# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/84bdb1ed-74b1-4819-9bf5-ff2087a1d073/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 Rb3Sb2Au3 / R-3m (166) / materials id 9274](https://mdr.nims.go.jp/datasets/d80a1c89-2562-4e0d-b5b6-a0b07d21c716) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 23:16:49]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3m (166)Number of symmetry operations in supercell: 144------------------------------ primitive cell ------------------------------Lattice vectors: a 3.197718596740494 1.846203692620793 7.269189519999991 b -3.197718596740488 1.846203692620793 7.269189519999991 c 0.000000000000004 -3.692407385241592 7.269189519999991Atomic positions (fractional): *1 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 *2 Rb 0.08118501938617 0.08118501938617 0.08118501938617 85.468 3 Rb 0.91881498061383 0.91881498061384 0.91881498061383 85.468 *4 Sb 0.75427229831456 0.75427229831456 0.75427229831456 121.760 5 Sb 0.24572770168544 0.24572770168545 0.24572770168544 121.760 *6 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 7 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 8 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.395437193480983 0.000000000000000 0.000000000000000 b -3.197718596740492 5.538611077862385 0.000000000000000 c 0.000000000000000 0.000000000000000 21.807568559999996Atomic positions (fractional): *1 Rb 0.66666666666667 0.33333333333333 0.83333333333333 85.468 > 1 *2 Rb 0.33333333333333 0.66666666666667 0.74785168605283 85.468 > 2 3 Rb 0.00000000000000 0.00000000000000 0.91881498061383 85.468 > 3 4 Rb 0.33333333333333 0.66666666666667 0.16666666666667 85.468 > 1 5 Rb 0.00000000000000 0.00000000000000 0.08118501938617 85.468 > 2 6 Rb 0.66666666666667 0.33333333333333 0.25214831394717 85.468 > 3 7 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 1 8 Rb 0.66666666666667 0.33333333333333 0.41451835271950 85.468 > 2 9 Rb 0.33333333333333 0.66666666666667 0.58548164728050 85.468 > 3 *10 Sb 0.00000000000000 0.00000000000000 0.75427229831456 121.760 > 4 11 Sb 0.33333333333333 0.66666666666667 0.91239436835211 121.760 > 5 12 Sb 0.66666666666667 0.33333333333333 0.08760563164789 121.760 > 4 13 Sb 0.00000000000000 0.00000000000000 0.24572770168544 121.760 > 5 14 Sb 0.33333333333333 0.66666666666667 0.42093896498122 121.760 > 4 15 Sb 0.66666666666667 0.33333333333333 0.57906103501878 121.760 > 5 *16 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 6 17 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 7 18 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 8 19 Au 0.16666666666667 0.33333333333333 0.33333333333333 196.967 > 6 20 Au 0.66666666666667 0.83333333333333 0.33333333333333 196.967 > 7 21 Au 0.16666666666667 0.83333333333333 0.33333333333333 196.967 > 8 22 Au 0.83333333333333 0.66666666666667 0.66666666666667 196.967 > 6 23 Au 0.33333333333333 0.16666666666667 0.66666666666667 196.967 > 7 24 Au 0.83333333333333 0.16666666666667 0.66666666666667 196.967 > 8-------------------------------- super cell --------------------------------Lattice vectors: a 12.790874386961965 0.000000000000000 0.000000000000000 b -6.395437193480984 11.077222155724771 0.000000000000000 c 0.000000000000000 0.000000000000000 21.807568559999996Atomic positions (fractional): *1 Rb 0.33333333333333 0.16666666666667 0.83333333333333 85.468 > 1 2 Rb 0.83333333333333 0.16666666666667 0.83333333333333 85.468 > 1 3 Rb 0.33333333333333 0.66666666666667 0.83333333333333 85.468 > 1 4 Rb 0.83333333333333 0.66666666666667 0.83333333333333 85.468 > 1 *5 Rb 0.16666666666667 0.33333333333333 0.74785168605283 85.468 > 2 6 Rb 0.66666666666667 0.33333333333333 0.74785168605283 85.468 > 2 7 Rb 0.16666666666667 0.83333333333333 0.74785168605283 85.468 > 2 8 Rb 0.66666666666667 0.83333333333333 0.74785168605283 85.468 > 2 9 Rb 0.00000000000000 0.00000000000000 0.91881498061383 85.468 > 3 10 Rb 0.50000000000000 0.00000000000000 0.91881498061383 85.468 > 3 11 Rb 0.00000000000000 0.50000000000000 0.91881498061383 85.468 > 3 12 Rb 0.50000000000000 0.50000000000000 0.91881498061383 85.468 > 3 13 Rb 0.16666666666667 0.33333333333333 0.16666666666667 85.468 > 1 14 Rb 0.66666666666667 0.33333333333333 0.16666666666667 85.468 > 1 15 Rb 0.16666666666667 0.83333333333333 0.16666666666667 85.468 > 1 16 Rb 0.66666666666667 0.83333333333333 0.16666666666667 85.468 > 1 17 Rb 0.00000000000000 0.00000000000000 0.08118501938617 85.468 > 2 18 Rb 0.50000000000000 0.00000000000000 0.08118501938617 85.468 > 2 19 Rb 0.00000000000000 0.50000000000000 0.08118501938617 85.468 > 2 20 Rb 0.50000000000000 0.50000000000000 0.08118501938617 85.468 > 2 21 Rb 0.33333333333333 0.16666666666667 0.25214831394717 85.468 > 3 22 Rb 0.83333333333333 0.16666666666667 0.25214831394717 85.468 > 3 23 Rb 0.33333333333333 0.66666666666667 0.25214831394717 85.468 > 3 24 Rb 0.83333333333333 0.66666666666667 0.25214831394717 85.468 > 3 25 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 1 26 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 1 27 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 1 28 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 1 29 Rb 0.33333333333333 0.16666666666667 0.41451835271950 85.468 > 2 30 Rb 0.83333333333333 0.16666666666667 0.41451835271950 85.468 > 2 31 Rb 0.33333333333333 0.66666666666667 0.41451835271950 85.468 > 2 32 Rb 0.83333333333333 0.66666666666667 0.41451835271950 85.468 > 2 33 Rb 0.16666666666667 0.33333333333333 0.58548164728050 85.468 > 3 34 Rb 0.66666666666667 0.33333333333333 0.58548164728050 85.468 > 3 35 Rb 0.16666666666667 0.83333333333333 0.58548164728050 85.468 > 3 36 Rb 0.66666666666667 0.83333333333333 0.58548164728050 85.468 > 3 *37 Sb 0.00000000000000 0.00000000000000 0.75427229831456 121.760 > 4 38 Sb 0.50000000000000 0.00000000000000 0.75427229831456 121.760 > 4 39 Sb 0.00000000000000 0.50000000000000 0.75427229831456 121.760 > 4 40 Sb 0.50000000000000 0.50000000000000 0.75427229831456 121.760 > 4 41 Sb 0.16666666666667 0.33333333333333 0.91239436835211 121.760 > 5 42 Sb 0.66666666666667 0.33333333333333 0.91239436835211 121.760 > 5 43 Sb 0.16666666666667 0.83333333333333 0.91239436835211 121.760 > 5 44 Sb 0.66666666666667 0.83333333333333 0.91239436835211 121.760 > 5 45 Sb 0.33333333333333 0.16666666666667 0.08760563164789 121.760 > 4 46 Sb 0.83333333333333 0.16666666666667 0.08760563164789 121.760 > 4 47 Sb 0.33333333333333 0.66666666666667 0.08760563164789 121.760 > 4 48 Sb 0.83333333333333 0.66666666666667 0.08760563164789 121.760 > 4 49 Sb 0.00000000000000 0.00000000000000 0.24572770168544 121.760 > 5 50 Sb 0.50000000000000 0.00000000000000 0.24572770168544 121.760 > 5 51 Sb 0.00000000000000 0.50000000000000 0.24572770168544 121.760 > 5 52 Sb 0.50000000000000 0.50000000000000 0.24572770168544 121.760 > 5 53 Sb 0.16666666666667 0.33333333333333 0.42093896498122 121.760 > 4 54 Sb 0.66666666666667 0.33333333333333 0.42093896498122 121.760 > 4 55 Sb 0.16666666666667 0.83333333333333 0.42093896498122 121.760 > 4 56 Sb 0.66666666666667 0.83333333333333 0.42093896498122 121.760 > 4 57 Sb 0.33333333333333 0.16666666666667 0.57906103501878 121.760 > 5 58 Sb 0.83333333333333 0.16666666666667 0.57906103501878 121.760 > 5 59 Sb 0.33333333333333 0.66666666666667 0.57906103501878 121.760 > 5 60 Sb 0.83333333333333 0.66666666666667 0.57906103501878 121.760 > 5 *61 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 6 62 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 6 63 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 6 64 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 6 65 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 7 66 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 7 67 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 7 68 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 7 69 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 8 70 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 > 8 71 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 > 8 72 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 8 73 Au 0.08333333333333 0.16666666666667 0.33333333333333 196.967 > 6 74 Au 0.58333333333333 0.16666666666667 0.33333333333333 196.967 > 6 75 Au 0.08333333333333 0.66666666666667 0.33333333333333 196.967 > 6 76 Au 0.58333333333333 0.66666666666667 0.33333333333333 196.967 > 6 77 Au 0.33333333333333 0.41666666666667 0.33333333333333 196.967 > 7 78 Au 0.83333333333333 0.41666666666667 0.33333333333333 196.967 > 7 79 Au 0.33333333333333 0.91666666666667 0.33333333333333 196.967 > 7 80 Au 0.83333333333333 0.91666666666667 0.33333333333333 196.967 > 7 81 Au 0.08333333333333 0.41666666666667 0.33333333333333 196.967 > 8 82 Au 0.58333333333333 0.41666666666667 0.33333333333333 196.967 > 8 83 Au 0.08333333333333 0.91666666666667 0.33333333333333 196.967 > 8 84 Au 0.58333333333333 0.91666666666667 0.33333333333333 196.967 > 8 85 Au 0.41666666666667 0.33333333333333 0.66666666666667 196.967 > 6 86 Au 0.91666666666667 0.33333333333333 0.66666666666667 196.967 > 6 87 Au 0.41666666666667 0.83333333333333 0.66666666666667 196.967 > 6 88 Au 0.91666666666667 0.83333333333333 0.66666666666667 196.967 > 6 89 Au 0.16666666666667 0.08333333333333 0.66666666666667 196.967 > 7 90 Au 0.66666666666667 0.08333333333333 0.66666666666667 196.967 > 7 91 Au 0.16666666666667 0.58333333333333 0.66666666666667 196.967 > 7 92 Au 0.66666666666667 0.58333333333333 0.66666666666667 196.967 > 7 93 Au 0.41666666666667 0.08333333333333 0.66666666666667 196.967 > 8 94 Au 0.91666666666667 0.08333333333333 0.66666666666667 196.967 > 8 95 Au 0.41666666666667 0.58333333333333 0.66666666666667 196.967 > 8 96 Au 0.91666666666667 0.58333333333333 0.66666666666667 196.967 > 8----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 10.6583194 0.0000000 0.0000000 0.0000000 10.6583194 0.0000000 0.0000000 0.0000000 8.0264560-------------------------- Born effective charges -------------------------- 1 Rb 1.3212780 0.0000000 0.0000000 0.0000000 1.3212780 -0.0000000 0.0000000 -0.0000000 1.7843222 2 Rb 1.2198217 0.0000000 0.0000000 0.0000000 1.2198217 -0.0000000 0.0000000 -0.0000000 1.1109815 3 Rb 1.2198217 0.0000000 0.0000000 0.0000000 1.2198217 -0.0000000 0.0000000 -0.0000000 1.1109815 4 Sb -1.8153957 -0.0000000 0.0000000 0.0000000 -1.8153957 -0.0000000 0.0000000 -0.0000000 -2.5282432 5 Sb -1.8153957 -0.0000000 0.0000000 0.0000000 -1.8153957 -0.0000000 0.0000000 -0.0000000 -2.5282432 6 Au -0.8246806 -0.0000000 0.0000000 0.0000000 0.7379273 2.0975993 0.0000000 0.4178186 0.3500671 7 Au 0.3472753 0.6766291 -1.8165742 0.6766291 -0.4340286 -1.0487996 -0.3618415 -0.2089093 0.3500671 8 Au 0.3472753 -0.6766291 1.8165742 -0.6766291 -0.4340286 -1.0487996 0.3618415 -0.2089093 0.3500671----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 288/288Permutation basis: 4344/4344Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 362Number of blocks in projector: 335Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 162Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 118Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 82Use standard eigh solver.Tree of FC basis block matrices:- (362, 351), data: False|-- (82, 78), data: True|-- (118, 116), data: True|-- (162, 157), data: True-----Solver_atoms: 1 -- 96 / 96Time (Solver_compr_matrix_reshape): 0.005Solver_block: 80 / 80 - Time: 0.189Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.196--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 288/288Permutation basis: 4344/4344Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 362Number of blocks in projector: 335Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 162Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 118Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 82Use standard eigh solver.Tree of FC basis block matrices:- (362, 351), data: False|-- (82, 78), data: True|-- (118, 116), data: True|-- (162, 157), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 23:16:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 23:16:53]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 1]Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3m (166)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.197718596740494 1.846203692620793 7.269189519999991 b -3.197718596740488 1.846203692620793 7.269189519999991 c 0.000000000000004 -3.692407385241592 7.269189519999991Atomic positions (fractional): 1 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 2 Rb 0.08118501938617 0.08118501938617 0.08118501938617 85.468 3 Rb 0.91881498061383 0.91881498061384 0.91881498061383 85.468 4 Sb 0.75427229831456 0.75427229831456 0.75427229831456 121.760 5 Sb 0.24572770168544 0.24572770168545 0.24572770168544 121.760 6 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 7 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 8 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967-------------------------------- supercell ---------------------------------Lattice vectors: a 12.790874386961965 