7.833 -9.750 1.872) 12.646 8.319 ( -0.879 1.193 1.526) 2.127 8.441 ( -0.760 -3.025 -0.334) 3.137 8.557 ( -0.754 1.408 0.982) 1.875 8.614 ( 1.748 -0.810 0.593) 2.016 8.880 ( 10.462 -7.364 -11.015) 16.883======================= Grid point 104 (59/86) =======================q-point: ( 0.12 0.62 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.366 ( 7.782 0.655 -2.825) 8.305 1.485 ( 8.483 -4.051 8.238) 12.499 1.559 ( -7.034 0.711 -1.416) 7.210 1.789 ( -5.107 2.078 -3.383) 6.469 1.857 ( 11.210 0.818 -1.795) 11.382 1.931 ( 2.137 -1.607 -11.501) 11.808 2.349 ( 3.808 6.218 3.710) 8.181 2.405 ( -0.091 -1.258 3.859) 4.060 2.504 ( -1.384 3.789 -1.630) 4.351 2.538 ( 8.186 5.476 -1.308) 9.935 2.699 ( 1.281 0.616 2.796) 3.137 2.749 ( -1.361 -1.924 6.951) 7.340 2.922 ( -3.965 -2.294 1.615) 4.857 3.019 ( -0.920 1.604 1.112) 2.158 3.283 ( 9.500 -6.808 -4.160) 12.406 3.360 ( 2.787 4.584 -3.733) 6.536 3.507 ( -2.132 1.176 6.134) 6.600 3.737 ( -7.321 -1.854 -6.707) 10.100 3.915 ( -7.862 -3.840 1.571) 8.890 4.088 ( -0.647 -8.656 -0.265) 8.684 4.477 ( 2.518 -2.682 3.762) 5.262 4.617 ( 2.000 -1.719 1.053) 2.840 4.896 ( -3.910 -3.350 -6.347) 8.173 5.080 ( 7.356 4.675 -1.259) 8.807 5.254 ( -0.891 2.814 0.926) 3.094 5.378 ( 2.234 1.231 0.839) 2.686 5.623 ( -8.396 2.002 1.386) 8.742 5.721 ( -9.260 5.230 1.791) 10.785 7.425 ( -2.063 2.479 -1.922) 3.755 8.011 ( -5.308 -12.971 3.670) 14.488 8.254 ( 2.728 4.947 0.315) 5.659 8.267 ( 0.278 6.647 0.926) 6.717 8.369 ( -0.358 3.760 -1.608) 4.105 8.536 ( -1.141 1.259 0.824) 1.888 8.640 ( 0.122 -5.078 -1.183) 5.216 9.086 ( 5.019 1.900 -1.462) 5.563======================= Grid point 105 (60/86) =======================q-point: ( 0.19 -0.19 -0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.166 ( -17.364 0.812 0.000) 17.383 1.176 ( -14.899 9.856 0.000) 17.864 1.784 ( 2.922 -0.538 -0.000) 2.971 1.885 ( 6.635 4.697 -0.000) 8.129 2.095 ( 4.097 1.267 -0.000) 4.288 2.119 ( -14.915 -2.165 0.000) 15.072 2.283 ( -13.238 4.265 0.000) 13.908 2.303 ( -0.847 -0.564 0.000) 1.018 2.467 ( 4.456 -4.625 0.000) 6.422 2.561 ( 7.677 -5.525 -0.000) 9.459 2.702 ( -21.709 -4.445 0.000) 22.159 2.796 ( -2.386 2.672 -0.000) 3.582 2.818 ( 9.931 -3.132 -0.000) 10.413 3.032 ( -0.323 -0.473 0.000) 0.573 3.271 ( 9.483 2.550 -0.000) 9.820 3.404 ( 5.884 -12.339 0.000) 13.670 3.450 ( -5.778 2.613 0.000) 6.341 3.646 ( 6.212 8.203 -0.000) 10.290 3.929 ( 0.093 8.879 -0.000) 8.879 4.076 ( 4.713 -5.873 0.000) 7.530 4.382 ( -3.655 -4.991 0.000) 6.186 4.592 ( -1.614 1.486 -0.000) 2.194 4.945 ( 7.896 2.091 -0.000) 8.168 5.317 ( -0.650 4.672 -0.000) 4.717 5.333 ( -3.828 -1.376 0.000) 4.068 5.396 ( 4.682 -0.773 -0.000) 4.746 5.447 ( -1.296 -0.683 0.000) 1.465 5.566 ( 0.756 0.138 -0.000) 0.768 7.574 ( 6.411 6.067 -0.000) 8.826 7.685 ( -3.292 -4.361 0.000) 5.464 8.260 ( 0.814 -0.284 -0.000) 0.862 8.386 ( -2.601 -1.477 0.000) 2.991 8.456 ( -0.657 -5.560 0.000) 5.599 8.509 ( 1.256 -1.528 0.000) 1.978 8.575 ( 0.120 6.008 -0.000) 6.009 9.241 ( 1.930 0.255 -0.000) 1.946======================= Grid point 107 (61/86) =======================q-point: ( 0.19 0.31 -0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.794 ( 9.159 1.577 16.763) 19.167 0.830 ( 11.730 -1.902 15.341) 19.406 1.503 ( 12.525 0.939 19.475) 23.174 1.603 ( 3.592 -3.279 -6.373) 8.017 1.665 ( 10.378 2.262 1.575) 10.738 2.039 ( -2.043 0.226 6.259) 6.588 2.109 ( 4.447 -3.963 6.000) 8.455 2.197 ( 9.718 3.229 2.640) 10.575 2.360 ( -8.849 0.718 -6.567) 11.043 2.564 ( -2.271 4.355 -13.568) 14.429 2.660 ( 2.739 -4.347 -4.419) 6.777 2.865 ( 0.125 -0.355 -3.139) 3.162 2.930 ( -1.571 -0.587 -3.913) 4.257 3.142 ( -4.682 1.234 -5.002) 6.961 3.270 ( -2.748 -1.234 -9.573) 10.035 3.412 ( 6.584 2.291 -9.262) 11.592 3.492 ( -3.882 -1.064 4.618) 6.126 3.930 ( -1.978 -0.384 -5.398) 5.762 4.089 ( -4.532 -1.712 8.235) 9.554 4.133 ( -1.559 1.566 5.923) 6.322 4.247 ( 3.555 0.432 7.678) 8.472 4.665 ( -4.152 1.358 0.074) 4.369 4.828 ( 9.118 -1.999 -4.196) 10.234 5.057 ( 3.053 0.654 -8.692) 9.236 5.276 ( -2.847 -0.864 2.600) 3.951 5.316 ( 0.968 0.740 1.877) 2.238 5.834 ( -3.792 -0.080 7.743) 8.622 6.228 ( -14.082 0.039 1.733) 14.188 7.783 ( -14.435 5.908 4.703) 16.291 7.948 ( -9.035 -13.861 2.361) 16.713 8.265 ( 6.019 10.396 1.945) 12.169 8.327 ( -1.464 -0.174 1.455) 2.072 8.432 ( -0.317 0.632 -0.368) 0.797 8.560 ( 0.937 -1.278 -1.394) 2.110 8.589 ( 0.498 -0.165 0.750) 0.915 8.766 ( 17.813 -1.537 -9.693) 20.337======================= Grid point 108 (62/86) =======================q-point: ( 0.19 0.56 -0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.379 ( 8.276 1.247 3.786) 9.186 1.486 ( 9.315 3.708 7.072) 12.269 1.611 ( -3.790 3.699 2.871) 6.024 1.830 ( -3.020 1.032 -6.339) 7.096 1.881 ( 11.212 2.356 -3.287) 11.919 1.927 ( -1.803 1.376 -8.674) 8.966 2.265 ( 3.780 -9.033 3.233) 10.311 2.387 ( 2.083 -7.568 2.170) 8.144 2.487 ( 2.178 -1.411 -3.001) 3.968 2.629 ( -1.855 -2.832 -3.928) 5.186 2.660 ( 3.422 6.305 1.737) 7.381 2.833 ( 2.264 -5.934 4.812) 7.968 2.898 ( 2.961 7.809 5.978) 10.271 3.064 ( -0.720 1.651 2.433) 3.027 3.157 ( 6.608 -1.532 -6.638) 9.491 3.462 ( 1.435 3.357 -0.747) 3.727 3.512 ( -4.095 0.764 1.094) 4.307 3.794 ( -8.870 6.116 2.889) 11.155 3.874 ( -6.404 -1.494 -4.224) 7.816 3.904 ( -0.913 -7.651 -1.751) 7.902 4.469 ( -0.435 1.786 2.217) 2.880 4.591 ( 1.885 -0.994 4.020) 4.550 4.847 ( -1.372 -1.544 -7.121) 7.414 5.148 ( 6.428 2.061 -1.625) 6.943 5.290 ( 1.303 0.590 2.017) 2.473 5.390 ( 1.372 0.029 0.279) 1.401 5.636 ( -8.400 -0.578 1.309) 8.521 5.775 ( -10.754 0.073 2.340) 11.005 7.505 ( -3.046 5.523 -1.108) 6.404 7.768 ( -2.176 -10.953 1.361) 11.249 