# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/ea0d7d45-fdea-4db3-8418-1b5ceb81c348/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 LaAgO2 / P6_3/mmc (194) / materials id 754535](https://mdr.nims.go.jp/datasets/cc0decf0-712f-4df6-878c-b109226d40ed) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 23:27:18]-------------------------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: [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P6_3/mmc (194)Number of symmetry operations in supercell: 384------------------------------ primitive cell ------------------------------Lattice vectors: a 3.793079121522333 0.000000000000000 0.000000000000000 b -1.896539560761166 3.284902877802702 0.000000000000000 c 0.000000000000000 0.000000000000000 12.134789730000000Atomic positions (fractional): *1 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 2 La 0.00000000000000 0.00000000000000 0.50000000000000 138.905 *3 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 4 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 *5 O 0.33333333333333 0.66666666666667 0.08377470010611 15.999 6 O 0.33333333333333 0.66666666666667 0.41622529989389 15.999 7 O 0.66666666666667 0.33333333333333 0.58377470010611 15.999 8 O 0.66666666666667 0.33333333333333 0.91622529989389 15.999-------------------------------- unit cell ---------------------------------Lattice vectors: a 3.793079121522333 0.000000000000000 0.000000000000000 b -1.896539560761166 3.284902877802702 0.000000000000000 c 0.000000000000000 0.000000000000000 12.134789730000000Atomic positions (fractional): *1 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 > 1 2 La 0.00000000000000 0.00000000000000 0.50000000000000 138.905 > 2 *3 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 > 3 4 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 > 4 *5 O 0.33333333333333 0.66666666666667 0.08377470010611 15.999 > 5 6 O 0.33333333333333 0.66666666666667 0.41622529989389 15.999 > 6 7 O 0.66666666666667 0.33333333333333 0.58377470010611 15.999 > 7 8 O 0.66666666666667 0.33333333333333 0.91622529989389 15.999 > 8-------------------------------- super cell --------------------------------Lattice vectors: a 15.172316486089333 0.000000000000000 0.000000000000000 b -7.586158243044664 13.139611511210807 0.000000000000000 c 0.000000000000000 0.000000000000000 12.134789730000000Atomic positions (fractional): *1 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 > 1 2 La 0.25000000000000 0.00000000000000 0.00000000000000 138.905 > 1 3 La 0.50000000000000 0.00000000000000 0.00000000000000 138.905 > 1 4 La 0.75000000000000 0.00000000000000 0.00000000000000 138.905 > 1 5 La 0.00000000000000 0.25000000000000 0.00000000000000 138.905 > 1 6 La 0.25000000000000 0.25000000000000 0.00000000000000 138.905 > 1 7 La 0.50000000000000 0.25000000000000 0.00000000000000 138.905 > 1 8 La 0.75000000000000 0.25000000000000 0.00000000000000 138.905 > 1 9 La 0.00000000000000 0.50000000000000 0.00000000000000 138.905 > 1 10 La 0.25000000000000 0.50000000000000 0.00000000000000 138.905 > 1 11 La 0.50000000000000 0.50000000000000 0.00000000000000 138.905 > 1 12 La 0.75000000000000 0.50000000000000 0.00000000000000 138.905 > 1 13 La 0.00000000000000 0.75000000000000 0.00000000000000 138.905 > 1 14 La 0.25000000000000 0.75000000000000 0.00000000000000 138.905 > 1 15 La 0.50000000000000 0.75000000000000 0.00000000000000 138.905 > 1 16 La 0.75000000000000 0.75000000000000 0.00000000000000 138.905 > 1 17 La 0.00000000000000 0.00000000000000 0.50000000000000 138.905 > 2 18 La 0.25000000000000 0.00000000000000 0.50000000000000 138.905 > 2 19 La 0.50000000000000 0.00000000000000 0.50000000000000 138.905 > 2 20 La 0.75000000000000 0.00000000000000 0.50000000000000 138.905 > 2 21 La 0.00000000000000 0.25000000000000 0.50000000000000 138.905 > 2 22 La 0.25000000000000 0.25000000000000 0.50000000000000 138.905 > 2 23 La 0.50000000000000 0.25000000000000 0.50000000000000 138.905 > 2 24 La 0.75000000000000 0.25000000000000 0.50000000000000 138.905 > 2 25 La 0.00000000000000 0.50000000000000 0.50000000000000 138.905 > 2 26 La 0.25000000000000 0.50000000000000 0.50000000000000 138.905 > 2 27 La 0.50000000000000 0.50000000000000 0.50000000000000 138.905 > 2 28 La 0.75000000000000 0.50000000000000 0.50000000000000 138.905 > 2 29 La 0.00000000000000 0.75000000000000 0.50000000000000 138.905 > 2 30 La 0.25000000000000 0.75000000000000 0.50000000000000 138.905 > 2 31 La 0.50000000000000 0.75000000000000 0.50000000000000 138.905 > 2 32 La 0.75000000000000 0.75000000000000 0.50000000000000 138.905 > 2 *33 Ag 0.08333333333333 0.16666666666667 0.25000000000000 107.868 > 3 34 Ag 0.33333333333333 0.16666666666667 0.25000000000000 107.868 > 3 35 Ag 0.58333333333333 0.16666666666667 0.25000000000000 107.868 > 3 36 Ag 0.83333333333333 0.16666666666667 0.25000000000000 107.868 > 3 37 Ag 0.08333333333333 0.41666666666667 0.25000000000000 107.868 > 3 38 Ag 0.33333333333333 0.41666666666667 0.25000000000000 107.868 > 3 39 Ag 0.58333333333333 0.41666666666667 0.25000000000000 107.868 > 3 40 Ag 0.83333333333333 0.41666666666667 0.25000000000000 107.868 > 3 41 Ag 0.08333333333333 0.66666666666667 0.25000000000000 107.868 > 3 42 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 > 3 43 Ag 0.58333333333333 0.66666666666667 0.25000000000000 107.868 > 3 44 Ag 0.83333333333333 0.66666666666667 0.25000000000000 107.868 > 3 45 Ag 0.08333333333333 0.91666666666667 0.25000000000000 107.868 > 3 46 Ag 0.33333333333333 0.91666666666667 0.25000000000000 107.868 > 3 47 Ag 0.58333333333333 0.91666666666667 0.25000000000000 107.868 > 3 48 Ag 0.83333333333333 0.91666666666667 0.25000000000000 107.868 > 3 49 Ag 0.16666666666667 0.08333333333333 0.75000000000000 107.868 > 4 50 Ag 0.41666666666667 0.08333333333333 0.75000000000000 107.868 > 4 51 Ag 0.66666666666667 0.08333333333333 0.75000000000000 107.868 > 4 52 Ag 0.91666666666667 0.08333333333333 0.75000000000000 107.868 > 4 53 Ag 0.16666666666667 0.33333333333333 0.75000000000000 107.868 > 4 54 Ag 0.41666666666667 0.33333333333333 0.75000000000000 107.868 > 4 55 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 > 4 56 Ag 0.91666666666667 0.33333333333333 0.75000000000000 107.868 > 4 57 Ag 0.16666666666667 0.58333333333333 0.75000000000000 107.868 > 4 58 Ag 0.41666666666667 0.58333333333333 0.75000000000000 107.868 > 4 59 Ag 0.66666666666667 0.58333333333333 0.75000000000000 107.868 > 4 60 Ag 0.91666666666667 0.58333333333333 0.75000000000000 107.868 > 4 61 Ag 0.16666666666667 0.83333333333333 0.75000000000000 107.868 > 4 62 Ag 0.41666666666667 0.83333333333333 0.75000000000000 107.868 > 4 63 Ag 0.66666666666667 0.83333333333333 0.75000000000000 107.868 > 4 64 Ag 0.91666666666667 0.83333333333333 0.75000000000000 107.868 > 4 *65 O 0.08333333333333 0.16666666666667 0.08377470010611 15.999 > 5 66 O 0.33333333333333 0.16666666666667 0.08377470010611 15.999 > 5 67 O 0.58333333333333 0.16666666666667 0.08377470010611 15.999 > 5 68 O 0.83333333333333 0.16666666666667 0.08377470010611 15.999 > 5 69 O 0.08333333333333 0.41666666666667 0.08377470010611 15.999 > 5 70 O 0.33333333333333 0.41666666666667 0.08377470010611 15.999 > 5 71 O 0.58333333333333 0.41666666666667 0.08377470010611 15.999 > 5 72 O 0.83333333333333 0.41666666666667 0.08377470010611 15.999 > 5 73 O 0.08333333333333 0.66666666666667 0.08377470010611 15.999 > 5 74 O 0.33333333333333 0.66666666666667 0.08377470010611 15.999 > 5 75 O 0.58333333333333 0.66666666666667 0.08377470010611 15.999 > 5 76 O 0.83333333333333 0.66666666666667 0.08377470010611 15.999 > 5 77 O 0.08333333333333 0.91666666666667 0.08377470010611 15.999 > 5 78 O 0.33333333333333 0.91666666666667 0.08377470010611 15.999 > 5 79 O 0.58333333333333 0.91666666666667 0.08377470010611 15.999 > 5 80 O 0.83333333333333 0.91666666666667 0.08377470010611 15.999 > 5 81 O 0.08333333333333 0.16666666666667 0.41622529989389 15.999 > 6 82 O 0.33333333333333 0.16666666666667 0.41622529989389 15.999 > 6 83 O 0.58333333333333 0.16666666666667 0.41622529989389 15.999 > 6 84 O 0.83333333333333 0.16666666666667 0.41622529989389 15.999 > 6 85 O 0.08333333333333 0.41666666666667 0.41622529989389 15.999 > 6 86 O 0.33333333333333 0.41666666666667 0.41622529989389 15.999 > 6 87 O 0.58333333333333 0.41666666666667 0.41622529989389 15.999 > 6 88 O 0.83333333333333 0.41666666666667 0.41622529989389 15.999 > 6 89 O 0.08333333333333 0.66666666666667 0.41622529989389 15.999 > 6 90 O 0.33333333333333 0.66666666666667 0.41622529989389 15.999 > 6 91 O 0.58333333333333 0.66666666666667 0.41622529989389 15.999 > 6 92 O 0.83333333333333 0.66666666666667 0.41622529989389 15.999 > 6 93 O 0.08333333333333 0.91666666666667 0.41622529989389 15.999 > 6 94 O 0.33333333333333 0.91666666666667 0.41622529989389 15.999 > 6 95 O 0.58333333333333 0.91666666666667 0.41622529989389 15.999 > 6 96 O 0.83333333333333 0.91666666666667 0.41622529989389 15.999 > 6 97 O 0.16666666666667 0.08333333333333 0.58377470010611 15.999 > 7 98 O 0.41666666666667 0.08333333333333 0.58377470010611 15.999 > 7 99 O 0.66666666666667 0.08333333333333 0.58377470010611 15.999 > 7 100 O 0.91666666666667 0.08333333333333 0.58377470010611 15.999 > 7 101 O 0.16666666666667 0.33333333333333 0.58377470010611 15.999 > 7 102 O 0.41666666666667 0.33333333333333 0.58377470010611 15.999 > 7 103 O 0.66666666666667 0.33333333333333 0.58377470010611 15.999 > 7 104 O 0.91666666666667 0.33333333333333 0.58377470010611 15.999 > 7 105 O 0.16666666666667 0.58333333333333 0.58377470010611 15.999 > 7 106 O 0.41666666666667 0.58333333333333 0.58377470010611 15.999 > 7 107 O 0.66666666666667 0.58333333333333 0.58377470010611 15.999 > 7 108 O 0.91666666666667 0.58333333333333 0.58377470010611 15.999 > 7 109 O 0.16666666666667 0.83333333333333 0.58377470010611 15.999 > 7 110 O 0.41666666666667 0.83333333333333 0.58377470010611 15.999 > 7 111 O 0.66666666666667 0.83333333333333 0.58377470010611 15.999 > 7 112 O 0.91666666666667 0.83333333333333 0.58377470010611 15.999 > 7 113 O 0.16666666666667 0.08333333333333 0.91622529989389 15.999 > 8 114 O 0.41666666666667 0.08333333333333 0.91622529989389 15.999 > 8 115 O 0.66666666666667 0.08333333333333 0.91622529989389 15.999 > 8 116 O 0.91666666666667 0.08333333333333 0.91622529989389 15.999 > 8 117 O 0.16666666666667 0.33333333333333 0.91622529989389 15.999 > 8 118 O 0.41666666666667 0.33333333333333 0.91622529989389 15.999 > 8 119 O 0.66666666666667 0.33333333333333 0.91622529989389 15.999 > 8 120 O 0.91666666666667 0.33333333333333 0.91622529989389 15.999 > 8 121 O 0.16666666666667 0.58333333333333 0.91622529989389 15.999 > 8 122 O 0.41666666666667 0.58333333333333 0.91622529989389 15.999 > 8 123 O 0.66666666666667 0.58333333333333 0.91622529989389 15.999 > 8 124 O 0.91666666666667 0.58333333333333 0.91622529989389 15.999 > 8 125 O 0.16666666666667 0.83333333333333 0.91622529989389 15.999 > 8 126 O 0.41666666666667 0.83333333333333 0.91622529989389 15.999 > 8 127 O 0.66666666666667 0.83333333333333 0.91622529989389 15.999 > 8 128 O 0.91666666666667 0.83333333333333 0.91622529989389 15.999 > 8----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 5.0397108 -0.0000000 0.0000000 0.0000000 5.0397108 0.0000000 0.0000000 0.0000000 4.7226924-------------------------- Born effective charges -------------------------- 1 La 4.5987284 0.0000000 0.0000000 -0.0000000 4.5987284 0.0000000 0.0000000 0.0000000 3.3365975 2 La 4.5987284 0.0000000 0.0000000 -0.0000000 4.5987284 0.0000000 0.0000000 0.0000000 3.3365975 3 Ag -0.0332863 0.0000000 0.0000000 0.0000000 -0.0332863 0.0000000 0.0000000 0.0000000 1.6118873 4 Ag -0.0332863 0.0000000 0.0000000 0.0000000 -0.0332863 0.0000000 0.0000000 0.0000000 1.6118873 5 O -2.2827211 -0.0000000 0.0000000 0.0000000 -2.2827211 0.0000000 0.0000000 0.0000000 -2.4742424 6 O -2.2827211 -0.0000000 0.0000000 0.0000000 -2.2827211 0.0000000 0.0000000 0.0000000 -2.4742424 7 O -2.2827211 -0.0000000 0.0000000 0.0000000 -2.2827211 0.0000000 0.0000000 0.0000000 -2.4742424 8 O -2.2827211 -0.0000000 0.0000000 0.0000000 -2.2827211 0.0000000 0.0000000 0.0000000 -2.4742424----------------------------------------------------------------------------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: 384/384Permutation basis: 5136/5136Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 259Number of blocks in projector: 200Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 123Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 76Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 60Use standard eigh solver.Tree of FC basis block matrices:- (259, 253), data: False|-- (60, 57), data: True|-- (76, 76), data: True|-- (123, 120), data: True-----Solver_atoms: 1 -- 128 / 128Time (Solver_compr_matrix_reshape): 0.009Solver_block: 80 / 80 - Time: 0.183Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.193--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384Permutation basis: 5136/5136Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 259Number of blocks in projector: 200Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 123Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 76Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 60Use standard eigh solver.Tree of FC basis block matrices:- (259, 253), data: False|-- (60, 57), data: True|-- (76, 76), data: True|-- (123, 120), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 23:27:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 23:27:24]-------------------------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): [4 4 1]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P6_3/mmc (194)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.793079121522333 0.000000000000000 0.000000000000000 b -1.896539560761166 3.284902877802702 0.000000000000000 c 0.000000000000000 0.000000000000000 12.134789730000000Atomic positions (fractional): 1 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 2 La 0.00000000000000 0.00000000000000 0.50000000000000 138.905 3 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 4 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 5 O 0.33333333333333 0.66666666666667 0.08377470010611 15.999 6 O 0.33333333333333 0.66666666666667 0.41622529989389 15.999 7 O 0.66666666666667 0.33333333333333 0.58377470010611 15.999 8 O 0.66666666666667 0.33333333333333 0.91622529989389 15.999-------------------------------- supercell ---------------------------------Lattice vectors: a 15.172316486089333 0.000000000000000 0.000000000000000 b -7.586158243044664 13.139611511210807 0.000000000000000 c 0.000000000000000 0.000000000000000 12.134789730000000Atomic positions (fractional): 1 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 > 1 2 La 0.25000000000000 0.00000000000000 0.00000000000000 138.905 > 1 3 La 0.50000000000000 0.00000000000000 0.00000000000000 138.905 > 1 4 La 0.75000000000000 0.00000000000000 0.00000000000000 138.905 > 1 5 La 0.00000000000000 0.25000000000000 0.00000000000000 138.905 > 1 6 La 0.25000000000000 0.25000000000000 0.00000000000000 138.905 > 1 7 La 0.50000000000000 0.25000000000000 0.00000000000000 138.905 > 1 8 La 0.75000000000000 0.25000000000000 0.00000000000000 138.905 > 1 9 La 0.00000000000000 0.50000000000000 0.00000000000000 138.905 > 1 10 La 0.25000000000000 0.50000000000000 0.00000000000000 