0.000000000000000 0.000000000000000 b -6.395437193480984 11.077222155724771 0.000000000000000 c 0.000000000000000 0.000000000000000 21.807568559999996Atomic positions (fractional): 1 Rb 0.33333333333333 0.16666666666667 0.83333333333333 85.468 > 1 2 Rb 0.83333333333333 0.16666666666667 0.83333333333333 85.468 > 1 3 Rb 0.33333333333333 0.66666666666667 0.83333333333333 85.468 > 1 4 Rb 0.83333333333333 0.66666666666667 0.83333333333333 85.468 > 1 5 Rb 0.16666666666667 0.33333333333333 0.74785168605283 85.468 > 5 6 Rb 0.66666666666667 0.33333333333333 0.74785168605283 85.468 > 5 7 Rb 0.16666666666667 0.83333333333333 0.74785168605283 85.468 > 5 8 Rb 0.66666666666667 0.83333333333333 0.74785168605283 85.468 > 5 9 Rb 0.00000000000000 0.00000000000000 0.91881498061383 85.468 > 9 10 Rb 0.50000000000000 0.00000000000000 0.91881498061383 85.468 > 9 11 Rb 0.00000000000000 0.50000000000000 0.91881498061383 85.468 > 9 12 Rb 0.50000000000000 0.50000000000000 0.91881498061383 85.468 > 9 13 Rb 0.16666666666667 0.33333333333333 0.16666666666667 85.468 > 1 14 Rb 0.66666666666667 0.33333333333333 0.16666666666667 85.468 > 1 15 Rb 0.16666666666667 0.83333333333333 0.16666666666667 85.468 > 1 16 Rb 0.66666666666667 0.83333333333333 0.16666666666667 85.468 > 1 17 Rb 0.00000000000000 0.00000000000000 0.08118501938617 85.468 > 5 18 Rb 0.50000000000000 0.00000000000000 0.08118501938617 85.468 > 5 19 Rb 0.00000000000000 0.50000000000000 0.08118501938617 85.468 > 5 20 Rb 0.50000000000000 0.50000000000000 0.08118501938617 85.468 > 5 21 Rb 0.33333333333333 0.16666666666667 0.25214831394717 85.468 > 9 22 Rb 0.83333333333333 0.16666666666667 0.25214831394717 85.468 > 9 23 Rb 0.33333333333333 0.66666666666667 0.25214831394717 85.468 > 9 24 Rb 0.83333333333333 0.66666666666667 0.25214831394717 85.468 > 9 25 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 1 26 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 1 27 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 1 28 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 1 29 Rb 0.33333333333333 0.16666666666667 0.41451835271950 85.468 > 5 30 Rb 0.83333333333333 0.16666666666667 0.41451835271950 85.468 > 5 31 Rb 0.33333333333333 0.66666666666667 0.41451835271950 85.468 > 5 32 Rb 0.83333333333333 0.66666666666667 0.41451835271950 85.468 > 5 33 Rb 0.16666666666667 0.33333333333333 0.58548164728050 85.468 > 9 34 Rb 0.66666666666667 0.33333333333333 0.58548164728050 85.468 > 9 35 Rb 0.16666666666667 0.83333333333333 0.58548164728050 85.468 > 9 36 Rb 0.66666666666667 0.83333333333333 0.58548164728050 85.468 > 9 37 Sb 0.00000000000000 0.00000000000000 0.75427229831456 121.760 > 37 38 Sb 0.50000000000000 0.00000000000000 0.75427229831456 121.760 > 37 39 Sb 0.00000000000000 0.50000000000000 0.75427229831456 121.760 > 37 40 Sb 0.50000000000000 0.50000000000000 0.75427229831456 121.760 > 37 41 Sb 0.16666666666667 0.33333333333333 0.91239436835211 121.760 > 41 42 Sb 0.66666666666667 0.33333333333333 0.91239436835211 121.760 > 41 43 Sb 0.16666666666667 0.83333333333333 0.91239436835211 121.760 > 41 44 Sb 0.66666666666667 0.83333333333333 0.91239436835211 121.760 > 41 45 Sb 0.33333333333333 0.16666666666667 0.08760563164789 121.760 > 37 46 Sb 0.83333333333333 0.16666666666667 0.08760563164789 121.760 > 37 47 Sb 0.33333333333333 0.66666666666667 0.08760563164789 121.760 > 37 48 Sb 0.83333333333333 0.66666666666667 0.08760563164789 121.760 > 37 49 Sb 0.00000000000000 0.00000000000000 0.24572770168544 121.760 > 41 50 Sb 0.50000000000000 0.00000000000000 0.24572770168544 121.760 > 41 51 Sb 0.00000000000000 0.50000000000000 0.24572770168544 121.760 > 41 52 Sb 0.50000000000000 0.50000000000000 0.24572770168544 121.760 > 41 53 Sb 0.16666666666667 0.33333333333333 0.42093896498122 121.760 > 37 54 Sb 0.66666666666667 0.33333333333333 0.42093896498122 121.760 > 37 55 Sb 0.16666666666667 0.83333333333333 0.42093896498122 121.760 > 37 56 Sb 0.66666666666667 0.83333333333333 0.42093896498122 121.760 > 37 57 Sb 0.33333333333333 0.16666666666667 0.57906103501878 121.760 > 41 58 Sb 0.83333333333333 0.16666666666667 0.57906103501878 121.760 > 41 59 Sb 0.33333333333333 0.66666666666667 0.57906103501878 121.760 > 41 60 Sb 0.83333333333333 0.66666666666667 0.57906103501878 121.760 > 41 61 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 61 62 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 61 63 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 61 64 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 61 65 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 65 66 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 65 67 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 65 68 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 65 69 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 69 70 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 > 69 71 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 > 69 72 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 69 73 Au 0.08333333333333 0.16666666666667 0.33333333333333 196.967 > 61 74 Au 0.58333333333333 0.16666666666667 0.33333333333333 196.967 > 61 75 Au 0.08333333333333 0.66666666666667 0.33333333333333 196.967 > 61 76 Au 0.58333333333333 0.66666666666667 0.33333333333333 196.967 > 61 77 Au 0.33333333333333 0.41666666666667 0.33333333333333 196.967 > 65 78 Au 0.83333333333333 0.41666666666667 0.33333333333333 196.967 > 65 79 Au 0.33333333333333 0.91666666666667 0.33333333333333 196.967 > 65 80 Au 0.83333333333333 0.91666666666667 0.33333333333333 196.967 > 65 81 Au 0.08333333333333 0.41666666666667 0.33333333333333 196.967 > 69 82 Au 0.58333333333333 0.41666666666667 0.33333333333333 196.967 > 69 83 Au 0.08333333333333 0.91666666666667 0.33333333333333 196.967 > 69 84 Au 0.58333333333333 0.91666666666667 0.33333333333333 196.967 > 69 85 Au 0.41666666666667 0.33333333333333 0.66666666666667 196.967 > 61 86 Au 0.91666666666667 0.33333333333333 0.66666666666667 196.967 > 61 87 Au 0.41666666666667 0.83333333333333 0.66666666666667 196.967 > 61 88 Au 0.91666666666667 0.83333333333333 0.66666666666667 196.967 > 61 89 Au 0.16666666666667 0.08333333333333 0.66666666666667 196.967 > 65 90 Au 0.66666666666667 0.08333333333333 0.66666666666667 196.967 > 65 91 Au 0.16666666666667 0.58333333333333 0.66666666666667 196.967 > 65 92 Au 0.66666666666667 0.58333333333333 0.66666666666667 196.967 > 65 93 Au 0.41666666666667 0.08333333333333 0.66666666666667 196.967 > 69 94 Au 0.91666666666667 0.08333333333333 0.66666666666667 196.967 > 69 95 Au 0.41666666666667 0.58333333333333 0.66666666666667 196.967 > 69 96 Au 0.91666666666667 0.58333333333333 0.66666666666667 196.967 > 69----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 10.6583194 0.0000000 0.0000000 0.0000000 10.6583194 0.0000000 0.0000000 0.0000000 8.0264560-------------------------- Born effective charges -------------------------- 1 Rb 1.3212780 0.0000000 0.0000000 0.0000000 1.3212780 -0.0000000 0.0000000 -0.0000000 1.7843222 2 Rb 1.2198217 0.0000000 0.0000000 0.0000000 1.2198217 -0.0000000 0.0000000 -0.0000000 1.1109815 3 Rb 1.2198217 0.0000000 0.0000000 0.0000000 1.2198217 -0.0000000 0.0000000 -0.0000000 1.1109815 4 Sb -1.8153957 -0.0000000 0.0000000 0.0000000 -1.8153957 -0.0000000 0.0000000 -0.0000000 -2.5282432 5 Sb -1.8153957 -0.0000000 0.0000000 0.0000000 -1.8153957 -0.0000000 0.0000000 -0.0000000 -2.5282432 6 Au -0.8246806 -0.0000000 0.0000000 0.0000000 0.7379273 2.0975993 0.0000000 0.4178186 0.3500671 7 Au 0.3472753 0.6766291 -1.8165742 0.6766291 -0.4340286 -1.0487996 -0.3618415 -0.2089093 0.3500671 8 Au 0.3472753 -0.6766291 1.8165742 -0.6766291 -0.4340286 -1.0487996 0.3618415 -0.2089093 0.3500671----------------------------------------------------------------------------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[ 5, 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[ 37, 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[ 61, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000001 (yzy) -0.00000001 (yzy) -0.00000001 (yyz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 23:16:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 23:17:00]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 1]Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3m (166)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.197718596740494 1.846203692620793 7.269189519999991 b -3.197718596740488 1.846203692620793 7.269189519999991 c 0.000000000000004 -3.692407385241592 7.269189519999991Atomic positions (fractional): 1 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 2 Rb 0.08118501938617 0.08118501938617 0.08118501938617 85.468 3 Rb 0.91881498061383 0.91881498061384 0.91881498061383 85.468 4 Sb 0.75427229831456 0.75427229831456 0.75427229831456 121.760 5 Sb 0.24572770168544 0.24572770168545 0.24572770168544 121.760 6 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 7 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 8 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967-------------------------------- supercell ---------------------------------Lattice vectors: a 12.790874386961965 0.000000000000000 0.000000000000000 b -6.395437193480984 11.077222155724771 0.000000000000000 c 0.000000000000000 0.000000000000000 21.807568559999996Atomic positions (fractional): 1 Rb 0.33333333333333 0.16666666666667 0.83333333333333 85.468 > 1 2 Rb 0.83333333333333 0.16666666666667 0.83333333333333 85.468 > 1 3 Rb 0.33333333333333 0.66666666666667 0.83333333333333 85.468 > 1 4 Rb 0.83333333333333 0.66666666666667 0.83333333333333 85.468 > 1 5 Rb 0.16666666666667 0.33333333333333 0.74785168605283 85.468 > 5 6 Rb 0.66666666666667 0.33333333333333 0.74785168605283 85.468 > 5 7 Rb 0.16666666666667 0.83333333333333 0.74785168605283 85.468 > 5 8 Rb 0.66666666666667 0.83333333333333 0.74785168605283 85.468 > 5 9 Rb 0.00000000000000 0.00000000000000 0.91881498061383 85.468 > 9 10 Rb 0.50000000000000 0.00000000000000 0.91881498061383 85.468 > 9 11 Rb 0.00000000000000 0.50000000000000 0.91881498061383 85.468 > 9 12 Rb 0.50000000000000 0.50000000000000 0.91881498061383 85.468 > 9 13 Rb 0.16666666666667 0.33333333333333 0.16666666666667 85.468 > 1 14 Rb 0.66666666666667 0.33333333333333 0.16666666666667 85.468 > 1 15 Rb 0.16666666666667 0.83333333333333 0.16666666666667 85.468 > 1 16 Rb 0.66666666666667 0.83333333333333 0.16666666666667 85.468 > 1 17 Rb 0.00000000000000 0.00000000000000 0.08118501938617 85.468 > 5 18 Rb 0.50000000000000 0.00000000000000 0.08118501938617 85.468 > 5 19 Rb 0.00000000000000 0.50000000000000 0.08118501938617 85.468 > 5 20 Rb 0.50000000000000 0.50000000000000 0.08118501938617 85.468 > 5 21 Rb 0.33333333333333 0.16666666666667 0.25214831394717 85.468 > 9 22 Rb 0.83333333333333 0.16666666666667 0.25214831394717 85.468 > 9 23 Rb 0.33333333333333 0.66666666666667 0.25214831394717 85.468 > 9 24 Rb 0.83333333333333 0.66666666666667 0.25214831394717 85.468 > 9 25 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 1 26 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 1 27 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 1 28 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 1 29 Rb 0.33333333333333 0.16666666666667 0.41451835271950 85.468 > 5 30 Rb 0.83333333333333 0.16666666666667 0.41451835271950 85.468 > 5 31 Rb 0.33333333333333 0.66666666666667 0.41451835271950 85.468 > 5 32 Rb 0.83333333333333 0.66666666666667 0.41451835271950 85.468 > 5 33 Rb 0.16666666666667 0.33333333333333 0.58548164728050 85.468 > 9 34 Rb 0.66666666666667 0.33333333333333 0.58548164728050 85.468 > 9 35 Rb 0.16666666666667 0.83333333333333 0.58548164728050 85.468 > 9 36 Rb 0.66666666666667 0.83333333333333 0.58548164728050 85.468 > 9 37 Sb 0.00000000000000 0.00000000000000 0.75427229831456 121.760 > 37 38 Sb 0.50000000000000 0.00000000000000 0.75427229831456 121.760 > 37 39 Sb 0.00000000000000 0.50000000000000 0.75427229831456 121.760 > 37 40 Sb 0.50000000000000 0.50000000000000 0.75427229831456 121.760 > 37 41 Sb 0.16666666666667 0.33333333333333 0.91239436835211 121.760 > 41 42 Sb 0.66666666666667 0.33333333333333 0.91239436835211 121.760 > 41 43 Sb 0.16666666666667 0.83333333333333 0.91239436835211 121.760 > 41 44 Sb 0.66666666666667 0.83333333333333 0.91239436835211 121.760 > 41 45 Sb 0.33333333333333 0.16666666666667 0.08760563164789 121.760 > 37 46 Sb 0.83333333333333 0.16666666666667 0.08760563164789 121.760 > 37 47 Sb 0.33333333333333 0.66666666666667 0.08760563164789 121.760 > 37 48 Sb 0.83333333333333 0.66666666666667 0.08760563164789 121.760 > 37 49 Sb 0.00000000000000 0.00000000000000 0.24572770168544 121.760 > 41 50 Sb 0.50000000000000 0.00000000000000 0.24572770168544 121.760 > 41 51 Sb 0.00000000000000 0.50000000000000 0.24572770168544 121.760 > 41 52 Sb 0.50000000000000 0.50000000000000 0.24572770168544 121.760 > 41 53 Sb 0.16666666666667 0.33333333333333 0.42093896498122 121.760 > 37 54 Sb 0.66666666666667 0.33333333333333 0.42093896498122 121.760 > 37 55 Sb 0.16666666666667 