8.260 ( -1.332 -0.312 0.023) 1.368 8.423 ( 0.736 0.317 0.691) 1.058 8.454 ( 0.977 6.842 0.912) 6.972 8.522 ( -0.934 -3.753 -1.432) 4.124 8.598 ( -1.507 4.284 1.002) 4.650 9.079 ( 6.818 -2.587 -2.209) 7.619======================= Grid point 119 (63/86) =======================q-point: ( 0.19 -0.69 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.473 ( 0.142 2.560 1.213) 2.836 1.621 ( -0.884 -1.716 -1.012) 2.180 1.674 ( 0.790 -0.639 3.531) 3.674 1.750 ( 2.188 -5.013 0.097) 5.471 1.904 ( -0.948 2.137 3.563) 4.262 2.004 ( -1.737 -2.022 -2.634) 3.747 2.125 ( 0.784 -2.722 0.164) 2.837 2.251 ( 0.025 -7.068 -3.307) 7.803 2.368 ( -1.565 5.459 0.886) 5.748 2.531 ( 2.051 -1.352 0.808) 2.586 2.724 ( -1.448 2.166 -0.383) 2.633 2.770 ( 0.369 4.255 1.500) 4.527 2.830 ( 1.737 4.922 -6.470) 8.313 2.922 ( -0.191 0.246 4.425) 4.436 3.071 ( -2.944 -7.362 -3.638) 8.724 3.204 ( 1.701 -12.608 2.241) 12.918 3.793 ( -1.670 7.594 -0.107) 7.776 3.911 ( 2.199 2.372 0.195) 3.240 4.160 ( -0.575 9.458 1.515) 9.596 4.336 ( 0.261 3.045 -1.423) 3.371 4.677 ( -1.426 4.572 -2.291) 5.309 4.816 ( 0.528 1.377 2.734) 3.106 4.930 ( 2.301 1.068 -3.566) 4.376 5.084 ( -1.765 3.037 4.608) 5.794 5.186 ( -2.376 -1.724 2.765) 4.033 5.256 ( 5.372 -4.927 -2.868) 7.834 5.323 ( -4.941 -5.425 -0.773) 7.378 5.365 ( 2.142 -6.135 -0.084) 6.499 7.527 ( -0.570 4.424 1.431) 4.684 7.773 ( 1.248 -7.139 -2.320) 7.610 8.163 ( -0.664 -1.382 -0.052) 1.534 8.175 ( 0.360 -1.935 0.019) 1.968 8.539 ( 2.215 8.427 0.055) 8.713 8.601 ( -4.056 3.255 0.711) 5.249 8.729 ( 0.795 -1.875 1.370) 2.454 8.883 ( 0.679 -7.798 -1.464) 7.963======================= Grid point 122 (64/86) =======================q-point: ( 0.19 -0.19 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.507 ( 3.953 9.601 -0.000) 10.383 1.601 ( 4.569 8.931 -0.000) 10.032 1.780 ( 6.447 -1.653 -0.000) 6.656 1.801 ( 3.873 -4.707 0.000) 6.095 1.988 ( 0.519 -8.714 0.000) 8.730 2.082 ( -2.167 -8.459 0.000) 8.732 2.180 ( -12.864 -3.538 0.000) 13.342 2.262 ( -4.854 -4.837 0.000) 6.852 2.379 ( -4.131 -0.968 0.000) 4.243 2.562 ( -3.051 -4.961 0.000) 5.824 2.642 ( 3.011 10.250 -0.000) 10.683 2.879 ( -7.626 -3.542 0.000) 8.408 2.952 ( 1.262 6.449 -0.000) 6.571 3.069 ( -6.059 -3.432 0.000) 6.964 3.083 ( -4.535 1.786 0.000) 4.874 3.299 ( 6.464 22.353 -0.000) 23.268 3.664 ( 3.458 -9.698 0.000) 10.296 3.743 ( 7.261 9.355 -0.000) 11.842 3.854 ( 1.317 -9.129 0.000) 9.223 4.032 ( 8.089 -6.243 -0.000) 10.218 4.421 ( 0.969 4.809 -0.000) 4.906 4.710 ( 5.031 2.246 -0.000) 5.509 4.832 ( 1.691 -7.652 0.000) 7.837 5.250 ( -3.394 -5.326 0.000) 6.315 5.335 ( -1.037 -1.389 0.000) 1.733 5.380 ( -1.226 1.748 -0.000) 2.135 5.479 ( -2.629 5.385 -0.000) 5.993 5.562 ( -4.533 5.573 -0.000) 7.184 7.608 ( -4.772 -1.503 0.000) 5.003 7.625 ( 7.297 -2.169 -0.000) 7.613 8.240 ( -0.900 -0.411 0.000) 0.989 8.307 ( -7.590 2.927 0.000) 8.135 8.458 ( 0.579 0.827 -0.000) 1.009 8.511 ( 1.195 2.832 -0.000) 3.074 8.706 ( 5.039 1.813 -0.000) 5.355 9.117 ( -5.036 -6.421 0.000) 8.161======================= Grid point 127 (65/86) =======================q-point: (-0.81 -0.19 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.560 ( -10.646 -5.684 0.000) 12.068 1.625 ( 5.697 -1.959 -0.000) 6.025 1.722 ( 1.235 -7.155 0.000) 7.261 1.809 ( -1.946 -7.925 0.000) 8.160 1.894 ( 1.670 -8.464 0.000) 8.628 1.928 ( 1.393 6.478 -0.000) 6.626 2.053 ( -5.557 -5.878 0.000) 8.089 2.170 ( 5.946 7.617 -0.000) 9.663 2.261 ( 1.659 -0.623 -0.000) 1.772 2.447 ( -4.149 -0.663 0.000) 4.202 2.805 ( -3.037 5.615 -0.000) 6.384 2.862 ( 1.294 6.607 -0.000) 6.733 2.910 ( -4.128 -2.961 0.000) 5.080 3.083 ( -1.963 6.842 -0.000) 7.118 3.097 ( 1.747 3.289 -0.000) 3.724 3.364 ( -9.334 -6.919 0.000) 11.619 3.748 ( 7.180 -7.150 0.000) 10.133 3.874 ( 7.572 8.864 -0.000) 11.658 3.922 ( 4.078 -7.078 0.000) 8.169 4.118 ( 7.266 2.795 -0.000) 7.785 4.568 ( 3.215 3.583 -0.000) 4.814 4.718 ( 1.567 -7.162 0.000) 7.331 4.817 ( 5.128 -1.355 -0.000) 5.304 5.079 ( -4.069 -4.405 0.000) 5.997 5.290 ( -0.616 0.865 -0.000) 1.062 5.312 ( -4.371 -1.994 0.000) 4.804 5.549 ( -4.301 8.167 -0.000) 9.230 5.599 ( -8.478 9.328 -0.000) 12.605 7.478 ( -3.399 -2.856 0.000) 4.440 7.780 ( 6.231 5.006 -0.000) 7.993 8.220 ( -1.585 1.568 -0.000) 2.230 8.254 ( -2.936 1.795 0.000) 3.441 8.468 ( -1.724 0.958 0.000) 1.972 8.640 ( 3.390 3.634 -0.000) 4.969 8.809 ( -7.654 -11.407 0.000) 13.737 8.834 ( 3.527 3.380 -0.000) 4.885======================= Grid point 132 (66/86) =======================q-point: ( 0.19 0.81 -0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.351 ( 2.746 -2.775 0.000) 3.904 1.559 ( -8.438 -5.490 0.000) 10.067 1.697 ( 2.573 -0.604 -0.000) 2.643 1.758 ( 5.561 -0.318 -0.000) 5.570 1.786 ( -0.767 -4.302 0.000) 4.370 1.887 ( 5.879 -3.532 -0.000) 6.858 2.236 ( 8.416 13.131 -0.000) 15.597 2.361 ( -2.219 0.570 0.000) 2.291 2.364 ( 0.921 5.513 -0.000) 5.590 2.405 ( 0.949 6.474 -0.000) 6.543 2.773 ( -3.483 -3.111 0.000) 4.670 2.846 ( -4.297 2.494 0.000) 4.968 2.962 ( -1.970 3.517 -0.000) 4.031 3.049 ( -0.474 -6.392 0.000) 6.409 3.205 ( 4.091 3.791 -0.000) 5.577 3.286 ( -0.152 8.189 -0.000) 8.190 3.660 ( 2.970 -9.289 0.000) 9.752 3.758 ( -1.712 -11.262 0.000) 11.391 4.022 ( -2.994 -2.044 0.000) 3.625 4.211 ( 1.610 -3.862 0.000) 4.184 4.625 ( 3.136 -7.265 0.000) 7.913 4.629 ( 4.502 -0.504 -0.000) 4.530 4.912 ( -5.965 -3.914 0.000) 7.134 4.980 ( 8.521 4.084 -0.000) 9.449 5.205 ( -4.595 2.012 0.000) 5.016 5.355 ( 2.205 2.437 -0.000) 3.287 5.565 ( -9.130 5.367 0.000) 10.590 5.601 ( -6.748 7.594 -0.000) 10.159 7.393 ( -0.762 -1.179 0.000) 1.404 8.051 ( 4.410 11.026 -0.000) 11.875 8.242 ( -3.673 1.668 