138.905 > 1 11 La 0.50000000000000 0.50000000000000 0.00000000000000 138.905 > 1 12 La 0.75000000000000 0.50000000000000 0.00000000000000 138.905 > 1 13 La 0.00000000000000 0.75000000000000 0.00000000000000 138.905 > 1 14 La 0.25000000000000 0.75000000000000 0.00000000000000 138.905 > 1 15 La 0.50000000000000 0.75000000000000 0.00000000000000 138.905 > 1 16 La 0.75000000000000 0.75000000000000 0.00000000000000 138.905 > 1 17 La 0.00000000000000 0.00000000000000 0.50000000000000 138.905 > 17 18 La 0.25000000000000 0.00000000000000 0.50000000000000 138.905 > 17 19 La 0.50000000000000 0.00000000000000 0.50000000000000 138.905 > 17 20 La 0.75000000000000 0.00000000000000 0.50000000000000 138.905 > 17 21 La 0.00000000000000 0.25000000000000 0.50000000000000 138.905 > 17 22 La 0.25000000000000 0.25000000000000 0.50000000000000 138.905 > 17 23 La 0.50000000000000 0.25000000000000 0.50000000000000 138.905 > 17 24 La 0.75000000000000 0.25000000000000 0.50000000000000 138.905 > 17 25 La 0.00000000000000 0.50000000000000 0.50000000000000 138.905 > 17 26 La 0.25000000000000 0.50000000000000 0.50000000000000 138.905 > 17 27 La 0.50000000000000 0.50000000000000 0.50000000000000 138.905 > 17 28 La 0.75000000000000 0.50000000000000 0.50000000000000 138.905 > 17 29 La 0.00000000000000 0.75000000000000 0.50000000000000 138.905 > 17 30 La 0.25000000000000 0.75000000000000 0.50000000000000 138.905 > 17 31 La 0.50000000000000 0.75000000000000 0.50000000000000 138.905 > 17 32 La 0.75000000000000 0.75000000000000 0.50000000000000 138.905 > 17 33 Ag 0.08333333333333 0.16666666666667 0.25000000000000 107.868 > 33 34 Ag 0.33333333333333 0.16666666666667 0.25000000000000 107.868 > 33 35 Ag 0.58333333333333 0.16666666666667 0.25000000000000 107.868 > 33 36 Ag 0.83333333333333 0.16666666666667 0.25000000000000 107.868 > 33 37 Ag 0.08333333333333 0.41666666666667 0.25000000000000 107.868 > 33 38 Ag 0.33333333333333 0.41666666666667 0.25000000000000 107.868 > 33 39 Ag 0.58333333333333 0.41666666666667 0.25000000000000 107.868 > 33 40 Ag 0.83333333333333 0.41666666666667 0.25000000000000 107.868 > 33 41 Ag 0.08333333333333 0.66666666666667 0.25000000000000 107.868 > 33 42 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 > 33 43 Ag 0.58333333333333 0.66666666666667 0.25000000000000 107.868 > 33 44 Ag 0.83333333333333 0.66666666666667 0.25000000000000 107.868 > 33 45 Ag 0.08333333333333 0.91666666666667 0.25000000000000 107.868 > 33 46 Ag 0.33333333333333 0.91666666666667 0.25000000000000 107.868 > 33 47 Ag 0.58333333333333 0.91666666666667 0.25000000000000 107.868 > 33 48 Ag 0.83333333333333 0.91666666666667 0.25000000000000 107.868 > 33 49 Ag 0.16666666666667 0.08333333333333 0.75000000000000 107.868 > 49 50 Ag 0.41666666666667 0.08333333333333 0.75000000000000 107.868 > 49 51 Ag 0.66666666666667 0.08333333333333 0.75000000000000 107.868 > 49 52 Ag 0.91666666666667 0.08333333333333 0.75000000000000 107.868 > 49 53 Ag 0.16666666666667 0.33333333333333 0.75000000000000 107.868 > 49 54 Ag 0.41666666666667 0.33333333333333 0.75000000000000 107.868 > 49 55 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 > 49 56 Ag 0.91666666666667 0.33333333333333 0.75000000000000 107.868 > 49 57 Ag 0.16666666666667 0.58333333333333 0.75000000000000 107.868 > 49 58 Ag 0.41666666666667 0.58333333333333 0.75000000000000 107.868 > 49 59 Ag 0.66666666666667 0.58333333333333 0.75000000000000 107.868 > 49 60 Ag 0.91666666666667 0.58333333333333 0.75000000000000 107.868 > 49 61 Ag 0.16666666666667 0.83333333333333 0.75000000000000 107.868 > 49 62 Ag 0.41666666666667 0.83333333333333 0.75000000000000 107.868 > 49 63 Ag 0.66666666666667 0.83333333333333 0.75000000000000 107.868 > 49 64 Ag 0.91666666666667 0.83333333333333 0.75000000000000 107.868 > 49 65 O 0.08333333333333 0.16666666666667 0.08377470010611 15.999 > 65 66 O 0.33333333333333 0.16666666666667 0.08377470010611 15.999 > 65 67 O 0.58333333333333 0.16666666666667 0.08377470010611 15.999 > 65 68 O 0.83333333333333 0.16666666666667 0.08377470010611 15.999 > 65 69 O 0.08333333333333 0.41666666666667 0.08377470010611 15.999 > 65 70 O 0.33333333333333 0.41666666666667 0.08377470010611 15.999 > 65 71 O 0.58333333333333 0.41666666666667 0.08377470010611 15.999 > 65 72 O 0.83333333333333 0.41666666666667 0.08377470010611 15.999 > 65 73 O 0.08333333333333 0.66666666666667 0.08377470010611 15.999 > 65 74 O 0.33333333333333 0.66666666666667 0.08377470010611 15.999 > 65 75 O 0.58333333333333 0.66666666666667 0.08377470010611 15.999 > 65 76 O 0.83333333333333 0.66666666666667 0.08377470010611 15.999 > 65 77 O 0.08333333333333 0.91666666666667 0.08377470010611 15.999 > 65 78 O 0.33333333333333 0.91666666666667 0.08377470010611 15.999 > 65 79 O 0.58333333333333 0.91666666666667 0.08377470010611 15.999 > 65 80 O 0.83333333333333 0.91666666666667 0.08377470010611 15.999 > 65 81 O 0.08333333333333 0.16666666666667 0.41622529989389 15.999 > 81 82 O 0.33333333333333 0.16666666666667 0.41622529989389 15.999 > 81 83 O 0.58333333333333 0.16666666666667 0.41622529989389 15.999 > 81 84 O 0.83333333333333 0.16666666666667 0.41622529989389 15.999 > 81 85 O 0.08333333333333 0.41666666666667 0.41622529989389 15.999 > 81 86 O 0.33333333333333 0.41666666666667 0.41622529989389 15.999 > 81 87 O 0.58333333333333 0.41666666666667 0.41622529989389 15.999 > 81 88 O 0.83333333333333 0.41666666666667 0.41622529989389 15.999 > 81 89 O 0.08333333333333 0.66666666666667 0.41622529989389 15.999 > 81 90 O 0.33333333333333 0.66666666666667 0.41622529989389 15.999 > 81 91 O 0.58333333333333 0.66666666666667 0.41622529989389 15.999 > 81 92 O 0.83333333333333 0.66666666666667 0.41622529989389 15.999 > 81 93 O 0.08333333333333 0.91666666666667 0.41622529989389 15.999 > 81 94 O 0.33333333333333 0.91666666666667 0.41622529989389 15.999 > 81 95 O 0.58333333333333 0.91666666666667 0.41622529989389 15.999 > 81 96 O 0.83333333333333 0.91666666666667 0.41622529989389 15.999 > 81 97 O 0.16666666666667 0.08333333333333 0.58377470010611 15.999 > 97 98 O 0.41666666666667 0.08333333333333 0.58377470010611 15.999 > 97 99 O 0.66666666666667 0.08333333333333 0.58377470010611 15.999 > 97 100 O 0.91666666666667 0.08333333333333 0.58377470010611 15.999 > 97 101 O 0.16666666666667 0.33333333333333 0.58377470010611 15.999 > 97 102 O 0.41666666666667 0.33333333333333 0.58377470010611 15.999 > 97 103 O 0.66666666666667 0.33333333333333 0.58377470010611 15.999 > 97 104 O 0.91666666666667 0.33333333333333 0.58377470010611 15.999 > 97 105 O 0.16666666666667 0.58333333333333 0.58377470010611 15.999 > 97 106 O 0.41666666666667 0.58333333333333 0.58377470010611 15.999 > 97 107 O 0.66666666666667 0.58333333333333 0.58377470010611 15.999 > 97 108 O 0.91666666666667 0.58333333333333 0.58377470010611 15.999 > 97 109 O 0.16666666666667 0.83333333333333 0.58377470010611 15.999 > 97 110 O 0.41666666666667 0.83333333333333 0.58377470010611 15.999 > 97 111 O 0.66666666666667 0.83333333333333 0.58377470010611 15.999 > 97 112 O 0.91666666666667 0.83333333333333 0.58377470010611 15.999 > 97 113 O 0.16666666666667 0.08333333333333 0.91622529989389 15.999 > 113 114 O 0.41666666666667 0.08333333333333 0.91622529989389 15.999 > 113 115 O 0.66666666666667 0.08333333333333 0.91622529989389 15.999 > 113 116 O 0.91666666666667 0.08333333333333 0.91622529989389 15.999 > 113 117 O 0.16666666666667 0.33333333333333 0.91622529989389 15.999 > 113 118 O 0.41666666666667 0.33333333333333 0.91622529989389 15.999 > 113 119 O 0.66666666666667 0.33333333333333 0.91622529989389 15.999 > 113 120 O 0.91666666666667 0.33333333333333 0.91622529989389 15.999 > 113 121 O 0.16666666666667 0.58333333333333 0.91622529989389 15.999 > 113 122 O 0.41666666666667 0.58333333333333 0.91622529989389 15.999 > 113 123 O 0.66666666666667 0.58333333333333 0.91622529989389 15.999 > 113 124 O 0.91666666666667 0.58333333333333 0.91622529989389 15.999 > 113 125 O 0.16666666666667 0.83333333333333 0.91622529989389 15.999 > 113 126 O 0.41666666666667 0.83333333333333 0.91622529989389 15.999 > 113 127 O 0.66666666666667 0.83333333333333 0.91622529989389 15.999 > 113 128 O 0.91666666666667 0.83333333333333 0.91622529989389 15.999 > 113----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 5.0397108 -0.0000000 0.0000000 0.0000000 5.0397108 0.0000000 0.0000000 0.0000000 4.7226924-------------------------- Born effective charges -------------------------- 1 La 4.5987284 0.0000000 0.0000000 -0.0000000 4.5987284 0.0000000 0.0000000 0.0000000 3.3365975 2 La 4.5987284 0.0000000 0.0000000 -0.0000000 4.5987284 0.0000000 0.0000000 0.0000000 3.3365975 3 Ag -0.0332863 0.0000000 0.0000000 0.0000000 -0.0332863 0.0000000 0.0000000 0.0000000 1.6118873 4 Ag -0.0332863 0.0000000 0.0000000 0.0000000 -0.0332863 0.0000000 0.0000000 0.0000000 1.6118873 5 O -2.2827211 -0.0000000 0.0000000 0.0000000 -2.2827211 0.0000000 0.0000000 0.0000000 -2.4742424 6 O -2.2827211 -0.0000000 0.0000000 0.0000000 -2.2827211 0.0000000 0.0000000 0.0000000 -2.4742424 7 O -2.2827211 -0.0000000 0.0000000 0.0000000 -2.2827211 0.0000000 0.0000000 0.0000000 -2.4742424 8 O -2.2827211 -0.0000000 0.0000000 0.0000000 -2.2827211 0.0000000 0.0000000 0.0000000 -2.4742424----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 33, 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[ 65, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000008 (xzx) -0.00000008 (xzx) -0.00000008 (xxz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 23:27:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 23:27:31]-------------------------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): [4 4 1]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P6_3/mmc (194)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.793079121522333 0.000000000000000 0.000000000000000 b -1.896539560761166 3.284902877802702 0.000000000000000 c 0.000000000000000 0.000000000000000 12.134789730000000Atomic positions (fractional): 1 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 2 La 0.00000000000000 0.00000000000000 0.50000000000000 138.905 3 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 4 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 5 O 0.33333333333333 0.66666666666667 0.08377470010611 15.999 6 O 0.33333333333333 0.66666666666667 0.41622529989389 15.999 7 O 0.66666666666667 0.33333333333333 0.58377470010611 15.999 8 O 0.66666666666667 0.33333333333333 0.91622529989389 15.999-------------------------------- supercell ---------------------------------Lattice vectors: a 15.172316486089333 0.000000000000000 0.000000000000000 b -7.586158243044664 13.139611511210807 0.000000000000000 c 0.000000000000000 0.000000000000000 12.134789730000000Atomic positions (fractional): 1 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 > 1 2 La 0.25000000000000 0.00000000000000 0.00000000000000 138.905 > 1 3 La 0.50000000000000 0.00000000000000 0.00000000000000 138.905 > 1 4 La 0.75000000000000 0.00000000000000 0.00000000000000 138.905 > 1 5 La 0.00000000000000 0.25000000000000 0.00000000000000 138.905 > 1 6 La 0.25000000000000 0.25000000000000 0.00000000000000 138.905 > 1 7 La 0.50000000000000 0.25000000000000 0.00000000000000 138.905 > 1 8 La 0.75000000000000 0.25000000000000 0.00000000000000 138.905 > 1 9 La 0.00000000000000 0.50000000000000 0.00000000000000 138.905 > 1 10 La 0.25000000000000 0.50000000000000 0.00000000000000 138.905 > 1 11 La 0.50000000000000 0.50000000000000 0.00000000000000 138.905 > 1 12 La 0.75000000000000 0.50000000000000 0.00000000000000 138.905 > 1 13 La 0.00000000000000 0.75000000000000 0.00000000000000 138.905 > 1 14 La 0.25000000000000 0.75000000000000 0.00000000000000 138.905 > 1 15 La 0.50000000000000 0.75000000000000 0.00000000000000 138.905 > 1 16 La 0.75000000000000 0.75000000000000 0.00000000000000 138.905 > 1 17 La 0.00000000000000 0.00000000000000 0.50000000000000 138.905 > 17 18 La 0.25000000000000 0.00000000000000 0.50000000000000 138.905 > 17 19 La 0.50000000000000 0.00000000000000 0.50000000000000 138.905 > 17 20 La 0.75000000000000 0.00000000000000 0.50000000000000 138.905 > 17 21 La 0.00000000000000 0.25000000000000 0.50000000000000 138.905 > 17 22 La 0.25000000000000 0.25000000000000 0.50000000000000 138.905 > 17 23 La 0.50000000000000 0.25000000000000 0.50000000000000 138.905 > 17 24 La 0.75000000000000 0.25000000000000 0.50000000000000 138.905 > 17 25 La 0.00000000000000 0.50000000000000 0.50000000000000 138.905 > 17 26 La 0.25000000000000 0.50000000000000 0.50000000000000 138.905 > 17 27 La 0.50000000000000 0.50000000000000 0.50000000000000 138.905 > 17 28 La 0.75000000000000 0.50000000000000 0.50000000000000 138.905 > 17 29 La 0.00000000000000 0.75000000000000 0.50000000000000 138.905 > 17 30 La 0.25000000000000 0.75000000000000 0.50000000000000 138.905 > 17 31 La 0.50000000000000 0.75000000000000 0.50000000000000 138.905 > 17 32 La 0.75000000000000 0.75000000000000 0.50000000000000 138.905 > 17 33 Ag 0.08333333333333 0.16666666666667 0.25000000000000 107.868 > 33 34 Ag 0.33333333333333 0.16666666666667 0.25000000000000 107.868 > 33 35 Ag 0.58333333333333 0.16666666666667 0.25000000000000 107.868 > 33 36 Ag 0.83333333333333 0.16666666666667 0.25000000000000 107.868 > 33 37 Ag 0.08333333333333 0.41666666666667 0.25000000000000 107.868 > 33 38 Ag 0.33333333333333 0.41666666666667 0.25000000000000 107.868 > 33 39 Ag 0.58333333333333 0.41666666666667 0.25000000000000 107.868 > 33 40 Ag 0.83333333333333 0.41666666666667 0.25000000000000 107.868 > 33 41 Ag 0.08333333333333 0.66666666666667 0.25000000000000 107.868 > 33 42 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 > 33 43 Ag 0.58333333333333 0.66666666666667 0.25000000000000 107.868 > 33 44 Ag 0.83333333333333 0.66666666666667 0.25000000000000 107.868 > 33 45 Ag 0.08333333333333 0.91666666666667 0.25000000000000 107.868 > 33 46 Ag 0.33333333333333 0.91666666666667 0.25000000000000 107.868 > 33 47 Ag 0.58333333333333 0.91666666666667 0.25000000000000 107.868 > 33 48 Ag 0.83333333333333 0.91666666666667 0.25000000000000 107.868 > 33 49 Ag 0.16666666666667 0.08333333333333 0.75000000000000 107.868 > 49 50 Ag 0.41666666666667 0.08333333333333 0.75000000000000 107.868 > 49 51 Ag 0.66666666666667 0.08333333333333 0.75000000000000 107.868 > 49 52 Ag 0.91666666666667 0.08333333333333 0.75000000000000 107.868 > 49 53 Ag 0.16666666666667 0.33333333333333 0.75000000000000 107.868 > 49 54 Ag 0.41666666666667 0.33333333333333 0.75000000000000 107.868 > 49 55 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 > 49 56 Ag 0.91666666666667 0.33333333333333 0.75000000000000 107.868 > 49 57 Ag 0.16666666666667 0.58333333333333 0.75000000000000 107.868 > 49 58 Ag 0.41666666666667 0.58333333333333 0.75000000000000 107.868 > 49 59 Ag 0.66666666666667 0.58333333333333 0.75000000000000 107.868 > 49 60 Ag 0.91666666666667 0.58333333333333 0.75000000000000 107.868 > 49 61 Ag 0.16666666666667 0.83333333333333 0.75000000000000 107.868 > 49 62 Ag 0.41666666666667 0.83333333333333 0.75000000000000 107.868 > 49 63 Ag 0.66666666666667 0.83333333333333 0.75000000000000 107.868 > 49 64 Ag 0.91666666666667 0.83333333333333 0.75000000000000 107.868 > 49 65 O 0.08333333333333 0.16666666666667 0.08377470010611 15.999 > 65 66 O 0.33333333333333 0.16666666666667 0.08377470010611 15.999 > 65 67 O 0.58333333333333 0.16666666666667 0.08377470010611 