0.83333333333333 0.42093896498122 121.760 > 37 56 Sb 0.66666666666667 0.83333333333333 0.42093896498122 121.760 > 37 57 Sb 0.33333333333333 0.16666666666667 0.57906103501878 121.760 > 41 58 Sb 0.83333333333333 0.16666666666667 0.57906103501878 121.760 > 41 59 Sb 0.33333333333333 0.66666666666667 0.57906103501878 121.760 > 41 60 Sb 0.83333333333333 0.66666666666667 0.57906103501878 121.760 > 41 61 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 61 62 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 61 63 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 61 64 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 61 65 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 65 66 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 65 67 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 65 68 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 65 69 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 69 70 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 > 69 71 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 > 69 72 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 69 73 Au 0.08333333333333 0.16666666666667 0.33333333333333 196.967 > 61 74 Au 0.58333333333333 0.16666666666667 0.33333333333333 196.967 > 61 75 Au 0.08333333333333 0.66666666666667 0.33333333333333 196.967 > 61 76 Au 0.58333333333333 0.66666666666667 0.33333333333333 196.967 > 61 77 Au 0.33333333333333 0.41666666666667 0.33333333333333 196.967 > 65 78 Au 0.83333333333333 0.41666666666667 0.33333333333333 196.967 > 65 79 Au 0.33333333333333 0.91666666666667 0.33333333333333 196.967 > 65 80 Au 0.83333333333333 0.91666666666667 0.33333333333333 196.967 > 65 81 Au 0.08333333333333 0.41666666666667 0.33333333333333 196.967 > 69 82 Au 0.58333333333333 0.41666666666667 0.33333333333333 196.967 > 69 83 Au 0.08333333333333 0.91666666666667 0.33333333333333 196.967 > 69 84 Au 0.58333333333333 0.91666666666667 0.33333333333333 196.967 > 69 85 Au 0.41666666666667 0.33333333333333 0.66666666666667 196.967 > 61 86 Au 0.91666666666667 0.33333333333333 0.66666666666667 196.967 > 61 87 Au 0.41666666666667 0.83333333333333 0.66666666666667 196.967 > 61 88 Au 0.91666666666667 0.83333333333333 0.66666666666667 196.967 > 61 89 Au 0.16666666666667 0.08333333333333 0.66666666666667 196.967 > 65 90 Au 0.66666666666667 0.08333333333333 0.66666666666667 196.967 > 65 91 Au 0.16666666666667 0.58333333333333 0.66666666666667 196.967 > 65 92 Au 0.66666666666667 0.58333333333333 0.66666666666667 196.967 > 65 93 Au 0.41666666666667 0.08333333333333 0.66666666666667 196.967 > 69 94 Au 0.91666666666667 0.08333333333333 0.66666666666667 196.967 > 69 95 Au 0.41666666666667 0.58333333333333 0.66666666666667 196.967 > 69 96 Au 0.91666666666667 0.58333333333333 0.66666666666667 196.967 > 69----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 10.6583194 0.0000000 0.0000000 0.0000000 10.6583194 0.0000000 0.0000000 0.0000000 8.0264560-------------------------- Born effective charges -------------------------- 1 Rb 1.3212780 0.0000000 0.0000000 0.0000000 1.3212780 -0.0000000 0.0000000 -0.0000000 1.7843222 2 Rb 1.2198217 0.0000000 0.0000000 0.0000000 1.2198217 -0.0000000 0.0000000 -0.0000000 1.1109815 3 Rb 1.2198217 0.0000000 0.0000000 0.0000000 1.2198217 -0.0000000 0.0000000 -0.0000000 1.1109815 4 Sb -1.8153957 -0.0000000 0.0000000 0.0000000 -1.8153957 -0.0000000 0.0000000 -0.0000000 -2.5282432 5 Sb -1.8153957 -0.0000000 0.0000000 0.0000000 -1.8153957 -0.0000000 0.0000000 -0.0000000 -2.5282432 6 Au -0.8246806 -0.0000000 0.0000000 0.0000000 0.7379273 2.0975993 0.0000000 0.4178186 0.3500671 7 Au 0.3472753 0.6766291 -1.8165742 0.6766291 -0.4340286 -1.0487996 -0.3618415 -0.2089093 0.3500671 8 Au 0.3472753 -0.6766291 1.8165742 -0.6766291 -0.4340286 -1.0487996 0.3618415 -0.2089093 0.3500671----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000001 (yzy) -0.00000001 (yzy) -0.00000001 (yyz)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 9 9 9 ]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: 0.65, Number of G-points: 297, Lambda: 0.21Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/85) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85Calculating 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 0.752 ( 0.000 0.000 0.000) 0.000 0.814 ( 0.000 0.000 0.000) 0.000 0.814 ( 0.000 0.000 0.000) 0.000 1.002 ( 0.000 0.000 0.000) 0.000 1.472 ( 0.000 0.000 0.000) 0.000 1.514 ( 0.000 0.000 0.000) 0.000 1.514 ( 0.000 0.000 0.000) 0.000 1.720 ( 0.000 0.000 0.000) 0.000 1.720 ( 0.000 0.000 0.000) 0.000 2.044 ( 0.000 0.000 0.000) 0.000 2.044 ( 0.000 0.000 0.000) 0.000 2.164 ( 0.000 0.000 0.000) 0.000 2.476 ( 0.000 0.000 0.000) 0.000 2.476 ( 0.000 0.000 0.000) 0.000 2.857 ( 0.000 0.000 0.000) 0.000 3.550 ( 0.000 0.000 0.000) 0.000 3.550 ( 0.000 0.000 0.000) 0.000 4.687 ( 0.000 0.000 0.000) 0.000 4.687 ( 0.000 0.000 0.000) 0.000 4.892 ( 0.000 0.000 0.000) 0.000 5.695 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/85) =======================q-point: ( 0.11 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.247 ( 8.686 5.015 6.512) 11.959 0.252 ( 8.343 4.817 8.243) 12.679 0.373 ( 14.816 8.554 1.074) 17.142 0.754 ( -0.820 -0.473 1.907) 2.129 0.807 ( -0.475 -0.274 0.011) 0.548 0.843 ( 0.360 0.208 -0.911) 1.002 0.988 ( -3.451 -1.993 6.108) 7.293 1.461 ( -0.971 -0.561 -0.006) 1.122 1.499 ( -1.100 -0.635 -1.838) 2.234 1.604 ( -2.443 -1.411 -1.554) 3.221 1.652 ( -4.065 -2.347 -0.912) 4.781 1.698 ( -3.372 -1.947 1.223) 4.081 2.079 ( 1.379 0.796 -1.443) 2.149 2.117 ( 4.290 2.477 2.976) 5.779 2.195 ( 2.626 1.516 -0.517) 3.076 2.454 ( -1.660 -0.959 -0.660) 2.028 2.519 ( -2.248 -1.298 0.218) 2.605 2.865 ( 0.333 0.192 1.601) 1.647 3.560 ( 1.034 0.597 -0.488) 1.290 3.574 ( 2.081 1.201 0.055) 2.403 4.688 ( 0.008 0.005 0.176) 0.177 4.707 ( -6.757 -3.901 -0.869) 7.850 5.013 ( 6.417 3.705 -2.412) 7.792 5.698 ( -1.218 -0.703 3.341) 3.625======================= Grid point 2 (3/85) =======================q-point: ( 0.22 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.443 ( 4.423 2.554 4.855) 7.046 0.461 ( 7.260 4.191 4.376) 9.456 0.637 ( 4.596 2.654 0.608) 5.342 0.761 ( 2.435 1.406 3.768) 4.701 0.812 ( 1.495 0.863 0.687) 1.858 0.881 ( 4.452 2.570 -2.398) 5.673 0.942 ( -2.412 -1.393 3.627) 4.573 1.415 ( -3.457 -1.996 -0.488) 4.021 1.446 ( -1.645 -0.950 -2.560) 3.188 1.517 ( -4.385 -2.532 -0.572) 5.096 1.578 ( -1.949 -1.125 0.612) 2.332 1.628 ( -2.943 -1.699 0.610) 3.452 2.068 ( -0.820 -0.473 -2.375) 2.557 2.228 ( 3.566 2.059 2.314) 4.723 2.261 ( 2.316 1.337 -2.698) 3.799 2.400 ( -2.511 -1.450 -0.308) 2.916 2.465 ( -1.885 -1.088 0.625) 2.264 2.885 ( 0.449 0.259 2.346) 2.402 3.591 ( 1.814 1.047 -0.664) 2.197 3.647 ( 4.211 2.431 0.273) 4.870 4.540 ( -7.434 -4.292 0.074) 8.585 4.688 ( -0.052 -0.030 0.236) 0.244 5.144 ( 5.753 3.321 -1.708) 6.859 5.680 ( -1.487 -0.858 1.822) 2.503======================= Grid point 3 (4/85) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.485 ( -1.303 -0.752 0.503) 1.587 0.619 ( 4.735 2.734 1.744) 5.739 0.658 ( 0.273 0.158 0.231) 0.391 0.841 ( 0.948 0.547 3.111) 3.299 0.908 ( 5.763 3.327 1.652) 6.856 0.926 ( 0.630 0.364 3.429) 3.506 1.027 ( 6.892 3.979 -2.098) 8.230 1.313 ( -4.817 -2.781 0.128) 5.564 1.403 ( -5.210 -3.008 -0.115) 6.017 1.406 ( -1.032 -0.596 -1.728) 2.099 1.555 ( -0.664 -0.383 0.536) 0.935 1.570 ( -2.003 -1.156 -0.370) 2.342 2.037 ( -0.658 -0.380 -2.124) 2.256 2.248 ( -1.671 -0.965 -2.035) 2.804 2.274 ( -0.385 -0.222 -1.476) 1.541 2.368 ( -0.015 -0.008 2.596) 2.596 2.455 ( 0.384 0.222 0.160) 0.471 2.906 ( 0.320 0.185 1.925) 1.960 3.632 ( 1.804 1.042 -0.493) 2.141 3.769 ( 5.984 3.455 0.421) 6.922 4.366 ( -7.568 -4.369 0.250) 8.742 4.687 ( -0.114 -0.066 0.173) 0.218 5.259 ( 4.671 2.697 -1.089) 5.503 5.648 ( -1.839 -1.062 1.053) 2.370======================= Grid point 4 (5/85) =======================q-point: ( 0.44 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.443 ( -1.346 -0.777 -0.405) 1.606 0.677 ( 0.914 0.528 0.147) 1.066 0.692 ( 1.286 0.743 0.045) 1.486 0.836 ( -1.004 -0.580 0.679) 1.343 1.024 ( 4.589 2.649 4.849) 7.182 1.059 ( 6.322 3.650 0.443) 7.314 1.110 ( 0.689 0.398 -3.666) 3.752 1.196 ( -5.530 -3.193 0.612) 6.415 1.293 ( -3.364 -1.942 0.201) 3.889 1.383 ( -0.350 -0.202 -0.739) 0.842 1.536 ( -0.690 -0.399 -0.322) 0.860 1.547 ( -0.189 -0.109 0.177) 0.281 2.021 ( -0.136 -0.079 -0.699) 0.717 2.204 ( -0.996 -0.575 -0.948) 1.491 2.242 ( -0.875 -0.505 -0.878) 1.339 2.392 ( 0.470 0.271 1.204) 1.321 2.462 ( 0.128 0.074 0.067) 0.162 2.918 ( 0.107 0.062 0.719) 0.729 3.662 ( 0.762 0.440 -0.170) 0.896 3.909 ( 4.987 2.879 0.230) 5.763 4.206 ( -5.404 -3.120 0.098) 6.241 4.686 ( -0.064 -0.037 0.059) 0.095 5.338 ( 2.132 1.231 -0.396) 2.493 5.614 ( -1.129 -0.652 0.371) 1.355======================= Grid point 10 (6/85) =======================q-point: ( 0.11 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.162 ( -0.000 8.796 -1.778) 8.973 0.243 ( -0.000 7.079 9.213) 11.619 0.473 ( -0.000 14.198 9.720) 17.207 0.792 ( -0.000 -0.540 5.499) 5.526 0.808 ( 0.000 -0.568 0.041) 0.569 0.834 ( 0.000 0.841 -1.417) 1.648 1.032 ( -0.000 -7.043 9.923) 12.168 1.461 ( 0.000 -1.095 0.034) 1.095 1.511 ( 0.000 -0.184 -0.156) 0.241 1.592 ( 0.000 -1.249 -4.646) 4.811 1.651 ( 0.000 -4.380 -2.072) 4.845 1.672 ( 0.000 -4.832 1.409) 5.033 2.079 ( 0.000 3.768 -1.784) 4.169 2.099 ( -0.000 0.513 1.044) 1.163 2.211 ( -0.000 2.759 0.571) 2.817 2.464 ( 0.000 -1.493 0.498) 1.574 2.501 ( 0.000 -2.584 -1.806) 3.152 2.876 ( -0.000 0.197 2.840) 2.847 3.566 ( -0.000 1.430 0.178) 1.441 3.580 ( -0.000 2.633 0.576) 2.695 4.688 ( -0.000 -0.048 0.286) 0.290 4.698 ( 0.000 -7.057 -1.680) 7.255 4.997 ( 0.000 7.976 -3.482) 8.703 5.717 ( -0.000 -3.098 4.594) 5.542======================= Grid point 11 (7/85) =======================q-point: ( 0.22 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.345 ( 9.103 1.530 4.239) 10.158 0.417 ( 5.899 6.678 4.032) 9.781 0.637 ( 1.828 6.492 2.452) 7.176 0.750 ( -2.097 -2.603 2.709) 4.303 0.834 ( 1.760 0.664 -1.512) 2.414 0.865 ( 0.222 3.754 3.831) 5.368 0.995 ( -2.151 -1.415 5.998) 6.528 1.435 ( -1.424 -2.339 0.050) 2.739 1.478 ( -2.968 0.893 -2.206) 3.804 1.546 ( -1.844 -2.609 -1.498) 3.528 1.584 ( -1.139 -3.294 -0.255) 3.494 1.625 ( -0.598 -4.846 0.947) 4.974 2.074 ( -1.253 0.346 -1.897) 2.300 2.166 ( 4.524 1.679 -0.498) 4.851 2.258 ( 1.201 3.904 -1.122) 4.236 2.425 ( -2.067 -1.495 -0.242) 2.563 2.466 ( -0.465 -3.095 0.144) 3.133 2.895 ( 0.236 0.168 2.824) 2.839 3.588 ( 0.339 1.970 -0.382) 2.035 3.626 ( 1.784 3.736 0.764) 4.210 4.581 ( -3.851 -7.346 -0.455) 8.307 4.688 ( -0.066 -0.287 0.275) 0.403 5.094 ( 3.796 6.249 -2.703) 7.795 5.697 ( -0.922 -2.336 2.423) 3.490======================= Grid point 12 (8/85) =======================q-point: ( 0.33 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.481 ( 3.022 -0.487 2.548) 3.983 0.581 ( 4.525 3.961 2.612) 6.557 0.668 ( -1.056 -0.083 -0.178) 1.074 0.744 ( 4.185 -3.336 2.794) 6.037 0.889 ( 0.430 -0.135 -0.105) 0.463 0.923 ( 4.313 3.914 -0.369) 5.836 1.030 ( 0.185 5.933 4.026) 7.173 1.354 ( -3.630 -4.447 0.262) 5.746 1.425 ( -2.713 0.960 -1.784) 3.386 1.471 ( -3.851 -1.256 -0.616) 4.097 1.550 ( -0.285 -2.131 0.716) 2.266 1.568 ( -0.805 -3.844 -0.215) 3.934 2.047 ( -1.288 0.669 -0.733) 1.626 2.233 ( 1.462 -0.142 -0.892) 1.719 2.288 ( -0.183 1.595 -1.730) 2.360 2.378 ( -1.380 -1.340 1.248) 2.293 2.446 ( 0.711 -0.573 0.035) 0.914 2.913 ( 0.205 0.051 1.977) 1.988 3.614 ( 1.021 1.413 -0.541) 1.825 3.724 ( 4.041 4.727 0.523) 6.241 4.426 ( -5.456 -6.718 -0.186) 8.656 4.683 ( 0.025 -0.694 0.150) 0.710 5.211 ( 4.289 4.860 -1.860) 6.744 5.663 ( -1.274 -2.443 1.157) 2.988======================= Grid point 13 (9/85) =======================q-point: ( 0.44 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.485 ( -2.437 1.388 -0.145) 2.808 0.655 ( 1.861 -0.659 -0.533) 2.045 0.670 ( 1.404 0.707 0.436) 1.631 0.847 ( 4.718 -0.939 2.778) 5.555 0.873 ( 2.676 -3.150 1.787) 4.504 1.040 ( 3.497 1.807 -2.378) 4.599 1.112 ( 1.160 5.585 1.260) 5.842 1.253 ( -2.923 -2.968 0.861) 4.254 1.374 ( -5.639 0.237 -0.232) 5.648 1.388 ( -1.729 -0.454 -0.611) 1.890 1.525 ( 0.301 -2.656 -0.892) 2.818 1.535 ( 0.119 -1.756 0.687) 1.890 2.037 ( -1.018 0.935 1.054) 1.739 2.207 ( -1.404 -1.084 -1.028) 2.050 2.285 ( -1.858 3.231 -1.327) 3.956 2.370 ( 1.060 -2.388 1.706) 3.120 2.465 ( 0.606 0.992 -0.168) 1.175 2.922 ( -0.055 -0.051 0.708) 0.712 3.642 ( 1.371 0.187 -0.369) 1.432 3.857 ( 5.085 4.751 0.051) 6.960 4.263 ( -5.707 -5.582 -0.341) 7.990 4.677 ( 0.258 -0.974 0.007) 1.008 5.314 ( 3.143 3.717 -1.059) 4.982 5.619 ( -1.156 -2.626 0.332) 2.889======================= Grid point 14 (10/85) =======================q-point: (-0.44 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.466 ( -1.463 2.925 -0.164) 3.275 0.675 ( 0.481 -0.414 -0.720) 0.960 0.686 ( 0.932 -1.669 0.158) 1.919 0.836 ( -0.647 0.125 0.277) 0.714 0.944 ( 0.565 -8.086 -2.833) 8.586 1.041 ( 4.964 -1.695 1.597) 5.484 1.189 ( -4.228 2.592 -0.461) 4.981 1.219 ( -0.918 3.822 1.035) 