0.000) 4.034 8.255 ( -0.946 4.493 -0.000) 4.591 8.313 ( -4.383 -12.025 0.000) 12.799 8.547 ( -0.724 -2.551 0.000) 2.652 8.700 ( 0.669 -1.769 0.000) 1.891 9.002 ( 4.250 5.380 -0.000) 6.856======================= Grid point 136 (67/86) =======================q-point: ( 0.19 0.56 -0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.281 ( 4.077 -8.374 11.435) 14.748 1.356 ( 5.852 -11.709 10.258) 16.630 1.577 ( -2.230 -6.065 -1.639) 6.666 1.672 ( 3.482 -8.895 -6.056) 11.310 1.908 ( -2.641 5.149 -5.461) 7.957 2.049 ( 0.096 4.880 3.865) 6.226 2.142 ( -0.898 0.140 3.268) 3.392 2.250 ( -7.573 -2.568 -12.968) 15.235 2.303 ( -0.865 -0.542 -1.162) 1.547 2.591 ( 0.542 -1.853 2.402) 3.082 2.663 ( 3.121 -2.036 5.753) 6.854 2.782 ( 5.032 -3.130 0.565) 5.953 2.964 ( 2.879 -3.843 2.960) 5.641 3.064 ( -0.625 4.797 -2.652) 5.517 3.161 ( 3.776 -3.689 -4.980) 7.257 3.364 ( -4.342 -9.547 -6.187) 12.177 3.507 ( -0.595 2.841 5.970) 6.638 3.838 ( 0.845 -2.190 -6.477) 6.889 4.053 ( 0.984 10.221 1.721) 10.411 4.086 ( 2.187 6.963 2.137) 7.605 4.491 ( 1.335 -4.873 7.381) 8.945 4.623 ( 3.476 4.981 -1.166) 6.185 4.779 ( -2.258 -4.188 -5.607) 7.354 5.063 ( 0.886 -5.122 -4.815) 7.085 5.277 ( -0.397 1.579 3.657) 4.003 5.349 ( -1.882 -1.212 0.461) 2.285 5.777 ( -3.476 9.134 3.877) 10.514 5.932 ( -6.743 10.486 1.147) 12.520 7.607 ( -9.497 2.532 0.018) 9.829 7.758 ( 8.016 9.083 0.594) 12.129 8.287 ( -0.754 2.791 0.284) 2.905 8.332 ( -5.392 -1.062 0.302) 5.504 8.525 ( 0.703 1.458 0.513) 1.698 8.604 ( 5.145 -0.477 1.974) 5.531 8.644 ( -1.379 -4.777 3.202) 5.914 8.849 ( 0.776 -6.917 -7.816) 10.466======================= Grid point 137 (68/86) =======================q-point: ( 0.19 -0.19 -0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.318 ( -11.310 1.230 0.000) 11.377 1.428 ( -4.104 -0.044 0.000) 4.104 1.670 ( 3.996 0.827 -0.000) 4.081 1.760 ( 3.228 -3.627 0.000) 4.855 1.872 ( 7.842 4.044 -0.000) 8.823 2.090 ( 6.770 4.681 -0.000) 8.231 2.329 ( -2.632 1.244 0.000) 2.911 2.411 ( -4.734 3.883 -0.000) 6.123 2.509 ( 4.735 -0.990 -0.000) 4.838 2.615 ( -5.293 -2.762 0.000) 5.970 2.721 ( 5.646 -1.743 -0.000) 5.909 2.834 ( 5.939 14.547 -0.000) 15.713 2.937 ( -6.427 -1.407 0.000) 6.580 2.993 ( -0.778 3.367 -0.000) 3.456 3.287 ( -10.974 -5.033 0.000) 12.073 3.430 ( 8.312 -3.809 -0.000) 9.143 3.478 ( 1.152 -2.682 0.000) 2.919 3.544 ( -6.049 1.055 0.000) 6.141 3.851 ( -0.465 -4.938 0.000) 4.960 4.116 ( 3.298 -7.631 0.000) 8.313 4.533 ( 1.564 -7.442 0.000) 7.605 4.698 ( -6.412 -3.816 0.000) 7.461 4.766 ( 6.999 1.571 -0.000) 7.174 5.222 ( 7.002 4.096 -0.000) 8.112 5.227 ( -2.418 6.159 -0.000) 6.616 5.416 ( 0.714 -0.276 -0.000) 0.765 5.493 ( -4.875 1.928 0.000) 5.242 5.579 ( -6.045 3.807 0.000) 7.144 7.414 ( 2.735 1.606 -0.000) 3.172 7.922 ( -7.232 -9.311 0.000) 11.790 8.250 ( 0.503 0.312 -0.000) 0.592 8.340 ( -0.633 5.133 -0.000) 5.172 8.366 ( 4.359 8.688 -0.000) 9.720 8.530 ( 0.116 -0.307 0.000) 0.328 8.620 ( -0.856 -5.943 0.000) 6.004 9.162 ( 3.116 3.119 -0.000) 4.409======================= Grid point 140 (69/86) =======================q-point: ( 0.19 0.56 -0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.230 ( 6.029 -2.406 3.685) 7.465 1.303 ( 8.504 -6.316 11.322) 15.505 1.590 ( 6.493 -1.075 0.294) 6.588 1.664 ( 5.616 -1.147 -6.190) 8.436 1.912 ( -8.094 2.390 -7.225) 11.110 1.981 ( -5.982 1.490 -6.970) 9.305 2.228 ( 5.905 8.469 2.617) 10.651 2.324 ( 9.034 5.431 2.813) 10.910 2.375 ( 7.227 -5.818 6.929) 11.579 2.510 ( 1.928 -5.535 3.504) 6.829 2.706 ( -3.787 5.178 -0.251) 6.420 2.807 ( -2.035 -4.746 1.837) 5.481 2.910 ( 6.884 -5.861 1.252) 9.127 3.062 ( -4.597 -0.996 -7.437) 8.800 3.148 ( 3.643 -4.262 -2.118) 5.993 3.288 ( 4.712 4.165 -6.400) 8.973 3.541 ( -1.354 2.227 6.702) 7.191 3.803 ( -0.917 -0.657 -8.550) 8.624 4.100 ( -8.539 -1.213 3.592) 9.343 4.125 ( -3.141 -2.510 1.531) 4.303 4.432 ( 1.825 -1.461 6.648) 7.047 4.600 ( -0.987 -2.234 -2.103) 3.223 4.898 ( 7.070 2.697 -2.318) 7.914 4.981 ( -0.081 -2.174 -6.133) 6.508 5.285 ( -2.153 0.493 1.782) 2.838 5.339 ( 1.591 1.832 1.496) 2.851 5.796 ( -8.360 3.349 4.671) 10.146 5.917 ( -10.831 6.802 0.179) 12.791 7.509 ( -6.661 3.789 -0.924) 7.719 8.100 ( -2.073 -4.094 3.215) 5.603 8.156 ( 2.842 4.493 0.019) 5.316 8.320 ( -2.714 0.286 1.974) 3.368 8.389 ( -1.973 -0.063 -1.592) 2.536 8.562 ( -1.250 2.312 1.235) 2.904 8.636 ( 0.338 -3.757 -0.559) 3.814 8.947 ( 9.451 -0.574 -4.061) 10.303======================= Grid point 141 (70/86) =======================q-point: ( 0.25 -0.25 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 166Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.433 ( -11.785 9.479 -0.000) 15.124 1.446 ( -8.638 2.103 0.000) 8.890 1.720 ( 5.442 3.903 -0.000) 6.697 1.721 ( 3.172 0.123 -0.000) 3.175 1.945 ( 11.371 3.273 -0.000) 11.832 2.119 ( 11.253 -1.124 -0.000) 11.309 2.340 ( -2.174 -1.561 0.000) 2.676 2.446 ( 3.395 -3.692 0.000) 5.015 2.460 ( -3.182 -12.706 0.000) 13.098 2.541 ( -9.626 6.482 0.000) 11.605 2.630 ( 7.653 -3.915 -0.000) 8.596 2.922 ( -7.169 -0.342 0.000) 7.177 3.015 ( 1.471 -2.311 0.000) 2.739 3.067 ( -0.901 5.584 -0.000) 5.656 3.230 ( -16.519 1.783 0.000) 16.615 3.239 ( 9.000 -11.309 0.000) 14.453 3.523 ( 5.509 6.191 -0.000) 8.287 3.618 ( -10.025 4.914 0.000) 11.165 3.881 ( 4.198 6.528 -0.000) 7.761 3.955 ( 6.916 -8.268 0.000) 10.779 4.437 ( -2.416 -2.642 0.000) 3.580 4.656 ( -4.445 0.094 0.000) 4.446 4.799 ( 7.082 1.744 -0.000) 7.294 5.277 ( 6.878 0.986 -0.000) 6.948 5.320 ( 0.218 2.909 -0.000) 2.918 5.398 ( -1.103 -1.071 0.000) 1.537 5.507 ( -5.016 -0.353 0.000) 5.028 5.613 ( -6.616 -0.443 0.000) 6.631 7.488 ( 2.213 5.888 -0.000) 6.290 