15.999 > 65 68 O 0.83333333333333 0.16666666666667 0.08377470010611 15.999 > 65 69 O 0.08333333333333 0.41666666666667 0.08377470010611 15.999 > 65 70 O 0.33333333333333 0.41666666666667 0.08377470010611 15.999 > 65 71 O 0.58333333333333 0.41666666666667 0.08377470010611 15.999 > 65 72 O 0.83333333333333 0.41666666666667 0.08377470010611 15.999 > 65 73 O 0.08333333333333 0.66666666666667 0.08377470010611 15.999 > 65 74 O 0.33333333333333 0.66666666666667 0.08377470010611 15.999 > 65 75 O 0.58333333333333 0.66666666666667 0.08377470010611 15.999 > 65 76 O 0.83333333333333 0.66666666666667 0.08377470010611 15.999 > 65 77 O 0.08333333333333 0.91666666666667 0.08377470010611 15.999 > 65 78 O 0.33333333333333 0.91666666666667 0.08377470010611 15.999 > 65 79 O 0.58333333333333 0.91666666666667 0.08377470010611 15.999 > 65 80 O 0.83333333333333 0.91666666666667 0.08377470010611 15.999 > 65 81 O 0.08333333333333 0.16666666666667 0.41622529989389 15.999 > 81 82 O 0.33333333333333 0.16666666666667 0.41622529989389 15.999 > 81 83 O 0.58333333333333 0.16666666666667 0.41622529989389 15.999 > 81 84 O 0.83333333333333 0.16666666666667 0.41622529989389 15.999 > 81 85 O 0.08333333333333 0.41666666666667 0.41622529989389 15.999 > 81 86 O 0.33333333333333 0.41666666666667 0.41622529989389 15.999 > 81 87 O 0.58333333333333 0.41666666666667 0.41622529989389 15.999 > 81 88 O 0.83333333333333 0.41666666666667 0.41622529989389 15.999 > 81 89 O 0.08333333333333 0.66666666666667 0.41622529989389 15.999 > 81 90 O 0.33333333333333 0.66666666666667 0.41622529989389 15.999 > 81 91 O 0.58333333333333 0.66666666666667 0.41622529989389 15.999 > 81 92 O 0.83333333333333 0.66666666666667 0.41622529989389 15.999 > 81 93 O 0.08333333333333 0.91666666666667 0.41622529989389 15.999 > 81 94 O 0.33333333333333 0.91666666666667 0.41622529989389 15.999 > 81 95 O 0.58333333333333 0.91666666666667 0.41622529989389 15.999 > 81 96 O 0.83333333333333 0.91666666666667 0.41622529989389 15.999 > 81 97 O 0.16666666666667 0.08333333333333 0.58377470010611 15.999 > 97 98 O 0.41666666666667 0.08333333333333 0.58377470010611 15.999 > 97 99 O 0.66666666666667 0.08333333333333 0.58377470010611 15.999 > 97 100 O 0.91666666666667 0.08333333333333 0.58377470010611 15.999 > 97 101 O 0.16666666666667 0.33333333333333 0.58377470010611 15.999 > 97 102 O 0.41666666666667 0.33333333333333 0.58377470010611 15.999 > 97 103 O 0.66666666666667 0.33333333333333 0.58377470010611 15.999 > 97 104 O 0.91666666666667 0.33333333333333 0.58377470010611 15.999 > 97 105 O 0.16666666666667 0.58333333333333 0.58377470010611 15.999 > 97 106 O 0.41666666666667 0.58333333333333 0.58377470010611 15.999 > 97 107 O 0.66666666666667 0.58333333333333 0.58377470010611 15.999 > 97 108 O 0.91666666666667 0.58333333333333 0.58377470010611 15.999 > 97 109 O 0.16666666666667 0.83333333333333 0.58377470010611 15.999 > 97 110 O 0.41666666666667 0.83333333333333 0.58377470010611 15.999 > 97 111 O 0.66666666666667 0.83333333333333 0.58377470010611 15.999 > 97 112 O 0.91666666666667 0.83333333333333 0.58377470010611 15.999 > 97 113 O 0.16666666666667 0.08333333333333 0.91622529989389 15.999 > 113 114 O 0.41666666666667 0.08333333333333 0.91622529989389 15.999 > 113 115 O 0.66666666666667 0.08333333333333 0.91622529989389 15.999 > 113 116 O 0.91666666666667 0.08333333333333 0.91622529989389 15.999 > 113 117 O 0.16666666666667 0.33333333333333 0.91622529989389 15.999 > 113 118 O 0.41666666666667 0.33333333333333 0.91622529989389 15.999 > 113 119 O 0.66666666666667 0.33333333333333 0.91622529989389 15.999 > 113 120 O 0.91666666666667 0.33333333333333 0.91622529989389 15.999 > 113 121 O 0.16666666666667 0.58333333333333 0.91622529989389 15.999 > 113 122 O 0.41666666666667 0.58333333333333 0.91622529989389 15.999 > 113 123 O 0.66666666666667 0.58333333333333 0.91622529989389 15.999 > 113 124 O 0.91666666666667 0.58333333333333 0.91622529989389 15.999 > 113 125 O 0.16666666666667 0.83333333333333 0.91622529989389 15.999 > 113 126 O 0.41666666666667 0.83333333333333 0.91622529989389 15.999 > 113 127 O 0.66666666666667 0.83333333333333 0.91622529989389 15.999 > 113 128 O 0.91666666666667 0.83333333333333 0.91622529989389 15.999 > 113----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 5.0397108 -0.0000000 0.0000000 0.0000000 5.0397108 0.0000000 0.0000000 0.0000000 4.7226924-------------------------- Born effective charges -------------------------- 1 La 4.5987284 0.0000000 0.0000000 -0.0000000 4.5987284 0.0000000 0.0000000 0.0000000 3.3365975 2 La 4.5987284 0.0000000 0.0000000 -0.0000000 4.5987284 0.0000000 0.0000000 0.0000000 3.3365975 3 Ag -0.0332863 0.0000000 0.0000000 0.0000000 -0.0332863 0.0000000 0.0000000 0.0000000 1.6118873 4 Ag -0.0332863 0.0000000 0.0000000 0.0000000 -0.0332863 0.0000000 0.0000000 0.0000000 1.6118873 5 O -2.2827211 -0.0000000 0.0000000 0.0000000 -2.2827211 0.0000000 0.0000000 0.0000000 -2.4742424 6 O -2.2827211 -0.0000000 0.0000000 0.0000000 -2.2827211 0.0000000 0.0000000 0.0000000 -2.4742424 7 O -2.2827211 -0.0000000 0.0000000 0.0000000 -2.2827211 0.0000000 0.0000000 0.0000000 -2.4742424 8 O -2.2827211 -0.0000000 0.0000000 0.0000000 -2.2827211 0.0000000 0.0000000 0.0000000 -2.4742424----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000008 (xzx) -0.00000008 (xzx) -0.00000008 (xxz)Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 15 15 4 ]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: 0.78, Number of G-points: 265, Lambda: 0.18Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/81) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 81Calculating 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 0.756 ( 0.000 0.000 0.000) 0.000 0.756 ( 0.000 0.000 0.000) 0.000 2.155 ( 0.000 0.000 0.000) 0.000 2.155 ( 0.000 0.000 0.000) 0.000 2.618 ( 0.000 0.000 0.000) 0.000 2.618 ( 0.000 0.000 0.000) 0.000 3.996 ( 0.000 0.000 0.000) 0.000 4.504 ( 0.000 0.000 0.000) 0.000 5.262 ( 0.000 0.000 0.000) 0.000 7.521 ( 0.000 0.000 0.000) 0.000 7.521 ( 0.000 0.000 0.000) 0.000 8.311 ( 0.000 0.000 0.000) 0.000 8.311 ( 0.000 0.000 0.000) 0.000 9.172 ( 0.000 0.000 0.000) 0.000 9.172 ( 0.000 0.000 0.000) 0.000 9.779 ( 0.000 0.000 0.000) 0.000 9.779 ( 0.000 0.000 0.000) 0.000 15.589 ( 0.000 0.000 0.000) 0.000 17.107 ( 0.000 0.000 0.000) 0.000 17.385 ( 0.000 0.000 0.000) 0.000 18.769 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/81) =======================q-point: ( 0.07 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.232 ( 9.988 5.767 0.000) 11.534 0.546 ( 22.322 12.888 0.000) 25.776 0.982 ( 37.085 21.411 0.000) 42.822 1.028 ( 19.665 11.353 0.000) 22.707 1.402 ( 40.966 23.652 0.000) 47.304 2.113 ( -3.545 -2.047 0.000) 4.093 2.144 ( -0.850 -0.491 0.000) 0.981 2.633 ( 1.378 0.796 0.000) 1.591 2.868 ( 9.048 5.224 0.000) 10.448 3.933 ( -5.365 -3.098 0.000) 6.195 4.497 ( -0.146 -0.084 0.000) 0.168 5.216 ( -3.857 -2.227 0.000) 4.453 7.549 ( 2.336 1.349 0.000) 2.698 8.042 ( 40.464 23.362 0.000) 46.724 8.338 ( 2.278 1.315 0.000) 2.631 9.113 ( -4.848 -2.799 0.000) 5.598 9.142 ( -2.434 -1.405 0.000) 2.811 9.727 ( -4.435 -2.560 0.000) 5.121 9.754 ( -2.137 -1.234 0.000) 2.467 12.719 ( 0.851 0.491 0.000) 0.983 15.610 ( 1.742 1.006 0.000) 2.011 16.912 ( -15.543 -8.974 0.000) 17.947 17.314 ( -5.914 -3.415 0.000) 6.829 18.664 ( -8.750 -5.052 0.000) 10.103======================= Grid point 2 (3/81) =======================q-point: ( 0.13 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.470 ( 10.375 5.990 0.000) 11.980 1.024 ( 18.061 10.427 0.000) 20.855 1.545 ( 22.922 13.234 0.000) 26.468 1.611 ( 15.250 8.804 0.000) 17.609 1.990 ( -6.925 -3.998 0.000) 7.996 2.117 ( -1.485 -0.857 0.000) 1.715 2.362 ( 38.410 22.176 0.000) 44.352 2.688 ( 3.468 2.002 0.000) 4.005 3.285 ( 26.927 15.546 0.000) 31.093 3.750 ( -9.846 -5.685 0.000) 11.370 4.527 ( 3.474 2.005 0.000) 4.011 5.086 ( -7.082 -4.089 0.000) 8.178 7.623 ( 3.722 2.149 0.000) 4.298 8.413 ( 3.843 2.219 0.000) 4.438 8.910 ( -3.916 -2.261 0.000) 4.522 9.065 ( -3.913 -2.259 0.000) 4.518 9.217 ( 46.905 27.081 0.000) 54.161 9.576 ( -8.360 -4.827 0.000) 9.654 9.684 ( -3.618 -2.089 0.000) 4.177 12.747 ( 1.513 0.873 0.000) 1.747 15.667 ( 3.015 1.740 0.000) 3.481 16.459 ( -21.316 -12.307 0.000) 24.613 17.116 ( -10.760 -6.212 0.000) 12.424 18.379 ( -15.098 -8.717 0.000) 17.433======================= Grid point 3 (4/81) =======================q-point: ( 0.20 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.717 ( 10.648 6.147 0.000) 12.295 1.379 ( 12.041 6.952 0.000) 13.904 1.761 ( -0.451 -0.260 0.000) 0.521 1.793 ( -9.366 -5.407 0.000) 10.815 2.063 ( 20.914 12.075 0.000) 24.149 2.077 ( -1.834 -1.059 0.000) 2.117 2.802 ( 6.214 3.588 0.000) 7.175 3.113 ( 24.230 13.989 0.000) 27.978 3.441 ( -13.989 -8.076 0.000) 16.153 4.084 ( 36.293 20.954 0.000) 41.907 4.693 ( 9.469 5.467 0.000) 10.934 4.910 ( -5.455 -3.150 0.000) 6.299 7.711 ( 3.567 2.060 0.000) 4.119 8.500 ( 3.161 1.825 0.000) 3.650 8.692 ( -10.881 -6.282 0.000) 12.565 8.971 ( -3.876 -2.238 0.000) 4.475 9.344 ( -11.027 -6.367 0.000) 12.733 9.601 ( -3.059 -1.766 0.000) 3.533 10.349 ( 44.626 25.765 0.000) 51.529 12.790 ( 2.142 1.236 0.000) 2.473 15.746 ( 3.632 2.097 0.000) 4.194 15.985 ( -18.126 -10.465 0.000) 20.930 16.824 ( -13.893 -8.021 0.000) 16.042 17.981 ( -18.325 -10.580 0.000) 21.160======================= Grid point 4 (5/81) =======================q-point: ( 0.27 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.964 ( 10.329 5.964 0.000) 11.927 1.528 ( -12.268 -7.083 0.000) 14.166 1.593 ( 6.586 3.802 0.000) 7.604 1.697 ( -4.812 -2.778 0.000) 5.557 2.033 ( -1.929 -1.114 0.000) 2.227 2.513 ( 17.311 9.994 0.000) 19.989 2.972 ( 8.005 4.622 0.000) 9.243 3.082 ( -16.032 -9.256 0.000) 18.512 3.488 ( 9.066 5.234 0.000) 10.468 4.612 ( -10.231 -5.907 0.000) 11.813 4.927 ( 34.339 19.826 0.000) 39.651 5.199 ( 22.721 13.118 0.000) 26.236 7.786 ( 3.013 1.739 0.000) 3.479 8.435 ( -10.616 -6.129 0.000) 12.258 8.554 ( 1.711 0.988 0.000) 1.975 8.888 ( -3.357 -1.938 0.000) 3.877 9.083 ( -10.668 -6.159 0.000) 12.319 9.548 ( -1.734 -1.001 0.000) 2.002 11.260 ( 33.033 19.071 0.000) 38.143 12.844 ( 2.387 1.378 0.000) 2.756 15.632 ( -11.932 -6.889 0.000) 13.778 15.833 ( 3.690 2.130 0.000) 4.261 16.480 ( -15.145 -8.744 0.000) 17.488 17.539 ( -19.038 -10.992 0.000) 21.983======================= Grid point 5 (6/81) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.193 ( 8.940 5.162 0.000) 10.323 1.226 ( -13.165 -7.601 0.000) 15.202 1.568 ( -5.762 -3.327 0.000) 6.653 1.706 ( 3.378 1.950 0.000) 3.900 1.988 ( -1.831 -1.057 0.000) 2.114 2.717 ( -14.585 -8.421 0.000) 16.841 2.869 ( 13.008 7.510 0.000) 15.021 3.158 ( 7.529 4.347 0.000) 8.694 3.617 ( 3.262 1.883 0.000) 3.766 4.364 ( -10.436 -6.025 0.000) 12.051 5.654 ( 27.060 15.623 0.000) 31.247 5.748 ( 22.263 12.854 0.000) 25.708 7.864 ( 3.906 2.255 0.000) 4.510 8.213 ( -7.937 -4.582 0.000) 9.165 8.602 ( 2.845 1.643 0.000) 3.285 8.803 ( -4.096 -2.365 0.000) 4.729 8.874 ( -6.686 -3.860 0.000) 7.720 9.500 ( -2.740 -1.582 0.000) 3.164 11.906 ( 22.412 12.939 0.000) 25.879 12.896 ( 1.940 1.120 0.000) 2.241 15.417 ( -6.712 -3.875 0.000) 7.751 15.917 ( 3.410 1.969 0.000) 3.937 16.130 ( -14.303 -8.258 0.000) 16.516 17.105 ( -17.702 -10.220 0.000) 20.440======================= Grid point 6 (7/81) =======================q-point: ( 0.40 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.932 ( -11.326 -6.539 0.000) 13.078 1.373 ( 6.193 3.576 0.000) 7.151 1.445 ( -4.487 -2.591 0.000) 5.181 1.765 ( 1.898 1.096 0.000) 2.192 1.948 ( -1.532 -0.884 0.000) 1.768 2.422 ( -10.165 -5.869 0.000) 11.738 3.118 ( 8.148 4.704 0.000) 9.409 3.310 ( 5.211 3.009 0.000) 6.017 3.678 ( 2.309 1.333 0.000) 2.666 4.139 ( -8.468 -4.889 0.000) 9.778 6.172 ( 16.771 9.683 0.000) 19.366 6.187 ( 14.566 8.409 0.000) 16.819 7.976 ( 5.516 3.185 0.000) 6.370 8.074 ( -3.882 -2.241 0.000) 4.482 8.690 ( -5.509 -3.181 0.000) 6.361 8.697 ( 5.123 2.958 0.000) 5.916 8.778 ( -1.733 -1.001 0.000) 2.001 9.410 ( -4.876 -2.815 0.000) 5.631 12.323 ( 13.293 7.675 0.000) 15.349 12.932 ( 1.138 0.657 0.000) 1.314 15.302 ( -3.364 -1.942 0.000) 3.884 15.831 ( -10.657 -6.153 0.000) 12.306 15.992 ( 2.995 1.729 0.000) 3.458 16.730 ( -13.780 -7.956 0.000) 15.912======================= Grid point 7 (8/81) =======================q-point: ( 0.47 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.731 ( -4.926 -2.844 0.000) 5.688 1.370 ( -1.691 -0.976 0.000) 1.953 1.473 ( 2.232 1.288 0.000) 2.577 1.797 ( 0.775 0.448 0.000) 0.895 1.920 ( -0.723 -0.418 0.000) 0.835 2.257 ( -3.657 -2.111 0.000) 4.222 3.247 ( 2.788 1.610 0.000) 3.219 3.395 ( 1.855 1.071 0.000) 2.142 3.729 ( 1.730 0.999 0.000) 1.998 3.985 ( -4.058 -2.343 0.000) 4.686 6.415 ( 4.786 2.763 0.000) 5.526 6.433 ( 5.515 3.184 0.000) 6.369 8.023 ( -0.827 -0.478 0.000) 0.955 8.098 ( 3.844 2.219 0.000) 4.439 8.568 ( -3.805 -2.197 0.000) 4.394 8.768 ( 0.227 0.131 0.000) 0.262 8.814 ( 3.703 2.138 0.000) 4.276 9.298 ( -3.573 -2.063 0.000) 4.126 12.532 ( 4.497 2.596 0.000) 5.193 12.950 ( 0.360 0.208 0.000) 0.416 15.251 ( -1.092 -0.630 0.000) 1.261 15.655 ( -3.976 -2.295 0.000) 4.591 16.052 ( 1.754 1.013 0.000) 2.026 16.489 ( -5.892 -3.402 0.000) 6.804======================= Grid point 16 (9/81) =======================q-point: ( 0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.405 ( 5.894 10.209 0.000) 11.788 0.929 ( 12.030 20.836 0.000) 24.059 1.425 ( 14.298 24.765 0.000) 28.596 1.489 ( 12.406 21.487 0.000) 24.811 2.030 ( -3.462 -5.996 0.000) 6.924 2.100 ( 22.823 39.530 0.000) 45.645 2.125 ( -0.828 -1.434 0.000) 1.655 2.672 ( 1.814 3.141 0.000) 3.627 3.124 ( 12.487 21.629 0.000) 24.975 3.809 ( -5.241 -9.078 0.000) 10.482 4.510 ( 1.167 2.022 0.000) 2.335 5.127 ( -3.717 -6.437 0.000) 7.433 7.605 ( 2.294 3.973 0.000) 4.588 8.388 ( 2.069 3.584 0.000) 4.139 8.844 ( 28.421 49.226 0.000) 56.842 8.998 ( -4.681 -8.108 0.000) 9.363 9.099 ( -0.909 -1.574 0.000) 1.818 9.627 ( -4.230 -7.326 0.000) 8.460 9.711 ( -1.634 -2.830 0.000) 3.267 12.734 ( 0.561 0.973 0.000) 1.123 15.649 ( 1.577 2.732 0.000) 3.154 16.591 ( -12.046 -20.864 0.000) 24.091 17.180 ( -5.570 -9.648 0.000) 11.141 18.469 ( -7.932 -13.738 0.000) 15.863======================= Grid point 17 (10/81) =======================q-point: ( 0.13 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.627 ( 8.029 9.048 0.000) 12.096 1.310 ( 9.498 15.360 0.000) 18.059 1.746 ( 3.219 3.542 0.000) 4.787 1.872 ( -6.684 -7.481 0.000) 10.032 1.948 ( 15.310 24.613 0.000) 28.986 2.089 ( -1.332 -1.901 0.000) 2.321 2.768 ( 3.930 6.131 0.000) 7.283 2.860 ( 23.815 24.338 0.000) 34.051 3.564 ( -9.654 -8.806 0.000) 13.068 3.754 ( 26.830 26.211 0.000) 37.508 4.615 ( 6.438 7.384 0.000) 9.796 4.963 ( -6.212 -7.864 0.000) 10.022 7.698 ( 2.703 5.048 0.000) 5.726 8.476 ( 3.054 3.957 0.000) 4.999 8.790 ( -8.557 -8.707 0.000) 12.208 9.013 ( -2.996 -2.511 0.000) 3.909 9.436 ( -7.968 -8.713 0.000) 11.807 9.645 ( -2.932 -1.801 0.000) 3.441 9.938 ( 37.236 40.097 0.000) 54.720 12.759 ( 1.611 0.378 0.000) 1.655 15.716 ( 2.634 3.018 0.000) 4.006 16.142 ( -15.059 -17.444 0.000) 23.045 16.934 ( -9.835 -11.541 0.000) 15.163 18.129 ( -13.254 -15.477 0.000) 20.377======================= Grid point 18 (11/81) =======================q-point: ( 0.20 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.865 ( 8.922 8.179 0.000) 12.104 1.558 ( 4.441 8.291 0.000) 9.405 1.648 ( -9.188 -7.402 0.000) 11.799 1.742 ( -2.957 -2.178 0.000) 3.673 2.043 ( -1.399 -2.284 0.000) 2.679 2.437 ( 12.170 23.473 0.000) 26.440 2.923 ( 4.564 7.163 0.000) 8.494 3.257 ( -12.721 -8.063 0.000) 15.061 3.361 ( 13.231 9.734 0.000) 16.426 4.557 ( 31.847 24.762 0.000) 40.341 4.713 ( -8.143 -5.745 0.000) 9.966 4.970 ( 16.986 11.396 0.000) 20.455 7.790 ( 1.544 5.305 0.000) 5.525 8.537 ( -9.646 -8.692 0.000) 12.984 8.558 ( 1.480 3.767 0.000) 4.048 8.937 ( -3.408 -1.088 0.000) 3.577 9.186 ( -9.782 -8.611 0.000) 13.032 9.584 ( -2.554 -0.301 0.000) 2.572 10.907 ( 32.731 27.980 0.000) 43.060 12.801 ( 2.877 0.030 0.000) 2.877 15.752 ( -11.957 -11.739 0.000) 16.756 15.798 ( 3.107 2.912 0.000) 4.259 16.614 ( -12.299 -12.435 0.000) 17.489 17.711 ( -15.733 -15.724 0.000) 22.243======================= Grid point 19 (12/81) =======================q-point: ( 0.27 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.099 ( 8.648 7.180 0.000) 11.241 1.363 ( -11.676 -8.884 0.000) 14.672 1.631 ( -4.989 -3.150 0.000) 5.901 1.697 ( 1.760 4.681 0.000) 5.001 1.994 ( -1.253 -2.653 0.000) 2.934 2.837 ( -10.791 -12.026 0.000) 16.157 2.843 ( 7.893 21.461 0.000) 22.866 3.195 ( 0.873 15.283 0.000) 15.308 3.569 ( 5.070 2.920 0.000) 5.850 4.476 ( -9.812 -7.226 0.000) 12.185 5.322 ( 29.214 18.375 0.000) 34.512 5.478 ( 22.765 13.722 0.000) 26.581 7.861 ( 1.152 4.548 0.000) 4.691 8.294 ( -8.430 -6.773 0.000) 10.814 8.608 ( 0.511 3.422 0.000) 3.460 8.867 ( -4.079 -0.238 0.000) 4.086 8.946 ( -8.099 -6.214 0.000) 10.208 9.543 ( -2.533 0.105 0.000) 2.535 11.648 ( 24.719 18.815 0.000) 31.065 12.858 ( 3.229 0.448 0.000) 3.260 15.488 ( -7.438 -6.928 0.000) 10.165 15.881 ( 3.138 2.563 0.000) 4.052 16.264 ( -12.779 -12.316 0.000) 17.748 17.273 ( -15.889 -14.901 0.000) 21.783======================= Grid point 20 (13/81) =======================q-point: ( 0.33 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.065 ( -11.876 -7.969 0.000) 14.302 1.304 ( 6.900 5.737 0.000) 8.973 1.505 ( -5.276 -2.668 0.000) 5.912 1.757 ( 1.216 2.206 0.000) 2.519 1.946 ( -0.877 -3.118 0.000) 3.239 2.528 ( -10.412 -9.409 0.000) 14.034 3.144 ( 3.252 18.455 0.000) 18.739 3.375 ( -0.277 16.719 0.000) 16.721 3.650 ( 2.508 1.542 0.000) 2.944 4.242 ( -9.077 -5.462 0.000) 10.594 5.928 ( 22.176 10.846 0.000) 24.686 5.974 ( 19.142 8.977 0.000) 21.142 7.924 ( 2.871 0.003 0.000) 2.871 8.129 ( -5.157 -0.403 0.000) 5.173 8.656 ( 2.570 0.369 0.000) 2.597 8.779 ( -5.845 -0.302 0.000) 5.853 8.805 ( -3.634 -0.008 0.000) 3.634 9.480 ( -4.518 -0.611 0.000) 4.559 12.166 ( 16.257 12.771 0.000) 20.673 12.917 ( 2.179 1.585 0.000) 2.695 15.337 ( -3.900 -3.835 0.000) 5.470 15.933 ( -10.808 -10.956 0.000) 15.389 15.959 ( 2.943 2.147 0.000) 3.643 16.867 ( -13.756 -12.905 0.000) 18.862======================= Grid point 21 (14/81) =======================q-point: ( 0.40 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.812 ( -8.465 -5.050 0.000) 9.857 1.406 ( -3.509 -1.028 0.000) 3.657 1.447 ( 3.624 3.682 0.000) 5.166 1.792 ( 1.025 0.960 0.000) 1.404 1.902 ( -0.079 -3.679 0.000) 3.680 2.308 ( -5.894 -4.988 0.000) 7.721 3.328 ( -1.457 14.562 0.000) 14.635 3.506 ( -4.004 15.977 0.000) 16.472 3.704 ( 2.037 1.142 0.000) 2.335 4.060 ( -6.880 -1.841 0.000) 7.122 6.301 ( 10.995 2.612 0.000) 11.301 6.305 ( 12.447 3.209 0.000) 12.854 7.936 ( 3.675 -7.905 0.000) 8.717 8.131 ( -0.597 8.224 0.000) 8.246 8.662 ( -6.751 0.181 0.000) 6.753 8.684 ( 4.077 -5.790 0.000) 7.081 8.827 ( 0.584 6.921 0.000) 6.945 9.378 ( -5.852 -0.444 0.000) 5.869 12.481 ( 7.498 8.074 0.000) 11.018 12.962 ( 0.279 2.726 0.000) 2.740 15.262 ( -1.587 -1.953 0.000) 2.517 15.686 ( -5.620 -8.000 0.000) 9.777 16.028 ( 2.508 1.753 0.000) 3.060 16.552 ( -8.453 -9.301 0.000) 12.568======================= Grid point 22 (15/81) =======================q-point: ( 0.47 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.704 ( -0.130 0.225 0.000) 0.259 1.369 ( -0.538 0.932 0.000) 1.076 1.498 ( -0.674 1.167 0.000) 1.347 1.809 ( -0.188 0.326 0.000) 0.376 1.879 ( 1.996 -3.457 0.000) 3.992 2.230 ( 0.348 -0.603 0.000) 0.697 3.389 ( -6.351 11.001 0.000) 12.702 3.552 ( -8.132 14.085 0.000) 16.264 3.733 ( 0.424 -0.734 0.000) 0.848 3.984 ( -1.818 3.149 0.000) 3.636 6.411 ( 1.833 -3.175 0.000) 3.666 6.430 ( 1.998 -3.461 0.000) 3.996 7.926 ( 4.676 -8.099 0.000) 9.351 8.186 ( -3.372 5.841 0.000) 6.745 8.590 ( -2.084 3.610 0.000) 4.169 8.692 ( 3.906 -6.766 0.000) 7.813 8.884 ( -2.484 4.303 0.000) 4.968 9.311 ( -1.614 2.796 0.000) 3.228 12.589 ( -1.766 3.058 0.000) 3.531 12.979 ( -1.565 2.711 0.000) 3.131 15.238 ( 0.349 -0.605 0.000) 0.698 15.594 ( 2.110 -3.655 0.000) 4.221 16.066 ( -0.178 0.309 0.000) 0.357 16.420 ( 1.888 -3.271 0.000) 3.777======================= Grid point 33 (16/81) =======================q-point: ( 0.13 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.826 ( 6.011 10.411 0.000) 12.021 1.569 ( 5.006 8.671 0.000) 10.013 1.693 ( -5.464 -9.464 0.000) 10.928 1.756 ( -1.205 -2.087 0.000) 2.409 2.042 ( -1.474 -2.554 0.000) 2.949 2.471 ( 14.815 25.660 0.000) 29.630 2.925 ( 4.355 7.542 0.000) 8.709 3.278 ( 9.189 15.915 0.000) 18.377 3.336 ( -5.924 -10.260 0.000) 11.847 4.386 ( 19.281 33.395 0.000) 38.561 4.775 ( -5.903 -10.224 0.000) 11.805 4.857 ( 9.567 16.570 0.000) 19.133 7.808 ( 2.980 5.162 0.000) 5.961 8.564 ( 2.411 4.177 0.000) 4.823 8.584 ( -6.340 -10.981 0.000) 12.680 8.965 ( -1.301 -2.253 0.000) 2.601 9.236 ( -6.101 -10.567 0.000) 12.201 9.608 ( -1.021 -1.769 0.000) 2.042 10.747 ( 22.065 38.218 0.000) 44.130 12.770 ( 0.558 0.966 0.000) 1.116 15.785 ( 2.107 3.650 0.000) 4.215 15.799 ( -8.960 -15.519 0.000) 17.920 16.659 ( -8.789 -15.224 0.000) 17.579 17.770 ( -11.212 -19.420 0.000) 22.424======================= Grid point 34 (17/81) =======================q-point: ( 0.20 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.042 ( 7.053 9.189 0.000) 11.583 1.446 ( -8.565 -10.473 0.000) 13.529 1.678 ( -3.605 -2.948 0.000) 4.656 1.711 ( 1.732 3.272 0.000) 3.702 1.988 ( -1.489 -3.076 0.000) 3.418 2.875 ( -7.620 -11.585 0.000) 13.867 2.954 ( 9.635 26.019 0.000) 27.745 3.346 ( 3.119 16.309 0.000) 16.604 3.507 ( 5.702 4.934 0.000) 7.540 4.554 ( -7.781 -8.614 0.000) 11.608 5.058 ( 23.041 24.014 0.000) 33.280 5.271 ( 16.778 16.768 0.000) 23.720 7.884 ( 0.711 2.369 0.000) 2.474 8.372 ( -6.875 -6.297 0.000) 9.323 8.622 ( 0.580 1.185 0.000) 1.319 8.920 ( -2.137 -0.793 0.000) 2.280 9.031 ( -6.973 -5.557 0.000) 8.917 9.576 ( -1.314 -0.635 0.000) 1.459 11.458 ( 21.388 26.125 0.000) 33.763 12.808 ( 2.667 1.247 0.000) 2.944 15.531 ( -6.865 -9.632 0.000) 11.828 15.861 ( 2.461 3.194 0.000) 4.032 16.330 ( -10.658 -15.277 0.000) 18.628 17.359 ( -13.123 -18.538 0.000) 22.713======================= Grid point 35 (18/81) =======================q-point: ( 0.27 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.174 ( -10.241 -9.585 0.000) 14.027 1.251 ( 6.687 7.707 0.000) 10.204 1.569 ( -4.787 -2.766 0.000) 5.529 1.752 ( 1.016 0.236 0.000) 1.043 1.928 ( -1.313 -3.690 0.000) 3.917 2.592 ( -9.083 -11.690 0.000) 14.804 3.319 ( 2.951 23.318 0.000) 23.504 3.600 ( 0.538 23.703 0.000) 23.709 3.616 ( 3.644 2.085 0.000) 4.198 4.343 ( -8.011 -4.715 0.000) 9.296 5.650 ( 21.821 13.508 0.000) 25.663 5.732 ( 18.337 10.773 0.000) 21.267 7.868 ( -0.367 -5.808 0.000) 5.820 8.249 ( -5.049 3.734 0.000) 6.280 8.603 ( 0.013 -5.164 0.000) 5.164 8.864 ( -3.823 -0.417 0.000) 3.845 8.913 ( -4.918 3.690 0.000) 6.148 9.538 ( -2.566 -0.743 0.000) 2.671 12.024 ( 17.205 18.429 0.000) 25.212 12.887 ( 3.608 3.011 0.000) 4.699 15.360 ( -4.075 -5.621 0.000) 6.943 15.934 ( 2.520 2.593 0.000) 3.616 15.990 ( -10.355 -14.380 0.000) 17.720 16.949 ( -12.670 -16.625 0.000) 20.902======================= Grid point 36 (19/81) =======================q-point: ( 0.33 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.911 ( -9.361 -7.047 0.000) 11.717 1.422 ( 4.600 5.762 0.000) 7.373 1.467 ( -4.305 -0.988 0.000) 4.417 1.764 ( 1.673 -1.884 0.000) 2.519 1.868 ( -0.923 -4.204 0.000) 4.304 2.353 ( -6.407 -7.623 0.000) 9.958 3.520 ( -1.302 14.147 0.000) 14.207 3.692 ( 1.461 3.203 0.000) 3.521 3.814 ( -5.103 25.725 0.000) 26.226 4.198 ( -7.625 4.173 0.000) 8.692 6.077 ( 16.487 3.553 0.000) 16.865 6.097 ( 14.586 2.808 0.000) 14.854 7.788 ( 1.709 -10.346 0.000) 10.486 8.257 ( -2.539 9.467 0.000) 9.802 8.551 ( 2.388 -7.788 0.000) 8.146 8.775 ( -5.660 -0.467 0.000) 5.679 8.920 ( -1.824 8.110 0.000) 8.313 9.465 ( -4.514 -1.144 0.000) 4.657 12.432 ( 10.457 13.490 0.000) 17.069 12.984 ( 2.114 5.321 0.000) 5.725 15.265 ( -1.792 -3.198 0.000) 3.666 15.695 ( -7.182 -12.282 0.000) 14.228 16.002 ( 2.508 2.045 0.000) 3.236 16.595 ( -9.616 -13.432 0.000) 16.520======================= Grid point 37 (20/81) =======================q-point: ( 0.40 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.734 ( -4.254 -2.550 0.000) 4.959 1.406 ( -2.425 1.047 0.000) 2.641 1.519 ( 0.966 3.341 0.000) 3.478 1.779 ( 3.002 -3.184 0.000) 4.376 1.815 ( -0.320 -3.687 0.000) 3.701 2.224 ( -1.790 -3.305 0.000) 3.758 3.594 ( -2.711 8.435 0.000) 8.860 3.714 ( 0.035 -0.533 0.000) 0.534 3.932 ( -11.019 25.042 0.000) 27.359 4.156 ( -8.545 14.062 0.000) 16.454 6.287 ( 7.772 -4.100 0.000) 8.787 6.294 ( 8.681 -4.409 0.000) 9.737 7.738 ( 4.801 -10.675 0.000) 11.705 8.319 ( -2.422 9.301 0.000) 9.611 8.533 ( 4.486 -8.244 0.000) 9.386 8.678 ( -4.521 0.988 0.000) 4.628 8.981 ( -1.480 7.440 0.000) 7.586 9.378 ( -3.639 0.160 0.000) 3.642 12.653 ( 1.484 8.731 0.000) 8.856 13.053 ( -1.320 6.141 0.000) 6.281 15.225 ( -0.124 -1.605 0.000) 1.610 15.514 ( -0.535 -8.697 0.000) 8.713 16.061 ( 1.752 1.492 0.000) 2.302 16.365 ( -2.772 -8.783 0.000) 9.210======================= Grid point 49 (21/81) =======================q-point: ( 0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.218 ( -6.773 -11.731 0.000) 13.546 1.231 ( 5.309 9.195 0.000) 10.618 1.601 ( -2.288 -3.962 0.000) 4.575 1.738 ( -0.284 -0.492 0.000) 0.568 1.921 ( -1.979 -3.428 0.000) 3.959 2.612 ( -7.475 -12.947 0.000) 14.950 3.437 ( 11.577 20.052 0.000) 23.154 3.578 ( 1.523 2.638 0.000) 3.046 3.736 ( 11.595 20.083 0.000) 23.189 4.398 ( -3.326 -5.762 0.000) 6.653 5.510 ( 11.559 20.021 0.000) 23.119 5.612 ( 9.263 16.044 0.000) 18.526 7.839 ( -3.618 -6.267 0.000) 7.236 8.323 ( 0.613 1.063 0.000) 1.227 8.573 ( -2.994 -5.185 0.000) 5.987 8.896 ( -1.044 -1.808 0.000) 2.087 8.986 ( 0.313 0.543 0.000) 0.627 9.555 ( -0.869 -1.505 0.000) 1.738 11.962 ( 13.481 23.350 0.000) 26.962 12.868 ( 2.734 4.736 0.000) 5.469 15.367 ( -3.789 -6.563 0.000) 7.578 15.925 ( 1.777 3.078 0.000) 3.554 16.008 ( -9.280 -16.074 0.000) 18.561 16.976 ( -10.815 -18.733 0.000) 21.631======================= Grid point 50 (22/81) =======================q-point: ( 0.27 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.981 ( -7.580 -9.218 0.000) 11.935 1.405 ( 4.713 7.245 0.000) 8.643 1.525 ( -3.122 -1.450 0.000) 3.443 1.713 ( 0.234 -3.480 0.000) 3.488 1.850 ( -1.747 -4.009 0.000) 4.373 2.377 ( -6.038 -9.311 0.000) 11.097 3.610 ( 0.150 2.901 0.000) 2.904 3.719 ( 2.548 7.321 0.000) 7.752 4.114 ( 4.014 25.949 0.000) 26.257 4.373 ( -1.252 10.378 0.000) 10.453 5.855 ( 12.096 6.475 0.000) 13.720 5.898 ( 10.489 5.316 0.000) 11.760 7.690 ( -2.655 -9.793 0.000) 10.147 8.371 ( -0.173 6.464 0.000) 6.467 8.464 ( -1.388 -7.028 0.000) 7.164 8.840 ( -3.128 -2.092 0.000) 3.763 9.019 ( -0.456 5.339 0.000) 5.359 9.508 ( -2.454 -2.331 0.000) 3.385 12.395 ( 11.531 17.862 0.000) 21.261 12.994 ( 4.048 7.394 0.000) 8.430 15.262 ( -2.117 -3.938 0.000) 4.471 15.694 ( -8.257 -14.400 0.000) 16.599 15.985 ( 1.885 2.321 0.000) 2.990 16.617 ( -9.635 -15.633 0.000) 18.364======================= Grid point 51 (23/81) =======================q-point: ( 0.33 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.786 ( -5.608 -5.178 0.000) 7.632 1.468 ( -2.996 1.133 0.000) 3.203 1.531 ( 2.354 4.848 0.000) 5.390 1.688 ( 1.921 -4.778 0.000) 5.149 1.785 ( -0.678 -4.173 0.000) 4.227 2.222 ( -2.921 -5.260 0.000) 6.016 3.640 ( 0.955 1.474 0.000) 1.757 3.733 ( -2.020 -1.028 0.000) 2.266 4.380 ( -6.116 29.045 0.000) 29.682 4.508 ( -6.026 23.918 0.000) 24.666 6.061 ( 10.668 -5.351 0.000) 11.935 6.077 ( 9.529 -5.027 0.000) 10.774 7.574 ( 1.195 -9.887 0.000) 9.959 8.397 ( 1.725 -6.869 0.000) 7.082 8.438 ( -0.685 7.725 0.000) 7.755 8.752 ( -4.113 -1.788 0.000) 4.485 9.074 ( -0.472 6.617 0.000) 6.634 9.428 ( -3.269 -2.517 0.000) 4.126 12.706 ( 5.253 13.072 0.000) 14.088 13.132 ( 1.440 8.830 0.000) 8.947 15.209 ( -0.398 -2.268 0.000) 2.303 15.448 ( -3.965 -11.586 0.000) 12.246 16.040 ( 2.192 1.656 0.000) 2.747 16.339 ( -5.845 -11.373 0.000) 12.787======================= Grid point 52 (24/81) =======================q-point: ( 0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.706 ( 0.262 -0.454 0.000) 0.524 1.447 ( -1.631 2.825 0.000) 3.262 1.578 ( -1.355 2.347 0.000) 2.710 1.683 ( 2.803 -4.854 0.000) 5.605 1.754 ( 1.811 -3.137 0.000) 3.622 2.170 ( 1.214 -2.103 0.000) 2.429 3.675 ( -0.506 0.877 0.000) 1.013 3.686 ( 0.734 -1.272 0.000) 1.469 4.475 ( -15.702 27.197 0.000) 31.404 4.583 ( -14.179 24.558 0.000) 28.357 6.126 ( 6.849 -11.863 0.000) 13.699 6.134 ( 6.267 -10.854 0.000) 12.533 7.535 ( 4.975 -8.616 0.000) 9.949 8.378 ( 3.710 -6.425 0.000) 7.419 8.481 ( -3.589 6.217 0.000) 7.179 8.695 ( -0.397 0.688 0.000) 0.794 9.112 ( -3.047 5.278 0.000) 6.094 9.376 ( 0.240 -0.416 0.000) 0.480 12.822 ( -4.311 7.466 0.000) 8.621 13.194 ( -4.104 7.108 0.000) 8.208 15.197 ( 0.700 -1.213 0.000) 1.401 15.348 ( 4.148 -7.184 0.000) 8.296 16.082 ( -0.194 0.335 0.000) 0.387 16.212 ( 3.280 -5.682 0.000) 6.561======================= Grid point 66 (25/81) =======================q-point: ( 0.27 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.811 ( -4.161 -7.206 0.000) 8.321 1.510 ( -0.056 -0.097 0.000) 0.112 1.535 ( 3.062 5.304 0.000) 6.124 1.638 ( -1.856 -3.215 0.000) 3.712 1.767 ( -2.366 -4.098 0.000) 4.732 2.221 ( -3.408 -5.903 0.000) 6.816 3.636 ( 0.455 0.789 0.000) 0.911 3.746 ( -1.364 -2.362 0.000) 2.728 4.613 ( 12.799 22.169 0.000) 25.598 4.714 ( 11.110 19.243 0.000) 22.220 5.911 ( -0.448 -0.775 0.000) 0.895 5.941 ( -0.573 -0.992 0.000) 1.145 7.511 ( -4.171 -7.225 0.000) 8.343 8.345 ( -2.542 -4.404 0.000) 5.085 8.485 ( 2.720 4.711 0.000) 5.440 8.780 ( -2.125 -3.681 0.000) 4.251 9.114 ( 2.409 4.172 0.000) 4.818 9.443 ( -2.250 -3.896 0.000) 4.499 12.727 ( 8.135 14.091 0.000) 16.271 13.167 ( 5.066 8.774 0.000) 10.131 15.200 ( -1.281 -2.219 0.000) 2.562 15.424 ( -6.739 -11.672 0.000) 13.477 16.028 ( 1.112 1.926 0.000) 2.224 16.334 ( -6.829 -11.828 0.000) 13.658======================= Grid point 67 (26/81) =======================q-point: ( 0.33 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.705 ( -1.733 -2.724 0.000) 3.228 1.511 ( -1.751 2.991 0.000) 3.466 1.602 ( 1.503 -3.241 0.000) 3.572 1.611 ( 0.648 2.797 0.000) 2.871 1.695 ( -0.207 -4.586 0.000) 4.591 2.140 ( -0.724 -2.801 0.000) 2.893 3.654 ( 1.087 0.349 0.000) 1.142 3.691 ( -1.476 -2.114 0.000) 2.578 4.961 ( -4.033 27.588 0.000) 27.882 5.034 ( -3.679 26.069 0.000) 26.327 5.857 ( 5.083 -14.673 0.000) 15.529 5.886 ( 4.556 -13.798 0.000) 14.531 7.411 ( 0.397 -5.790 0.000) 5.804 8.288 ( 0.563 -3.683 0.000) 3.726 8.564 ( 0.489 4.872 0.000) 4.897 8.705 ( -1.900 -2.698 0.000) 3.299 9.189 ( 0.393 4.972 0.000) 4.987 9.364 ( -1.493 -3.686 0.000) 3.976 12.934 ( 1.437 8.519 0.000) 8.639 13.308 ( 0.487 7.358 0.000) 7.374 15.174 ( 0.396 -1.182 0.000) 