4.065 1.294 ( -1.258 2.226 -0.081) 2.558 1.376 ( 0.629 -0.280 0.979) 1.197 1.514 ( 1.314 -1.583 -0.769) 2.197 1.529 ( 0.703 -1.681 0.657) 1.937 2.037 ( -0.672 0.584 1.697) 1.917 2.189 ( 0.622 -0.001 -0.089) 0.628 2.287 ( -1.884 4.509 0.440) 4.907 2.365 ( 0.880 -3.122 -0.174) 3.248 2.474 ( -0.623 1.063 -0.136) 1.240 2.918 ( -0.335 -0.130 -0.538) 0.647 3.656 ( 0.650 -0.829 -0.056) 1.054 3.950 ( -0.617 0.906 -0.519) 1.212 4.158 ( 0.756 -1.060 -0.436) 1.373 4.674 ( 0.542 -0.950 -0.097) 1.098 5.365 ( -0.547 1.713 -0.240) 1.814 5.589 ( 0.817 -1.713 -0.318) 1.924======================= Grid point 15 (11/85) =======================q-point: (-0.33 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.481 ( -0.315 1.468 -0.702) 1.658 0.656 ( -1.121 -0.757 -1.162) 1.784 0.665 ( -1.686 -1.692 0.455) 2.431 0.794 ( -2.372 -7.544 -3.235) 8.544 0.854 ( 1.597 -0.356 -0.789) 1.816 1.070 ( -8.473 1.581 -1.040) 8.682 1.101 ( -1.768 -1.835 2.130) 3.321 1.243 ( 3.919 1.027 -0.372) 4.068 1.378 ( 2.876 5.693 0.003) 6.378 1.408 ( 1.217 1.220 1.864) 2.539 1.523 ( 1.766 -1.620 -0.861) 2.547 1.537 ( 1.795 -1.288 0.686) 2.313 2.046 ( 0.144 0.478 1.993) 2.055 2.224 ( 2.143 0.610 0.962) 2.427 2.313 ( -1.207 3.532 2.376) 4.425 2.337 ( 0.732 -2.499 -2.456) 3.579 2.463 ( -1.124 0.124 -0.619) 1.289 2.903 ( -0.550 -0.187 -1.301) 1.424 3.647 ( -0.630 -0.994 0.272) 1.208 3.851 ( -6.649 -2.052 -0.590) 6.984 4.262 ( 7.697 2.396 -0.451) 8.074 4.676 ( 0.661 -0.663 -0.150) 0.948 5.325 ( -4.226 -0.500 0.392) 4.273 5.610 ( 2.480 -0.204 -0.722) 2.591======================= Grid point 16 (12/85) =======================q-point: (-0.22 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.430 ( -3.520 -4.413 -3.468) 6.625 0.545 ( -6.208 -1.479 -1.494) 6.554 0.672 ( 0.314 1.489 0.339) 1.559 0.718 ( 0.484 -3.495 -0.692) 3.595 0.872 ( -0.022 0.268 -0.868) 0.909 0.949 ( -5.317 2.262 -2.521) 6.304 0.986 ( -8.540 -2.514 2.654) 9.289 1.352 ( 5.973 0.901 -0.016) 6.040 1.456 ( 1.081 2.438 2.155) 3.429 1.477 ( 3.157 3.082 0.214) 4.417 1.537 ( 2.311 -0.862 -0.935) 2.638 1.567 ( 3.053 -1.662 -0.336) 3.492 2.071 ( 0.850 0.468 1.692) 1.950 2.236 ( -1.564 -1.770 -0.582) 2.433 2.308 ( -0.347 0.690 0.654) 1.012 2.375 ( 2.258 2.171 1.050) 3.304 2.436 ( -0.157 -1.198 -1.435) 1.875 2.884 ( -0.667 -0.152 -1.134) 1.324 3.622 ( -1.603 -0.338 0.388) 1.683 3.718 ( -6.136 -1.240 -0.250) 6.265 4.426 ( 8.616 1.712 -0.254) 8.788 4.681 ( 0.495 -0.287 -0.127) 0.586 5.231 ( -5.751 -0.949 0.573) 5.857 5.648 ( 2.060 0.110 -0.724) 2.187======================= Grid point 17 (13/85) =======================q-point: (-0.11 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.280 ( -7.349 -0.000 0.000) 7.349 0.408 ( -9.002 -0.000 0.000) 9.002 0.610 ( -11.195 -0.000 0.000) 11.195 0.723 ( 2.270 0.000 -0.000) 2.270 0.836 ( -2.697 -0.000 0.000) 2.697 0.857 ( -3.087 -0.000 0.000) 3.087 0.937 ( 1.796 0.000 -0.000) 1.796 1.434 ( 2.757 0.000 -0.000) 2.757 1.497 ( 0.749 0.000 -0.000) 0.749 1.554 ( 4.384 0.000 -0.000) 4.384 1.602 ( 4.708 0.000 -0.000) 4.708 1.606 ( 3.580 0.000 -0.000) 3.580 2.092 ( 0.444 0.000 -0.000) 0.444 2.167 ( -4.095 -0.000 0.000) 4.095 2.271 ( -4.644 -0.000 0.000) 4.644 2.430 ( 1.929 0.000 -0.000) 1.929 2.461 ( 3.978 0.000 -0.000) 3.978 2.868 ( -0.604 -0.000 0.000) 0.604 3.591 ( -1.875 -0.000 0.000) 1.875 3.619 ( -4.205 -0.000 0.000) 4.205 4.585 ( 8.609 0.000 -0.000) 8.609 4.685 ( 0.192 0.000 -0.000) 0.192 5.119 ( -6.558 -0.000 0.000) 6.558 5.675 ( 1.243 0.000 -0.000) 1.243======================= Grid point 20 (14/85) =======================q-point: ( 0.22 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.307 ( -0.000 7.147 -2.002) 7.422 0.464 ( -0.000 6.485 6.934) 9.494 0.678 ( -0.000 2.204 0.493) 2.258 0.771 ( 0.000 -2.959 0.788) 3.062 0.804 ( -0.000 0.654 0.155) 0.672 0.902 ( -0.000 -0.461 4.098) 4.124 1.049 ( -0.000 3.038 5.233) 6.051 1.422 ( 0.000 -3.264 0.144) 3.267 1.507 ( -0.000 -0.197 0.182) 0.268 1.508 ( 0.000 -4.203 -2.325) 4.803 1.570 ( 0.000 -1.632 -0.897) 1.863 1.584 ( 0.000 -4.593 1.347) 4.786 2.089 ( 0.000 0.469 -0.999) 1.103 2.139 ( 0.000 4.133 -2.488) 4.824 2.273 ( 0.000 2.244 -1.400) 2.645 2.428 ( 0.000 -2.824 1.102) 3.032 2.439 ( 0.000 -1.782 0.223) 1.796 2.907 ( -0.000 -0.012 2.231) 2.231 3.605 ( -0.000 2.154 0.094) 2.156 3.659 ( -0.000 4.429 0.597) 4.469 4.527 ( 0.000 -8.849 -0.447) 8.860 4.688 ( -0.000 -0.351 0.193) 0.400 5.115 ( -0.000 6.953 -2.820) 7.504 5.688 ( -0.000 -3.162 1.796) 3.637======================= Grid point 21 (15/85) =======================q-point: ( 0.33 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.409 ( 5.117 2.073 0.767) 5.574 0.577 ( 2.278 4.221 3.436) 5.901 0.673 ( -0.736 -1.131 -0.455) 1.424 0.727 ( -1.825 -0.660 0.789) 2.095 0.855 ( 2.901 2.906 -1.587) 4.402 0.916 ( 1.078 -0.362 3.433) 3.617 1.103 ( -0.484 4.413 1.955) 4.851 1.354 ( -2.517 -5.763 0.162) 6.291 1.459 ( 0.641 -3.693 -1.784) 4.152 1.487 ( -2.456 0.056 -0.558) 2.519 1.534 ( -0.305 -2.856 1.216) 3.119 1.554 ( -1.287 -1.712 -0.184) 2.149 2.081 ( -1.258 1.306 0.168) 1.821 2.196 ( 2.632 2.243 -1.651) 3.832 2.284 ( 0.516 -0.068 -1.503) 1.591 2.399 ( -0.691 -1.490 0.585) 1.743 2.431 ( -0.281 -0.027 1.847) 1.868 2.917 ( 0.229 -0.241 1.163) 1.209 3.623 ( -0.302 1.773 -0.294) 1.823 3.727 ( 1.993 5.374 0.564) 5.759 4.414 ( -2.323 -8.732 -0.312) 9.041 4.680 ( -0.352 -0.657 0.049) 0.747 5.193 ( 2.651 5.989 -2.315) 6.947 5.655 ( -0.642 -3.481 0.868) 3.645======================= Grid point 22 (16/85) =======================q-point: ( 0.44 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.507 ( 3.374 0.626 1.986) 3.964 0.601 ( 0.144 -2.282 -2.158) 3.144 0.668 ( -0.476 0.140 -0.132) 0.514 0.744 ( 3.833 1.048 2.672) 4.788 0.880 ( -0.525 -0.470 0.749) 1.029 0.999 ( 2.823 2.975 -0.978) 4.216 1.141 ( 1.034 2.745 -0.360) 2.956 1.264 ( -1.692 -2.571 1.198) 3.302 1.421 ( -2.128 -0.466 -1.547) 2.672 1.444 ( -1.062 -1.361 -0.173) 1.735 1.484 ( -2.003 -3.345 -0.064) 3.900 1.524 ( -0.445 -1.342 0.642) 1.552 2.074 ( -1.238 0.789 1.119) 1.846 2.218 ( -0.970 -0.338 -0.953) 1.401 2.278 ( 1.840 -2.813 -0.469) 3.394 2.390 ( -1.119 1.976 0.681) 2.371 2.459 ( 0.900 2.424 1.443) 2.962 2.921 ( 0.231 -0.371 0.112) 0.451 3.629 ( -0.004 0.558 -0.463) 0.725 3.835 ( 3.532 5.688 0.263) 6.700 4.277 ( -3.589 -7.543 -0.469) 8.366 4.665 ( -0.234 -1.029 -0.058) 1.057 5.294 ( 3.412 5.020 -1.524) 6.258 5.606 ( -1.026 -3.814 0.203) 3.955======================= Grid point 23 (17/85) =======================q-point: ( 0.56 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.528 ( -2.248 2.243 -0.415) 3.203 0.612 ( 4.397 -2.936 0.185) 5.290 0.654 ( 0.320 -1.426 -1.347) 1.987 0.837 ( 1.702 -1.271 1.054) 2.372 0.871 ( 1.125 1.292 0.055) 1.714 0.976 ( -0.813 -4.159 -1.026) 4.360 1.220 ( 2.516 2.248 0.310) 3.388 1.276 ( 0.297 4.866 1.130) 5.004 1.367 ( -4.119 -0.455 -0.268) 4.153 1.389 ( -2.514 0.960 0.265) 2.704 1.452 ( 2.130 -3.383 -0.808) 4.079 1.507 ( -0.020 -2.072 0.857) 2.242 2.065 ( -1.035 0.301 1.045) 1.501 2.188 ( -0.609 -0.001 -0.532) 0.808 2.279 ( 2.293 -3.882 -0.930) 4.604 2.397 ( -2.157 3.251 1.898) 4.339 2.499 ( -0.440 2.672 0.360) 2.732 2.918 ( -0.096 -0.307 -0.547) 0.635 3.632 ( 0.693 -0.664 -0.292) 1.004 3.951 ( 2.867 4.626 -0.145) 5.444 4.147 ( -2.765 -5.264 -0.603) 5.977 4.654 ( 0.295 -1.077 -0.097) 1.121 5.384 ( 1.729 4.198 -0.707) 4.595 5.552 ( -0.209 -3.904 -0.160) 3.913======================= Grid point 24 (18/85) =======================q-point: (-0.33 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.511 ( -1.756 0.957 -0.969) 2.222 0.625 ( 1.282 -2.532 -0.041) 2.838 0.662 ( 1.338 -0.390 -0.211) 1.409 0.790 ( -4.249 -3.043 -1.333) 5.394 0.847 ( -1.107 0.335 -0.093) 1.160 1.035 ( 6.867 -0.529 1.001) 6.960 1.219 ( -5.794 2.104 -1.752) 6.409 1.243 ( -3.546 -1.636 1.741) 4.275 1.387 ( 2.586 4.106 0.410) 4.870 1.412 ( 1.287 3.341 1.008) 3.720 1.459 ( 2.487 -2.557 -1.226) 3.772 1.493 ( 0.988 -3.054 0.853) 3.321 2.059 ( -0.376 0.191 0.782) 0.888 2.206 ( 1.574 1.662 0.393) 2.323 2.271 ( 1.870 -3.635 -1.512) 4.359 2.395 ( -2.522 2.491 1.909) 4.026 2.493 ( -2.133 0.852 -0.519) 2.354 2.907 ( -0.536 -0.143 -0.601) 0.818 3.637 ( 0.683 -0.737 -0.016) 1.004 3.944 ( -5.591 -0.344 -0.386) 5.615 4.152 ( 6.140 0.357 -0.285) 6.157 4.655 ( 0.802 -0.634 -0.080) 1.025 5.396 ( -3.383 1.172 0.001) 3.581 5.550 ( 3.247 -1.305 -0.362) 3.518======================= Grid point 25 (19/85) =======================q-point: (-0.22 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.463 ( -3.301 -0.000 0.000) 3.301 0.635 ( -5.017 -0.000 0.000) 5.017 0.651 ( 2.550 0.000 -0.000) 2.550 0.702 ( -1.444 -0.000 0.000) 1.444 0.855 ( 1.052 0.000 -0.000) 1.052 1.082 ( -8.432 -0.000 0.000) 8.432 1.094 ( -2.568 -0.000 0.000) 2.568 1.248 ( 4.814 0.000 -0.000) 4.814 1.453 ( 1.813 0.000 -0.000) 1.813 1.464 ( 1.392 0.000 -0.000) 1.392 1.490 ( 1.984 0.000 -0.000) 1.984 1.496 ( 3.105 0.000 -0.000) 3.105 2.064 ( 0.538 0.000 -0.000) 0.538 2.245 ( 0.004 0.000 -0.000) 0.004 2.277 ( 2.738 0.000 -0.000) 2.738 2.382 ( -0.789 -0.000 0.000) 0.789 2.451 ( -2.363 -0.000 0.000) 2.363 2.893 ( -0.732 -0.000 0.000) 0.732 3.637 ( -0.320 -0.000 0.000) 0.320 3.826 ( -6.889 -0.000 0.000) 6.889 4.285 ( 8.225 0.000 -0.000) 8.225 4.667 ( 0.869 0.000 -0.000) 0.869 5.323 ( -5.061 -0.000 0.000) 5.061 5.602 ( 2.997 0.000 -0.000) 2.997======================= Grid point 30 (20/85) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.389 ( 0.000 2.891 -1.935) 3.479 0.602 ( -0.000 0.354 0.905) 0.972 0.676 ( -0.000 1.024 0.739) 1.263 0.758 ( 0.000 2.009 -0.880) 2.193 0.859 ( -0.000 4.844 0.247) 4.850 0.908 ( -0.000 -1.463 3.177) 3.498 1.148 ( -0.000 2.585 -0.673) 2.671 1.323 ( 0.000 -6.700 0.270) 6.705 1.383 ( 0.000 -5.114 0.205) 5.119 1.508 ( -0.000 -0.189 0.739) 0.763 1.533 ( 0.000 -1.567 0.439) 1.627 1.541 ( 0.000 -1.157 -1.580) 1.958 2.104 ( -0.000 0.692 -0.232) 0.730 2.192 ( 0.000 3.794 -2.580) 4.588 2.258 ( 0.000 -2.358 -1.327) 2.705 2.376 ( -0.000 -3.677 1.624) 4.020 2.476 ( -0.000 3.944 3.631) 5.361 2.913 ( 0.000 -0.634 -0.004) 0.634 3.647 ( -0.000 1.859 -0.073) 1.861 3.767 ( -0.000 5.805 0.308) 5.813 4.339 ( 0.000 -9.383 -0.181) 9.384 4.678 ( 0.000 -0.592 -0.073) 0.596 5.218 ( -0.000 5.770 -2.168) 6.164 5.626 ( 0.000 -3.896 0.385) 3.915======================= Grid point 31 (21/85) =======================q-point: ( 0.44 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.434 ( 3.771 0.167 -0.431) 3.799 0.584 ( -0.266 -1.678 -1.622) 2.349 0.687 ( -1.181 0.381 -0.227) 1.261 0.761 ( -1.436 3.573 1.252) 4.049 0.888 ( -0.309 0.269 0.909) 0.997 0.983 ( 3.551 4.437 0.292) 5.690 1.131 ( -0.853 -2.058 -1.949) 2.960 1.264 ( 0.852 -2.724 0.177) 2.859 1.372 ( 1.429 -2.445 1.909) 3.415 1.478 ( -2.787 -0.378 -1.374) 3.130 1.505 ( -1.259 -1.371 1.484) 2.381 1.525 ( -0.496 -0.830 -1.233) 1.567 2.100 ( -0.717 0.204 0.058) 0.747 2.212 ( 0.623 -1.269 -0.887) 1.669 2.232 ( -0.271 -0.775 -1.550) 1.754 2.366 ( 2.256 -1.889 0.473) 2.981 2.534 ( -1.168 5.208 4.221) 6.805 2.906 ( 0.437 -0.884 -0.848) 1.301 3.649 ( -1.261 1.078 -0.236) 1.676 3.848 ( 2.044 6.078 0.254) 6.418 4.235 ( -1.302 -8.443 -0.235) 8.546 4.665 ( -0.630 -0.624 -0.120) 0.895 5.284 ( 2.391 4.789 -1.490) 5.556 5.583 ( -0.680 -3.831 0.047) 3.891======================= Grid point 32 (22/85) =======================q-point: ( 0.56 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.501 ( 4.338 -1.949 -0.486) 4.781 0.568 ( 0.273 0.675 0.192) 0.753 0.643 ( -2.069 -0.825 -1.250) 2.555 0.810 ( 2.294 2.873 1.085) 3.833 0.879 ( -0.843 -0.967 0.500) 1.377 0.973 ( -3.209 -2.264 -1.389) 4.165 1.180 ( 4.631 2.245 0.685) 5.191 1.290 ( 2.876 0.623 -1.304) 3.219 1.388 ( 0.468 -0.619 2.131) 2.268 1.420 ( -2.461 -0.345 -0.943) 2.658 1.461 ( -3.211 0.306 0.561) 3.273 1.498 ( -0.864 -1.656 -0.381) 1.906 2.087 ( -0.928 0.027 0.253) 0.963 2.191 ( 0.581 -2.352 -0.786) 2.547 2.213 ( -0.372 -0.706 -0.057) 0.800 2.410 ( 2.621 0.230 -0.165) 2.636 2.570 ( -2.147 3.570 2.318) 4.767 2.904 ( 0.706 -0.599 -0.763) 1.200 3.630 ( -1.108 0.054 -0.214) 1.130 3.951 ( 2.958 5.155 0.178) 5.947 4.129 ( -2.181 -6.031 -0.376) 6.424 4.648 ( -0.530 -0.512 -0.076) 0.741 5.374 ( 3.616 3.661 -0.685) 5.191 5.528 ( -1.451 -3.384 -0.013) 3.682======================= Grid point 33 (23/85) =======================q-point: (-0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.527 ( 0.507 0.000 -0.000) 0.507 0.604 ( -0.621 -0.000 0.000) 0.621 0.617 ( 3.074 0.000 -0.000) 3.074 0.834 ( -2.580 -0.000 0.000) 2.580 0.895 ( -3.625 -0.000 0.000) 3.625 0.913 ( 6.280 0.000 -0.000) 6.280 1.247 ( 0.986 0.000 -0.000) 0.986 1.333 ( -1.875 -0.000 0.000) 1.875 1.383 ( 0.700 0.000 -0.000) 0.700 1.386 ( 0.649 0.000 -0.000) 0.649 1.436 ( -0.705 -0.000 0.000) 0.705 1.467 ( -0.442 -0.000 0.000) 0.442 2.072 ( -0.831 -0.000 0.000) 0.831 2.203 ( 1.760 0.000 -0.000) 1.760 2.205 ( 0.646 0.000 -0.000) 0.646 2.436 ( -0.101 -0.000 0.000) 0.101 2.547 ( -2.993 -0.000 0.000) 2.993 2.908 ( 0.162 0.000 -0.000) 0.162 3.621 ( 0.292 0.000 -0.000) 0.292 4.033 ( -4.339 -0.000 0.000) 4.339 4.054 ( 4.796 0.000 -0.000) 4.796 4.641 ( 0.224 0.000 -0.000) 0.224 5.464 ( -3.022 -0.000 0.000) 3.022 5.469 ( 4.408 0.000 -0.000) 4.408======================= Grid point 40 (24/85) =======================q-point: ( 0.44 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.400 ( 0.000 0.273 -0.845) 0.888 0.559 ( 0.000 -1.467 -1.482) 2.085 0.702 ( -0.000 0.402 -0.096) 0.414 0.833 ( -0.000 4.617 -0.320) 4.629 0.900 ( -0.000 -2.434 1.829) 3.044 0.992 ( -0.000 7.417 0.118) 7.418 1.121 ( 0.000 -1.662 -2.144) 2.713 1.174 ( 0.000 -7.743 0.082) 7.743 1.386 ( -0.000 2.244 3.754) 4.374 1.481 ( 0.000 -2.448 -2.926) 3.815 1.512 ( -0.000 -0.161 0.660) 0.680 1.519 ( 0.000 -0.166 -0.182) 0.246 2.105 ( 0.000 0.009 -0.223) 0.223 2.184 ( 0.000 -2.496 -0.862) 2.641 2.239 ( 0.000 2.953 -1.877) 3.499 2.320 ( -0.000 -3.084 1.540) 3.447 2.611 ( -0.000 3.552 3.241) 4.809 2.886 ( 0.000 -0.944 -1.125) 1.468 3.673 ( -0.000 0.729 -0.063) 0.732 3.889 ( -0.000 5.303 0.102) 5.304 4.165 ( 0.000 -6.746 -0.073) 6.746 4.667 ( 0.000 -0.309 -0.091) 0.322 5.296 ( -0.000 3.052 -0.881) 3.177 5.556 ( 0.000 -2.570 -0.022) 2.570======================= Grid point 41 (25/85) =======================q-point: (-0.44 -0.56 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.426 ( 2.972 0.000 -0.000) 2.972 0.553 ( 0.770 0.000 -0.000) 0.770 0.685 ( -2.290 -0.000 0.000) 2.290 0.828 ( -2.075 -0.000 0.000) 2.075 0.882 ( -0.098 -0.000 0.000) 0.098 1.027 ( -4.511 -0.000 0.000) 4.511 1.110 ( 5.296 0.000 -0.000) 5.296 1.200 ( 5.026 0.000 -0.000) 5.026 1.416 ( -0.859 -0.000 0.000) 0.859 1.438 ( -0.932 -0.000 0.000) 0.932 1.503 ( -1.098 -0.000 0.000) 1.098 1.505 ( -1.375 -0.000 0.000) 1.375 2.100 ( -0.524 -0.000 0.000) 0.524 2.164 ( -0.029 -0.000 0.000) 0.029 2.237 ( -1.472 -0.000 0.000) 1.472 2.347 ( 3.798 0.000 -0.000) 3.798 2.628 ( -1.256 -0.000 0.000) 1.256 2.884 ( 0.696 0.000 -0.000) 0.696 3.659 ( -1.709 -0.000 0.000) 1.709 3.939 ( 1.953 0.000 -0.000) 1.953 4.118 ( -0.921 -0.000 0.000) 0.921 4.658 ( -0.748 -0.000 0.000) 0.748 5.333 ( 2.616 0.000 -0.000) 2.616 5.533 ( -0.974 -0.000 0.000) 0.974======================= Grid point 93 (26/85) =======================q-point: ( 0.11 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.176 ( -0.000 0.000 11.086) 11.086 0.176 ( -0.000 0.000 11.086) 11.086 0.367 ( -0.000 0.000 21.529) 21.529 0.814 ( -0.000 0.000 0.010) 0.010 0.814 ( -0.000 0.000 0.010) 0.010 0.830 ( -0.000 0.000 3.612) 3.612 1.365 ( -0.000 0.000 1.928) 1.928 1.472 ( -0.000 0.000 0.033) 0.033 1.500 ( 0.000 -0.000 -1.890) 1.890 1.500 ( 0.000 -0.000 -1.890) 1.890 1.714 ( 0.000 -0.000 -0.594) 0.594 1.714 ( 0.000 -0.000 -0.594) 0.594 2.062 ( -0.000 0.000 2.109) 2.109 2.062 ( -0.000 0.000 2.109) 2.109 2.300 ( 0.000 -0.000 -10.311) 10.311 2.474 ( 0.000 -0.000 -0.319) 0.319 2.474 ( 0.000 -0.000 -0.319) 0.319 2.904 ( -0.000 0.000 4.495) 4.495 3.548 ( 0.000 -0.000 -0.203) 0.203 3.548 ( 0.000 -0.000 -0.203) 0.203 4.691 ( -0.000 0.000 0.503) 0.503 4.691 ( -0.000 0.000 0.503) 0.503 4.890 ( 0.000 -0.000 -0.178) 0.178 5.851 ( 0.000 -0.000 -0.107) 0.107======================= Grid point 94 (27/85) =======================q-point: ( 0.22 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.288 ( 9.366 5.407 3.160) 11.267 0.379 ( 6.194 3.576 7.863) 10.629 0.537 ( 5.116 2.954 12.466) 13.795 0.806 ( -0.944 -0.545 1.873) 2.167 0.808 ( -0.355 -0.205 0.084) 0.418 0.852 ( 0.019 0.011 4.969) 4.969 1.130 ( -9.793 -5.654 9.575) 14.817 1.457 ( -1.536 -0.887 -2.734) 3.259 1.462 ( -1.196 -0.690 -0.480) 1.461 1.561 ( 0.052 0.030 -3.700) 3.700 1.647 ( -3.243 -1.873 0.096) 3.746 1.695 ( -2.381 -1.375 -0.531) 2.800 2.055 ( 0.327 0.189 -1.422) 1.472 2.162 ( 4.200 2.425 2.694) 5.548 2.178 ( 0.059 0.034 -2.364) 2.364 2.445 ( -1.683 -0.972 -0.557) 2.022 2.503 ( -0.571 -0.330 -1.752) 1.872 2.913 ( -0.305 -0.176 3.480) 3.498 3.553 ( 0.861 0.497 -0.419) 1.079 3.581 ( 2.115 1.221 0.556) 2.504 4.684 ( -4.485 -2.589 -1.491) 5.389 4.693 ( -0.062 -0.036 0.496) 0.501 4.967 ( 6.697 3.867 -2.346) 8.082 5.764 ( -3.748 -2.164 3.622) 5.644======================= Grid point 95 (28/85) =======================q-point: ( 0.33 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.502 ( 1.357 0.784 2.679) 3.104 0.506 ( 7.404 4.274 2.043) 8.790 0.664 ( 1.192 0.688 2.000) 2.428 0.825 ( 2.349 1.356 0.956) 2.876 0.825 ( 3.295 1.903 0.610) 3.854 0.885 ( 0.310 0.179 5.899) 5.909 1.022 ( -3.147 -1.817 6.097) 7.098 1.396 ( -2.396 -1.383 -1.743) 3.270 1.424 ( -1.920 -1.108 -0.387) 2.250 1.504 ( -3.456 -1.995 -1.125) 4.146 1.590 ( -1.860 -1.074 0.778) 2.284 1.624 ( -3.032 -1.750 -0.805) 3.592 2.039 ( -0.598 -0.345 -0.756) 1.024 2.222 ( 2.478 1.431 -2.066) 3.529 2.246 ( 1.867 1.078 -0.103) 2.158 2.406 ( -1.276 -0.737 1.081) 1.828 2.463 ( -1.547 -0.893 -0.589) 1.881 2.923 ( -0.045 -0.026 1.787) 1.788 3.582 ( 1.801 1.040 -0.434) 2.125 3.655 ( 4.067 2.348 0.539) 4.727 4.537 ( -7.107 -4.103 -0.391) 8.215 4.693 ( -0.160 -0.092 0.298) 0.351 5.110 ( 6.443 3.720 -2.288) 7.784 5.711 ( -2.480 -1.432 1.914) 3.444======================= Grid point 96 (29/85) =======================q-point: ( 0.44 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.482 ( -2.343 -1.353 -0.759) 2.810 0.640 ( 3.477 2.008 0.981) 4.133 0.663 ( -0.154 -0.089 0.239) 0.298 0.876 ( -0.682 -0.393 0.572) 0.973 0.926 ( 5.342 3.084 0.656) 6.203 0.954 ( 4.568 2.637 1.505) 5.485 1.045 ( 1.942 1.121 2.904) 3.668 1.319 ( -4.308 -2.488 0.675) 5.021 1.389 ( -0.648 -0.374 -0.409) 0.852 1.403 ( -4.849 -2.799 0.441) 5.616 1.559 ( -1.977 -1.141 -1.039) 2.508 1.562 ( -0.897 -0.518 0.460) 1.133 2.034 ( -0.082 -0.047 2.261) 2.263 2.223 ( -1.332 -0.769 -1.277) 1.999 2.246 ( -0.679 -0.392 -2.110) 2.251 2.404 ( -0.070 -0.040 1.954) 1.955 2.452 ( 0.596 0.344 -0.172) 0.710 2.926 ( -0.190 -0.109 0.295) 0.368 3.625 ( 1.918 1.107 -0.329) 2.239 3.772 ( 5.794 3.345 -0.106) 6.691 4.363 ( -7.526 -4.345 -0.544) 8.708 4.689 ( -0.205 -0.118 0.043) 0.240 5.238 ( 5.277 3.047 -1.593) 6.298 5.661 ( -2.377 -1.372 0.617) 2.813======================= Grid point 97 (30/85) =======================q-point: ( 0.56 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.435 ( -0.793 -0.458 -0.649) 1.122 0.668 ( 0.799 0.461 -1.153) 1.477 0.696 ( 0.987 0.570 0.326) 1.185 0.846 ( -1.558 -0.899 0.549) 1.881 1.056 ( -0.766 -0.442 -2.785) 2.922 1.057 ( 5.727 3.307 -0.650) 6.645 1.085 ( 4.297 2.481 1.988) 5.345 1.201 ( -5.967 -3.445 0.016) 6.890 1.306 ( -3.454 -1.994 1.785) 4.369 1.388 ( 0.203 0.117 1.374) 1.394 1.529 ( -0.221 -0.128 -0.594) 0.646 1.549 ( -0.404 -0.233 0.062) 0.471 2.050 ( -0.266 -0.154 4.209) 4.220 2.193 ( -0.090 -0.052 -0.403) 0.416 2.228 ( 0.245 0.141 -0.885) 0.929 2.401 ( -0.805 -0.465 0.021) 0.930 2.464 ( 0.116 0.067 0.300) 0.329 2.918 ( -0.394 -0.228 -0.741) 0.870 3.659 ( 0.951 0.549 -0.131) 1.106 3.904 ( 4.853 2.802 -0.858) 5.669 4.200 ( -5.333 -3.079 -0.840) 6.215 4.685 ( -0.110 -0.063 -0.166) 0.209 5.328 ( 2.750 1.588 -0.896) 3.299 5.614 ( -1.503 -0.868 -0.352) 1.771======================= Grid point 98 (31/85) =======================q-point: (-0.33 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.445 ( 1.507 0.870 -0.113) 1.744 0.664 ( -0.793 -0.458 -1.418) 1.688 0.694 ( -1.376 -0.794 0.254) 1.609 0.831 ( 0.072 0.042 0.138) 0.162 0.949 ( -4.881 -2.818 -4.571) 7.257 1.043 ( -6.973 -4.026 -1.467) 8.184 1.165 ( -1.056 -0.610 3.034) 3.270 1.186 ( 5.590 3.227 -0.550) 6.478 1.292 ( 2.894 1.671 0.048) 3.342 1.407 ( 0.608 0.351 2.240) 2.348 1.539 ( 1.054 0.608 0.071) 1.219 1.544 ( -0.015 -0.009 -0.286) 0.287 2.062 ( -0.295 -0.170 3.953) 3.968 2.222 ( 1.999 1.154 1.386) 2.692 2.255 ( 1.971 1.138 0.880) 2.441 2.365 ( -1.745 -1.008 -2.199) 2.983 2.459 ( -0.507 -0.293 -0.385) 0.701 2.902 ( -0.536 -0.309 -1.010) 1.184 3.664 ( -0.532 -0.307 0.172) 0.638 3.899 ( -4.815 -2.780 -0.962) 5.643 4.197 ( 5.487 3.168 -0.958) 6.408 4.683 ( 0.055 0.032 -0.279) 0.286 5.340 ( -1.587 -0.916 -0.262) 1.851 5.603 ( 0.916 0.529 -1.022) 1.470======================= Grid point 99 (32/85) =======================q-point: (-0.22 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.466 ( -0.445 -0.257 -1.965) 2.032 0.591 ( -5.943 -3.431 -1.571) 7.040 0.661 ( -0.270 -0.156 0.608) 0.684 0.801 ( -2.814 -1.625 -2.003) 3.817 0.875 ( 0.763 0.441 -2.294) 2.457 0.881 ( -5.525 -3.190 -1.613) 6.581 1.083 ( -6.449 -3.724 4.229) 8.564 1.314 ( 5.385 3.109 0.238) 6.223 1.401 ( 5.477 3.162 -0.416) 6.338 1.439 ( 1.132 0.654 2.496) 2.818 1.546 ( 0.490 0.283 -0.573) 0.805 1.571 ( 1.539 0.889 -0.300) 1.803 2.079 ( 0.189 0.109 2.763) 2.772 2.279 ( -2.459 -1.420 -1.427) 3.178 2.280 ( 1.899 1.096 1.779) 2.824 2.339 ( 2.535 1.463 -0.414) 2.956 2.439 ( -0.521 -0.301 -1.693) 1.796 2.885 ( -0.584 -0.337 -0.256) 0.721 3.639 ( -1.625 -0.938 0.456) 1.931 3.763 ( -5.697 -3.289 -0.302) 6.585 4.357 ( 7.799 4.503 -0.795) 9.040 4.684 ( 0.135 0.078 -0.242) 0.288 5.266 ( -4.249 -2.453 -0.274) 4.914 5.633 ( 1.737 1.003 -0.853) 2.180======================= Grid point 100 (33/85) =======================q-point: (-0.11 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.364 ( -6.572 -3.794 -5.009) 9.093 0.408 ( -8.478 -4.895 -0.535) 9.804 0.656 ( -3.925 -2.266 2.280) 5.074 0.745 ( 0.113 0.065 1.255) 1.262 0.805 ( -0.807 -0.466 -0.219) 0.958 0.880 ( -1.112 -0.642 -1.043) 1.654 0.965 ( -3.367 -1.944 5.165) 6.465 1.419 ( 3.030 1.749 0.186) 3.504 1.487 ( 1.635 0.944 2.320) 2.992 1.522 ( 4.829 2.788 0.021) 5.576 1.573 ( 2.661 1.536 0.062) 3.073 1.603 ( 1.866 1.077 -2.503) 3.302 2.095 ( 0.283 0.163 0.743) 0.812 2.184 ( -4.036 -2.330 -3.186) 5.646 2.287 ( -2.362 -1.364 0.198) 2.735 2.411 ( 2.753 1.590 1.010) 3.336 2.446 ( 2.234 1.290 -1.225) 2.856 2.875 ( -0.500 -0.288 1.190) 1.322 3.600 ( -1.818 -1.050 0.478) 2.153 3.649 ( -4.023 -2.323 0.508) 4.673 4.535 ( 7.713 4.453 -0.502) 8.921 4.686 ( 0.101 0.058 -0.025) 0.119 5.150 ( -5.461 -3.153 -1.183) 6.416 5.668 ( 1.416 0.817 0.424) 1.689======================= Grid point 103 (34/85) =======================q-point: ( 0.22 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.214 ( -0.000 0.711 7.098) 7.134 0.410 ( -0.000 4.662 10.114) 11.137 0.608 ( -0.000 4.803 6.736) 8.273 0.809 ( 0.000 -0.503 0.078) 0.509 0.815 ( 0.000 -0.508 -0.696) 0.862 0.902 ( -0.000 1.903 8.510) 8.720 1.184 ( -0.000 -11.549 8.423) 14.295 1.462 ( 0.000 -1.066 0.038) 1.067 1.496 ( 0.000 0.749 -1.756) 1.909 1.499 ( 0.000 0.700 -5.803) 5.845 1.647 ( 0.000 -3.879 0.611) 3.927 1.688 ( 0.000 -3.742 0.612) 3.792 2.068 ( -0.000 1.585 0.348) 1.622 2.092 ( 0.000 -1.802 -2.107) 2.773 2.206 ( -0.000 3.427 -0.355) 3.445 2.469 ( 0.000 -0.881 0.222) 0.909 2.471 ( 0.000 -0.929 -1.802) 2.027 2.926 ( -0.000 -0.790 2.479) 2.602 3.566 ( -0.000 1.560 -0.043) 1.561 3.584 ( -0.000 3.319 -0.070) 3.320 4.674 ( 0.000 -5.086 -1.140) 5.212 4.695 ( -0.000 -0.202 0.549) 0.585 4.955 ( -0.000 6.806 -1.669) 7.007 5.777 ( -0.000 -4.611 2.681) 5.334======================= Grid point 104 (35/85) =======================q-point: ( 0.33 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.379 ( 10.069 1.764 2.409) 10.503 0.522 ( 1.988 3.640 6.490) 7.702 0.667 ( 0.530 1.418 1.464) 2.106 0.781 ( -0.802 -2.588 1.319) 3.013 0.816 ( 0.925 0.390 -0.785) 1.274 0.948 ( -0.927 0.749 5.659) 5.783 1.092 ( -3.258 -3.548 6.091) 7.766 1.435 ( -1.387 -1.726 -0.431) 2.256 1.440 ( -2.978 1.257 -2.095) 3.851 1.513 ( -0.176 -1.108 -2.376) 2.628 1.593 ( -1.165 -3.618 1.056) 3.945 1.634 ( -1.707 -4.028 0.310) 4.386 2.056 ( -0.918 1.240 0.303) 1.572 2.152 ( 4.874 0.989 -0.860) 5.047 2.245 ( 0.789 2.486 -0.854) 2.745 2.428 ( -1.713 -0.848 0.570) 1.995 2.464 ( -0.405 -1.807 -0.248) 1.868 2.928 ( 0.055 -0.440 0.755) 0.876 3.581 ( 0.030 2.046 -0.358) 2.077 3.637 ( 1.878 3.778 0.528) 4.252 4.574 ( -3.606 -6.981 -0.430) 7.869 4.693 ( -0.141 -0.478 0.361) 0.615 5.055 ( 4.081 6.291 -2.162) 7.804 5.732 ( -1.455 -3.439 1.869) 4.176======================= Grid point 105 (36/85) =======================q-point: ( 0.44 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.506 ( 0.755 -0.017 0.792) 1.094 0.603 ( 2.853 2.096 0.262) 3.550 0.670 ( -0.720 -0.605 0.353) 1.004 0.791 ( 5.107 -3.452 2.633) 6.703 0.864 ( 2.966 1.912 -1.684) 3.910 0.960 ( 0.363 1.082 3.148) 3.348 1.077 ( -0.851 1.953 1.962) 2.896 1.360 ( -3.268 -4.267 0.511) 5.399 1.404 ( -1.838 1.103 -0.849) 2.305 1.463 ( -3.012 -1.111 -0.218) 3.217 1.560 ( -0.258 -2.103 0.557) 2.191 1.562 ( -1.787 -3.470 -0.552) 3.942 2.064 ( -0.790 1.201 2.942) 3.275 2.217 ( 1.216 0.040 -0.859) 1.489 2.263 ( -0.467 2.265 -1.410) 2.708 2.402 ( -0.414 -1.591 1.557) 2.264 2.446 ( 0.221 -0.194 0.152) 0.331 2.926 ( 0.030 -0.247 -0.688) 0.732 3.607 ( 1.069 1.341 -0.400) 1.761 3.730 ( 3.662 4.668 0.211) 5.937 4.421 ( -5.522 -6.737 -0.502) 8.726 4.685 ( -0.068 -0.833 0.095) 0.841 5.181 ( 4.778 5.113 -1.851) 7.239 5.679 ( -1.740 -3.084 0.763) 3.622======================= Grid point 106 (37/85) =======================q-point: ( 0.56 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.477 ( -3.096 1.952 -0.785) 3.743 0.645 ( 1.606 -0.705 -1.075) 2.057 0.673 ( 1.538 -0.362 -0.009) 1.580 0.863 ( 0.800 -0.416 -0.391) 0.983 0.899 ( 5.448 -3.405 0.919) 6.490 1.022 ( 1.722 -0.604 -0.123) 1.829 1.118 ( 1.892 6.171 -0.614) 6.484 1.265 ( -3.418 -2.678 0.561) 4.378 1.383 ( -5.001 -0.472 1.668) 5.293 1.390 ( -0.620 -0.545 0.813) 1.159 1.512 ( 0.185 -2.585 -0.810) 2.715 1.543 ( 0.039 -1.413 0.257) 1.437 2.074 ( -0.474 -0.224 3.147) 3.191 2.195 ( -1.393 -0.871 -0.494) 1.716 2.272 ( -1.367 4.129 -0.263) 4.357 2.391 ( -0.061 -1.979 1.344) 2.393 2.464 ( 0.751 0.785 0.276) 1.121 2.917 ( -0.192 -0.120 -1.368) 1.386 3.637 ( 1.568 0.143 -0.290) 1.601 3.853 ( 4.621 4.824 -0.493) 6.699 4.253 ( -5.798 -5.567 -0.850) 8.083 4.676 ( 0.179 -1.018 -0.142) 1.043 5.295 ( 3.653 4.068 -1.297) 5.619 5.620 ( -1.547 -2.897 -0.178) 3.288======================= Grid point 107 (38/85) =======================q-point: (-0.33 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.461 ( -1.136 2.860 -0.587) 3.133 0.654 ( 0.524 -0.365 -2.043) 2.140 0.689 ( 1.179 -1.553 0.188) 1.958 0.843 ( -1.181 0.048 0.512) 1.288 0.896 ( -1.199 -7.900 -2.786) 8.463 1.057 ( 6.220 -0.988 0.259) 6.303 1.175 ( -6.423 0.986 -1.347) 6.636 1.232 ( 1.059 6.763 -0.080) 6.846 1.302 ( -2.594 -0.380 1.652) 3.099 1.403 ( 1.216 -0.287 2.313) 2.629 1.504 ( 1.596 -1.997 -0.522) 2.609 1.536 ( 0.495 -0.996 0.215) 1.132 2.077 ( -0.045 -1.073 2.814) 3.012 2.186 ( 1.388 0.216 -0.345) 1.447 2.294 ( -0.299 2.819 -0.140) 2.838 2.368 ( -1.766 -0.406 1.168) 2.156 2.471 ( -0.814 0.230 -0.016) 0.846 2.904 ( -0.423 -0.026 -1.015) 1.100 3.655 ( 0.915 -0.812 -0.056) 1.224 3.938 ( -0.849 1.169 -0.804) 1.654 4.146 ( 0.787 -0.811 -0.950) 1.476 4.671 ( 0.496 -0.897 -0.288) 1.065 5.358 ( -0.053 2.142 -0.633) 2.235 5.579 ( 0.468 -1.685 -0.954) 1.992======================= Grid point 108 (39/85) =======================q-point: (-0.22 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.464 ( -1.050 0.510 -1.309) 1.754 0.634 ( -1.375 -0.690 -1.501) 2.149 0.674 ( -1.554 -1.376 0.563) 2.151 0.760 ( -1.692 -6.200 -1.207) 6.539 0.851 ( 0.794 0.310 0.424) 0.952 1.033 ( -8.998 1.804 -2.832) 9.604 1.143 ( -0.033 -1.914 2.090) 2.834 1.243 ( 2.541 0.704 0.466) 2.678 1.372 ( 3.216 5.853 -0.762) 6.722 1.441 ( 1.282 0.898 2.374) 2.844 1.510 ( 1.815 -2.216 -0.841) 2.986 1.544 ( 1.409 -0.987 0.181) 1.729 2.083 ( 0.402 -1.101 2.175) 2.471 2.233 ( 2.562 0.454 0.132) 2.605 2.297 ( 0.668 -1.825 -2.618) 3.261 2.357 ( -1.951 3.901 3.011) 5.300 2.443 ( -1.499 -0.627 -1.483) 2.200 2.894 ( -0.516 0.009 0.231) 0.566 3.650 ( -0.383 -1.058 0.134) 1.133 3.843 ( -6.464 -1.700 -0.318) 6.691 4.252 ( 7.728 2.827 -0.786) 8.267 4.673 ( 0.664 -0.533 -0.268) 0.893 5.324 ( -4.089 -0.266 -0.617) 4.144 5.598 ( 2.487 0.232 -0.844) 2.636======================= Grid point 109 (40/85) =======================q-point: (-0.11 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.401 ( -4.423 -1.348 -0.144) 4.626 0.540 ( -6.788 -0.436 0.984) 6.873 0.677 ( 1.189 0.752 0.147) 1.415 0.716 ( 0.544 -2.513 0.371) 2.598 0.874 ( 0.619 0.509 1.122) 1.379 0.894 ( -6.771 2.597 -2.998) 7.847 1.053 ( -6.252 -3.561 4.327) 8.397 1.352 ( 6.202 0.775 0.052) 6.250 1.474 ( 3.212 2.889 -0.272) 4.329 1.488 ( 1.164 0.744 1.164) 1.807 1.524 ( 3.076 -0.256 -0.494) 3.125 1.560 ( 1.887 -1.297 -0.515) 2.347 2.085 ( 0.431 -1.212 -0.005) 1.286 2.219 ( -2.693 -0.422 -1.394) 3.062 2.307 ( 0.444 0.356 -0.921) 1.083 2.400 ( 1.014 2.834 1.257) 3.261 2.408 ( 0.746 -1.477 -1.008) 1.938 2.890 ( -0.479 0.020 1.691) 1.757 3.625 ( -1.458 -0.720 0.030) 1.627 3.719 ( -5.887 -1.127 0.396) 6.007 4.420 ( 8.682 2.177 -0.431) 8.961 4.680 ( 0.554 -0.132 -0.044) 0.572 5.224 ( -5.877 -0.804 -1.447) 6.105 5.645 ( 2.339 0.663 0.350) 2.457======================= Grid point 113 (41/85) =======================q-point: ( 0.33 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.312 ( -0.000 3.268 2.583) 4.166 0.576 ( -0.000 3.167 6.357) 7.102 0.678 ( 0.000 0.433 -0.187) 0.472 0.769 ( 0.000 -2.942 -0.378) 2.967 0.809 ( -0.000 0.802 0.445) 0.917 0.966 ( -0.000 -2.509 3.029) 3.933 1.119 ( -0.000 -1.085 3.944) 4.091 1.424 ( 0.000 -3.136 0.090) 3.137 1.460 ( 0.000 -1.287 -3.155) 3.407 1.496 ( 0.000 0.862 -1.456) 1.692 1.577 ( 0.000 -3.668 1.281) 3.885 1.606 ( 0.000 -4.613 1.211) 4.769 2.087 ( -0.000 1.290 1.368) 1.880 2.113 ( -0.000 2.866 -0.741) 2.961 2.255 ( 0.000 1.869 -0.832) 2.045 2.443 ( 0.000 -2.234 0.899) 2.408 2.448 ( -0.000 0.048 0.758) 0.759 2.922 ( 0.000 -0.546 -0.672) 0.866 3.604 ( -0.000 2.151 -0.221) 2.162 3.665 ( -0.000 4.562 0.164) 4.565 4.523 ( 0.000 -8.640 -0.137) 8.641 4.691 ( -0.000 -0.618 0.281) 0.679 5.076 ( -0.000 6.914 -2.024) 7.204 5.713 ( 0.000 -4.198 1.394) 4.423======================= Grid point 114 (42/85) =======================q-point: ( 0.44 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.425 ( 6.943 0.776 1.432) 7.131 0.609 ( -1.064 -0.282 0.131) 1.109 0.677 ( -0.161 0.252 0.841) 0.892 0.741 ( -0.170 -1.267 1.374) 1.877 0.840 ( 1.509 2.771 -0.392) 3.180 0.965 ( 1.052 -0.677 2.436) 2.738 1.116 ( -1.215 0.755 0.104) 1.434 1.359 ( -2.252 -5.225 0.584) 5.719 1.431 ( -0.261 -1.301 -1.368) 1.906 1.480 ( -1.485 -0.494 -0.546) 1.657 1.545 ( -0.177 -1.948 0.224) 1.969 1.559 ( -1.652 -3.511 0.684) 3.940 2.100 ( -0.623 0.429 2.052) 2.187 2.176 ( 3.405 1.887 -0.576) 3.935 2.269 ( 0.599 -0.021 -0.471) 0.763 2.414 ( -0.930 -1.917 1.198) 2.444 2.459 ( -0.946 2.482 1.765) 3.189 2.912 ( 0.266 -0.478 -1.861) 1.940 3.617 ( -0.524 1.830 -0.456) 1.958 3.733 ( 2.053 5.256 0.217) 5.647 4.410 ( -2.498 -8.727 -0.164) 9.079 4.681 ( -0.393 -0.865 0.119) 0.957 5.161 ( 2.886 6.209 -1.718) 7.059 5.668 ( -0.868 -4.208 0.780) 4.367======================= Grid point 115 (43/85) =======================q-point: ( 0.56 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.534 ( 2.630 1.083 1.486) 3.209 0.570 ( 0.613 -2.722 -1.676) 3.255 0.654 ( -1.028 -1.134 -1.590) 2.207 0.779 ( 3.309 0.454 1.668) 3.733 0.882 ( 0.352 0.990 -0.431) 1.136 1.002 ( 0.149 -0.615 1.033) 1.211 1.125 ( 2.485 3.716 -1.391) 4.681 1.282 ( -1.683 -2.629 0.916) 3.253 1.407 ( -1.318 -0.277 -0.210) 1.363 1.450 ( -0.881 -1.041 1.007) 1.695 1.485 ( -2.827 -3.248 0.199) 4.310 1.528 ( 0.005 -1.471 -0.191) 1.484 2.094 ( -0.843 -0.401 1.190) 1.513 2.211 ( -0.979 -0.407 0.348) 1.116 2.268 ( 1.744 -2.848 -0.898) 3.458 2.413 ( 0.912 0.284 2.383) 2.567 2.483 ( -1.586 4.656 1.304) 5.089 2.904 ( 0.442 -0.199 -2.245) 2.296 3.622 ( 0.021 0.631 -0.444) 0.772 3.837 ( 3.268 5.693 -0.018) 6.564 4.269 ( -3.864 -7.513 -0.467) 8.461 4.665 ( -0.294 -1.103 -0.034) 1.142 5.272 ( 3.707 5.422 -1.233) 6.683 5.609 ( -1.322 -4.099 0.190) 4.311======================= Grid point 116 (44/85) =======================q-point: ( 0.67 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.518 ( -2.319 1.694 -0.763) 2.971 0.617 ( 3.505 -0.623 -0.561) 3.604 0.627 ( 1.046 -2.520 -1.345) 3.042 0.843 ( 1.414 -0.423 -0.524) 1.566 0.869 ( -1.339 -0.222 0.275) 1.384 0.969 ( 1.176 -3.053 -0.278) 3.283 1.230 ( 1.283 1.753 0.879) 2.343 1.271 ( 0.987 5.494 -1.677) 5.829 1.371 ( -3.497 -1.213 0.716) 3.770 1.404 ( -1.738 -0.273 1.323) 2.201 1.450 ( 1.186 -2.550 0.674) 2.892 1.513 ( 0.363 -1.966 -0.092) 2.001 2.081 ( -0.527 -0.677 0.945) 1.276 2.181 ( -0.647 0.015 -0.309) 0.717 2.260 ( 1.488 -3.227 -1.460) 3.842 2.445 ( -0.642 0.859 4.473) 4.600 2.497 ( -2.022 3.553 -0.949) 4.197 2.902 ( 0.270 0.287 -1.360) 1.416 3.628 ( 0.834 -0.550 -0.239) 1.027 3.948 ( 2.556 4.929 -0.156) 5.554 4.136 ( -2.881 -5.033 -0.651) 5.836 4.652 ( 0.227 -1.008 -0.156) 1.045 5.373 ( 2.110 4.686 -0.663) 5.182 5.548 ( -0.655 -3.765 -0.398) 3.843======================= Grid point 117 (45/85) =======================q-point: (-0.22 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.501 ( -1.915 1.723 -0.278) 2.591 0.610 ( 1.165 -1.122 -1.765) 2.394 0.662 ( 1.773 -0.548 0.059) 1.857 0.781 ( -4.674 -1.626 0.145) 4.951 0.853 ( -0.559 -0.010 0.749) 0.935 1.032 ( 6.374 -0.823 -1.315) 6.560 1.194 ( -5.303 2.112 -1.404) 5.879 1.274 ( -4.269 -1.955 2.093) 5.140 1.380 ( 2.483 5.903 -1.191) 6.513 1.426 ( 2.436 -0.156 0.734) 2.549 1.450 ( 1.250 -1.968 0.071) 2.332 1.502 ( 1.243 -2.878 0.242) 3.144 2.073 ( 0.030 -1.105 0.913) 1.433 2.208 ( 2.125 2.523 -0.112) 3.300 2.244 ( 1.152 -2.572 -1.759) 3.322 2.441 ( -2.206 -1.482 3.781) 4.622 2.472 ( -2.880 2.536 -1.872) 4.270 2.904 ( -0.176 0.422 0.183) 0.492 3.635 ( 0.780 -0.690 -0.121) 1.049 3.942 ( -5.686 0.035 0.087) 5.687 4.146 ( 6.162 0.906 -0.551) 6.252 4.653 ( 0.774 -0.459 -0.179) 0.918 5.393 ( -3.456 1.419 -0.386) 3.756 5.542 ( 3.221 -0.654 -0.656) 3.352======================= Grid point 118 (46/85) =======================q-point: (-0.11 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.477 ( -2.739 2.099 1.709) 3.851 0.629 ( 0.190 1.203 -1.241) 1.739 0.658 ( -1.223 -0.589 1.068) 1.727 0.711 ( -2.044 1.048 1.277) 2.628 0.864 ( 1.149 -0.097 1.078) 1.578 1.033 ( -6.205 1.561 -3.232) 7.169 1.130 ( -3.682 -1.589 1.792) 4.393 1.251 ( 4.262 0.027 0.466) 4.287 1.444 ( 1.770 -2.867 -1.120) 3.551 1.454 ( 1.604 0.777 -1.018) 2.052 1.486 ( 3.245 1.929 -0.163) 3.778 1.510 ( 1.843 -0.964 1.124) 2.364 2.064 ( 0.088 -1.602 0.189) 1.615 2.234 ( 0.587 -0.755 -1.086) 1.447 2.281 ( 2.133 2.559 0.146) 3.335 2.385 ( -1.360 -3.490 0.266) 3.755 2.448 ( -2.129 2.189 -0.038) 3.054 2.907 ( -0.299 0.243 1.409) 1.461 3.635 ( -0.374 -0.155 -0.290) 0.498 3.830 ( -6.828 0.273 0.389) 6.844 4.283 ( 8.249 0.544 -0.264) 8.271 4.666 ( 0.911 0.188 -0.048) 0.931 5.314 ( -5.394 0.215 -1.081) 5.506 5.603 ( 3.276 0.666 0.137) 3.345======================= Grid point 123 (47/85) =======================q-point: ( 0.44 0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.376 ( -0.000 1.541 0.333) 1.577 0.600 ( 0.000 -2.922 -0.709) 3.007 0.689 ( -0.000 0.716 0.295) 0.774 0.760 ( -0.000 2.343 1.483) 2.773 0.869 ( -0.000 4.581 1.009) 4.691 0.947 ( -0.000 -1.355 1.670) 2.150 1.127 ( 0.000 -0.334 -1.586) 1.620 1.327 ( 0.000 -6.625 0.246) 6.630 1.404 ( -0.000 -1.920 2.358) 3.041 1.498 ( 0.000 0.767 -1.454) 1.644 1.518 ( 0.000 -2.743 -1.319) 3.044 1.550 ( -0.000 -2.183 1.218) 2.500 2.114 ( -0.000 -0.403 1.610) 1.659 2.164 ( -0.000 3.088 -1.061) 3.265 2.245 ( 0.000 -2.840 -0.467) 2.878 2.399 ( -0.000 -3.281 1.451) 3.588 2.527 ( -0.000 5.502 2.663) 6.113 2.892 ( 0.000 -0.588 -2.557) 2.624 3.643 ( -0.000 1.964 -0.426) 2.010 3.769 ( -0.000 5.756 -0.064) 5.756 4.338 ( 0.000 -9.414 0.021) 9.414 4.678 ( 0.000 -0.762 0.127) 0.773 5.190 ( -0.000 6.125 -1.232) 6.248 5.635 ( 0.000 -4.478 0.737) 4.538======================= Grid point 124 (48/85) =======================q-point: ( 0.56 0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.433 ( 4.634 -0.630 0.340) 4.689 0.569 ( -0.112 -1.569 -0.179) 1.583 0.679 ( -2.103 0.350 -0.542) 2.200 0.785 ( -0.704 2.582 1.805) 3.228 0.894 ( -0.840 1.573 0.161) 1.791 0.998 ( 1.923 1.280 1.459) 2.732 1.103 ( 0.775 0.140 -1.490) 1.685 1.264 ( 0.661 -4.818 -0.060) 4.864 1.414 ( -0.009 0.012 3.053) 3.053 1.457 ( -1.882 -1.658 -1.200) 2.780 1.504 ( 0.030 -0.829 -1.623) 1.822 1.523 ( -1.637 -1.272 0.947) 2.279 2.108 ( -0.774 -0.458 0.822) 1.218 2.201 ( 1.249 -1.663 -0.446) 2.127 2.220 ( 0.444 -0.523 0.303) 0.750 2.382 ( 1.409 -2.335 1.399) 3.065 2.578 ( -1.474 4.793 1.107) 5.136 2.880 ( 0.565 -0.151 -2.202) 2.278 3.644 ( -1.340 1.295 -0.430) 1.913 3.849 ( 2.122 6.052 -0.123) 6.415 4.233 ( -1.508 -8.425 -0.050) 8.559 4.665 ( -0.666 -0.692 0.127) 0.969 5.266 ( 2.447 5.310 -0.673) 5.885 5.588 ( -0.821 -4.118 0.654) 4.250======================= Grid point 125 (49/85) =======================q-point: ( 0.67 0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.499 ( 3.656 -1.604 0.395) 4.012 0.573 ( 1.161 0.279 0.203) 1.211 0.629 ( -2.939 0.717 -0.363) 3.047 0.823 ( 1.899 1.999 0.589) 2.819 0.882 ( -1.099 -1.429 -0.108) 1.806 0.961 ( -2.927 -1.320 -0.218) 3.218 1.200 ( 4.550 1.750 1.856) 5.217 1.268 ( 2.878 1.147 -1.420) 3.408 1.403 ( -1.477 -0.900 -1.175) 2.091 1.414 ( -1.629 -1.050 0.961) 2.163 1.477 ( -2.167 0.121 1.309) 2.535 1.489 ( -0.658 -1.620 -0.571) 1.839 2.091 ( -0.899 -0.384 0.214) 1.001 2.182 ( 0.495 -1.792 -0.401) 1.902 2.219 ( -0.770 -0.703 0.837) 1.337 2.427 ( 3.240 -0.763 2.217) 4.000 2.576 ( -2.468 1.987 -1.635) 3.566 2.889 ( 0.903 0.807 -0.930) 1.527 3.627 ( -1.069 0.340 -0.183) 1.137 3.951 ( 3.010 5.154 -0.144) 5.970 4.126 ( -2.400 -5.733 -0.045) 6.215 4.648 ( -0.601 -0.472 0.082) 0.769 5.366 ( 3.603 4.264 -0.314) 5.592 5.532 ( -1.689 -3.366 0.483) 3.797======================= Grid point 126 (50/85) =======================q-point: (-0.22 0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.540 ( 0.521 1.753 1.453) 2.336 0.577 ( 0.579 -0.940 -2.063) 2.340 0.630 ( 1.274 1.385 0.627) 1.984 0.836 ( -1.867 -1.049 0.178) 2.148 0.892 ( -0.254 3.623 -0.207) 3.638 0.912 ( 2.179 -2.516 -0.097) 3.329 1.246 ( 0.471 -0.144 -0.050) 0.495 1.334 ( -1.418 -1.084 0.097) 1.787 1.379 ( -0.313 -0.652 -0.250) 0.765 1.387 ( 2.010 3.275 0.055) 3.843 1.436 ( -1.357 -2.909 0.029) 3.211 1.468 ( -0.294 0.052 0.082) 0.310 2.072 ( -0.685 -0.679 0.027) 0.965 2.203 ( 0.502 -1.173 -0.014) 1.276 2.205 ( 1.330 2.720 -0.008) 3.027 2.453 ( -0.570 -2.391 1.589) 2.927 2.531 ( -1.999 -0.176 -1.496) 2.504 2.908 ( 0.390 