7.739 ( -2.231 -8.519 0.000) 8.807 8.249 ( 0.155 -0.184 0.000) 0.241 8.423 ( -1.039 3.130 -0.000) 3.299 8.473 ( -1.256 -8.679 0.000) 8.770 8.492 ( 0.691 1.762 -0.000) 1.892 8.580 ( -0.787 6.920 -0.000) 6.965 9.180 ( 4.494 -1.267 -0.000) 4.669======================= Grid point 143 (71/86) =======================q-point: ( 0.25 0.25 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 86Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.702 ( 0.000 0.000 19.280) 19.280 0.702 ( 0.000 0.000 19.280) 19.280 1.350 ( 0.000 0.000 36.025) 36.025 1.571 ( -0.000 -0.000 -6.569) 6.569 1.571 ( -0.000 -0.000 -6.569) 6.569 2.063 ( 0.000 0.000 7.266) 7.266 2.063 ( 0.000 0.000 5.992) 5.992 2.063 ( 0.000 0.000 5.992) 5.992 2.515 ( -0.000 -0.000 -0.675) 0.675 2.586 ( -0.000 -0.000 -13.509) 13.509 2.586 ( -0.000 -0.000 -13.509) 13.509 2.859 ( -0.000 -0.000 -1.064) 1.064 2.946 ( -0.000 -0.000 -5.228) 5.228 3.206 ( -0.000 -0.000 -8.249) 8.249 3.308 ( -0.000 -0.000 -10.394) 10.394 3.308 ( -0.000 -0.000 -10.394) 10.394 3.555 ( 0.000 0.000 1.623) 1.623 3.950 ( -0.000 -0.000 -8.895) 8.895 4.145 ( 0.000 0.000 8.968) 8.968 4.145 ( 0.000 0.000 8.968) 8.968 4.199 ( 0.000 0.000 9.540) 9.540 4.715 ( 0.000 0.000 1.420) 1.420 4.715 ( 0.000 0.000 1.420) 1.420 5.020 ( -0.000 -0.000 -10.422) 10.422 5.306 ( 0.000 0.000 1.920) 1.920 5.306 ( 0.000 0.000 1.920) 1.920 5.871 ( 0.000 0.000 8.461) 8.461 6.386 ( -0.000 -0.000 -4.693) 4.693 8.084 ( 0.000 0.000 2.975) 2.975 8.145 ( 0.000 0.000 0.384) 0.384 8.145 ( 0.000 0.000 0.384) 0.384 8.340 ( -0.000 -0.000 -3.081) 3.081 8.342 ( 0.000 0.000 1.793) 1.793 8.449 ( -0.000 -0.000 -0.252) 0.252 8.584 ( 0.000 0.000 0.140) 0.140 8.584 ( 0.000 0.000 0.140) 0.140======================= Grid point 144 (72/86) =======================q-point: ( 0.25 0.50 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.224 ( 7.618 1.072 6.683) 10.190 1.264 ( 11.279 2.738 12.317) 16.924 1.585 ( 5.932 0.622 -0.459) 5.982 1.655 ( 9.663 -0.348 -6.953) 11.910 1.924 ( -8.204 0.491 -6.235) 10.316 2.063 ( -6.410 2.197 -0.181) 6.779 2.190 ( 3.491 -5.664 3.593) 7.562 2.320 ( 3.056 -7.516 1.664) 8.282 2.389 ( 9.284 2.928 1.508) 9.851 2.515 ( 8.965 8.161 4.242) 12.844 2.658 ( 0.971 -6.974 -1.517) 7.203 2.763 ( 1.416 -3.757 -2.377) 4.666 2.880 ( -1.009 5.824 1.251) 6.042 3.065 ( 1.556 0.233 -0.756) 1.745 3.097 ( 0.300 1.097 -6.785) 6.880 3.393 ( 6.867 3.601 -7.619) 10.871 3.533 ( -1.656 -2.581 5.273) 6.100 3.814 ( 1.188 1.409 -6.274) 6.539 4.056 ( -9.955 -1.769 3.529) 10.709 4.084 ( -10.740 -1.508 1.749) 10.986 4.445 ( 2.656 2.390 7.121) 7.967 4.583 ( -1.631 0.449 -0.564) 1.783 4.856 ( 1.591 -4.530 -5.528) 7.322 5.019 ( 6.316 3.378 -4.673) 8.552 5.287 ( -0.982 -0.356 3.038) 3.212 5.363 ( 1.288 0.387 0.676) 1.505 5.819 ( -9.572 -0.704 4.373) 10.547 5.995 ( -11.461 0.560 0.656) 11.494 7.612 ( -8.135 6.659 0.001) 10.513 7.840 ( -5.590 -14.029 1.752) 15.203 8.300 ( -2.663 -0.540 0.435) 2.752 8.391 ( 2.971 7.338 1.937) 8.150 8.430 ( 0.987 4.466 -0.296) 4.583 8.540 ( -0.637 -2.881 -1.098) 3.148 8.619 ( -0.296 2.249 1.344) 2.636 8.904 ( 11.318 -3.679 -4.625) 12.768======================= Grid point 159 (73/86) =======================q-point: (-0.75 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.549 ( -2.070 -4.140 0.000) 4.629 1.549 ( 2.070 4.140 0.000) 4.629 1.678 ( -0.743 -1.486 0.000) 1.661 1.678 ( 0.743 1.486 0.000) 1.661 1.952 ( -1.101 -2.203 0.000) 2.463 1.952 ( 1.101 2.203 0.000) 2.463 2.144 ( -1.688 -3.375 0.000) 3.774 2.144 ( 1.688 3.375 0.000) 3.774 2.469 ( -1.962 -3.924 0.000) 4.387 2.469 ( 1.962 3.924 0.000) 4.387 2.801 ( -1.097 -2.194 0.000) 2.453 2.801 ( 1.097 2.194 0.000) 2.453 2.935 ( -2.001 -4.001 -0.000) 4.473 2.935 ( 2.001 4.001 -0.000) 4.473 2.988 ( -3.437 -6.873 0.000) 7.685 2.988 ( 3.437 6.873 0.000) 7.685 3.902 ( -1.455 -2.909 0.000) 3.253 3.902 ( 1.455 2.909 -0.000) 3.253 4.312 ( -2.405 -4.811 0.000) 5.379 4.312 ( 2.405 4.811 0.000) 5.379 4.763 ( -1.907 -3.814 0.000) 4.264 4.763 ( 1.907 3.814 0.000) 4.264 5.035 ( -3.076 -6.152 0.000) 6.878 5.035 ( 3.076 6.152 0.000) 6.878 5.233 ( -1.150 -2.301 0.000) 2.572 5.233 ( 1.150 2.301 0.000) 2.572 5.246 ( -1.341 -2.682 0.000) 2.998 5.246 ( 1.341 2.682 -0.000) 2.998 7.636 ( -2.955 -5.911 0.000) 6.608 7.636 ( 2.955 5.911 0.000) 6.608 8.151 ( -0.175 -0.350 0.000) 0.392 8.151 ( 0.175 0.350 0.000) 0.392 8.660 ( -0.994 -1.988 0.000) 2.222 8.660 ( 0.994 1.988 0.000) 2.222 8.728 ( -3.224 -6.447 0.000) 7.208 8.728 ( 3.224 6.447 -0.000) 7.208======================= Grid point 164 (74/86) =======================q-point: (-0.75 -0.25 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.503 ( 6.260 -5.757 0.000) 8.505 1.687 ( 2.329 -5.796 0.000) 6.247 1.727 ( -1.591 -0.381 0.000) 1.636 1.771 ( 4.045 -11.792 0.000) 12.467 1.865 ( 0.798 -10.464 0.000) 10.494 1.902 ( 2.772 10.917 -0.000) 11.264 2.121 ( -5.918 -0.271 0.000) 5.924 2.178 ( -6.373 -3.586 0.000) 7.312 2.336 ( -9.116 -3.897 0.000) 9.914 2.522 ( -3.468 1.032 0.000) 3.618 2.799 ( 5.260 3.859 -0.000) 6.524 2.844 ( -0.939 -0.137 0.000) 0.949 2.997 ( -4.296 -2.344 0.000) 4.893 3.073 ( 0.443 2.606 -0.000) 2.644 3.118 ( 0.520 0.747 -0.000) 0.910 3.496 ( -1.668 -7.240 0.000) 7.429 3.610 ( 5.766 -3.887 -0.000) 6.953 3.771 ( 0.154 14.249 -0.000) 14.250 3.840 ( 3.326 -3.923 0.000) 5.143 3.970 ( 7.892 5.477 -0.000) 9.607 4.516 ( 2.172 4.954 -0.000) 5.410 4.694 ( 1.041 -6.513 0.000) 6.596 4.739 ( 2.338 0.231 -0.000) 2.350 5.135 ( -1.461 -6.219 0.000) 6.389 5.311 ( -1.111 -0.693 0.000) 1.309 5.372 ( -1.847 -1.362 0.000) 2.295 5.616 ( -2.536 8.773 -0.000) 9.132 5.741 ( -5.545 10.827 -0.000) 12.165 7.586 ( -7.799 -0.405 0.000) 7.810 7.636 ( 7.926 3.493 -0.000) 8.662 8.246 ( -1.084 1.236 -0.000) 1.644 8.340 ( -6.044 0.510 0.000) 6.065 8.489 ( 0.118 2.233 -0.000) 2.236 8.571 ( 3.850 3.015 -0.000) 4.890 8.734 ( 6.548 0.824 -0.000) 6.599 8.957 ( -7.027 -10.058 0.000) 12.269======================= Grid point 169 (75/86) =======================q-point: ( 0.25 0.75 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 166Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.378 ( -4.836 -9.766 0.000) 10.898 1.583 ( 9.949 -2.653 -0.000) 10.297 1.625 ( 3.330 -6.079 0.000) 6.932 1.660 ( 0.996 -5.519 0.000) 5.608 1.808 ( -1.266 1.291 -0.000) 1.808 1.899 ( -7.971 -5.846 0.000) 9.885 2.111 ( 3.684 8.494 -0.000) 9.258 2.268 ( 6.505 3.151 -0.000) 7.228 2.318 ( 3.474 5.693 -0.000) 6.669 2.509 ( -5.651 5.548 -0.000) 7.919 2.822 ( -1.393 -3.908 0.000) 4.149 2.928 ( 6.571 -0.933 -0.000) 6.636 2.936 ( -4.540 3.400 0.000) 5.672 3.074 ( -3.699 -5.040 0.000) 6.252 3.120 ( 4.918 0.038 -0.000) 4.918 3.291 ( 0.708 -4.834 0.000) 4.886 3.600 ( 2.094 -1.845 0.000) 2.791 3.756 ( 0.654 -7.044 0.000) 7.074 4.073 ( -1.137 7.624 -0.000) 7.708 4.165 ( 3.097 0.325 -0.000) 3.114 4.591 ( -0.823 -1.394 0.000) 1.618 4.592 ( 0.613 -5.439 0.000) 5.473 4.815 ( 8.171 2.270 -0.000) 8.480 4.998 ( -2.727 -4.206 0.000) 5.013 5.290 ( -3.930 -0.133 0.000) 3.932 5.320 ( 1.110 1.846 -0.000) 2.154 5.724 ( -5.698 9.700 -0.000) 11.250 5.761 ( -10.362 6.772 0.000) 12.379 7.454 ( -5.462 0.549 0.000) 5.489 7.923 ( 7.883 9.620 -0.000) 12.437 8.259 ( -1.821 -1.544 0.000) 2.387 8.274 ( -0.932 3.867 -0.000) 3.978 8.494 ( -8.117 -0.711 0.000) 8.148 8.575 ( -3.510 -9.915 0.000) 10.518 8.676 ( 1.770 -0.244 -0.000) 1.786 8.890 ( 7.375 2.286 -0.000) 7.721======================= Grid point 174 (76/86) =======================q-point: ( 0.25 0.75 -0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.335 ( 7.239 1.290 -0.000) 7.354 1.518 ( -8.399 1.767 0.000) 8.583 1.686 ( 9.885 -0.703 -0.000) 9.910 1.702 ( 2.595 -3.340 0.000) 4.229 1.760 ( -7.525 1.847 0.000) 7.749 1.867 ( 12.358 -0.073 -0.000) 12.358 2.405 ( 0.676 3.123 -0.000) 3.196 2.456 ( -3.291 -2.015 0.000) 3.859 2.466 ( 1.827 8.864 -0.000) 9.051 2.507 ( 10.350 6.158 -0.000) 12.043 2.715 ( -2.362 -4.342 0.000) 4.943 2.834 ( -3.303 0.472 0.000) 3.337 2.947 ( 1.781 -1.472 0.000) 2.310 3.031 ( 1.039 1.272 -0.000) 1.642 3.255 ( 8.157 -9.800 0.000) 12.751 3.296 ( 4.156 5.831 -0.000) 7.161 3.593 ( -6.233 -4.930 0.000) 7.946 3.645 ( -2.727 6.856 -0.000) 7.378 3.931 ( -8.775 -6.067 0.000) 10.668 4.085 ( -0.648 -8.845 0.000) 8.868 4.512 ( 0.224 -3.697 0.000) 3.704 4.641 ( 5.673 1.483 -0.000) 5.864 4.824 ( -5.879 -4.865 0.000) 7.631 5.067 ( 8.744 4.332 -0.000) 9.758 5.266 ( -1.787 3.444 -0.000) 3.880 5.385 ( 1.901 0.800 -0.000) 2.062 5.636 ( -9.712 1.996 0.000) 9.915 5.735 ( -9.019 5.569 0.000) 10.600 7.408 ( -2.155 2.677 -0.000) 3.436 8.044 ( -5.070 -14.453 0.000) 15.317 8.256 ( 1.314 2.799 -0.000) 3.092 8.279 ( 1.409 9.043 -0.000) 9.153 8.352 ( -0.554 5.066 -0.000) 5.096 8.544 ( -1.426 1.604 -0.000) 2.147 8.628 ( -0.099 -5.567 0.000) 5.568 9.073 ( 6.225 1.704 -0.000) 6.454======================= Grid point 178 (77/86) =======================q-point: ( 0.25 0.50 -0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.130 ( 4.125 -6.081 13.429) 15.308 1.163 ( 6.091 -7.407 12.231) 15.542 1.495 ( 1.597 -2.203 -3.237) 4.229 1.552 ( 5.231 -3.628 -6.413) 9.036 2.035 ( -2.206 5.834 -1.144) 6.341 2.108 ( 3.739 0.943 11.702) 12.321 2.150 ( -4.110 -2.964 -5.052) 7.156 2.182 ( -1.891 2.117 1.242) 3.098 2.293 ( 2.307 -0.990 1.664) 3.012 2.448 ( 3.667 -8.548 3.411) 9.907 2.678 ( 10.134 -3.261 -1.520) 10.754 2.780 ( -1.732 6.441 -3.464) 7.516 2.872 ( -1.436 -4.646 -0.566) 4.896 3.077 ( 4.554 -5.597 -6.248) 9.545 3.152 ( -2.334 -0.361 -6.677) 7.083 3.208 ( 1.358 -1.000 -9.114) 9.269 3.564 ( -1.068 2.048 5.944) 6.377 3.807 ( 0.194 -0.975 -7.885) 7.947 4.178 ( -2.790 3.675 4.412) 6.384 4.209 ( -2.064 4.265 4.146) 6.296 4.415 ( 0.415 -2.661 8.427) 8.847 4.669 ( -5.929 -2.822 -2.637) 7.076 4.747 ( 7.099 4.181 -2.603) 8.640 4.964 ( 2.374 -5.006 -6.063) 8.213 5.317 ( 0.206 1.951 2.004) 2.805 5.330 ( -1.476 -0.694 1.215) 2.034 5.923 ( -4.537 5.124 6.920) 9.733 6.115 ( -8.300 7.754 -2.533) 11.638 7.692 ( -12.373 6.237 1.233) 13.911 7.995 ( 7.630 14.986 1.094) 16.852 8.263 ( -8.399 -8.649 1.435) 12.141 8.347 ( -0.513 2.293 1.460) 2.766 8.436 ( -1.749 -5.996 -0.136) 6.247 8.578 ( 0.231 0.641 1.429) 1.583 8.623 ( 1.659 -1.311 0.360) 2.145 8.726 ( 11.504 -5.878 -6.608) 14.511======================= Grid point 179 (78/86) =======================q-point: ( 0.31 0.69 -0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.395 ( 7.889 4.628 -0.000) 9.146 1.611 ( -1.776 6.263 -0.000) 6.510 1.677 ( -2.218 1.378 0.000) 2.611 1.701 ( 12.423 2.501 -0.000) 12.672 1.826 ( -10.781 4.308 0.000) 11.610 1.860 ( 12.890 -0.404 -0.000) 12.896 2.325 ( 2.242 -8.268 0.000) 8.566 2.377 ( 8.248 -14.977 0.000) 17.098 2.460 ( -1.958 -0.995 0.000) 2.196 2.589 ( -2.183 -3.313 0.000) 3.967 2.666 ( -0.388 7.493 -0.000) 7.503 2.899 ( 6.086 -4.965 0.000) 7.854 2.999 ( 3.468 10.929 -0.000) 11.466 3.037 ( 3.266 -0.052 -0.000) 3.266 3.101 ( 1.783 -3.980 0.000) 4.361 3.423 ( 2.552 6.596 -0.000) 7.073 3.552 ( -5.912 0.217 0.000) 5.916 3.793 ( 3.030 5.867 -0.000) 6.603 3.847 ( -12.200 -0.028 0.000) 12.200 3.894 ( -4.731 -9.890 0.000) 10.964 4.485 ( -2.508 0.599 0.000) 2.579 4.671 ( 6.031 1.386 -0.000) 6.188 4.744 ( -4.077 -2.707 0.000) 4.894 5.131 ( 7.996 1.906 -0.000) 8.220 5.314 ( 0.238 1.151 -0.000) 1.176 5.390 ( 1.193 -0.209 -0.000) 1.211 5.647 ( -9.508 -0.651 0.000) 9.530 