1.246 15.246 ( -1.595 -7.705 0.000) 7.869 16.067 ( 1.955 0.951 0.000) 2.174 16.152 ( -2.981 -6.696 0.000) 7.330======================= Grid point 82 (27/81) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 81Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.677 ( -0.000 -0.000 0.000) 0.000 1.568 ( -0.226 -0.392 0.000) 0.453 1.568 ( 0.226 0.392 0.000) 0.453 1.622 ( -0.000 -0.000 0.000) 0.000 1.640 ( -0.000 -0.000 0.000) 0.000 2.111 ( -0.000 -0.000 0.000) 0.000 3.663 ( -0.357 -0.618 0.000) 0.714 3.663 ( 0.357 0.618 0.000) 0.714 5.475 ( -11.252 -19.490 0.000) 22.505 5.475 ( 11.252 19.490 0.000) 22.505 5.524 ( -10.736 -18.595 0.000) 21.472 5.524 ( 10.736 18.595 0.000) 21.471 7.351 ( -0.000 -0.000 0.000) 0.000 8.250 ( -0.000 -0.000 0.000) 0.000 8.645 ( -1.656 -2.869 0.000) 3.313 8.645 ( 1.656 2.869 0.000) 3.313 9.282 ( -2.147 -3.719 0.000) 4.294 9.282 ( 2.147 3.719 0.000) 4.294 13.024 ( -0.000 -0.000 0.000) 0.000 13.389 ( -0.000 -0.000 0.000) 0.000 15.162 ( -0.112 -0.194 0.000) 0.223 15.162 ( 0.112 0.194 0.000) 0.223 16.079 ( -0.357 -0.619 0.000) 0.714 16.079 ( 0.357 0.619 0.000) 0.714======================= Grid point 241 (28/81) =======================q-point: ( 0.00 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.242 ( 0.000 0.000 11.648) 11.648 0.242 ( -0.000 -0.000 11.648) 11.648 0.671 ( 0.000 -0.000 -7.588) 7.588 0.671 ( 0.000 -0.000 -7.588) 7.588 1.163 ( -0.000 -0.000 55.712) 55.712 2.241 ( -0.000 -0.000 7.510) 7.510 2.241 ( -0.000 0.000 7.510) 7.510 2.564 ( 0.000 0.000 -5.145) 5.145 2.564 ( 0.000 0.000 -5.145) 5.145 3.300 ( 0.000 -0.000 -45.920) 45.920 5.038 ( -0.000 0.000 30.209) 30.209 5.915 ( -0.000 0.000 -11.045) 11.045 7.606 ( -0.000 0.000 8.098) 8.098 7.606 ( 0.000 0.000 8.098) 8.098 8.140 ( 0.000 0.000 -13.848) 13.848 8.140 ( 0.000 -0.000 -13.848) 13.848 9.316 ( 0.000 -0.000 11.300) 11.300 9.316 ( 0.000 -0.000 11.300) 11.300 9.720 ( 0.000 -0.000 -5.710) 5.710 9.720 ( 0.000 -0.000 -5.710) 5.710 17.142 ( -0.000 -0.000 3.244) 3.244 17.336 ( -0.000 -0.000 -4.311) 4.311 18.543 ( 0.000 0.000 4.261) 4.261 18.735 ( -0.000 -0.000 -3.203) 3.203======================= Grid point 242 (29/81) =======================q-point: ( 0.07 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.610 ( 20.993 12.121 5.819) 24.930 0.847 ( 19.235 11.105 16.411) 27.616 0.941 ( 19.084 11.018 -7.458) 23.264 1.278 ( 35.193 20.319 -9.781) 41.798 1.314 ( 17.240 9.953 41.397) 45.934 2.240 ( 0.013 0.007 8.178) 8.178 2.254 ( 2.416 1.395 11.292) 11.631 2.578 ( 1.308 0.755 -5.247) 5.460 2.734 ( 11.783 6.803 -9.719) 16.721 3.295 ( -0.243 -0.140 -43.498) 43.499 4.956 ( -5.820 -3.360 25.932) 26.789 5.414 ( -15.623 -9.020 8.301) 19.858 7.633 ( 2.260 1.305 8.009) 8.424 8.164 ( 2.041 1.178 -13.921) 14.120 8.188 ( 43.257 24.974 14.402) 51.983 9.112 ( 0.771 0.445 -4.437) 4.525 9.290 ( -2.141 -1.236 11.452) 11.716 9.684 ( -2.410 -1.392 -3.887) 4.780 9.695 ( -2.108 -1.217 -5.693) 6.191 10.348 ( 83.125 47.992 -91.014) 132.274 16.889 ( -37.033 -21.381 17.088) 46.050 16.930 ( -16.819 -9.710 1.546) 19.482 17.804 ( -25.087 -14.484 43.236) 52.043 18.605 ( -10.397 -6.003 -5.915) 13.384======================= Grid point 243 (30/81) =======================q-point: ( 0.13 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.032 ( 3.003 1.734 33.033) 33.215 1.077 ( 17.981 10.381 4.984) 21.353 1.420 ( 19.903 11.491 -9.590) 24.903 1.756 ( 12.269 7.084 16.388) 21.663 1.796 ( 4.569 2.638 -13.314) 14.321 2.252 ( 1.464 0.845 10.531) 10.666 2.531 ( 21.205 12.243 8.940) 26.067 2.632 ( 3.442 1.987 -5.429) 6.728 3.196 ( 27.747 16.020 -8.183) 33.068 3.329 ( 6.283 3.627 -28.901) 29.798 4.816 ( -5.212 -3.009 18.244) 19.211 5.142 ( -10.000 -5.773 2.856) 11.895 7.705 ( 3.602 2.079 7.797) 8.837 8.229 ( 3.276 1.891 -14.206) 14.701 8.968 ( -5.019 -2.898 5.245) 7.816 9.203 ( 19.970 11.530 -2.678) 23.214 9.223 ( -3.313 -1.913 11.827) 12.431 9.626 ( -3.515 -2.029 -5.551) 6.876 9.755 ( 21.573 12.455 19.391) 31.568 11.690 ( 36.202 20.901 -71.626) 82.932 16.158 ( -21.308 -12.302 22.434) 33.296 16.448 ( -22.084 -12.750 -1.123) 25.526 17.422 ( -13.526 -7.809 27.500) 31.626 18.287 ( -16.028 -9.254 -9.167) 20.654======================= Grid point 244 (31/81) =======================q-point: ( 0.20 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.088 ( 2.152 1.242 25.660) 25.780 1.429 ( 11.883 6.861 4.859) 14.556 1.713 ( -7.995 -4.616 -7.110) 11.653 1.798 ( 10.836 6.256 -12.301) 17.547 1.875 ( -0.048 -0.028 11.932) 11.932 2.350 ( 8.080 4.665 12.982) 15.987 2.747 ( 6.450 3.724 -5.251) 9.113 2.820 ( 1.033 0.596 -22.792) 22.823 3.611 ( 16.662 9.620 11.319) 22.323 4.014 ( 36.067 20.824 -6.373) 42.132 4.774 ( 2.682 1.548 6.439) 7.144 4.923 ( -6.774 -3.911 0.487) 7.837 7.789 ( 3.357 1.938 7.450) 8.398 8.301 ( 2.503 1.445 -14.504) 14.789 8.759 ( -10.442 -6.029 6.426) 13.664 9.147 ( -3.029 -1.749 12.309) 12.796 9.195 ( -8.819 -5.092 -11.719) 15.526 9.546 ( -3.018 -1.742 -5.357) 6.390 10.653 ( 40.462 23.360 26.852) 53.888 12.278 ( 17.115 9.881 -41.681) 46.129 15.840 ( -7.597 -4.386 5.794) 10.513 15.971 ( -17.705 -10.222 -1.325) 20.487 17.093 ( -14.618 -8.439 22.507) 28.133 17.879 ( -18.373 -10.607 -9.990) 23.449======================= Grid point 245 (32/81) =======================q-point: ( 0.27 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.136 ( 1.848 1.067 12.491) 12.672 1.481 ( -11.224 -6.480 -4.375) 13.679 1.637 ( 6.193 3.576 4.189) 8.288 1.828 ( -3.028 -1.748 13.190) 13.645 1.928 ( 1.777 1.026 -8.094) 8.350 2.622 ( 13.458 7.770 8.440) 17.684 2.721 ( -7.446 -4.299 -23.871) 25.373 2.926 ( 8.484 4.898 -4.375) 10.729 3.831 ( 1.978 1.142 21.802) 21.922 4.528 ( -4.657 -2.689 -8.769) 10.287 4.964 ( 28.234 16.301 3.905) 32.835 5.165 ( 22.333 12.894 -3.290) 25.996 7.858 ( 2.698 1.557 6.867) 7.541 8.342 ( 1.203 0.695 -14.362) 14.429 8.510 ( -10.322 -5.960 7.158) 13.904 8.962 ( -10.024 -5.788 -10.504) 15.631 9.084 ( -2.412 -1.392 12.873) 13.170 9.491 ( -1.837 -1.060 -5.444) 5.842 11.478 ( 29.700 17.147 19.884) 39.642 12.578 ( 9.458 5.460 -23.527) 25.938 15.635 ( -11.046 -6.377 0.398) 12.761 15.737 ( -2.303 -1.330 -5.674) 6.267 16.746 ( -14.620 -8.441 20.307) 26.407 17.443 ( -18.610 -10.744 -9.362) 23.440======================= Grid point 246 (33/81) =======================q-point: ( 0.33 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.164 ( -0.194 -0.112 -1.052) 1.076 1.208 ( -11.090 -6.403 -1.708) 12.919 1.739 ( 2.935 1.695 3.189) 4.654 1.763 ( -2.049 -1.183 16.135) 16.307 1.936 ( -0.511 -0.295 -4.538) 4.576 2.519 ( -9.142 -5.278 -16.111) 19.261 2.923 ( 11.632 6.716 4.662) 14.217 3.124 ( 7.994 4.616 -3.238) 9.783 3.810 ( -2.065 -1.192 15.102) 15.289 4.313 ( -10.087 -5.824 -5.473) 12.869 5.652 ( 26.644 15.383 0.193) 30.766 5.725 ( 22.978 13.266 -2.081) 26.614 7.928 ( 3.541 2.045 6.122) 7.362 8.296 ( -7.516 -4.339 7.842) 11.697 8.373 ( 1.679 0.970 -13.903) 14.037 8.762 ( -6.545 -3.779 -10.024) 12.554 9.027 ( -2.569 -1.483 13.330) 13.656 9.442 ( -2.723 -1.572 -5.585) 6.409 12.054 ( 19.780 11.420 13.454) 26.508 12.750 ( 5.573 3.217 -13.375) 14.843 15.439 ( -6.031 -3.482 2.261) 7.322 15.696 ( -1.885 -1.088 -11.319) 11.527 16.431 ( -11.707 -6.759 18.461) 22.881 17.022 ( -16.958 -9.791 -7.970) 21.141======================= Grid point 247 (34/81) =======================q-point: ( 0.40 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.948 ( -9.563 -5.521 1.761) 11.182 1.160 ( -0.949 -0.548 -9.292) 9.356 1.739 ( -0.097 -0.056 16.649) 16.649 1.789 ( 1.508 0.871 2.234) 2.832 1.918 ( -0.876 -0.506 -2.721) 2.903 2.320 ( -7.266 -4.195 -9.257) 12.493 3.150 ( 7.559 4.364 2.862) 9.186 3.285 ( 5.523 3.189 -2.338) 6.793 3.773 ( -0.794 -0.458 8.221) 8.272 4.097 ( -7.971 -4.602 -4.242) 10.134 6.163 ( 16.584 9.575 -0.534) 19.157 6.178 ( 14.968 8.642 -0.850) 17.305 8.030 ( 5.039 2.909 5.213) 7.812 8.169 ( -3.376 -1.949 8.821) 9.644 8.418 ( 1.800 1.039 -12.658) 12.828 8.665 ( -1.843 -1.064 -10.168) 10.389 8.968 ( -2.033 -1.174 12.627) 12.844 9.355 ( -4.546 -2.625 -5.201) 7.390 12.419 ( 11.582 6.687 8.729) 15.971 12.849 ( 3.022 1.745 -7.748) 8.498 15.335 ( -3.096 -1.787 3.277) 4.849 15.629 ( -3.739 -2.159 -11.003) 11.820 16.226 ( -5.470 -3.158 13.907) 15.274 16.667 ( -12.811 -7.397 -5.990) 15.960======================= Grid point 248 (35/81) =======================q-point: ( 0.47 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.784 ( -3.885 -2.243 4.954) 6.683 1.138 ( -0.653 -0.377 -11.761) 11.786 1.745 ( 0.302 0.174 15.083) 15.088 1.814 ( 0.583 0.337 1.546) 1.686 1.901 ( -0.471 -0.272 -1.775) 1.856 2.199 ( -2.769 -1.599 -5.660) 6.501 3.271 ( 2.617 1.511 2.115) 3.689 3.375 ( 1.964 1.134 -1.861) 2.933 3.773 ( 0.493 0.285 3.981) 4.021 3.956 ( -3.591 -2.073 -2.827) 5.019 6.410 ( 4.917 2.839 -0.321) 5.686 6.422 ( 5.436 3.139 -0.850) 6.335 8.127 ( -0.597 -0.345 9.628) 9.652 8.141 ( 3.399 1.962 4.052) 5.641 8.435 ( -0.290 -0.167 -9.008) 9.014 8.653 ( 0.147 0.085 -10.473) 10.475 8.949 ( 0.243 0.140 9.184) 9.189 9.253 ( -3.182 -1.837 -4.243) 5.613 12.601 ( 3.897 2.250 6.206) 7.665 12.895 ( 0.972 0.561 -5.100) 5.222 15.287 ( -1.061 -0.613 3.495) 3.704 15.549 ( -2.218 -1.280 -7.863) 8.270 16.162 ( -0.724 -0.418 8.274) 8.316 16.448 ( -5.251 -3.032 -3.984) 7.255======================= Grid point 257 (36/81) =======================q-point: ( 0.07 0.07 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.982 ( 11.927 20.657 5.030) 24.378 1.007 ( 2.340 4.053 32.303) 32.640 1.315 ( 12.901 22.345 -8.799) 27.261 1.659 ( 10.038 17.386 20.061) 28.381 1.731 ( 8.027 13.903 -15.039) 21.997 2.247 ( 0.556 0.964 9.790) 9.853 2.400 ( 9.744 16.877 14.219) 24.123 2.615 ( 1.831 3.172 -5.347) 6.481 3.026 ( 13.570 23.504 -8.478) 28.434 3.303 ( 1.095 1.897 -35.943) 36.010 4.851 ( -3.445 -5.967 20.571) 21.695 5.205 ( -6.022 -10.430 4.031) 12.700 7.687 ( 2.205 3.820 7.808) 8.968 8.209 ( 1.874 3.246 -13.997) 14.490 8.963 ( 22.598 39.140 9.716) 46.228 9.040 ( -3.972 -6.879 3.557) 8.704 9.256 ( -0.560 -0.970 11.840) 11.893 9.652 ( -1.589 -2.751 -5.634) 6.468 9.672 ( 2.761 4.783 6.967) 8.891 11.429 ( 26.017 45.063 -81.175) 96.421 16.309 ( -15.520 -26.881 25.937) 40.450 16.587 ( -12.658 -21.925 -0.572) 25.323 17.507 ( -7.989 -13.838 30.105) 34.083 18.384 ( -8.635 -14.957 -8.542) 19.268======================= Grid point 258 (37/81) =======================q-point: ( 0.13 0.07 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.065 ( 1.817 1.690 29.067) 29.172 1.362 ( 9.434 15.201 4.938) 18.559 1.730 ( 9.185 14.994 -11.970) 21.272 1.770 ( -3.638 -4.370 -8.923) 10.581 1.865 ( 2.443 2.996 12.589) 13.170 2.313 ( 4.225 6.902 12.955) 15.275 2.699 ( 4.418 4.954 -7.224) 9.811 2.787 ( 7.240 9.148 -10.942) 15.995 3.463 ( 11.486 12.574 -3.254) 17.338 3.684 ( 27.866 28.654 -6.135) 40.438 4.763 ( -0.554 -0.804 10.930) 10.973 4.989 ( -7.255 -8.926 1.132) 11.558 7.777 ( 2.617 4.817 7.483) 9.276 8.287 ( 2.433 3.718 -14.179) 14.859 8.851 ( -8.015 -8.294 5.830) 12.923 9.157 ( -2.059 -3.726 6.845) 8.061 9.284 ( -4.827 -2.966 -6.665) 8.747 9.588 ( -2.867 -1.712 -5.437) 6.381 10.284 ( 32.659 35.096 28.797) 55.925 12.102 ( 16.781 17.664 -51.071) 56.585 15.918 ( -8.493 -9.805 11.418) 17.282 16.127 ( -15.024 -17.390 -1.560) 23.034 17.211 ( -10.738 -12.611 23.752) 28.957 18.028 ( -13.483 -15.752 -9.933) 22.991======================= Grid point 259 (38/81) =======================q-point: ( 0.20 0.07 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.114 ( 1.932 1.438 18.043) 18.203 1.576 ( -5.348 -4.605 -3.213) 7.754 1.617 ( 1.437 5.748 2.019) 6.259 1.852 ( -1.600 -1.625 9.707) 9.971 1.926 ( 1.209 3.824 -6.582) 7.707 2.566 ( 8.791 17.284 9.492) 21.590 2.754 ( -2.068 -4.140 -21.378) 21.874 2.923 ( 3.448 11.588 -8.475) 14.765 3.776 ( 7.263 5.221 21.213) 23.022 4.442 ( 21.587 17.083 -9.807) 29.224 4.786 ( 1.557 1.008 5.254) 5.572 4.952 ( 14.435 9.534 -1.864) 17.400 7.864 ( 1.384 5.094 7.072) 8.825 8.355 ( 0.732 3.747 -14.207) 14.711 8.609 ( -9.276 -8.491 6.761) 14.277 9.027 ( -6.462 -8.469 -6.342) 12.398 9.153 ( -5.109 -0.172 8.031) 9.520 9.528 ( -2.590 -0.238 -5.330) 5.931 11.157 ( 29.718 25.146 22.738) 45.083 12.457 ( 10.802 7.481 -29.591) 32.377 15.747 ( -11.099 -10.822 -0.391) 15.506 15.764 ( -3.267 -3.259 -1.885) 4.985 16.878 ( -12.279 -12.426 21.015) 27.328 17.611 ( -15.499 -15.504 -9.725) 23.983======================= Grid point 260 (39/81) =======================q-point: ( 0.27 0.07 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.157 ( 1.237 1.116 4.471) 4.771 1.330 ( -10.577 -8.119 -3.019) 13.671 1.721 ( 1.357 2.896 4.015) 5.133 1.796 ( -1.923 -0.782 12.938) 13.103 1.941 ( -0.640 -0.246 -4.045) 4.103 2.597 ( -6.967 -7.169 -18.622) 21.136 2.905 ( 6.782 19.541 5.202) 21.329 3.135 ( 3.623 15.501 -4.312) 16.493 3.826 ( -0.941 -1.142 18.585) 18.643 4.419 ( -9.008 -6.798 -6.287) 12.918 5.327 ( 28.253 17.761 1.028) 33.388 5.448 ( 23.340 14.196 -2.803) 27.461 7.931 ( 0.872 4.641 6.602) 8.117 8.359 ( -6.201 -4.823 1.565) 8.010 8.407 ( -2.272 1.913 -8.200) 8.721 8.814 ( -6.792 -7.925 -9.591) 14.175 9.087 ( -3.862 1.313 12.388) 13.043 9.486 ( -2.654 0.229 -5.420) 6.039 11.823 ( 22.135 16.576 15.970) 31.934 12.671 ( 7.430 4.000 -16.958) 18.941 15.503 ( -6.753 -6.290 1.583) 9.363 15.710 ( -1.377 -1.512 -9.649) 9.863 16.546 ( -11.379 -10.937 19.371) 24.987 17.184 ( -15.347 -14.415 -8.618) 22.750======================= Grid point 261 (40/81) =======================q-point: ( 0.33 0.07 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.063 ( -10.303 -6.818 0.058) 12.354 1.175 ( -0.543 0.488 -6.466) 6.507 1.723 ( -0.016 -1.418 11.658) 11.744 1.800 ( 0.372 2.041 6.319) 6.651 1.917 ( -0.749 -1.726 -2.220) 2.910 2.397 ( -7.242 -6.305 -11.487) 14.972 3.181 ( 2.699 17.852 3.270) 18.349 3.338 ( 0.715 16.140 -3.050) 16.441 3.788 ( -1.509 -0.520 11.276) 11.388 4.195 ( -8.684 -5.250 -4.875) 11.258 5.922 ( 21.925 10.770 -0.214) 24.428 5.959 ( 19.645 9.357 -1.308) 21.799 7.995 ( 2.619 1.621 6.562) 7.249 8.202 ( -4.682 -2.206 6.834) 8.573 8.438 ( 0.161 4.019 -12.687) 13.309 8.658 ( -2.758 -5.606 -9.753) 11.583 9.032 ( -4.154 1.848 12.618) 13.412 9.425 ( -4.462 -0.333 -5.311) 6.944 12.282 ( 14.346 11.239 10.535) 21.050 12.811 ( 4.478 3.391 -9.793) 11.290 15.367 ( -3.524 -3.561 2.936) 5.807 15.656 ( -2.578 -3.119 -11.803) 12.477 16.285 ( -7.018 -7.069 16.289) 19.093 16.795 ( -12.959 -12.207 -6.868) 19.082======================= Grid point 262 (41/81) =======================q-point: ( 0.40 0.07 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.850 ( -6.944 -3.915 3.738) 8.805 1.159 ( -1.487 0.568 -11.188) 11.301 1.721 ( 1.087 -1.243 11.609) 11.726 1.825 ( 0.520 1.385 4.417) 4.658 1.885 ( -0.245 -2.599 -1.120) 2.841 2.239 ( -4.469 -3.535 -6.512) 8.653 3.354 ( -1.798 14.463 2.376) 14.767 3.476 ( -3.175 14.913 -2.500) 15.451 3.774 ( -0.443 0.939 6.026) 6.115 4.024 ( -6.330 -1.610 -3.570) 7.443 6.295 ( 11.567 2.970 -0.548) 11.954 6.297 ( 11.928 3.054 -0.591) 12.327 8.031 ( 4.140 -6.665 8.614) 11.651 8.179 ( -1.069 6.429 4.607) 7.982 8.478 ( -0.465 3.523 -10.490) 11.076 8.595 ( 1.181 -5.187 -9.654) 11.023 8.993 ( -2.825 3.301 10.486) 11.350 9.329 ( -5.543 -0.080 -4.642) 7.230 12.559 ( 6.462 7.308 7.046) 12.033 12.898 ( 1.365 3.530 -5.959) 7.060 15.296 ( -1.468 -2.056 3.325) 4.176 15.562 ( -2.696 -4.516 -8.636) 10.112 16.166 ( -1.491 -2.507 9.972) 10.390 16.503 ( -7.620 -8.511 -4.672) 12.343======================= Grid point 263 (42/81) =======================q-point: ( 0.47 0.07 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.765 ( -0.237 0.410 5.651) 5.671 1.147 ( -0.734 1.271 -12.058) 12.147 1.726 ( 0.895 -1.551 10.567) 10.717 1.842 ( -0.917 1.587 4.676) 5.023 1.864 ( 1.842 -3.190 -1.384) 3.935 2.180 ( 0.164 -0.283 -4.842) 4.853 3.412 ( -6.395 11.076 2.084) 12.958 3.524 ( -7.314 12.668 -2.388) 14.821 3.779 ( -0.453 0.785 4.032) 4.132 3.956 ( -1.691 2.928 -2.733) 4.348 6.407 ( 1.816 -3.146 -0.232) 3.640 6.420 ( 1.934 -3.350 -0.805) 3.951 8.030 ( 4.609 -7.984 9.548) 13.272 8.218 ( -2.972 5.147 3.029) 6.671 8.487 ( -2.517 4.360 -7.247) 8.824 8.581 ( 3.729 -6.459 -10.097) 12.553 8.993 ( -2.147 3.719 7.932) 9.020 9.268 ( -1.651 2.860 -3.997) 5.185 12.654 ( -1.740 3.013 5.836) 6.795 12.929 ( -1.598 2.768 -4.714) 5.695 15.272 ( 0.475 -0.823 3.289) 3.424 15.509 ( 1.509 -2.613 -6.649) 7.302 16.149 ( 0.472 -0.818 6.568) 6.636 16.385 ( 1.722 -2.982 -3.319) 4.782======================= Grid point 274 (43/81) =======================q-point: ( 0.13 0.13 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.103 ( 1.196 2.072 19.929) 20.072 1.597 ( 0.096 0.167 -0.454) 0.493 1.644 ( -0.137 -0.237 -1.419) 1.445 1.857 ( -0.786 -1.362 7.636) 7.797 1.940 ( 1.833 3.175 -4.401) 5.728 2.594 ( 11.281 19.539 9.319) 24.410 2.746 ( -1.424 -2.466 -19.904) 20.106 2.962 ( 6.626 11.476 -9.483) 16.296 3.728 ( 5.747 9.954 19.284) 22.449 4.308 ( 17.146 29.698 -7.463) 35.095 4.806 ( -3.976 -6.887 2.460) 8.324 4.860 ( 6.872 11.903 0.102) 13.745 7.882 ( 2.886 4.999 7.069) 9.127 8.369 ( 2.305 3.992 -13.933) 14.676 8.652 ( -6.202 -10.742 6.516) 14.011 9.041 ( -4.722 -8.178 -4.284) 10.369 9.206 ( -1.830 -3.169 5.610) 6.698 9.554 ( -0.937 -1.624 -5.197) 5.524 11.010 ( 19.924 34.509 23.836) 46.433 12.392 ( 6.604 11.438 -32.241) 34.841 15.776 ( -2.571 -4.452 -0.334) 5.152 15.793 ( -8.521 -14.759 -0.588) 17.052 16.923 ( -8.874 -15.369 21.302) 27.726 17.669 ( -11.088 -19.204 -9.830) 24.256======================= Grid point 275 (44/81) =======================q-point: ( 0.20 0.13 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.148 ( 1.436 1.850 7.902) 8.242 1.404 ( -7.819 -9.647 -3.838) 12.997 1.737 ( 0.926 3.179 3.121) 4.550 1.807 ( -1.479 -2.597 10.194) 10.623 1.952 ( -0.840 -0.552 -1.411) 1.733 2.626 ( -5.112 -7.597 -19.142) 21.220 3.009 ( 8.988 23.909 4.773) 25.985 3.241 ( 6.275 18.561 -5.256) 20.286 3.823 ( 0.559 0.414 20.538) 20.550 4.484 ( -6.014 -6.850 -7.640) 11.893 5.077 ( 21.186 22.017 2.304) 30.642 5.239 ( 16.910 16.993 -3.087) 24.171 7.958 ( 0.763 2.715 7.015) 7.560 8.423 ( -2.667 0.102 -7.380) 7.848 8.449 ( -3.590 -4.151 0.567) 5.518 8.851 ( -6.295 -8.054 -8.907) 13.559 9.160 ( -2.356 0.702 10.821) 11.097 9.524 ( -1.395 -0.383 -4.998) 5.204 11.650 ( 19.218 23.211 17.448) 34.821 12.592 ( 6.535 6.357 -19.365) 21.404 15.543 ( -6.292 -8.815 1.216) 10.898 15.716 ( -1.326 -1.994 -8.382) 8.717 16.605 ( -9.749 -13.967 19.770) 26.095 17.266 ( -12.730 -18.001 -8.918) 23.783======================= Grid point 276 (45/81) =======================q-point: ( 0.27 0.13 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.159 ( -8.691 -7.919 -1.214) 11.820 1.186 ( 0.210 1.044 -3.494) 3.652 1.725 ( -1.652 -1.222 8.363) 8.612 1.791 ( 1.015 -1.231 5.120) 5.363 1.920 ( -1.358 -1.527 1.032) 2.289 2.443 ( -6.169 -7.740 -12.632) 16.047 3.357 ( 2.919 22.833 3.221) 23.243 3.517 ( 2.224 19.233 -3.680) 19.708 3.822 ( -1.183 3.095 13.664) 14.060 4.292 ( -7.611 -4.453 -5.432) 10.357 5.649 ( 21.504 13.390 0.225) 25.334 5.712 ( 18.867 11.292 -1.768) 22.059 7.953 ( -0.128 -4.640 7.951) 9.207 8.304 ( -5.277 2.471 4.907) 7.618 8.446 ( 0.266 -1.678 -11.634) 11.757 8.692 ( -5.120 -2.343 -9.919) 11.406 9.126 ( -3.407 2.202 11.567) 12.258 9.487 ( -2.682 -0.339 -4.884) 5.583 12.155 ( 15.424 16.375 11.886) 25.442 12.762 ( 5.936 5.607 -11.484) 14.090 15.386 ( -3.725 -5.206 2.656) 6.931 15.663 ( -2.178 -3.559 -11.779) 12.496 16.325 ( -7.345 -10.162 17.462) 21.497 16.873 ( -12.031 -15.837 -7.360) 21.207======================= Grid point 277 (46/81) =======================q-point: ( 0.33 0.13 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.935 ( -7.819 -5.542 2.520) 9.910 1.195 ( -1.086 1.546 -10.327) 10.499 1.696 ( 0.026 -1.403 8.243) 8.361 1.791 ( 1.552 -3.267 2.009) 4.137 1.883 ( -1.096 -1.047 4.004) 4.282 2.275 ( -4.745 -5.473 -7.157) 10.183 3.556 ( -1.921 14.639 2.988) 15.064 3.677 ( -0.761 9.431 -1.716) 9.616 3.878 ( -4.239 16.737 6.082) 18.306 4.158 ( -7.255 4.745 -4.075) 9.579 6.072 ( 16.296 3.651 -0.292) 16.703 6.088 ( 14.884 3.067 -0.722) 15.214 7.888 ( 1.923 -9.490 9.279) 13.411 8.292 ( -2.733 7.462 2.593) 8.359 8.427 ( 2.447 -5.416 -9.725) 11.398 8.622 ( -3.748 2.468 -9.395) 10.412 9.090 ( -3.570 3.586 10.364) 11.533 9.418 ( -4.464 -0.552 -4.461) 6.335 12.520 ( 9.289 12.328 7.969) 17.372 12.909 ( 3.410 6.568 -6.957) 10.157 15.296 ( -1.739 -3.352 3.053) 4.856 15.557 ( -3.375 -6.739 -9.040) 11.769 16.164 ( -2.392 -4.526 11.308) 12.413 16.541 ( -8.789 -12.433 -5.208) 16.092======================= Grid point 278 (47/81) =======================q-point: ( 0.40 0.13 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.795 ( -3.510 -1.472 5.722) 6.873 1.187 ( -1.646 2.174 -12.192) 12.493 1.692 ( 1.035 -1.742 6.214) 6.536 1.781 ( 2.290 -4.921 -0.526) 5.453 1.865 ( -0.499 0.213 6.758) 6.780 2.179 ( -1.412 -2.453 -4.399) 5.231 3.619 ( -3.064 7.940 2.148) 8.778 3.707 ( -1.194 1.859 -0.955) 2.407 3.961 ( -9.968 22.170 2.895) 24.480 4.126 ( -8.510 14.598 -2.916) 17.147 6.284 ( 7.865 -4.007 -0.264) 8.831 6.288 ( 8.516 -4.214 -0.491) 9.515 7.846 ( 4.757 -10.136 10.058) 15.051 8.325 ( -1.339 4.605 -1.747) 5.104 8.435 ( 3.642 -4.306 -6.340) 8.486 8.586 ( -3.554 3.126 -6.707) 8.209 9.082 ( -2.539 4.947 7.465) 9.308 9.339 ( -3.616 0.793 -3.672) 5.215 12.719 ( 1.083 8.354 5.972) 10.326 13.001 ( -0.899 6.523 -4.848) 8.177 15.253 ( -0.017 -2.106 2.710) 3.432 15.449 ( -0.096 -6.431 -5.336) 8.357 16.128 ( 0.692 -1.265 5.471) 5.658 16.334 ( -2.296 -7.842 -2.963) 8.692======================= Grid point 290 (48/81) =======================q-point: ( 0.20 0.20 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.187 ( 1.107 1.918 -2.299) 3.192 1.199 ( -5.968 -10.337 -1.594) 12.042 1.750 ( -1.426 -2.470 9.631) 10.044 1.757 ( -0.565 -0.979 1.723) 2.061 1.925 ( -1.059 -1.834 2.509) 3.283 2.458 ( -4.966 -8.602 -12.962) 16.330 3.465 ( 11.113 19.249 2.586) 22.377 3.589 ( 6.809 11.793 -1.312) 13.680 3.866 ( 4.198 7.272 12.516) 15.071 4.344 ( -3.022 -5.234 -5.711) 8.315 5.512 ( 11.391 19.730 0.505) 22.788 5.590 ( 9.633 16.684 -1.993) 19.368 7.927 ( -3.132 -5.424 8.290) 10.390 8.376 ( 0.120 0.207 5.177) 5.183 8.426 ( -1.927 -3.338 -11.990) 12.594 8.735 ( -1.802 -3.121 -9.820) 10.460 9.172 ( 0.129 0.223 10.751) 10.754 9.508 ( -0.724 -1.254 -4.512) 4.739 12.098 ( 12.075 20.914 12.384) 27.139 12.735 ( 4.586 7.943 -12.159) 15.230 15.392 ( -3.502 -6.066 2.565) 7.459 15.664 ( -2.137 -3.701 -11.682) 12.439 16.337 ( -6.723 -11.644 17.814) 22.318 16.898 ( -10.316 -17.868 -7.518) 21.959======================= Grid point 291 (49/81) =======================q-point: ( 0.27 0.20 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.997 ( -6.273 -7.402 1.762) 9.861 1.221 ( 0.343 2.052 -9.504) 9.729 1.696 ( -1.857 -1.653 5.446) 5.987 1.732 ( 0.562 -4.050 2.115) 4.604 1.888 ( -0.950 -1.455 5.984) 6.231 2.294 ( -4.412 -6.756 -7.506) 11.020 3.666 ( -0.747 2.723 4.173) 5.038 3.730 ( 1.960 6.047 0.779) 6.405 4.137 ( 3.568 24.061 2.581) 24.461 4.335 ( -0.758 11.594 -3.723) 12.201 5.854 ( 11.992 6.567 0.078) 13.673 5.888 ( 10.787 5.663 -0.965) 12.221 7.793 ( -2.335 -9.060 9.624) 13.423 8.333 ( -1.621 -6.173 -11.117) 12.819 8.412 ( -0.114 5.042 3.483) 6.129 8.698 ( -2.053 0.942 -9.029) 9.307 9.168 ( -1.534 1.883 9.500) 9.806 9.467 ( -2.362 -1.760 -3.956) 4.932 12.490 ( 10.493 16.390 8.547) 21.255 12.911 ( 5.227 9.020 -7.638) 12.924 15.292 ( -2.164 -4.087 2.911) 5.465 15.549 ( -4.163 -7.701 -9.230) 12.721 16.160 ( -3.112 -5.623 12.054) 13.660 16.560 ( -8.910 -14.529 -5.498) 17.908======================= Grid point 292 (50/81) =======================q-point: ( 0.33 0.20 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.844 ( -4.438 -3.367 5.558) 7.869 1.239 ( -1.040 2.817 -12.351) 12.710 1.658 ( 0.103 -2.528 2.740) 3.729 1.698 ( 1.027 -5.003 0.295) 5.116 1.868 ( -0.205 -0.529 8.389) 8.408 2.178 ( -2.251 -4.081 -4.260) 6.314 3.670 ( 0.061 0.592 2.507) 2.576 3.735 ( -1.864 -1.085 -0.080) 2.158 4.390 ( -6.022 28.503 1.165) 29.156 4.485 ( -5.997 24.568 -2.144) 25.381 6.060 ( 10.525 -5.083 -0.032) 11.688 6.072 ( 9.683 -4.894 -0.399) 10.857 7.689 ( 1.307 -9.273 10.591) 14.137 8.265 ( 1.455 -6.670 -11.597) 13.458 8.466 ( -0.590 6.320 2.449) 6.804 8.665 ( -2.818 0.975 -6.358) 7.022 9.167 ( -1.673 3.723 6.921) 8.035 9.397 ( -3.152 -1.610 -3.043) 4.668 12.776 ( 4.717 12.445 6.297) 14.723 13.076 ( 2.025 9.450 -5.227) 10.988 15.232 ( -0.580 -2.980 2.160) 3.726 15.393 ( -2.704 -8.816 -4.493) 10.258 16.103 ( 0.236 -1.698 5.265) 5.537 16.308 ( -5.051 -10.163 -3.018) 11.743======================= Grid point 293 (51/81) =======================q-point: ( 0.40 0.20 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.786 ( -0.216 0.374 7.412) 7.425 1.244 ( -1.867 3.234 -12.774) 13.309 1.648 ( 1.459 -2.526 1.732) 3.393 1.678 ( 2.710 -4.694 -0.393) 5.435 1.865 ( 0.094 -0.163 8.805) 8.807 2.137 ( 0.981 -1.700 -3.247) 3.794 3.686 ( -0.310 0.537 0.934) 1.121 3.695 ( 0.618 -1.071 0.684) 1.413 4.484 ( -15.503 26.852 0.980) 31.021 4.563 ( -14.357 24.867 -1.841) 28.772 6.125 ( 6.664 -11.542 -0.054) 13.328 6.132 ( 6.259 -10.842 -0.217) 12.521 7.653 ( 4.736 -8.202 10.969) 14.492 8.245 ( 3.603 -6.240 -11.808) 13.833 8.500 ( -2.871 4.972 1.625) 5.966 8.637 ( -1.052 1.822 -4.448) 4.920 9.176 ( -2.341 4.054 5.111) 6.931 9.352 ( -0.215 0.372 -2.311) 2.350 12.884 ( -4.267 7.391 5.583) 10.199 13.147 ( -4.122 7.140 -4.487) 9.386 15.212 ( 1.095 -1.897 1.479) 2.643 15.317 ( 3.458 -5.989 -2.655) 7.408 16.109 ( 0.504 -0.873 2.283) 2.495 16.199 ( 2.886 -4.998 -1.278) 5.911======================= Grid point 307 (52/81) =======================q-point: ( 0.27 0.27 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.869 ( -2.926 -5.069 5.483) 8.020 1.266 ( 1.287 2.230 -12.504) 12.766 1.645 ( -1.967 -3.407 0.573) 3.976 1.659 ( -1.510 -2.616 1.529) 3.386 1.867 ( -0.337 -0.584 9.038) 9.063 2.177 ( -2.658 -4.604 -4.235) 6.797 3.670 ( -0.205 -0.355 2.791) 2.821 3.745 ( -1.370 -2.374 -0.249) 2.752 4.620 ( 12.632 21.880 0.790) 25.277 4.694 ( 11.333 19.629 -1.828) 22.740 5.913 ( -0.333 -0.577 0.259) 0.715 5.936 ( -0.454 -0.787 -0.499) 1.037 7.628 ( -3.852 -6.672 10.798) 13.265 8.216 ( -2.661 -4.610 -11.748) 12.897 8.506 ( 2.217 3.841 2.158) 4.932 8.696 ( -0.680 -1.178 -6.170) 6.319 9.203 ( 0.943 1.634 6.580) 6.846 9.416 ( -1.787 -3.096 -2.679) 4.468 12.799 ( 7.688 13.316 6.454) 16.675 13.108 ( 5.522 9.564 -5.429) 12.306 15.220 ( -1.692 -2.931 1.983) 3.922 15.372 ( -5.110 -8.851 -4.271) 11.077 16.092 ( -0.912 -1.580 5.348) 5.651 16.301 ( -6.089 -10.547 -3.117) 12.571======================= Grid point 308 (53/81) =======================q-point: ( 0.33 0.27 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.798 ( -1.304 -1.313 8.471) 8.671 1.303 ( -0.488 3.128 -13.597) 13.961 1.597 ( 0.588 -2.901 0.153) 2.963 1.611 ( -0.122 -3.494 -0.316) 3.510 1.862 ( 0.040 -0.104 9.414) 9.415 2.112 ( -0.573 -2.296 -2.753) 3.630 3.670 ( 0.624 -0.174 1.263) 1.419 3.696 ( -1.163 -1.886 0.247) 2.229 4.964 ( -3.937 27.192 0.408) 27.479 5.017 ( -3.682 26.032 -1.521) 26.335 5.863 ( 4.972 -14.176 0.534) 15.032 5.884 ( 4.591 -13.615 -0.221) 14.369 7.535 ( 0.428 -5.412 11.523) 12.738 8.154 ( 0.525 -3.872 -12.168) 12.780 8.568 ( 0.290 3.796 0.577) 3.850 8.661 ( -1.334 -1.114 -3.433) 3.848 9.237 ( -0.104 3.207 3.811) 4.982 9.354 ( -1.320 -2.493 -1.099) 3.028 12.996 ( 1.306 8.322 5.569) 10.098 13.259 ( 0.635 7.503 -4.551) 8.798 15.179 ( 0.161 -2.000 0.550) 2.080 15.229 ( -1.205 -6.529 -1.403) 6.786 16.084 ( 1.122 -0.397 1.498) 1.914 16.144 ( -2.327 -5.723 -0.810) 6.231======================= Grid point 323 (54/81) =======================q-point: ( 0.33 0.33 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.786 ( -0.000 -0.000 9.745) 9.745 1.342 ( -0.000 -0.000 -14.766) 14.766 1.567 ( -0.160 -0.277 -0.067) 0.327 1.567 ( 0.160 0.277 -0.067) 0.327 1.861 ( -0.000 -0.000 9.264) 9.264 2.088 ( -0.000 -0.000 -2.288) 2.288 3.671 ( -0.248 -0.429 0.654) 0.820 3.671 ( 0.248 0.429 0.654) 0.820 5.427 ( -2.945 -5.102 -2.535) 6.413 5.427 ( 2.945 5.101 -2.535) 6.413 5.568 ( -2.578 -4.465 2.230) 5.618 5.568 ( 2.578 4.465 2.230) 5.618 7.479 ( -0.000 -0.000 11.883) 11.883 8.114 ( -0.000 -0.000 -12.409) 12.409 8.627 ( -1.098 -1.902 -1.301) 2.552 8.627 ( 1.098 1.902 -1.301) 2.552 9.299 ( -1.447 -2.506 1.219) 3.140 9.299 ( 1.447 2.506 1.219) 3.140 13.084 ( -0.000 -0.000 5.420) 5.420 13.342 ( -0.000 -0.000 -4.457) 4.457 15.158 ( -0.077 -0.134 -0.341) 0.375 15.158 ( 0.077 0.134 -0.341) 0.375 16.083 ( -0.251 -0.435 0.257) 0.564 16.083 ( 0.251 0.435 0.257) 0.564======================= Grid point 482 (55/81) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.475 ( 0.000 0.000 -10.799) 10.799 0.475 ( -0.000 -0.000 -10.799) 10.799 0.475 ( 0.000 -0.000 10.799) 10.799 0.475 ( 0.000 -0.000 10.799) 10.799 2.280 ( 0.000 0.000 -52.351) 52.351 2.280 ( 0.000 -0.000 52.351) 52.351 2.417 ( 0.000 0.000 -8.584) 8.584 2.417 ( 0.000 -0.000 -8.584) 8.584 2.417 ( 0.000 -0.000 8.584) 8.584 2.417 ( 0.000 0.000 8.584) 8.584 5.578 ( 0.000 0.000 -21.554) 21.554 5.578 ( -0.000 0.000 21.554) 21.554 7.839 ( 0.000 -0.000 -13.897) 13.897 7.839 ( -0.000 0.000 -13.897) 13.897 7.839 ( 0.000 -0.000 13.897) 13.897 7.839 ( 0.000 0.000 13.897) 13.897 9.551 ( 0.000 -0.000 -10.402) 10.402 9.551 ( -0.000 -0.000 -10.402) 10.402 9.551 ( 0.000 0.000 10.402) 10.402 9.551 ( -0.000 0.000 10.402) 10.402 17.232 ( 0.000 0.000 -5.188) 5.188 17.232 ( 0.000 -0.000 5.188) 5.188 18.646 ( 0.000 0.000 -5.124) 5.124 18.646 ( 0.000 0.000 5.124) 5.124======================= Grid point 484 (56/81) =======================q-point: ( 0.07 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.765 ( 19.245 11.111 -8.712) 23.869 0.765 ( 19.245 11.111 8.712) 23.869 1.068 ( 30.204 17.438 -9.851) 36.241 1.068 ( 30.204 17.438 9.851) 36.241 2.304 ( 1.656 0.956 -45.931) 45.971 2.304 ( 1.656 0.956 45.931) 45.971 2.427 ( 0.958 0.553 -8.938) 9.006 2.427 ( 0.958 0.553 8.938) 9.006 2.521 ( 10.655 6.152 -8.161) 14.764 2.521 ( 10.655 6.152 8.161) 14.764 5.367 ( -12.193 -7.040 -12.435) 18.784 5.367 ( -12.193 -7.040 12.435) 18.784 7.864 ( 2.087 1.205 -13.792) 14.001 7.864 ( 2.087 1.205 13.792) 14.001 8.653 ( 46.549 26.875 -30.517) 61.810 8.653 ( 46.549 26.875 30.517) 61.810 9.526 ( -2.057 -1.188 -10.402) 10.670 9.526 ( -2.057 -1.188 10.402) 10.670 9.623 ( 11.522 6.652 -2.385) 13.517 9.623 ( 11.522 6.652 2.385) 13.517 16.964 ( -21.144 -12.207 -1.173) 24.443 16.964 ( -21.144 -12.207 1.173) 24.443 18.392 ( -17.319 -9.999 -16.336) 25.823 18.392 ( -17.319 -9.999 16.336) 25.823======================= Grid point 486 (57/81) =======================q-point: ( 0.13 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.222 ( 18.188 10.501 -8.805) 22.773 1.222 ( 18.188 10.501 8.805) 22.773 1.505 ( 6.660 3.845 -15.464) 17.270 1.505 ( 6.660 3.845 15.464) 17.270 2.322 ( -0.457 -0.264 -31.131) 31.135 2.322 ( -0.457 -0.264 31.131) 31.135 2.472 ( 3.120 1.801 -9.786) 10.428 