0.834 -0.011) 0.920 3.621 ( 0.245 0.245 -0.000) 0.346 4.035 ( -3.719 -2.060 0.209) 4.256 4.052 ( 4.189 2.686 -0.183) 4.980 4.641 ( 0.161 0.114 0.000) 0.197 5.466 ( -1.860 3.459 0.113) 3.929 5.468 ( 2.889 -2.660 -0.115) 3.928======================= Grid point 127 (51/85) =======================q-point: (-0.11 0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.526 ( -1.538 -2.013 0.719) 2.634 0.617 ( 1.331 4.297 -0.728) 4.557 0.665 ( 0.988 0.653 -0.125) 1.191 0.816 ( -2.005 3.304 1.746) 4.241 0.858 ( -2.042 0.223 1.218) 2.388 1.006 ( 6.023 0.433 -2.496) 6.534 1.222 ( -4.456 1.312 -0.634) 4.688 1.249 ( -3.757 -2.411 1.930) 4.863 1.376 ( 2.187 -2.943 -0.755) 3.743 1.396 ( 1.081 -3.817 -0.957) 4.081 1.468 ( 1.842 3.745 -0.874) 4.264 1.489 ( 1.688 1.085 1.104) 2.291 2.054 ( -0.393 -1.266 0.233) 1.346 2.197 ( 0.856 -0.930 -0.663) 1.427 2.285 ( 2.343 4.474 0.286) 5.058 2.382 ( -2.718 -4.656 0.116) 5.393 2.495 ( -1.815 -0.416 0.069) 1.863 2.917 ( -0.029 0.254 0.542) 0.599 3.636 ( 0.470 0.848 -0.159) 0.982 3.950 ( -5.491 0.500 0.294) 5.522 4.153 ( 6.103 0.117 -0.199) 6.107 4.655 ( 0.804 0.758 -0.022) 1.105 5.393 ( -3.836 -0.863 -0.421) 3.954 5.553 ( 3.373 1.734 0.050) 3.793======================= Grid point 133 (52/85) =======================q-point: ( 0.56 0.56 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.396 ( -0.000 0.636 0.375) 0.739 0.558 ( -0.000 -0.631 1.483) 1.611 0.701 ( -0.000 0.513 0.024) 0.514 0.835 ( -0.000 3.010 0.499) 3.051 0.927 ( -0.000 -3.264 1.920) 3.787 1.001 ( -0.000 6.809 0.982) 6.880 1.098 ( 0.000 0.573 -0.841) 1.017 1.178 ( 0.000 -7.964 0.473) 7.978 1.432 ( 0.000 -3.240 -1.806) 3.709 1.450 ( -0.000 1.748 2.719) 3.233 1.495 ( 0.000 0.532 -1.795) 1.872 1.533 ( -0.000 -0.837 0.875) 1.210 2.117 ( -0.000 -0.713 1.450) 1.616 2.181 ( 0.000 -1.895 0.621) 1.994 2.217 ( -0.000 3.291 -0.926) 3.419 2.346 ( -0.000 -3.555 1.751) 3.963 2.620 ( 0.000 1.348 -2.343) 2.703 2.869 ( 0.000 0.743 -0.638) 0.979 3.669 ( -0.000 0.981 -0.378) 1.052 3.887 ( -0.000 5.326 -0.339) 5.337 4.166 ( 0.000 -6.704 0.203) 6.707 4.668 ( -0.000 -0.350 0.268) 0.441 5.289 ( -0.000 3.747 0.047) 3.747 5.564 ( 0.000 -2.905 1.014) 3.077======================= Grid point 134 (53/85) =======================q-point: (-0.33 -0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.434 ( 2.963 0.319 0.872) 3.105 0.572 ( 0.155 0.602 2.251) 2.336 0.688 ( -2.134 0.396 0.265) 2.187 0.832 ( -2.289 -1.156 0.460) 2.605 0.879 ( -0.457 -1.531 -0.460) 1.663 1.035 ( -4.368 2.589 0.955) 5.167 1.120 ( 5.191 -3.059 1.385) 6.183 1.205 ( 5.036 2.684 0.685) 5.748 1.380 ( -0.240 -3.430 -2.791) 4.429 1.464 ( -2.074 1.591 0.679) 2.701 1.486 ( -0.918 0.070 -0.559) 1.077 1.521 ( -1.059 0.082 1.035) 1.484 2.108 ( -1.048 -0.350 0.632) 1.273 2.169 ( -0.352 0.802 0.587) 1.054 2.246 ( -1.023 0.458 1.256) 1.684 2.359 ( 4.127 -1.129 1.488) 4.530 2.587 ( -0.945 -1.930 -4.877) 5.329 2.886 ( 0.528 1.364 0.225) 1.480 3.658 ( -1.613 0.305 -0.166) 1.650 3.935 ( 1.950 -0.011 -0.423) 1.995 4.122 ( -0.899 0.122 0.451) 1.013 4.660 ( -0.795 -0.025 0.306) 0.852 5.337 ( 2.467 0.915 0.508) 2.680 5.542 ( -1.089 -0.486 1.032) 1.577======================= Grid point 135 (54/85) =======================q-point: (-0.22 -0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.503 ( 4.134 0.384 -0.286) 4.162 0.580 ( -1.188 0.470 1.745) 2.162 0.659 ( -1.517 1.278 0.657) 2.090 0.792 ( 1.925 -3.878 -1.161) 4.483 0.867 ( -0.342 0.184 -0.986) 1.059 1.003 ( -3.589 3.564 2.246) 5.534 1.179 ( 4.517 -2.870 0.489) 5.374 1.298 ( 1.339 -3.279 -0.628) 3.597 1.367 ( 2.749 3.503 -0.109) 4.454 1.429 ( -3.137 0.690 0.287) 3.224 1.455 ( -1.963 0.105 -0.406) 2.007 1.502 ( -2.146 0.550 0.184) 2.223 2.083 ( -1.277 -0.468 -0.369) 1.409 2.203 ( 1.215 3.317 0.608) 3.585 2.221 ( -1.550 -0.083 1.071) 1.886 2.431 ( 2.251 -1.375 2.287) 3.491 2.515 ( -0.495 -3.440 -4.503) 5.688 2.908 ( 0.544 0.882 -0.198) 1.055 3.633 ( -1.047 0.222 0.169) 1.084 3.946 ( 3.019 -4.963 -0.398) 5.822 4.137 ( -2.091 6.020 0.561) 6.398 4.650 ( -0.615 0.493 0.190) 0.811 5.385 ( 3.340 -2.830 0.663) 4.428 5.532 ( -1.669 2.964 0.551) 3.446======================= Grid point 143 (55/85) =======================q-point: (-0.33 -0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.418 ( -0.000 0.528 1.434) 1.528 0.594 ( -0.000 0.919 2.767) 2.916 0.702 ( 0.000 -0.765 -0.140) 0.778 0.848 ( 0.000 -5.432 1.689) 5.688 0.870 ( 0.000 0.928 -1.898) 2.113 0.998 ( 0.000 -8.018 0.924) 8.071 1.160 ( -0.000 3.001 2.614) 3.980 1.175 ( -0.000 7.288 0.218) 7.292 1.336 ( 0.000 -1.952 -2.784) 3.401 1.485 ( 0.000 0.628 -2.295) 2.379 1.519 ( -0.000 1.854 1.902) 2.656 1.530 ( -0.000 -0.275 0.653) 0.709 2.118 ( -0.000 -0.401 0.788) 0.885 2.208 ( -0.000 2.496 2.288) 3.386 2.269 ( -0.000 0.332 1.511) 1.547 2.303 ( 0.000 -0.236 -0.206) 0.313 2.537 ( 0.000 -3.717 -5.665) 6.776 2.895 ( -0.000 1.098 0.051) 1.099 3.671 ( 0.000 -0.505 -0.220) 0.551 3.885 ( 0.000 -5.163 -0.231) 5.168 4.169 ( -0.000 6.582 0.520) 6.603 4.671 ( -0.000 0.206 0.385) 0.436 5.313 ( -0.000 -2.168 1.259) 2.507 5.564 ( -0.000 1.831 1.034) 2.103======================= Grid point 144 (56/85) =======================q-point: (-0.22 -0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.445 ( 1.966 -0.824 1.059) 2.380 0.610 ( -0.052 0.381 1.638) 1.683 0.683 ( -0.379 -1.664 -0.584) 1.804 0.751 ( -3.190 -3.776 0.046) 4.943 0.867 ( 0.022 0.557 -1.507) 1.607 0.995 ( 5.109 -6.723 1.839) 8.642 1.153 ( -1.831 2.010 0.684) 2.804 1.256 ( 0.131 0.867 -0.928) 1.277 1.361 ( 2.854 5.222 0.317) 5.959 1.476 ( -0.432 1.368 -2.133) 2.570 1.496 ( -3.070 0.250 0.972) 3.230 1.541 ( -1.145 0.699 0.693) 1.510 2.101 ( -1.447 -0.687 -0.212) 1.616 2.226 ( -0.325 2.015 0.888) 2.226 2.261 ( -1.298 0.329 2.115) 2.504 2.371 ( 4.546 0.887 0.904) 4.720 2.464 ( -0.972 -3.800 -4.253) 5.786 2.905 ( 0.332 0.467 -0.808) 0.991 3.651 ( -1.010 -0.881 0.018) 1.341 3.843 ( 1.965 -6.149 -0.247) 6.460 4.241 ( -1.215 8.324 0.562) 8.431 4.669 ( -0.684 0.462 0.278) 0.871 5.307 ( 2.098 -4.096 1.457) 4.827 5.587 ( -0.761 3.039 0.558) 3.182======================= Grid point 153 (57/85) =======================q-point: (-0.22 -0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.428 ( -0.000 -2.422 2.808) 3.708 0.584 ( 0.000 -5.655 -0.731) 5.702 0.670 ( 0.000 0.188 -0.416) 0.456 0.776 ( -0.000 -2.830 1.380) 3.149 0.863 ( 0.000 -5.547 0.747) 5.597 0.868 ( 0.000 1.092 -1.418) 1.790 1.136 ( 0.000 -5.388 -2.292) 5.855 1.318 ( -0.000 6.567 -0.297) 6.574 1.391 ( -0.000 6.551 0.808) 6.601 1.478 ( 0.000 1.304 -2.532) 2.848 1.537 ( -0.000 0.545 0.580) 0.796 1.561 ( -0.000 1.017 0.970) 1.406 2.106 ( 0.000 -0.805 -0.561) 0.981 2.238 ( -0.000 -4.039 3.228) 5.170 2.284 ( -0.000 2.002 1.500) 2.502 2.351 ( -0.000 3.904 -1.448) 4.163 2.431 ( 0.000 -1.691 -1.515) 2.271 2.898 ( 0.000 -0.021 -1.469) 1.469 3.645 ( 0.000 -1.787 -0.259) 1.806 3.762 ( 0.000 -6.059 -0.207) 6.062 4.345 ( -0.000 9.258 0.637) 9.280 4.680 ( -0.000 0.337 0.216) 0.400 5.250 ( 0.000 -5.178 1.797) 5.481 5.625 ( -0.000 2.801 0.178) 2.807======================= Grid point 184 (58/85) =======================q-point: ( 0.22 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.333 ( -0.000 0.000 9.167) 9.167 0.333 ( -0.000 0.000 9.167) 9.167 0.611 ( -0.000 0.000 9.630) 9.630 0.815 ( -0.000 0.000 0.019) 0.019 0.815 ( -0.000 0.000 0.019) 0.019 0.935 ( -0.000 0.000 10.046) 10.046 1.402 ( -0.000 0.000 2.531) 2.531 1.459 ( 0.000 -0.000 -3.279) 3.279 1.459 ( 0.000 -0.000 -3.279) 3.279 1.473 ( -0.000 0.000 0.050) 0.050 1.706 ( 0.000 -0.000 -0.476) 0.476 1.706 ( 0.000 -0.000 -0.476) 0.476 2.101 ( -0.000 0.000 2.795) 2.795 2.101 ( -0.000 0.000 2.795) 2.795 2.140 ( 0.000 -0.000 -8.939) 8.939 2.467 ( 0.000 -0.000 -0.536) 0.536 2.467 ( 0.000 -0.000 -0.536) 0.536 2.951 ( -0.000 0.000 0.974) 0.974 3.545 ( 0.000 -0.000 -0.007) 0.007 3.545 ( -0.000 0.000 -0.007) 0.007 4.700 ( -0.000 0.000 0.654) 0.654 4.700 ( -0.000 0.000 0.654) 0.654 4.890 ( -0.000 0.000 0.239) 0.239 5.848 ( 0.000 -0.000 -0.282) 0.282======================= Grid point 185 (59/85) =======================q-point: ( 0.33 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.367 ( 4.701 2.714 6.410) 8.399 0.480 ( 3.644 2.104 5.073) 6.591 0.663 ( 1.013 0.585 4.425) 4.577 0.810 ( -0.117 -0.067 0.165) 0.213 0.810 ( -0.377 -0.218 -0.124) 0.453 0.982 ( -0.746 -0.431 9.126) 9.167 1.248 ( -9.780 -5.646 5.598) 12.604 1.408 ( -1.334 -0.770 -2.964) 3.341 1.462 ( -1.006 -0.581 0.054) 1.163 1.502 ( 1.523 0.879 -3.945) 4.319 1.652 ( -2.623 -1.514 0.531) 3.075 1.690 ( -2.542 -1.468 -0.204) 2.942 2.043 ( -0.418 -0.241 0.519) 0.709 2.144 ( 1.995 1.152 -1.193) 2.594 2.193 ( 3.017 1.742 1.079) 3.647 2.440 ( -1.126 -0.650 -0.022) 1.301 2.481 ( -0.131 -0.076 -1.061) 1.072 2.940 ( -0.639 -0.369 -0.456) 0.867 3.550 ( 0.743 0.429 0.075) 0.861 3.586 ( 2.528 1.459 0.190) 2.925 4.669 ( -4.031 -2.327 -0.572) 4.689 4.701 ( -0.194 -0.112 0.501) 0.549 4.947 ( 5.079 2.933 -0.466) 5.884 5.799 ( -3.153 -1.821 1.191) 3.831======================= Grid point 186 (60/85) =======================q-point: ( 0.44 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.522 ( -1.169 -0.675 -0.094) 1.353 0.539 ( 6.508 3.758 2.343) 7.872 0.686 ( -0.648 -0.374 0.869) 1.146 0.817 ( 1.837 1.060 -0.702) 2.234 0.837 ( 2.645 1.527 0.496) 3.095 0.973 ( -2.375 -1.371 3.520) 4.462 1.111 ( -3.956 -2.284 5.129) 6.868 1.379 ( -0.470 -0.271 -0.241) 0.593 1.422 ( -2.437 -1.407 0.012) 2.814 1.485 ( -1.625 -0.938 -1.420) 2.353 1.601 ( -1.975 -1.140 0.726) 2.393 1.612 ( -3.511 -2.027 -0.633) 4.104 2.064 ( 0.532 0.307 4.264) 4.308 2.201 ( 2.443 1.410 -0.598) 2.883 2.228 ( 0.326 0.188 -2.050) 2.085 2.428 ( -0.289 -0.167 1.538) 1.574 2.455 ( -1.075 -0.621 -0.203) 1.258 2.924 ( -0.236 -0.136 -1.893) 1.912 3.579 ( 1.696 0.979 0.062) 1.960 3.661 ( 3.853 2.225 0.208) 4.454 4.530 ( -7.087 -4.092 -0.478) 8.197 4.697 ( -0.337 -0.195 0.205) 0.440 5.081 ( 6.348 3.665 -1.516) 7.485 5.733 ( -3.047 -1.759 0.913) 3.635======================= Grid point 187 (61/85) =======================q-point: ( 0.56 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.463 ( -2.492 -1.439 -1.721) 3.353 0.644 ( 1.017 0.587 -0.771) 1.405 0.668 ( 0.839 0.484 0.582) 1.130 0.862 ( 0.964 0.557 -1.798) 2.114 0.926 ( 4.721 2.726 -0.618) 5.486 0.985 ( 3.361 1.941 1.484) 4.155 1.070 ( -1.767 -1.020 0.596) 2.126 1.329 ( -4.654 -2.687 0.449) 5.392 1.397 ( 0.400 0.231 1.487) 1.557 1.421 ( -3.701 -2.137 1.813) 4.642 1.540 ( -1.858 -1.073 -1.413) 2.569 1.568 ( -1.155 -0.667 0.260) 1.358 2.100 ( 0.295 0.170 5.371) 5.381 2.212 ( -0.182 -0.105 -2.245) 2.254 2.212 ( -1.226 -0.708 0.038) 1.416 2.425 ( -0.791 -0.457 0.799) 1.213 2.458 ( 0.945 0.546 1.229) 1.643 2.909 ( -0.052 -0.030 -2.452) 2.452 3.623 ( 1.886 1.089 0.031) 2.178 3.767 ( 5.320 3.071 -0.391) 6.155 4.352 ( -7.720 -4.457 -0.783) 8.948 4.688 ( -0.354 -0.204 -0.117) 0.425 5.213 ( 5.570 3.216 -1.544) 6.614 5.666 ( -2.932 -1.693 -0.068) 3.386======================= Grid point 188 (62/85) =======================q-point: ( 0.67 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.423 ( -0.119 -0.069 -0.900) 0.911 0.641 ( 0.535 0.309 -2.418) 2.496 0.700 ( 0.748 0.432 0.220) 0.892 0.850 ( -0.831 -0.480 -0.067) 0.962 1.010 ( -3.285 -1.897 -3.124) 4.914 1.041 ( 5.490 3.169 -1.306) 6.472 1.097 ( 5.035 2.907 -0.185) 5.817 1.197 ( -6.491 -3.748 -0.525) 7.514 1.345 ( -3.661 -2.114 3.054) 5.215 1.420 ( 0.527 0.304 2.608) 2.678 1.518 ( 0.377 0.217 -0.951) 1.046 1.548 ( -0.596 -0.344 -0.175) 0.710 2.117 ( -0.882 -0.509 3.076) 3.240 2.196 ( 0.536 0.309 0.941) 1.126 2.216 ( 1.366 0.789 -0.634) 1.701 2.393 ( -1.934 -1.117 -1.018) 2.455 2.481 ( -0.233 -0.134 2.529) 2.543 2.898 ( 0.023 0.013 -1.714) 1.714 3.659 ( 1.030 0.595 0.112) 1.195 3.889 ( 4.609 2.661 -0.842) 5.388 4.185 ( -5.378 -3.105 -1.020) 6.293 4.681 ( -0.184 -0.106 -0.369) 0.426 5.312 ( 3.224 1.861 -1.129) 3.890 5.603 ( -1.945 -1.123 -1.054) 2.481======================= Grid point 189 (63/85) =======================q-point: (-0.22 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.438 ( 1.164 0.672 -0.938) 1.639 0.635 ( -0.235 -0.136 -2.392) 2.408 0.699 ( -1.120 -0.647 0.274) 1.322 0.842 ( -0.146 -0.085 1.345) 1.356 0.889 ( -4.971 -2.870 -3.298) 6.619 1.018 ( -7.190 -4.151 -1.634) 8.462 1.180 ( 5.897 3.405 -0.354) 6.818 1.187 ( 1.464 0.845 -0.431) 1.745 1.302 ( 0.210 0.121 1.522) 1.541 1.446 ( 0.589 0.340 2.682) 2.766 1.537 ( 1.296 0.748 -0.492) 1.575 1.538 ( -0.164 -0.095 -0.457) 0.495 2.112 ( -0.468 -0.270 1.881) 1.958 2.235 ( 2.301 1.329 -0.373) 2.683 2.269 ( 2.980 1.721 0.867) 3.549 2.328 ( -2.863 -1.653 -2.550) 4.175 2.467 ( -1.956 -1.129 2.473) 3.349 2.894 ( 0.045 0.026 -0.049) 0.071 3.667 ( -0.393 -0.227 0.251) 0.518 3.887 ( -4.533 -2.617 -0.484) 5.257 4.181 ( 5.565 3.213 -1.014) 6.506 4.677 ( 0.094 0.054 -0.433) 0.446 5.330 ( -1.440 -0.832 -0.934) 1.907 5.584 ( 1.044 0.603 -1.374) 1.828======================= Grid point 194 (64/85) =======================q-point: ( 0.33 0.33 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.335 ( -0.000 -2.662 7.923) 8.358 0.528 ( -0.000 5.081 5.183) 7.258 