5.795 ( -10.789 0.234 0.000) 10.792 7.495 ( -3.079 6.170 -0.000) 6.896 7.781 ( -2.508 -12.150 0.000) 12.406 8.261 ( -1.426 -0.385 0.000) 1.477 8.429 ( 0.237 1.376 -0.000) 1.397 8.469 ( 1.877 7.652 -0.000) 7.879 8.503 ( -1.622 -5.596 0.000) 5.826 8.607 ( -1.786 5.255 -0.000) 5.550 9.060 ( 8.075 -3.155 -0.000) 8.669======================= Grid point 183 (79/86) =======================q-point: ( 0.31 0.44 -0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.082 ( 6.462 1.279 13.228) 14.778 1.087 ( 6.551 -0.295 14.960) 16.334 1.487 ( 3.154 1.248 -4.547) 5.673 1.508 ( 5.068 -1.540 -6.231) 8.178 2.027 ( 7.901 -1.636 21.387) 22.859 2.100 ( -7.158 -1.708 -2.524) 7.779 2.178 ( 0.374 3.862 -1.041) 4.017 2.219 ( 4.852 -2.187 5.242) 7.471 2.304 ( 0.133 -1.108 -1.687) 2.022 2.372 ( 2.200 5.421 -4.116) 7.153 2.593 ( 4.025 -4.422 -1.430) 6.148 2.810 ( -2.953 -1.583 -3.184) 4.622 2.879 ( 1.390 1.953 -1.890) 3.053 3.004 ( 3.120 0.758 -11.452) 11.893 3.127 ( -2.371 0.997 -5.653) 6.210 3.240 ( 7.383 -0.432 -8.989) 11.641 3.578 ( -2.250 -0.238 5.079) 5.560 3.801 ( 0.184 0.231 -7.541) 7.547 4.208 ( -5.590 -0.204 4.956) 7.474 4.238 ( -4.209 -0.932 4.715) 6.389 4.399 ( 1.413 0.819 9.355) 9.497 4.650 ( -5.069 2.013 -2.331) 5.931 4.787 ( 4.315 -3.528 -1.057) 5.673 4.908 ( 5.422 1.625 -7.534) 9.423 5.317 ( -1.673 -0.360 1.927) 2.577 5.343 ( 0.736 0.364 1.095) 1.369 5.969 ( -5.308 -0.164 7.549) 9.229 6.199 ( -8.535 0.161 -4.079) 9.461 7.835 ( -15.083 7.858 1.627) 17.085 7.986 ( -9.037 -16.285 1.626) 18.695 8.304 ( 6.049 13.453 2.241) 14.920 8.354 ( -2.353 -0.394 1.419) 2.776 8.423 ( -0.255 0.704 -0.688) 1.017 8.520 ( 5.726 -4.367 -2.814) 7.732 8.604 ( 1.691 0.046 0.838) 1.888 8.658 ( 10.875 -1.113 -3.279) 11.413======================= Grid point 207 (80/86) =======================q-point: (-0.69 -0.31 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.400 ( 8.512 -4.457 -0.000) 9.608 1.464 ( -2.365 -13.164 0.000) 13.375 1.575 ( 5.535 -7.695 0.000) 9.479 1.598 ( -0.148 -9.676 0.000) 9.677 1.854 ( -3.591 5.476 -0.000) 6.549 2.085 ( -0.358 3.562 -0.000) 3.580 2.120 ( -10.463 -0.138 0.000) 10.464 2.166 ( 2.253 3.632 -0.000) 4.274 2.283 ( -2.895 0.873 0.000) 3.024 2.587 ( -2.921 4.649 -0.000) 5.491 2.760 ( 10.112 -7.170 -0.000) 12.396 2.801 ( 3.881 -5.137 0.000) 6.438 2.990 ( -0.252 -1.019 0.000) 1.050 3.053 ( 0.468 -1.208 0.000) 1.295 3.099 ( 4.387 -1.782 -0.000) 4.735 3.282 ( -2.051 -14.511 0.000) 14.655 3.585 ( 0.103 3.419 -0.000) 3.421 3.752 ( -0.026 -3.436 0.000) 3.436 4.071 ( 0.257 12.796 -0.000) 12.799 4.109 ( 2.077 6.927 -0.000) 7.231 4.584 ( 0.479 -4.645 0.000) 4.669 4.613 ( 2.635 5.023 -0.000) 5.672 4.707 ( -0.688 -3.437 0.000) 3.505 5.017 ( 0.686 -5.813 0.000) 5.853 5.314 ( -0.249 0.882 -0.000) 0.917 5.349 ( -2.012 -0.897 0.000) 2.203 5.817 ( -3.692 11.399 -0.000) 11.982 5.935 ( -6.655 8.372 -0.000) 10.695 7.608 ( -10.478 2.961 0.000) 10.888 7.763 ( 8.289 9.562 -0.000) 12.654 8.290 ( -0.745 3.174 -0.000) 3.260 8.335 ( -5.570 -1.007 0.000) 5.660 8.530 ( 1.011 1.366 -0.000) 1.699 8.618 ( 5.567 1.681 -0.000) 5.815 8.727 ( 8.051 -1.929 -0.000) 8.279 8.730 ( -8.730 -12.743 0.000) 15.447======================= Grid point 212 (81/86) =======================q-point: ( 0.31 0.69 -0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.247 ( 1.545 -2.983 0.000) 3.360 1.519 ( 7.537 -3.325 0.000) 8.238 1.519 ( 7.666 -3.274 0.000) 8.336 1.609 ( 7.081 -1.026 -0.000) 7.155 1.831 ( -9.488 -0.452 0.000) 9.499 1.894 ( -5.968 6.245 -0.000) 8.638 2.293 ( 8.883 9.387 -0.000) 12.924 2.327 ( 5.080 2.738 -0.000) 5.771 2.410 ( 4.234 1.681 -0.000) 4.555 2.546 ( -2.593 -4.154 0.000) 4.897 2.753 ( -1.281 -3.287 0.000) 3.528 2.876 ( 0.298 -4.708 0.000) 4.717 2.882 ( 7.907 0.806 -0.000) 7.948 2.969 ( -0.069 -9.624 0.000) 9.625 3.139 ( 4.757 -5.632 0.000) 7.372 3.200 ( 5.040 6.836 -0.000) 8.493 3.663 ( 0.009 4.904 -0.000) 4.904 3.665 ( -2.112 -3.427 0.000) 4.026 4.135 ( -3.891 -2.625 0.000) 4.694 4.138 ( -9.991 -0.557 0.000) 10.007 4.519 ( -0.507 -1.858 0.000) 1.926 4.562 ( 1.624 -0.479 -0.000) 1.693 4.891 ( 9.147 4.704 -0.000) 10.286 4.907 ( -2.286 -5.256 0.000) 5.731 5.302 ( -1.991 1.075 0.000) 2.263 5.352 ( 1.295 1.312 -0.000) 1.844 5.852 ( -11.690 2.540 0.000) 11.963 5.902 ( -7.758 7.748 -0.000) 10.965 7.501 ( -7.508 4.250 0.000) 8.628 8.128 ( -1.386 -3.820 0.000) 4.064 8.156 ( 2.739 4.383 -0.000) 5.169 8.354 ( -5.114 -4.633 0.000) 6.901 8.359 ( -0.234 4.564 -0.000) 4.570 8.575 ( -1.511 2.873 -0.000) 3.246 8.627 ( 0.092 -4.599 0.000) 4.599 8.911 ( 10.638 -0.439 -0.000) 10.647======================= Grid point 217 (82/86) =======================q-point: ( 0.38 0.62 -0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 166Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.267 ( 4.778 4.593 -0.000) 6.627 1.486 ( 10.729 -0.811 -0.000) 10.760 1.498 ( 7.866 1.689 -0.000) 8.045 1.599 ( 8.981 -0.062 -0.000) 8.981 1.867 ( -8.973 2.634 0.000) 9.351 2.019 ( -8.253 5.882 0.000) 10.135 2.256 ( 3.464 -9.686 0.000) 10.287 2.295 ( 0.966 -7.373 0.000) 7.436 2.431 ( 5.123 -6.716 0.000) 8.447 2.546 ( 9.692 11.429 -0.000) 14.985 2.656 ( -3.714 -4.802 0.000) 6.071 2.770 ( 6.409 -5.088 -0.000) 8.183 2.944 ( 3.760 8.824 -0.000) 9.591 2.950 ( 3.434 3.876 -0.000) 5.179 3.080 ( 1.515 -2.154 0.000) 2.633 3.304 ( 8.848 2.312 -0.000) 9.145 3.601 ( -2.770 -2.473 0.000) 3.713 3.735 ( 2.435 2.232 -0.000) 3.303 4.088 ( -10.848 -1.911 0.000) 11.015 4.103 ( -12.569 -1.504 0.000) 12.659 4.530 ( -2.097 3.122 -0.000) 3.761 4.570 ( 4.037 0.866 -0.000) 4.129 4.796 ( -0.985 -5.894 0.000) 5.975 4.975 ( 7.859 3.499 -0.000) 8.602 5.317 ( -0.638 0.227 0.000) 