2.472 ( 3.120 1.801 9.786) 10.428 3.034 ( 32.126 18.548 -5.591) 37.515 3.034 ( 32.126 18.548 5.591) 37.515 5.101 ( -10.555 -6.094 -8.051) 14.607 5.101 ( -10.555 -6.094 8.051) 14.607 7.930 ( 3.325 1.919 -13.550) 14.083 7.930 ( 3.325 1.919 13.550) 14.083 9.099 ( -1.632 -0.942 -6.611) 6.874 9.099 ( -1.632 -0.942 6.611) 6.874 9.461 ( -3.293 -1.901 -10.274) 10.955 9.461 ( -3.293 -1.901 10.274) 10.955 10.432 ( 46.033 26.577 -47.099) 71.019 10.432 ( 46.033 26.577 47.099) 71.019 16.396 ( -23.914 -13.807 -4.804) 28.029 16.396 ( -23.914 -13.807 4.804) 28.029 17.976 ( -17.568 -10.143 -21.761) 29.749 17.976 ( -17.568 -10.143 21.761) 29.749======================= Grid point 488 (58/81) =======================q-point: ( 0.20 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.504 ( -4.508 -2.603 -13.863) 14.808 1.504 ( -4.508 -2.603 13.863) 14.808 1.575 ( 11.450 6.611 -9.124) 16.064 1.575 ( 11.450 6.611 9.124) 16.064 2.288 ( -2.247 -1.297 -26.242) 26.370 2.288 ( -2.247 -1.297 26.242) 26.370 2.589 ( 7.133 4.118 -9.880) 12.862 2.589 ( 7.133 4.118 9.880) 12.862 3.839 ( 32.056 18.507 -10.226) 38.401 3.839 ( 32.056 18.507 10.226) 38.401 4.892 ( -5.455 -3.149 -3.962) 7.441 4.892 ( -5.455 -3.149 3.962) 7.441 8.005 ( 2.841 1.640 -13.104) 13.509 8.005 ( 2.841 1.640 13.104) 13.509 8.947 ( -9.240 -5.335 -11.316) 15.553 8.947 ( -9.240 -5.335 11.316) 15.553 9.385 ( -2.925 -1.689 -10.068) 10.620 9.385 ( -2.925 -1.689 10.068) 10.620 11.374 ( 33.224 19.182 -41.749) 56.699 11.374 ( 33.224 19.182 41.749) 56.699 15.928 ( -15.552 -8.979 -2.926) 18.195 15.928 ( -15.552 -8.979 2.926) 18.195 17.566 ( -17.526 -10.119 -20.316) 28.676 17.566 ( -17.526 -10.119 20.316) 28.676======================= Grid point 490 (59/81) =======================q-point: ( 0.27 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.353 ( -7.612 -4.395 -8.123) 11.968 1.353 ( -7.612 -4.395 8.123) 11.968 1.760 ( 4.835 2.792 -7.477) 9.332 1.760 ( 4.835 2.792 7.477) 9.332 2.223 ( -3.242 -1.872 -23.345) 23.643 2.223 ( -3.242 -1.872 23.345) 23.643 2.798 ( 10.090 5.826 -7.852) 14.050 2.798 ( 10.090 5.826 7.852) 14.050 4.249 ( 0.304 0.175 -17.724) 17.727 4.249 ( 0.304 0.175 17.724) 17.727 5.070 ( 22.725 13.120 -5.516) 26.814 5.070 ( 22.725 13.120 5.516) 26.814 8.059 ( 1.913 1.104 -12.269) 12.466 8.059 ( 1.913 1.104 12.269) 12.466 8.715 ( -9.818 -5.669 -12.038) 16.536 8.715 ( -9.818 -5.669 12.038) 16.536 9.328 ( -2.077 -1.199 -10.207) 10.485 9.328 ( -2.077 -1.199 10.207) 10.485 12.004 ( 21.294 12.294 -29.126) 38.117 12.004 ( 21.294 12.294 29.126) 38.117 15.658 ( -8.119 -4.688 -2.147) 9.618 15.658 ( -8.119 -4.688 2.147) 9.618 17.159 ( -16.982 -9.805 -17.832) 26.505 17.159 ( -16.982 -9.805 17.832) 26.505======================= Grid point 492 (60/81) =======================q-point: ( 0.33 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.171 ( -7.558 -4.364 -1.483) 8.853 1.171 ( -7.558 -4.364 1.483) 8.853 1.829 ( 1.583 0.914 -5.220) 5.531 1.829 ( 1.583 0.914 5.220) 5.531 2.142 ( -3.452 -1.993 -19.321) 19.728 2.142 ( -3.452 -1.993 19.321) 19.728 3.033 ( 9.425 5.442 -5.342) 12.124 3.033 ( 9.425 5.442 5.342) 12.124 4.119 ( -7.562 -4.366 -13.180) 15.810 4.119 ( -7.562 -4.366 13.180) 15.810 5.676 ( 24.902 14.377 -2.143) 28.835 5.676 ( 24.902 14.377 2.143) 28.835 8.109 ( 2.611 1.508 -11.164) 11.564 8.109 ( 2.611 1.508 11.164) 11.564 8.515 ( -6.772 -3.910 -12.491) 14.736 8.515 ( -6.772 -3.910 12.491) 14.736 9.276 ( -2.640 -1.524 -10.379) 10.817 9.276 ( -2.640 -1.524 10.379) 10.817 12.402 ( 13.183 7.611 -18.647) 24.071 12.402 ( 13.183 7.611 18.647) 24.071 15.520 ( -4.203 -2.427 -5.902) 7.641 15.520 ( -4.203 -2.427 5.902) 7.641 16.783 ( -14.708 -8.492 -14.885) 22.584 16.783 ( -14.708 -8.492 14.885) 22.584======================= Grid point 494 (61/81) =======================q-point: ( 0.40 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.015 ( -5.433 -3.137 -4.972) 8.005 1.015 ( -5.433 -3.137 4.972) 8.005 1.850 ( 0.442 0.255 -3.452) 3.489 1.850 ( 0.442 0.255 3.452) 3.489 2.068 ( -2.696 -1.556 -14.627) 14.954 2.068 ( -2.696 -1.556 14.627) 14.954 3.221 ( 6.409 3.700 -3.625) 8.241 3.221 ( 6.409 3.700 3.625) 8.241 3.960 ( -5.520 -3.187 -8.712) 10.795 3.960 ( -5.520 -3.187 8.712) 10.795 6.161 ( 15.876 9.166 -0.462) 18.338 6.161 ( 15.876 9.166 0.462) 18.338 8.185 ( 3.711 2.143 -9.665) 10.572 8.185 ( 3.711 2.143 9.665) 10.572 8.408 ( -2.415 -1.394 -13.361) 13.649 8.408 ( -2.415 -1.394 13.361) 13.649 9.201 ( -3.579 -2.066 -9.634) 10.483 9.201 ( -3.579 -2.066 9.634) 10.483 12.640 ( 7.396 4.270 -11.549) 14.364 12.640 ( 7.396 4.270 11.549) 14.364 15.441 ( -2.722 -1.572 -7.102) 7.767 15.441 ( -2.722 -1.572 7.102) 7.767 16.489 ( -9.993 -5.770 -11.085) 16.001 16.489 ( -9.993 -5.770 11.085) 16.001======================= Grid point 496 (62/81) =======================q-point: ( 0.47 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.927 ( -1.973 -1.139 -8.720) 9.012 0.927 ( -1.973 -1.139 8.720) 9.012 1.856 ( 0.086 0.049 -2.331) 2.333 1.856 ( 0.086 0.049 2.331) 2.333 2.023 ( -1.029 -0.594 -11.294) 11.356 2.023 ( -1.029 -0.594 11.294) 11.356 3.324 ( 2.260 1.305 -2.795) 3.824 3.324 ( 2.260 1.305 2.795) 3.824 3.872 ( -1.930 -1.114 -4.998) 5.472 3.872 ( -1.930 -1.114 4.998) 5.472 6.408 ( 5.200 3.002 -0.277) 6.011 6.408 ( 5.200 3.002 0.277) 6.011 8.261 ( 2.074 1.198 -7.441) 7.817 8.261 ( 2.074 1.198 7.441) 7.817 8.384 ( -0.151 -0.087 -14.151) 14.152 8.384 ( -0.151 -0.087 14.151) 14.152 9.128 ( -1.989 -1.148 -7.700) 8.035 9.128 ( -1.989 -1.148 7.700) 8.035 12.755 ( 2.441 1.410 -7.913) 8.400 12.755 ( 2.441 1.410 7.913) 8.400 15.393 ( -1.198 -0.692 -6.676) 6.818 15.393 ( -1.198 -0.692 6.676) 6.818 16.329 ( -3.453 -1.994 -7.320) 8.336 16.329 ( -3.453 -1.994 7.320) 8.336======================= Grid point 514 (63/81) =======================q-point: ( 0.07 0.07 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.126 ( 11.964 20.723 -8.634) 25.439 1.126 ( 11.964 20.723 8.634) 25.439 1.438 ( 7.181 12.438 -14.314) 20.277 1.438 ( 7.181 12.438 14.314) 20.277 2.322 ( 0.099 0.171 -33.722) 33.722 2.322 ( 0.099 0.171 33.722) 33.722 2.459 ( 1.621 2.808 -9.898) 10.416 2.459 ( 1.621 2.808 9.898) 10.416 2.839 ( 15.421 26.710 -5.237) 31.284 2.839 ( 15.421 26.710 5.237) 31.284 5.168 ( -6.371 -11.034 -8.845) 15.511 5.168 ( -6.371 -11.034 8.845) 15.511 7.912 ( 1.992 3.449 -13.523) 14.097 7.912 ( 1.992 3.449 13.523) 14.097 9.093 ( 2.939 5.091 -0.547) 5.904 9.093 ( 2.939 5.091 0.547) 5.904 9.488 ( -1.479 -2.562 -9.945) 10.376 9.488 ( -1.479 -2.562 9.945) 10.376 10.133 ( 25.724 44.555 -42.053) 66.448 10.133 ( 25.724 44.555 42.053) 66.448 16.551 ( -14.452 -25.031 -3.913) 29.167 16.551 ( -14.452 -25.031 3.913) 29.167 18.086 ( -10.257 -17.766 -21.457) 29.686 18.086 ( -10.257 -17.766 21.457) 29.686======================= Grid point 516 (64/81) =======================q-point: ( 0.13 0.07 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.500 ( 6.509 10.654 -7.521) 14.575 1.500 ( 6.509 10.654 7.521) 14.575 1.534 ( 1.651 2.451 -11.447) 11.822 1.534 ( 1.651 2.451 11.447) 11.822 2.304 ( -1.260 -1.486 -26.831) 26.902 2.304 ( -1.260 -1.486 26.831) 26.902 2.558 ( 4.287 7.383 -10.478) 13.516 2.558 ( 4.287 7.383 10.478) 13.516 3.533 ( 27.117 28.571 -7.415) 40.083 3.533 ( 27.117 28.571 7.415) 40.083 4.950 ( -6.565 -7.922 -5.739) 11.780 4.950 ( -6.565 -7.922 5.739) 11.780 7.994 ( 2.427 4.230 -13.099) 13.977 7.994 ( 2.427 4.230 13.099) 13.977 9.018 ( -6.067 -6.932 -9.874) 13.504 9.018 ( -6.067 -6.932 9.874) 13.504 9.427 ( -2.797 -1.411 -9.787) 10.276 9.427 ( -2.797 -1.411 9.787) 10.276 11.057 ( 29.437 31.777 -45.836) 63.065 11.057 ( 29.437 31.777 45.836) 63.065 16.071 ( -14.191 -16.394 -4.285) 22.102 16.071 ( -14.191 -16.394 4.285) 22.102 17.709 ( -13.240 -15.492 -21.073) 29.315 17.709 ( -13.240 -15.492 21.073) 29.315======================= Grid point 518 (65/81) =======================q-point: ( 0.20 0.07 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.419 ( -5.450 -5.336 -10.780) 13.205 1.419 ( -5.450 -5.336 10.780) 13.205 1.736 ( 3.799 7.171 -7.739) 11.214 1.736 ( 3.799 7.171 7.739) 11.214 2.253 ( -2.419 -2.116 -23.958) 24.172 2.253 ( -2.419 -2.116 23.958) 24.172 2.763 ( 6.419 13.595 -8.720) 17.380 2.763 ( 6.419 13.595 8.720) 17.380 4.170 ( 13.777 10.752 -16.499) 24.034 4.170 ( 13.777 10.752 16.499) 24.034 4.889 ( 8.533 5.487 -4.252) 11.000 4.889 ( 8.533 5.487 4.252) 11.000 8.070 ( 0.994 4.500 -12.509) 13.331 8.070 ( 0.994 4.500 12.509) 13.331 8.803 ( -8.524 -8.445 -11.464) 16.595 8.803 ( -8.524 -8.445 11.464) 16.595 9.370 ( -2.809 0.032 -9.798) 10.193 9.370 ( -2.809 0.032 9.798) 10.193 11.764 ( 22.406 18.325 -34.144) 44.763 11.764 ( 22.406 18.325 34.144) 44.763 15.743 ( -8.866 -8.641 -0.256) 12.383 15.743 ( -8.866 -8.641 0.256) 12.383 17.313 ( -14.334 -14.397 -18.859) 27.720 17.313 ( -14.334 -14.397 18.859) 27.720======================= Grid point 520 (66/81) =======================q-point: ( 0.27 0.07 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.251 ( -6.926 -5.381 -4.387) 9.807 1.251 ( -6.926 -5.381 4.387) 9.807 1.817 ( 1.159 1.741 -5.367) 5.760 1.817 ( 1.159 1.741 5.367) 5.760 2.181 ( -3.137 -2.094 -20.435) 20.781 2.181 ( -3.137 -2.094 20.435) 20.781 3.027 ( 5.192 16.773 -6.005) 18.556 3.027 ( 5.192 16.773 6.005) 18.556 4.193 ( -5.758 -4.665 -15.390) 17.081 4.193 ( -5.758 -4.665 15.390) 17.081 5.377 ( 25.406 15.771 -3.522) 30.110 5.377 ( 25.406 15.771 3.522) 30.110 8.123 ( 0.145 4.504 -11.661) 12.501 8.123 ( 0.145 4.504 11.661) 12.501 8.577 ( -7.319 -7.268 -11.803) 15.675 8.577 ( -7.319 -7.268 11.803) 15.675 9.325 ( -3.033 0.656 -10.009) 10.479 9.325 ( -3.033 0.656 10.009) 10.479 12.240 ( 15.572 10.930 -22.651) 29.581 12.240 ( 15.572 10.930 22.651) 29.581 15.564 ( -4.698 -4.436 -4.644) 7.957 15.564 ( -4.698 -4.436 4.644) 7.957 16.925 ( -13.617 -12.882 -16.186) 24.766 16.925 ( -13.617 -12.882 16.186) 24.766======================= Grid point 522 (67/81) =======================q-point: ( 0.33 0.07 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.085 ( -6.232 -3.844 -2.429) 7.714 1.085 ( -6.232 -3.844 2.429) 7.714 1.833 ( 0.708 -1.076 -3.675) 3.894 1.833 ( 0.708 -1.076 3.675) 3.894 2.107 ( -3.087 -1.463 -15.735) 16.102 2.107 ( -3.087 -1.463 15.735) 16.102 3.262 ( 1.741 16.633 -4.124) 17.225 3.262 ( 1.741 16.633 4.124) 17.225 4.031 ( -6.393 -3.751 -10.781) 13.083 4.031 ( -6.393 -3.751 10.781) 13.083 5.931 ( 20.895 10.208 -1.102) 23.282 5.931 ( 20.895 10.208 1.102) 23.282 8.176 ( 1.384 3.454 -10.444) 11.087 8.176 ( 1.384 3.454 10.444) 11.087 8.421 ( -3.505 -4.161 -11.679) 12.884 8.421 ( -3.505 -4.161 11.679) 12.884 9.267 ( -4.306 0.518 -9.790) 10.708 9.267 ( -4.306 0.518 9.790) 10.708 12.552 ( 9.615 7.459 -14.220) 18.716 12.552 ( 9.615 7.459 14.220) 18.716 15.465 ( -2.713 -3.017 -6.830) 7.945 15.465 ( -2.713 -3.017 6.830) 7.945 16.590 ( -10.605 -10.165 -12.776) 19.469 16.590 ( -10.605 -10.165 12.776) 19.469======================= Grid point 524 (68/81) =======================q-point: ( 0.40 0.07 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.966 ( -3.892 -1.505 -7.526) 8.605 0.966 ( -3.892 -1.505 7.526) 8.605 1.829 ( 1.088 -2.475 -2.691) 3.815 1.829 ( 1.088 -2.475 2.691) 3.815 2.050 ( -2.123 -0.330 -11.428) 11.628 2.050 ( -2.123 -0.330 11.428) 11.628 3.415 ( -2.411 14.369 -3.213) 14.920 3.415 ( -2.411 14.369 3.213) 14.920 3.914 ( -4.147 -0.560 -6.761) 7.952 3.914 ( -4.147 -0.560 6.761) 7.952 6.288 ( 11.767 3.113 -0.089) 12.173 6.288 ( 11.767 3.113 0.089) 12.173 8.232 ( 2.927 -0.784 -7.869) 8.433 8.232 ( 2.927 -0.784 7.869) 8.433 8.371 ( -0.486 0.404 -8.378) 8.402 8.371 ( -0.486 0.404 8.378) 8.402 9.192 ( -4.589 1.106 -8.431) 9.662 9.192 ( -4.589 1.106 8.431) 9.662 12.736 ( 3.941 5.441 -9.111) 11.320 12.736 ( 3.941 5.441 9.111) 11.320 15.399 ( -1.458 -2.607 -6.664) 7.303 15.399 ( -1.458 -2.607 6.664) 7.303 16.364 ( -5.243 -6.234 -8.572) 11.825 16.364 ( -5.243 -6.234 8.572) 11.825======================= Grid point 526 (69/81) =======================q-point: ( 0.47 0.07 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.924 ( -0.498 0.862 -9.472) 9.524 0.924 ( -0.498 0.862 9.472) 9.524 1.826 ( 1.599 -2.769 -2.292) 3.935 1.826 ( 1.599 -2.769 2.292) 3.935 2.029 ( -0.496 0.859 -9.669) 9.720 2.029 ( -0.496 0.859 9.670) 9.720 3.466 ( -6.629 11.482 -2.989) 13.591 3.466 ( -6.629 11.482 2.989) 13.591 3.876 ( -1.285 2.225 -4.794) 5.439 3.876 ( -1.285 2.225 4.794) 5.439 6.407 ( 1.834 -3.176 -0.305) 3.680 6.407 ( 1.834 -3.176 0.305) 3.680 8.254 ( 2.489 -4.310 -6.539) 8.218 8.254 ( 2.489 -4.310 6.539) 8.218 8.377 ( -1.127 1.952 -1.436) 2.673 8.377 ( -1.127 1.952 1.436) 2.673 9.153 ( -1.823 3.158 -7.022) 7.912 9.153 ( -1.823 3.158 7.022) 7.912 12.799 ( -1.672 2.896 -7.378) 8.101 12.799 ( -1.672 2.896 7.378) 8.101 15.371 ( 0.852 -1.477 -6.117) 6.351 15.371 ( 0.852 -1.477 6.117) 6.351 16.286 ( 1.240 -2.148 -6.088) 6.574 16.286 ( 1.240 -2.148 6.088) 6.574======================= Grid point 548 (70/81) =======================q-point: ( 0.13 0.13 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.439 ( -3.447 -5.970 -11.769) 13.640 1.439 ( -3.447 -5.970 11.769) 13.640 1.745 ( 4.170 7.223 -7.480) 11.203 1.745 ( 4.170 7.223 7.480) 11.203 2.263 ( -1.441 -2.495 -23.713) 23.887 2.263 ( -1.441 -2.495 23.713) 23.887 2.789 ( 8.686 15.045 -8.934) 19.535 2.789 ( 8.686 15.045 8.934) 19.535 4.081 ( 12.071 20.908 -14.430) 28.126 4.081 ( 12.071 20.908 14.430) 28.126 4.849 ( 1.015 1.759 -1.357) 2.442 4.849 ( 1.015 1.759 1.357) 2.442 8.088 ( 2.617 4.533 -12.452) 13.508 8.088 ( 2.617 4.533 12.452) 13.508 8.838 ( -5.880 -10.185 -10.924) 16.051 8.838 ( -5.880 -10.185 10.924) 16.051 9.400 ( -0.740 -1.282 -9.408) 9.524 9.400 ( -0.740 -1.282 9.408) 9.524 11.648 ( 14.940 25.877 -36.132) 46.886 11.648 ( 14.940 25.877 36.132) 46.886 15.779 ( -6.828 -11.827 -0.548) 13.668 15.779 ( -6.828 -11.827 0.548) 13.668 17.366 ( -10.340 -17.909 -19.222) 28.234 17.366 ( -10.340 -17.909 19.222) 28.234======================= Grid point 550 (71/81) =======================q-point: ( 0.20 0.13 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.298 ( -5.080 -6.390 -6.290) 10.305 1.298 ( -5.080 -6.390 6.290) 10.305 1.819 ( 0.462 1.042 -4.474) 4.617 1.819 ( 0.462 1.042 4.474) 4.617 2.205 ( -2.191 -2.525 -20.205) 20.480 2.205 ( -2.191 -2.525 20.205) 20.480 3.126 ( 7.563 20.756 -5.974) 22.885 3.126 ( 7.563 20.756 5.974) 22.885 4.224 ( -2.456 -3.116 -17.062) 17.518 4.224 ( -2.456 -3.116 17.062) 17.518 5.155 ( 18.012 18.413 -4.605) 26.166 5.155 ( 18.012 18.413 4.605) 26.166 8.159 ( 0.714 3.178 -12.071) 12.503 8.159 ( 0.714 3.178 12.071) 12.503 8.630 ( -6.684 -7.700 -11.011) 15.007 8.630 ( -6.684 -7.700 11.011) 15.007 9.375 ( -1.608 0.259 -9.202) 9.345 9.375 ( -1.608 0.259 9.202) 9.345 12.108 ( 13.687 15.833 -25.117) 32.694 12.108 ( 13.687 15.833 25.117) 32.694 15.591 ( -4.493 -6.312 -3.832) 8.644 15.591 ( -4.493 -6.312 3.832) 8.644 16.998 ( -11.432 -16.235 -16.829) 26.029 16.998 ( -11.432 -16.235 16.829) 26.029======================= Grid point 552 (72/81) =======================q-point: ( 0.27 0.13 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.146 ( -5.399 -4.734 -0.456) 7.195 1.146 ( -5.399 -4.734 0.456) 7.195 1.810 ( -0.171 -2.256 -2.740) 3.553 1.810 ( -0.171 -2.256 2.740) 3.553 2.139 ( -2.532 -2.101 -15.684) 16.026 2.139 ( -2.532 -2.101 15.684) 16.026 3.436 ( 2.595 21.309 -4.111) 21.857 3.436 ( 2.595 21.309 4.111) 21.857 4.106 ( -5.417 -2.329 -12.360) 13.695 