0.677 5.367 ( 1.050 0.056 -0.000) 1.051 5.864 ( -12.070 -1.067 0.000) 12.117 5.993 ( -8.851 0.975 0.000) 8.904 7.612 ( -9.068 6.994 0.000) 11.452 7.855 ( -5.599 -14.597 0.000) 15.634 8.304 ( -2.984 -0.712 0.000) 3.068 8.417 ( 3.521 13.050 -0.000) 13.517 8.421 ( 0.465 -0.182 -0.000) 0.499 8.528 ( -0.681 -3.426 0.000) 3.494 8.632 ( -0.385 3.096 -0.000) 3.120 8.863 ( 12.161 -4.701 -0.000) 13.038======================= Grid point 221 (83/86) =======================q-point: ( 0.38 0.38 -0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.016 ( 0.000 0.000 15.909) 15.909 1.016 ( 0.000 0.000 15.909) 15.909 1.461 ( -0.000 -0.000 -6.036) 6.036 1.461 ( -0.000 -0.000 -6.036) 6.036 1.930 ( 0.000 0.000 28.844) 28.844 2.135 ( 0.000 0.000 1.190) 1.190 2.135 ( 0.000 0.000 1.190) 1.190 2.192 ( 0.000 0.000 6.738) 6.738 2.375 ( -0.000 -0.000 -8.449) 8.449 2.375 ( -0.000 -0.000 -8.449) 8.449 2.518 ( 0.000 0.000 1.659) 1.659 2.828 ( -0.000 -0.000 -1.962) 1.962 2.858 ( -0.000 -0.000 -4.577) 4.577 2.989 ( -0.000 -0.000 -16.352) 16.352 3.154 ( -0.000 -0.000 -6.731) 6.731 3.154 ( -0.000 -0.000 -6.731) 6.731 3.603 ( 0.000 0.000 3.792) 3.792 3.801 ( -0.000 -0.000 -7.677) 7.677 4.266 ( 0.000 0.000 4.649) 4.649 4.266 ( 0.000 0.000 4.649) 4.649 4.390 ( 0.000 0.000 11.953) 11.953 4.737 ( 0.000 0.000 1.007) 1.007 4.737 ( 0.000 0.000 1.007) 1.007 4.823 ( -0.000 -0.000 -11.930) 11.930 5.336 ( 0.000 0.000 1.307) 1.307 5.336 ( 0.000 0.000 1.307) 1.307 6.020 ( 0.000 0.000 8.428) 8.428 6.288 ( -0.000 -0.000 -6.473) 6.473 8.144 ( 0.000 0.000 3.762) 3.762 8.151 ( 0.000 0.000 0.275) 0.275 8.151 ( 0.000 0.000 0.275) 0.275 8.280 ( -0.000 -0.000 -3.687) 3.687 8.376 ( 0.000 0.000 2.056) 2.056 8.437 ( -0.000 -0.000 -1.120) 1.120 8.586 ( 0.000 0.000 0.102) 0.102 8.586 ( 0.000 0.000 0.102) 0.102======================= Grid point 252 (84/86) =======================q-point: ( 0.38 0.62 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.254 ( -1.366 -7.269 0.000) 7.397 1.329 ( 8.962 -2.970 -0.000) 9.442 1.446 ( 1.254 -5.464 0.000) 5.606 1.477 ( 6.246 -2.788 -0.000) 6.840 1.993 ( -4.362 8.212 -0.000) 9.299 2.043 ( -9.757 -1.396 0.000) 9.857 2.199 ( -0.444 4.422 -0.000) 4.444 2.238 ( 3.313 3.424 -0.000) 4.764 2.340 ( 2.778 1.040 -0.000) 2.966 2.511 ( 6.375 -11.610 0.000) 13.245 2.710 ( 5.877 -1.544 -0.000) 6.076 2.743 ( 3.882 5.132 -0.000) 6.435 2.868 ( -1.128 -7.101 0.000) 7.190 2.952 ( 5.271 -14.059 0.000) 15.014 3.099 ( -2.408 -2.230 0.000) 3.281 3.121 ( 3.262 4.092 -0.000) 5.233 3.659 ( 0.236 3.222 -0.000) 3.230 3.694 ( -0.968 -2.725 0.000) 2.891 4.218 ( -4.288 3.871 -0.000) 5.777 4.247 ( -1.453 5.264 -0.000) 5.461 4.526 ( -0.361 -0.740 0.000) 0.823 4.615 ( -5.912 -4.634 0.000) 7.512 4.724 ( 7.119 5.697 -0.000) 9.118 4.907 ( 2.182 -5.800 0.000) 6.197 5.337 ( 0.316 1.235 -0.000) 1.275 5.338 ( -1.471 -0.246 0.000) 1.491 6.023 ( -4.509 8.782 -0.000) 9.871 6.051 ( -7.758 3.506 0.000) 8.513 7.702 ( -13.214 6.561 0.000) 14.753 8.005 ( 7.760 15.086 -0.000) 16.964 8.276 ( -8.712 -7.810 0.000) 11.701 8.361 ( -0.026 3.845 -0.000) 3.845 8.435 ( -2.646 -8.824 0.000) 9.212 8.601 ( -1.307 0.329 0.000) 1.347 8.624 ( 0.383 -2.839 0.000) 2.865 8.658 ( 15.217 -3.476 -0.000) 15.609======================= Grid point 257 (85/86) =======================q-point: ( 0.44 0.56 -0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.208 ( 1.580 2.552 -0.000) 3.002 1.283 ( 8.543 -1.762 -0.000) 8.723 1.400 ( 2.526 0.993 -0.000) 2.714 1.446 ( 6.318 -0.803 -0.000) 6.369 2.044 ( -8.162 -0.090 0.000) 8.163 2.120 ( -1.668 2.381 -0.000) 2.907 2.232 ( -0.288 -2.557 0.000) 2.573 2.272 ( 1.717 -1.952 0.000) 2.600 2.329 ( 3.018 -4.031 0.000) 5.035 2.363 ( 6.952 6.337 -0.000) 9.407 2.678 ( 2.609 -6.191 0.000) 6.718 2.729 ( -1.400 -0.817 0.000) 1.620 2.822 ( 6.393 5.314 -0.000) 8.313 2.871 ( 4.633 2.010 -0.000) 5.050 3.078 ( -1.047 0.471 0.000) 1.148 3.152 ( 5.780 -1.250 -0.000) 5.914 3.659 ( -2.543 -0.618 0.000) 2.617 3.698 ( 1.332 0.757 -0.000) 1.532 4.252 ( -5.699 0.244 0.000) 5.704 4.281 ( -4.450 -1.416 0.000) 4.670 4.545 ( -2.388 -2.082 0.000) 3.168 4.572 ( -2.410 5.161 -0.000) 5.696 4.781 ( 2.187 -7.245 0.000) 7.568 4.833 ( 6.580 5.068 -0.000) 8.306 5.336 ( -1.050 -0.076 0.000) 1.053 5.352 ( 0.477 0.121 -0.000) 0.492 6.075 ( -8.544 -0.808 0.000) 8.582 6.122 ( -4.303 0.807 0.000) 4.378 7.849 ( -15.127 8.104 0.000) 17.161 8.000 ( -8.940 -16.671 0.000) 18.917 8.328 ( 5.722 16.457 -0.000) 17.423 8.369 ( -3.326 0.378 0.000) 3.347 8.413 ( 0.271 -0.414 0.000) 0.495 8.489 ( 8.787 -7.245 0.000) 11.389 8.616 ( 1.890 0.672 -0.000) 2.006 8.629 ( 7.691 -1.377 -0.000) 7.814======================= Grid point 297 (86/86) =======================q-point: (-0.50 -0.50 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 54Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.194 ( -0.000 -0.000 -0.000) 0.000 1.194 ( -0.000 -0.000 -0.000) 0.000 1.380 ( 0.000 0.000 0.000) 0.000 1.380 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.245 ( -0.000 -0.000 -4.181) 4.181 2.245 ( 0.000 0.000 4.181) 4.181 2.317 ( 0.000 0.000 0.000) 0.000 2.317 ( 0.000 0.000 0.000) 0.000 2.659 ( -0.000 -0.000 -16.600) 16.600 2.659 ( 0.000 0.000 16.600) 16.600 2.816 ( -0.000 -0.000 -1.277) 1.277 2.816 ( 0.000 0.000 1.277) 1.277 3.092 ( 0.000 0.000 0.000) 0.000 3.092 ( 0.000 0.000 0.000) 0.000 3.686 ( -0.000 -0.000 -5.596) 5.596 3.686 ( 0.000 0.000 5.596) 5.596 4.306 ( 0.000 0.000 0.000) 0.000 4.306 ( 0.000 0.000 0.000) 0.000 4.607 ( -0.000 -0.000 -12.609) 12.609 4.607 ( 0.000 0.000 12.609) 12.609 4.747 ( 0.000 0.000 0.000) 0.000 4.747 ( 0.000 0.000 0.000) 0.000 5.348 ( 0.000 0.000 0.000) 0.000 5.348 ( 0.000 0.000 0.000) 0.000 6.162 ( -0.000 -0.000 -7.724) 7.724 6.162 ( 0.000 0.000 7.724) 7.724 8.153 ( 0.000 0.000 0.000) 0.000 8.153 ( 0.000 0.000 0.000) 0.000 8.212 ( -0.000 -0.000 -3.967) 3.967 8.212 ( 0.000 0.000 3.967) 3.967 8.411 ( -0.000 -0.000 -1.792) 1.792 8.411 ( 0.000 0.000 1.792) 1.792 8.587 ( 0.000 0.000 0.000) 0.000 8.587 ( 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 3/18432 10.0 357.942 357.942 362.597 0.000 0.000 0.000 3/18432 20.0 55.630 55.630 43.405 0.000 0.000 0.000 3/18432 30.0 22.280 22.280 16.569 0.000 0.000 0.000 3/18432 40.0 12.957 12.957 9.500 0.000 0.000 0.000 3/18432 50.0 8.974 8.974 6.541 0.000 0.000 0.000 3/18432 60.0 6.850 6.850 4.974 0.000 0.000 0.000 3/18432 70.0 5.552 5.552 4.019 0.000 0.000 0.000 3/18432 80.0 4.681 4.681 3.379 0.000 0.000 0.000 3/18432 90.0 4.057 4.057 2.920 0.000 0.000 0.000 3/18432 100.0 3.588 3.588 2.576 0.000 0.000 0.000 3/18432 110.0 3.221 3.221 2.307 0.000 0.000 0.000 3/18432 120.0 2.927 2.927 2.091 0.000 0.000 0.000 3/18432 130.0 2.684 2.684 1.914 0.000 0.000 0.000 3/18432 140.0 2.481 2.481 1.766 0.000 0.000 0.000 3/18432 150.0 2.308 2.308 1.639 0.000 0.000 0.000 3/18432 160.0 2.158 2.158 1.531 0.000 0.000 0.000 3/18432 170.0 2.027 2.027 1.436 0.000 0.000 0.000 3/18432 180.0 1.912 1.912 1.352 0.000 0.000 0.000 3/18432 190.0 1.810 1.810 1.278 0.000 0.000 0.000 3/18432 200.0 1.718 1.718 1.212 0.000 0.000 0.000 3/18432 210.0 1.635 1.635 1.153 0.000 0.000 0.000 3/18432 220.0 1.561 1.561 1.099 0.000 0.000 0.000 3/18432 230.0 1.492 1.492 1.050 0.000 0.000 0.000 3/18432 240.0 1.430 1.430 1.005 0.000 0.000 0.000 3/18432 250.0 1.373 1.373 0.964 0.000 0.000 0.000 3/18432 260.0 1.320 1.320 0.927 0.000 0.000 0.000 3/18432 270.0 1.271 1.271 0.892 0.000 0.000 0.000 3/18432 280.0 1.226 1.226 0.860 0.000 0.000 0.000 3/18432 290.0 1.184 1.184 0.830 0.000 0.000 0.000 3/18432 300.0 1.144 1.144 0.802 0.000 0.000 0.000 3/18432 310.0 1.108 1.108 0.775 0.000 0.000 0.000 3/18432 320.0 1.073 1.073 0.751 0.000 0.000 0.000 3/18432 330.0 1.041 1.041 0.728 0.000 0.000 0.000 3/18432 340.0 1.011 1.011 0.707 0.000 0.000 0.000 3/18432 350.0 0.982 0.982 0.686 0.000 0.000 0.000 3/18432 360.0 0.955 0.955 0.667 0.000 0.000 0.000 3/18432 370.0 0.929 0.929 0.649 0.000 0.000 0.000 3/18432 380.0 0.905 0.905 0.632 0.000 0.000 0.000 3/18432 390.0 0.882 0.882 0.616 0.000 0.000 0.000 3/18432 400.0 0.860 0.860 0.600 0.000 0.000 0.000 3/18432 410.0 0.839 0.839 0.585 0.000 0.000 0.000 3/18432 420.0 0.819 0.819 0.571 0.000 0.000 0.000 3/18432 430.0 0.800 0.800 0.558 0.000 0.000 0.000 3/18432 440.0 0.782 0.782 0.545 0.000 0.000 0.000 3/18432 450.0 0.765 0.765 0.533 0.000 0.000 0.000 3/18432 460.0 0.748 0.748 0.522 0.000 0.000 0.000 3/18432 470.0 0.733 0.733 0.511 0.000 0.000 0.000 3/18432 480.0 0.718 0.718 0.500 0.000 0.000 0.000 3/18432 490.0 0.703 0.703 0.490 0.000 0.000 0.000 3/18432 500.0 0.689 0.689 0.480 0.000 0.000 0.000 3/18432 510.0 0.676 0.676 0.470 0.000 0.000 0.000 3/18432 520.0 0.663 0.663 0.461 0.000 0.000 0.000 3/18432 530.0 0.650 0.650 0.453 0.000 0.000 0.000 3/18432 540.0 0.638 0.638 0.444 0.000 0.000 0.000 3/18432 550.0 0.627 0.627 0.436 0.000 0.000 0.000 3/18432 560.0 0.616 0.616 0.428 0.000 0.000 0.000 3/18432 570.0 0.605 0.605 0.421 0.000 0.000 0.000 3/18432 580.0 0.595 0.595 0.414 0.000 0.000 0.000 3/18432 590.0 0.585 0.585 0.407 0.000 0.000 0.000 3/18432 600.0 0.575 0.575 0.400 0.000 0.000 0.000 3/18432 610.0 0.566 0.566 0.393 0.000 0.000 0.000 3/18432 620.0 0.557 0.557 0.387 0.000 0.000 0.000 3/18432 630.0 0.548 0.548 0.381 0.000 0.000 0.000 3/18432 640.0 0.539 0.539 0.375 0.000 0.000 0.000 3/18432 650.0 0.531 0.531 0.369 0.000 0.000 0.000 3/18432 660.0 0.523 0.523 0.364 0.000 0.000 0.000 3/18432 670.0 0.515 0.515 0.358 0.000 0.000 0.000 3/18432 680.0 0.508 0.508 0.353 0.000 0.000 0.000 3/18432 690.0 0.500 0.500 0.348 0.000 0.000 0.000 3/18432 700.0 0.493 0.493 0.343 0.000 0.000 0.000 3/18432 710.0 0.486 0.486 0.338 0.000 0.000 0.000 3/18432 720.0 0.480 0.480 0.333 0.000 0.000 0.000 3/18432 730.0 0.473 0.473 0.329 0.000 0.000 0.000 3/18432 740.0 0.467 0.467 0.324 0.000 0.000 0.000 3/18432 750.0 0.461 0.461 0.320 0.000 0.000 0.000 3/18432 760.0 0.455 0.455 0.316 0.000 0.000 0.000 3/18432 770.0 0.449 0.449 0.312 0.000 0.000 0.000 3/18432 780.0 0.443 0.443 0.308 0.000 0.000 0.000 3/18432 790.0 0.437 0.437 0.304 0.000 0.000 0.000 3/18432 800.0 0.432 0.432 0.300 0.000 0.000 0.000 3/18432 810.0 0.427 0.427 0.296 0.000 0.000 0.000 3/18432 820.0 0.422 0.422 0.293 0.000 0.000 0.000 3/18432 830.0 0.417 0.417 0.289 0.000 0.000 0.000 3/18432 840.0 0.412 0.412 0.286 0.000 0.000 0.000 3/18432 850.0 0.407 0.407 0.282 0.000 0.000 0.000 3/18432 860.0 0.402 0.402 0.279 0.000 0.000 0.000 3/18432 870.0 0.397 0.397 0.276 0.000 0.000 0.000 3/18432 880.0 0.393 0.393 0.273 0.000 0.000 0.000 3/18432 890.0 0.389 0.389 0.270 0.000 0.000 0.000 3/18432 900.0 0.384 0.384 0.267 0.000 0.000 0.000 3/18432 910.0 0.380 0.380 0.264 0.000 0.000 0.000 3/18432 920.0 0.376 0.376 0.261 0.000 0.000 0.000 3/18432 930.0 0.372 0.372 0.258 0.000 0.000 0.000 3/18432 940.0 0.368 0.368 0.255 0.000 0.000 0.000 3/18432 950.0 0.364 0.364 0.253 0.000 0.000 0.000 3/18432 960.0 0.360 0.360 0.250 0.000 0.000 0.000 3/18432 970.0 0.357 0.357 0.248 0.000 0.000 0.000 3/18432 980.0 0.353 0.353 0.245 0.000 0.000 0.000 3/18432 990.0 0.350 0.350 0.243 0.000 0.000 0.000 3/18432 1000.0 0.346 0.346 0.240 0.000 0.000 0.000 3/18432Thermal conductivity related properties were written into "kappa-m4816.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:17:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|