4.106 ( -5.417 -2.329 12.360) 13.695 5.671 ( 20.257 12.517 -1.861) 23.885 5.671 ( 20.257 12.517 1.861) 23.885 8.171 ( 0.023 -2.067 -12.419) 12.590 8.171 ( 0.023 -2.067 12.419) 12.590 8.478 ( -5.061 -0.664 -9.852) 11.096 8.478 ( -5.061 -0.664 9.852) 11.096 9.342 ( -2.965 0.746 -9.033) 9.537 9.342 ( -2.965 0.746 9.033) 9.537 12.461 ( 10.959 11.270 -16.295) 22.641 12.461 ( 10.959 11.270 16.295) 22.641 15.477 ( -2.860 -4.232 -6.445) 8.224 15.477 ( -2.860 -4.232 6.445) 8.224 16.653 ( -10.124 -13.512 -13.745) 21.772 16.653 ( -10.124 -13.512 13.745) 21.772======================= Grid point 554 (73/81) =======================q-point: ( 0.33 0.13 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.024 ( -4.357 -2.002 -6.221) 7.854 1.024 ( -4.357 -2.002 6.221) 7.854 1.780 ( 0.548 -3.921 -2.183) 4.521 1.780 ( 0.548 -3.921 2.183) 4.521 2.080 ( -2.060 -1.328 -11.216) 11.481 2.080 ( -2.060 -1.328 11.216) 11.481 3.624 ( -2.079 14.080 -3.220) 14.592 3.624 ( -2.079 14.080 3.220) 14.592 4.032 ( -5.736 7.918 -7.699) 12.445 4.032 ( -5.736 7.918 7.699) 12.445 6.074 ( 15.635 3.536 -0.510) 16.038 6.074 ( 15.635 3.536 0.510) 16.038 8.135 ( 2.014 -7.166 -13.493) 15.410 8.135 ( 2.014 -7.166 13.493) 15.410 8.439 ( -2.729 5.228 -7.593) 9.614 8.439 ( -2.729 5.228 7.593) 9.614 9.286 ( -4.211 1.075 -8.206) 9.286 9.286 ( -4.211 1.075 8.206) 9.286 12.721 ( 6.417 9.495 -10.456) 15.513 12.721 ( 6.417 9.495 10.456) 15.513 15.394 ( -1.884 -4.116 -6.427) 7.861 15.394 ( -1.884 -4.116 6.427) 7.861 16.387 ( -6.372 -9.502 -9.566) 14.913 16.387 ( -6.372 -9.502 9.566) 14.913======================= Grid point 556 (74/81) =======================q-point: ( 0.40 0.13 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.958 ( -2.289 0.658 -9.776) 10.062 0.958 ( -2.289 0.658 9.776) 10.062 1.757 ( 1.763 -4.322 -1.719) 4.974 1.757 ( 1.763 -4.322 1.719) 4.974 2.045 ( -0.825 -0.381 -8.456) 8.505 2.045 ( -0.825 -0.381 8.456) 8.505 3.670 ( -2.923 5.975 -2.473) 7.096 3.670 ( -2.923 5.975 2.473) 7.096 4.044 ( -8.688 17.091 -4.631) 19.724 4.044 ( -8.688 17.091 4.631) 19.724 6.281 ( 8.151 -3.966 -0.059) 9.065 6.281 ( 8.151 -3.966 0.059) 9.065 8.112 ( 4.337 -8.487 -14.265) 17.156 8.112 ( 4.337 -8.487 14.265) 17.156 8.457 ( -2.252 5.550 -5.111) 7.874 8.457 ( -2.252 5.550 5.111) 7.874 9.232 ( -3.347 2.479 -6.557) 7.768 9.232 ( -3.347 2.479 6.557) 7.768 12.867 ( 0.103 7.442 -7.568) 10.614 12.867 ( 0.103 7.442 7.568) 10.614 15.335 ( 0.134 -3.664 -5.078) 6.264 15.335 ( 0.134 -3.664 5.078) 6.264 16.246 ( -1.012 -5.184 -5.360) 7.525 16.246 ( -1.012 -5.184 5.360) 7.525======================= Grid point 580 (75/81) =======================q-point: ( 0.20 0.20 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.171 ( -3.411 -5.908 -0.639) 6.851 1.171 ( -3.411 -5.908 0.639) 6.851 1.799 ( -1.362 -2.359 -1.866) 3.302 1.799 ( -1.362 -2.359 1.866) 3.302 2.151 ( -1.626 -2.817 -15.579) 15.915 2.151 ( -1.626 -2.817 15.579) 15.915 3.532 ( 9.873 17.101 -3.497) 20.054 3.532 ( 9.873 17.101 3.497) 20.054 4.150 ( -1.120 -1.940 -12.818) 13.013 4.150 ( -1.120 -1.940 12.818) 13.013 5.541 ( 10.581 18.326 -2.280) 21.284 5.541 ( 10.581 18.326 2.280) 21.284 8.156 ( -2.117 -3.668 -13.083) 13.751 8.156 ( -2.117 -3.668 13.083) 13.751 8.529 ( -1.092 -1.892 -9.328) 9.581 8.529 ( -1.092 -1.892 9.328) 9.581 9.373 ( -0.338 -0.586 -8.424) 8.451 9.373 ( -0.338 -0.586 8.424) 8.451 12.418 ( 8.557 14.821 -17.086) 24.183 12.418 ( 8.557 14.821 17.086) 24.183 15.480 ( -2.787 -4.828 -6.290) 8.404 15.480 ( -2.787 -4.828 6.290) 8.404 16.673 ( -8.831 -15.297 -14.062) 22.577 16.673 ( -8.831 -15.297 14.062) 22.577======================= Grid point 582 (76/81) =======================q-point: ( 0.27 0.20 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.067 ( -3.088 -2.887 -5.313) 6.790 1.067 ( -3.088 -2.887 5.313) 6.790 1.741 ( -1.093 -4.097 -1.134) 4.389 1.741 ( -1.093 -4.097 1.134) 4.389 2.094 ( -1.707 -2.267 -11.180) 11.534 2.094 ( -1.707 -2.267 11.180) 11.534 3.729 ( 0.085 4.345 -1.412) 4.570 3.729 ( 0.085 4.345 1.412) 4.570 4.229 ( 1.292 16.919 -5.835) 17.944 4.229 ( 1.292 16.919 5.835) 17.944 5.865 ( 11.477 6.330 -0.989) 13.144 5.865 ( 11.477 6.330 0.989) 13.144 8.053 ( -1.721 -7.486 -14.451) 16.365 8.053 ( -1.721 -7.486 14.451) 16.365 8.526 ( -1.104 3.350 -7.249) 8.061 8.526 ( -1.104 3.350 7.249) 8.061 9.348 ( -2.070 -0.274 -7.471) 7.757 9.348 ( -2.070 -0.274 7.471) 7.757 12.706 ( 7.935 12.788 -11.332) 18.839 12.706 ( 7.935 12.788 11.332) 18.839 15.386 ( -2.525 -4.860 -6.283) 8.335 15.386 ( -2.525 -4.860 6.283) 8.335 16.396 ( -6.763 -11.256 -10.118) 16.577 16.396 ( -6.763 -11.256 10.118) 16.577======================= Grid point 584 (77/81) =======================q-point: ( 0.33 0.20 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.006 ( -2.319 0.222 -9.893) 10.164 1.006 ( -2.319 0.222 9.893) 10.164 1.689 ( 0.427 -4.714 -0.960) 4.830 1.689 ( 0.427 -4.714 0.960) 4.830 2.050 ( -0.971 -1.515 -7.986) 8.186 2.050 ( -0.971 -1.515 7.986) 8.186 3.718 ( -1.274 -0.707 -1.697) 2.236 3.718 ( -1.274 -0.707 1.697) 2.236 4.431 ( -5.931 26.589 -2.672) 27.374 4.431 ( -5.931 26.589 2.672) 27.374 6.063 ( 10.103 -4.790 -0.387) 11.188 6.063 ( 10.103 -4.790 0.387) 11.188 7.971 ( 1.475 -7.893 -15.480) 17.439 7.971 ( 1.475 -7.893 15.480) 17.439 8.543 ( -1.455 4.059 -5.029) 6.624 8.543 ( -1.455 4.059 5.029) 6.624 9.304 ( -2.683 0.658 -5.837) 6.458 9.304 ( -2.683 0.658 5.837) 6.458 12.933 ( 3.397 10.946 -8.064) 14.013 12.933 ( 3.397 10.946 8.064) 14.013 15.298 ( -1.249 -5.148 -4.201) 6.761 15.298 ( -1.249 -5.148 4.201) 6.761 16.219 ( -2.842 -6.723 -5.360) 9.056 16.219 ( -2.842 -6.723 5.360) 9.056======================= Grid point 586 (78/81) =======================q-point: ( 0.40 0.20 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.988 ( -1.162 2.012 -11.589) 11.819 0.988 ( -1.162 2.012 11.589) 11.819 1.668 ( 2.405 -4.165 -0.635) 4.851 1.668 ( 2.405 -4.165 0.635) 4.851 2.034 ( 0.374 -0.648 -6.811) 6.852 2.034 ( 0.374 -0.648 6.811) 6.852 3.701 ( 0.194 -0.336 -0.273) 0.474 3.701 ( 0.194 -0.336 0.273) 0.474 4.518 ( -14.918 25.838 -2.197) 29.916 4.518 ( -14.918 25.838 2.197) 29.916 6.127 ( 6.364 -11.023 -0.201) 12.730 6.127 ( 6.364 -11.023 0.201) 12.730 7.944 ( 4.164 -7.212 -15.898) 17.947 7.944 ( 4.164 -7.212 15.898) 17.947 8.551 ( -2.013 3.487 -3.430) 5.289 8.551 ( -2.013 3.487 3.430) 5.289 9.281 ( -1.235 2.140 -4.523) 5.154 9.281 ( -1.235 2.140 4.523) 5.154 13.023 ( -4.183 7.245 -7.039) 10.933 13.023 ( -4.183 7.245 7.039) 10.933 15.257 ( 2.146 -3.718 -2.794) 5.122 15.257 ( 2.146 -3.718 2.794) 5.122 16.161 ( 1.829 -3.168 -2.393) 4.371 16.161 ( 1.829 -3.168 2.393) 4.371======================= Grid point 614 (79/81) =======================q-point: ( 0.27 0.27 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.030 ( -0.491 -0.850 -9.957) 10.005 1.030 ( -0.491 -0.850 9.957) 10.005 1.659 ( -2.148 -3.720 -0.680) 4.349 1.659 ( -2.148 -3.720 0.680) 4.349 2.051 ( -1.096 -1.898 -7.869) 8.169 2.051 ( -1.096 -1.898 7.869) 8.169 3.724 ( -1.124 -1.947 -1.952) 2.977 3.724 ( -1.124 -1.947 1.952) 2.977 4.650 ( 12.023 20.825 -2.086) 24.137 4.650 ( 12.023 20.825 2.086) 24.137 5.923 ( -0.280 -0.485 -0.674) 0.877 5.923 ( -0.280 -0.485 0.674) 0.877 7.916 ( -3.170 -5.490 -15.787) 17.012 7.916 ( -3.170 -5.490 15.787) 17.012 8.578 ( 0.960 1.662 -4.794) 5.164 8.578 ( 0.960 1.662 4.794) 5.164 9.332 ( -0.631 -1.093 -5.412) 5.557 9.332 ( -0.631 -1.093 5.412) 5.557 12.960 ( 6.610 11.449 -8.316) 15.618 12.960 ( 6.610 11.449 8.316) 15.618 15.282 ( -2.954 -5.116 -3.931) 7.096 15.282 ( -2.954 -5.116 3.931) 7.096 16.210 ( -3.982 -6.897 -5.502) 9.680 16.210 ( -3.982 -6.897 5.502) 9.680======================= Grid point 616 (80/81) =======================q-point: ( 0.33 0.27 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.024 ( -0.671 1.211 -12.835) 12.909 1.024 ( -0.671 1.211 12.835) 12.909 1.603 ( 0.175 -3.387 -0.379) 3.413 1.603 ( 0.175 -3.387 0.379) 3.413 2.023 ( -0.250 -1.067 -6.044) 6.143 2.023 ( -0.250 -1.067 6.044) 6.143 3.693 ( -0.344 -1.181 -0.682) 1.406 3.693 ( -0.344 -1.181 0.682) 1.406 4.983 ( -3.760 26.405 -1.447) 26.710 4.983 ( -3.760 26.405 1.447) 26.710 5.876 ( 4.740 -13.561 -0.593) 14.378 5.876 ( 4.740 -13.561 0.593) 14.378 7.841 ( 0.486 -4.569 -16.640) 17.263 7.841 ( 0.486 -4.569 16.640) 17.263 8.597 ( -0.398 1.475 -2.357) 2.809 8.597 ( -0.398 1.475 2.357) 2.809 9.312 ( -0.826 0.212 -3.010) 3.128 9.312 ( -0.826 0.212 3.010) 3.128 13.134 ( 0.979 7.887 -7.076) 10.641 13.134 ( 0.979 7.887 7.076) 10.641 15.199 ( -0.451 -4.098 -1.329) 4.332 15.199 ( -0.451 -4.098 1.329) 4.332 16.118 ( -0.686 -3.235 -1.582) 3.666 16.118 ( -0.686 -3.235 1.582) 3.666======================= Grid point 646 (81/81) =======================q-point: ( 0.33 0.33 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.65e-08 4.65e-08 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 73Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.040 ( -0.000 -0.000 -14.111) 14.111 1.040 ( -0.000 -0.000 14.111) 14.111 1.566 ( -0.000 -0.000 0.000) 0.000 1.566 ( -0.000 -0.000 0.000) 0.000 2.011 ( -0.000 -0.000 -5.363) 5.363 2.011 ( -0.000 -0.000 5.363) 5.363 3.680 ( -0.000 -0.000 0.000) 0.000 3.680 ( -0.000 -0.000 0.000) 0.000 5.399 ( -0.000 -0.000 -0.000) 0.000 5.399 ( -0.000 -0.000 0.000) 0.000 5.592 ( 0.000 0.000 0.000) 0.000 5.592 ( 0.000 0.000 0.000) 0.000 7.793 ( -0.000 -0.000 -17.089) 17.089 7.793 ( -0.000 -0.000 17.089) 17.089 8.611 ( -0.000 -0.000 -0.000) 0.000 8.611 ( -0.000 -0.000 0.000) 0.000 9.314 ( -0.000 -0.000 0.000) 0.000 9.314 ( -0.000 -0.000 0.000) 0.000 13.219 ( -0.000 -0.000 -6.907) 6.907 13.219 ( -0.000 -0.000 6.907) 6.907 15.153 ( -0.000 -0.000 0.000) 0.000 15.153 ( -0.000 -0.000 0.000) 0.000 16.086 ( -0.000 -0.000 0.000) 0.000 16.086 ( -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 3/21600 10.0 306.380 306.380 192.162 0.000 -0.000 -0.000 3/21600 20.0 142.813 142.813 176.433 -0.000 -0.000 -0.000 3/21600 30.0 98.455 98.455 130.515 -0.000 -0.000 -0.000 3/21600 40.0 75.456 75.456 102.039 -0.000 -0.000 -0.000 3/21600 50.0 60.946 60.946 83.001 -0.000 -0.000 -0.000 3/21600 60.0 50.647 50.647 69.206 -0.000 -0.000 -0.000 3/21600 70.0 42.933 42.933 58.770 -0.000 -0.000 -0.000 3/21600 80.0 37.003 37.003 50.680 -0.000 -0.000 -0.000 3/21600 90.0 32.362 32.362 44.296 -0.000 -0.000 -0.000 3/21600 100.0 28.669 28.669 39.177 -0.000 -0.000 -0.000 3/21600 110.0 25.684 25.684 35.014 -0.000 -0.000 -0.000 3/21600 120.0 23.235 23.235 31.580 -0.000 -0.000 -0.000 3/21600 130.0 21.199 21.199 28.714 -0.000 -0.000 -0.000 3/21600 140.0 19.484 19.484 26.293 -0.000 -0.000 -0.000 3/21600 150.0 18.022 18.022 24.228 -0.000 -0.000 -0.000 3/21600 160.0 16.762 16.762 22.449 -0.000 -0.000 -0.000 3/21600 170.0 15.668 15.668 20.905 -0.000 -0.000 -0.000 3/21600 180.0 14.708 14.708 19.553 -0.000 -0.000 -0.000 3/21600 190.0 13.860 13.860 18.362 -0.000 -0.000 -0.000 3/21600 200.0 13.105 13.105 17.305 -0.000 -0.000 -0.000 3/21600 210.0 12.429 12.429 16.362 -0.000 -0.000 -0.000 3/21600 220.0 11.821 11.821 15.516 -0.000 -0.000 -0.000 3/21600 230.0 11.270 11.270 14.753 -0.000 -0.000 -0.000 3/21600 240.0 10.769 10.769 14.061 -0.000 -0.000 -0.000 3/21600 250.0 10.311 10.311 13.432 -0.000 -0.000 -0.000 3/21600 260.0 9.892 9.892 12.857 -0.000 -0.000 -0.000 3/21600 270.0 9.505 9.505 12.330 -0.000 -0.000 -0.000 3/21600 280.0 9.149 9.149 11.844 -0.000 -0.000 -0.000 3/21600 290.0 8.818 8.818 11.396 -0.000 -0.000 -0.000 3/21600 300.0 8.511 8.511 10.981 -0.000 -0.000 -0.000 3/21600 310.0 8.225 8.225 10.596 -0.000 -0.000 -0.000 3/21600 320.0 7.958 7.958 10.237 -0.000 -0.000 -0.000 3/21600 330.0 7.708 7.708 9.902 -0.000 -0.000 -0.000 3/21600 340.0 7.473 7.473 9.589 -0.000 -0.000 -0.000 3/21600 350.0 7.252 7.252 9.295 -0.000 -0.000 -0.000 3/21600 360.0 7.044 7.044 9.019 -0.000 -0.000 -0.000 3/21600 370.0 6.848 6.848 8.760 -0.000 -0.000 -0.000 3/21600 380.0 6.663 6.663 8.515 -0.000 -0.000 -0.000 3/21600 390.0 6.488 6.488 8.283 -0.000 -0.000 -0.000 3/21600 400.0 6.321 6.321 8.064 -0.000 -0.000 -0.000 3/21600 410.0 6.164 6.164 7.857 -0.000 -0.000 -0.000 3/21600 420.0 6.013 6.013 7.660 -0.000 -0.000 -0.000 3/21600 430.0 5.871 5.871 7.473 -0.000 -0.000 -0.000 3/21600 440.0 5.734 5.734 7.295 -0.000 -0.000 -0.000 3/21600 450.0 5.605 5.605 7.125 -0.000 -0.000 -0.000 3/21600 460.0 5.480 5.480 6.963 -0.000 -0.000 -0.000 3/21600 470.0 5.362 5.362 6.809 -0.000 -0.000 -0.000 3/21600 480.0 5.248 5.248 6.661 -0.000 -0.000 -0.000 3/21600 490.0 5.139 5.139 6.520 -0.000 -0.000 -0.000 3/21600 500.0 5.035 5.035 6.385 -0.000 -0.000 -0.000 3/21600 510.0 4.935 4.935 6.255 -0.000 -0.000 -0.000 3/21600 520.0 4.838 4.838 6.130 -0.000 -0.000 -0.000 3/21600 530.0 4.746 4.746 6.011 -0.000 -0.000 -0.000 3/21600 540.0 4.657 4.657 5.896 -0.000 -0.000 -0.000 3/21600 550.0 4.571 4.571 5.785 -0.000 -0.000 -0.000 3/21600 560.0 4.489 4.489 5.679 -0.000 -0.000 -0.000 3/21600 570.0 4.409 4.409 5.576 -0.000 -0.000 -0.000 3/21600 580.0 4.332 4.332 5.477 -0.000 -0.000 -0.000 3/21600 590.0 4.258 4.258 5.382 -0.000 -0.000 -0.000 3/21600 600.0 4.186 4.186 5.290 -0.000 -0.000 -0.000 3/21600 610.0 4.117 4.117 5.201 -0.000 -0.000 -0.000 3/21600 620.0 4.050 4.050 5.115 -0.000 -0.000 -0.000 3/21600 630.0 3.985 3.985 5.032 -0.000 -0.000 -0.000 3/21600 640.0 3.922 3.922 4.952 -0.000 -0.000 -0.000 3/21600 650.0 3.861 3.861 4.874 -0.000 -0.000 -0.000 3/21600 660.0 3.802 3.802 4.798 -0.000 -0.000 -0.000 3/21600 670.0 3.745 3.745 4.725 -0.000 -0.000 -0.000 3/21600 680.0 3.690 3.690 4.654 -0.000 -0.000 -0.000 3/21600 690.0 3.636 3.636 4.585 -0.000 -0.000 -0.000 3/21600 700.0 3.583 3.583 4.519 -0.000 -0.000 -0.000 3/21600 710.0 3.533 3.533 4.454 -0.000 -0.000 -0.000 3/21600 720.0 3.483 3.483 4.391 -0.000 -0.000 -0.000 3/21600 730.0 3.435 3.435 4.330 -0.000 -0.000 -0.000 3/21600 740.0 3.389 3.389 4.270 -0.000 -0.000 -0.000 3/21600 750.0 3.343 3.343 4.212 -0.000 -0.000 -0.000 3/21600 760.0 3.299 3.299 4.156 -0.000 -0.000 -0.000 3/21600 770.0 3.256 3.256 4.101 -0.000 -0.000 -0.000 3/21600 780.0 3.214 3.214 4.048 -0.000 -0.000 -0.000 3/21600 790.0 3.173 3.173 3.996 -0.000 -0.000 -0.000 3/21600 800.0 3.133 3.133 3.945 -0.000 -0.000 -0.000 3/21600 810.0 3.094 3.094 3.896 -0.000 -0.000 -0.000 3/21600 820.0 3.056 3.056 3.848 -0.000 -0.000 -0.000 3/21600 830.0 3.019 3.019 3.801 -0.000 -0.000 -0.000 3/21600 840.0 2.983 2.983 3.755 -0.000 -0.000 -0.000 3/21600 850.0 2.948 2.948 3.710 -0.000 -0.000 -0.000 3/21600 860.0 2.914 2.914 3.666 -0.000 -0.000 -0.000 3/21600 870.0 2.880 2.880 3.624 -0.000 -0.000 -0.000 3/21600 880.0 2.847 2.847 3.582 -0.000 -0.000 -0.000 3/21600 890.0 2.815 2.815 3.541 -0.000 -0.000 -0.000 3/21600 900.0 2.784 2.784 3.502 -0.000 -0.000 -0.000 3/21600 910.0 2.753 2.753 3.463 -0.000 -0.000 -0.000 3/21600 920.0 2.723 2.723 3.425 -0.000 -0.000 -0.000 3/21600 930.0 2.693 2.693 3.387 -0.000 -0.000 -0.000 3/21600 940.0 2.665 2.665 3.351 -0.000 -0.000 -0.000 3/21600 950.0 2.637 2.637 3.315 -0.000 -0.000 -0.000 3/21600 960.0 2.609 2.609 3.281 -0.000 -0.000 -0.000 3/21600 970.0 2.582 2.582 3.246 -0.000 -0.000 -0.000 3/21600 980.0 2.556 2.556 3.213 -0.000 -0.000 -0.000 3/21600 990.0 2.530 2.530 3.180 -0.000 -0.000 -0.000 3/21600 1000.0 2.504 2.504 3.148 -0.000 -0.000 -0.000 3/21600Thermal conductivity related properties were written into "kappa-m15154.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 23:27:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|