0.676 ( -0.000 -0.040 2.720) 2.720 0.809 ( 0.000 -0.828 -0.241) 0.863 0.810 ( 0.000 -0.364 0.112) 0.381 1.025 ( -0.000 -1.575 6.343) 6.535 1.277 ( 0.000 -10.238 3.799) 10.920 1.428 ( 0.000 1.338 -3.425) 3.677 1.457 ( 0.000 0.905 -2.161) 2.343 1.465 ( 0.000 -0.320 -0.677) 0.749 1.662 ( 0.000 -2.929 1.203) 3.166 1.690 ( 0.000 -2.645 -0.310) 2.663 2.070 ( -0.000 0.679 0.777) 1.032 2.088 ( -0.000 -0.351 2.123) 2.152 2.204 ( -0.000 2.768 -0.218) 2.776 2.453 ( 0.000 -0.148 -0.498) 0.519 2.470 ( 0.000 -0.231 -0.127) 0.263 2.931 ( 0.000 -0.946 -1.886) 2.110 3.566 ( -0.000 1.446 -0.031) 1.446 3.582 ( -0.000 3.476 -0.015) 3.476 4.664 ( 0.000 -4.917 -0.259) 4.924 4.703 ( -0.000 -0.350 0.474) 0.590 4.943 ( -0.000 4.971 -0.119) 4.972 5.802 ( 0.000 -3.647 0.793) 3.732======================= Grid point 195 (65/85) =======================q-point: ( 0.44 0.33 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.430 ( 7.255 -0.295 3.956) 8.269 0.580 ( -1.386 3.149 1.161) 3.631 0.687 ( 0.314 -0.566 1.220) 1.381 0.797 ( 0.600 -1.953 0.824) 2.203 0.809 ( 0.368 0.382 -0.207) 0.570 1.004 ( -1.414 -2.869 1.351) 3.473 1.171 ( -3.593 -5.118 4.141) 7.500 1.407 ( -1.512 1.798 -1.284) 2.677 1.437 ( -1.423 -2.114 0.080) 2.549 1.477 ( 0.692 0.337 -2.458) 2.576 1.612 ( -1.798 -3.474 1.318) 4.128 1.636 ( -2.251 -3.445 -0.069) 4.115 2.096 ( -0.028 1.773 4.534) 4.869 2.149 ( 4.286 0.654 0.596) 4.377 2.228 ( 0.216 2.179 -1.239) 2.516 2.440 ( -0.919 -0.286 0.910) 1.324 2.462 ( -0.545 -0.933 -0.067) 1.083 2.910 ( -0.022 -0.540 -2.956) 3.005 3.578 ( 0.060 1.739 -0.105) 1.743 3.642 ( 2.085 3.841 0.151) 4.374 4.569 ( -3.708 -6.782 -0.214) 7.733 4.698 ( -0.259 -0.625 0.263) 0.726 5.031 ( 3.752 5.607 -0.920) 6.809 5.752 ( -1.655 -3.578 0.803) 4.023======================= Grid point 196 (66/85) =======================q-point: ( 0.56 0.33 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.506 ( -1.982 1.075 -0.751) 2.376 0.600 ( 3.330 -0.020 -0.277) 3.341 0.672 ( -1.171 -1.061 -0.153) 1.587 0.812 ( 3.229 -2.059 0.092) 3.830 0.846 ( 2.894 1.205 -0.668) 3.205 0.991 ( 1.035 2.384 0.675) 2.685 1.096 ( -2.597 -2.480 0.988) 3.724 1.367 ( -3.106 -3.880 0.348) 4.983 1.404 ( -0.335 0.735 0.866) 1.185 1.463 ( -1.318 -0.295 0.044) 1.351 1.553 ( -2.680 -2.881 -0.476) 3.964 1.568 ( -0.706 -2.609 0.400) 2.732 2.115 ( -0.270 -0.737 2.489) 2.610 2.217 ( 0.839 0.271 0.906) 1.264 2.248 ( -0.795 3.755 -0.148) 3.841 2.426 ( -0.298 -0.989 1.743) 2.026 2.451 ( 0.405 -0.154 0.634) 0.767 2.892 ( 0.238 -0.075 -3.322) 3.332 3.603 ( 1.198 1.017 -0.079) 1.574 3.732 ( 3.306 4.602 0.029) 5.666 4.413 ( -5.835 -6.752 -0.423) 8.934 4.686 ( -0.231 -0.922 -0.006) 0.950 5.157 ( 4.754 5.148 -1.271) 7.122 5.686 ( -2.227 -3.336 0.180) 4.015======================= Grid point 197 (67/85) =======================q-point: ( 0.67 0.33 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.462 ( -3.234 2.601 -1.146) 4.305 0.618 ( 0.646 -0.658 -2.327) 2.503 0.673 ( 2.127 -1.289 0.025) 2.487 0.844 ( 1.698 -0.399 -1.855) 2.546 0.902 ( 3.625 -2.006 -0.217) 4.148 1.026 ( -0.677 -2.992 0.314) 3.084 1.099 ( 2.820 7.573 -1.430) 8.206 1.267 ( -4.382 -2.767 -0.154) 5.185 1.405 ( -1.486 -1.427 1.358) 2.468 1.425 ( -2.077 -0.425 3.134) 3.784 1.498 ( 0.174 -1.713 -1.144) 2.067 1.543 ( 0.007 -1.558 -0.276) 1.582 2.110 ( 0.317 -1.699 1.248) 2.132 2.193 ( -1.981 -0.933 0.076) 2.191 2.268 ( -0.718 3.118 -0.821) 3.303 2.412 ( -2.000 0.476 0.692) 2.169 2.487 ( 1.514 -0.175 3.447) 3.769 2.885 ( 0.486 0.383 -2.422) 2.500 3.634 ( 1.732 -0.069 0.022) 1.734 3.846 ( 4.154 4.904 -0.264) 6.432 4.241 ( -6.067 -5.541 -0.673) 8.244 4.673 ( 0.023 -1.021 -0.269) 1.056 5.276 ( 3.834 4.401 -1.099) 5.939 5.613 ( -2.134 -2.980 -0.675) 3.727======================= Grid point 198 (68/85) =======================q-point: (-0.22 0.33 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.449 ( -1.066 2.724 -0.966) 3.081 0.614 ( 0.698 -0.182 -2.954) 3.041 0.690 ( 1.341 -1.467 -0.016) 1.987 0.843 ( -0.433 -1.907 -0.762) 2.099 0.873 ( -1.817 -4.175 -0.061) 4.554 1.051 ( 5.853 -1.265 -0.900) 6.056 1.148 ( -7.008 1.383 -2.036) 7.428 1.219 ( 1.736 7.028 -1.100) 7.323 1.338 ( -3.392 -1.724 2.660) 4.643 1.441 ( 1.456 -0.623 2.432) 2.902 1.495 ( 1.440 -1.783 -0.720) 2.402 1.534 ( 0.546 -0.675 -0.533) 1.018 2.107 ( 0.508 -1.598 0.959) 1.931 2.179 ( 1.577 0.054 -0.617) 1.694 2.274 ( 0.436 -0.103 -2.117) 2.164 2.381 ( -3.414 3.453 -0.699) 4.905 2.503 ( -1.326 -1.592 4.858) 5.281 2.891 ( 0.470 0.650 -0.596) 0.999 3.655 ( 1.087 -0.972 0.099) 1.461 3.931 ( -0.981 1.521 -0.061) 1.811 4.132 ( 0.677 -0.675 -0.851) 1.280 4.666 ( 0.429 -0.802 -0.402) 0.994 5.347 ( 0.032 2.501 -0.757) 2.614 5.561 ( 0.154 -1.501 -1.343) 2.020======================= Grid point 204 (69/85) =======================q-point: ( 0.44 0.44 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.373 ( -0.000 -0.586 4.826) 4.861 0.625 ( -0.000 1.318 -0.036) 1.319 0.687 ( -0.000 -0.245 1.108) 1.135 0.771 ( 0.000 -2.304 0.870) 2.463 0.818 ( -0.000 1.252 0.678) 1.424 0.983 ( 0.000 -2.901 -0.332) 2.920 1.169 ( -0.000 -4.402 2.510) 5.067 1.424 ( 0.000 -3.071 0.017) 3.071 1.429 ( 0.000 0.380 -0.742) 0.833 1.465 ( 0.000 1.555 -2.445) 2.898 1.597 ( 0.000 -4.735 1.096) 4.860 1.618 ( 0.000 -3.819 0.331) 3.833 2.118 ( -0.000 1.320 1.245) 1.814 2.129 ( -0.000 0.420 3.296) 3.322 2.249 ( -0.000 2.577 0.057) 2.578 2.454 ( 0.000 -1.537 0.460) 1.604 2.460 ( -0.000 1.418 0.828) 1.642 2.887 ( 0.000 -0.543 -3.414) 3.457 3.599 ( -0.000 2.002 -0.417) 2.045 3.665 ( -0.000 4.612 -0.080) 4.613 4.522 ( 0.000 -8.522 -0.006) 8.522 4.695 ( 0.000 -0.758 0.230) 0.792 5.056 ( -0.000 6.404 -0.642) 6.436 5.729 ( 0.000 -4.339 0.772) 4.408======================= Grid point 205 (70/85) =======================q-point: ( 0.56 0.44 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.453 ( 6.261 -0.718 2.113) 6.646 0.601 ( -2.115 -0.725 -0.642) 2.326 0.678 ( -1.027 -0.988 -0.614) 1.551 0.771 ( 0.359 -0.428 2.183) 2.253 0.839 ( 0.161 2.626 0.076) 2.632 0.984 ( 2.119 1.216 0.342) 2.467 1.116 ( -2.292 -3.050 -0.047) 3.816 1.368 ( -1.837 -4.750 0.389) 5.108 1.424 ( -0.767 0.335 0.281) 0.883 1.468 ( 0.003 0.413 -0.902) 0.992 1.547 ( -0.394 -3.785 0.119) 3.807 1.568 ( -2.021 -2.923 0.425) 3.579 2.123 ( -0.659 -0.657 0.671) 1.147 2.190 ( 3.609 1.101 2.092) 4.315 2.267 ( 0.427 -0.530 0.155) 0.698 2.432 ( -0.353 -1.744 1.043) 2.063 2.481 ( -1.407 3.974 0.897) 4.310 2.869 ( 0.290 -0.157 -3.113) 3.131 3.610 ( -0.471 1.715 -0.442) 1.833 3.734 ( 2.171 5.158 -0.066) 5.597 4.409 ( -2.723 -8.706 -0.075) 9.122 4.683 ( -0.491 -0.923 0.142) 1.055 5.143 ( 2.731 6.239 -0.559) 6.833 5.678 ( -1.166 -4.304 0.558) 4.494======================= Grid point 206 (71/85) =======================q-point: ( 0.67 0.44 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.549 ( -0.513 2.396 0.435) 2.489 0.555 ( 2.271 -2.940 -0.416) 3.738 0.629 ( -1.305 -1.722 -1.149) 2.447 0.794 ( 1.531 0.665 0.458) 1.731 0.875 ( 0.903 1.716 -0.281) 1.959 1.018 ( -1.958 -3.683 0.750) 4.238 1.106 ( 3.923 6.411 -0.819) 7.561 1.290 ( -2.018 -3.442 0.127) 3.992 1.408 ( -0.938 -0.693 0.146) 1.175 1.470 ( 0.152 -0.745 1.064) 1.308 1.491 ( -3.054 -2.464 0.546) 3.961 1.519 ( -0.084 -1.896 -0.791) 2.056 2.105 ( -0.596 -0.875 0.257) 1.090 2.227 ( -2.167 -1.006 1.442) 2.790 2.251 ( 1.315 -2.563 -1.318) 3.167 2.456 ( 3.161 -0.630 2.475) 4.064 2.493 ( -2.577 4.749 -0.036) 5.403 2.866 ( 0.737 0.618 -1.917) 2.145 3.616 ( 0.178 0.569 -0.189) 0.626 3.836 ( 3.194 5.651 -0.046) 6.491 4.264 ( -4.159 -7.438 -0.196) 8.524 4.664 ( -0.471 -1.062 -0.008) 1.162 5.258 ( 3.573 5.742 -0.464) 6.779 5.611 ( -1.874 -3.969 0.081) 4.389======================= Grid point 207 (72/85) =======================q-point: (-0.22 0.44 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.508 ( -2.674 2.164 -0.583) 3.488 0.586 ( 0.571 -0.299 -1.793) 1.905 0.627 ( 2.993 -1.772 0.125) 3.481 0.832 ( 0.668 1.425 -0.682) 1.715 0.877 ( -1.095 -1.559 0.534) 1.978 0.963 ( 1.110 -2.814 -0.360) 3.046 1.233 ( -1.866 2.537 -2.110) 3.791 1.249 ( 2.286 5.087 0.799) 5.634 1.385 ( -1.681 -1.518 1.065) 2.503 1.418 ( -0.427 -2.517 0.371) 2.580 1.468 ( -0.731 -1.014 1.389) 1.869 1.503 ( 0.882 -1.837 -1.166) 2.347 2.091 ( -0.060 -1.040 0.307) 1.086 2.179 ( -1.212 -0.208 -0.014) 1.230 2.237 ( 0.581 -2.175 -1.454) 2.680 2.467 ( -2.627 2.886 -2.644) 4.714 2.523 ( 0.765 -0.637 4.927) 5.027 2.885 ( 0.881 1.227 -0.547) 1.607 3.626 ( 0.899 -0.584 -0.012) 1.072 3.948 ( 2.654 5.154 0.140) 5.798 4.128 ( -3.262 -4.931 -0.364) 5.923 4.650 ( 0.062 -0.880 -0.168) 0.898 5.366 ( 2.168 5.101 -0.255) 5.549 5.540 ( -1.407 -3.462 -0.592) 3.783======================= Grid point 214 (73/85) =======================q-point: ( 0.56 0.56 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.396 ( -0.000 -0.513 2.063) 2.126 0.598 ( 0.000 -2.476 0.737) 2.583 0.685 ( 0.000 0.741 -0.474) 0.879 0.793 ( -0.000 1.763 2.450) 3.019 0.888 ( -0.000 4.660 1.431) 4.874 0.964 ( -0.000 0.373 0.914) 0.988 1.106 ( 0.000 -2.552 -1.276) 2.853 1.330 ( 0.000 -6.343 0.187) 6.345 1.442 ( -0.000 0.445 1.955) 2.005 1.469 ( 0.000 1.121 -2.351) 2.605 1.504 ( 0.000 -4.644 -0.219) 4.649 1.564 ( 0.000 -1.990 0.622) 2.085 2.143 ( -0.000 -0.834 1.675) 1.871 2.160 ( -0.000 1.991 0.619) 2.085 2.242 ( 0.000 -2.992 -0.087) 2.994 2.419 ( 0.000 -2.678 1.018) 2.865 2.543 ( -0.000 4.717 -1.110) 4.845 2.853 ( 0.000 0.245 -1.517) 1.537 3.635 ( -0.000 2.018 -0.586) 2.102 3.766 ( -0.000 5.689 -0.261) 5.695 4.339 ( 0.000 -9.371 0.090) 9.372 4.682 ( 0.000 -0.753 0.259) 0.797 5.182 ( -0.000 6.282 0.132) 6.284 5.648 ( 0.000 -4.408 0.870) 4.493======================= Grid point 215 (74/85) =======================q-point: ( 0.67 0.56 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.444 ( 4.439 -1.132 1.086) 4.708 0.582 ( -0.450 -0.690 1.923) 2.092 0.674 ( -2.464 0.945 -0.137) 2.642 0.814 ( -0.969 1.732 1.928) 2.767 0.897 ( -1.861 2.034 0.313) 2.775 1.020 ( -0.358 -1.602 1.167) 2.014 1.088 ( 3.278 4.012 -0.271) 5.188 1.265 ( 0.117 -5.473 0.128) 5.476 1.426 ( -1.511 -0.776 -1.207) 2.084 1.464 ( -0.427 -3.032 -0.012) 3.061 1.478 ( 0.373 0.624 -0.251) 0.769 1.535 ( -1.692 -1.066 0.662) 2.107 2.117 ( -1.515 -0.351 0.190) 1.567 2.196 ( 0.729 -2.621 -0.308) 2.738 2.242 ( 1.554 0.191 2.164) 2.671 2.404 ( 1.737 -2.060 1.303) 2.993 2.556 ( -1.184 2.594 -3.993) 4.907 2.860 ( 0.364 1.092 0.234) 1.175 3.638 ( -1.204 1.424 -0.359) 1.898 3.846 ( 2.230 5.970 -0.176) 6.375 4.234 ( -1.649 -8.268 0.220) 8.434 4.669 ( -0.774 -0.629 0.285) 1.038 5.264 ( 2.214 5.548 0.389) 5.986 5.601 ( -1.146 -3.863 0.903) 4.130======================= Grid point 224 (75/85) =======================q-point: (-0.33 -0.33 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.408 ( -0.000 0.457 1.001) 1.100 0.597 ( -0.000 0.244 3.151) 3.160 0.702 ( -0.000 0.680 -0.004) 0.680 0.845 ( -0.000 1.002 0.608) 1.172 0.963 ( -0.000 -3.868 2.804) 4.778 1.020 ( -0.000 6.418 1.412) 6.571 1.093 ( -0.000 3.437 0.061) 3.438 1.187 ( 0.000 -7.865 0.669) 7.894 1.391 ( 0.000 -4.084 -2.855) 4.983 1.461 ( 0.000 0.632 -2.573) 2.649 1.495 ( -0.000 1.266 2.264) 2.594 1.543 ( -0.000 -0.827 0.501) 0.967 2.133 ( 0.000 -1.093 0.324) 1.140 2.199 ( -0.000 -0.570 1.086) 1.227 2.210 ( -0.000 2.698 0.002) 2.698 2.372 ( -0.000 -3.179 1.625) 3.570 2.550 ( 0.000 -0.286 -5.747) 5.755 2.874 ( -0.000 1.192 1.137) 1.647 3.663 ( -0.000 1.148 -0.391) 1.213 3.883 ( -0.000 5.233 -0.017) 5.233 4.172 ( 0.000 -6.446 0.601) 6.474 4.674 ( -0.000 -0.305 0.443) 0.538 5.296 ( -0.000 3.958 0.868) 4.052 5.583 ( -0.000 -2.718 1.403) 3.059======================= Grid point 275 (76/85) =======================q-point: ( 0.33 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.451 ( -0.000 0.000 6.202) 6.202 0.451 ( -0.000 0.000 6.202) 6.202 0.693 ( -0.000 0.000 2.575) 2.575 0.815 ( -0.000 0.000 0.028) 0.028 0.815 ( -0.000 0.000 0.028) 0.028 1.086 ( -0.000 0.000 7.987) 7.987 1.407 ( 0.000 -0.000 -3.216) 3.216 1.407 ( 0.000 -0.000 -3.216) 3.216 1.421 ( 0.000 -0.000 -0.632) 0.632 1.473 ( -0.000 0.000 0.044) 0.044 1.700 ( 0.000 -0.000 -0.259) 0.259 1.700 ( 0.000 -0.000 -0.259) 0.259 2.071 ( -0.000 0.000 0.514) 0.514 2.141 ( -0.000 0.000 2.185) 2.185 2.141 ( -0.000 0.000 2.185) 2.185 2.458 ( 0.000 -0.000 -0.536) 0.536 2.458 ( 0.000 -0.000 -0.536) 0.536 2.929 ( 0.000 -0.000 -3.468) 3.468 3.548 ( -0.000 0.000 0.302) 0.302 3.548 ( -0.000 0.000 0.302) 0.302 4.709 ( -0.000 0.000 0.461) 0.461 4.709 ( -0.000 0.000 0.461) 0.461 4.898 ( -0.000 0.000 0.725) 0.725 5.843 ( 0.000 -0.000 -0.372) 0.372======================= Grid point 276 (77/85) =======================q-point: ( 0.44 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.465 ( 2.193 1.266 5.935) 6.453 0.528 ( 0.904 0.522 1.121) 1.532 0.702 ( -0.068 -0.039 1.260) 1.262 0.809 ( -0.467 -0.270 -0.064) 0.543 0.813 ( 0.097 0.056 0.135) 0.175 1.079 ( -3.406 -1.967 3.177) 5.056 1.302 ( -7.364 -4.252 1.831) 8.698 1.375 ( -0.098 -0.057 -1.074) 1.080 1.444 ( 2.155 1.244 -3.486) 4.283 1.463 ( -0.982 -0.567 0.053) 1.135 1.661 ( -2.233 -1.289 0.628) 2.654 1.688 ( -2.307 -1.332 -0.130) 2.667 2.090 ( 1.257 0.726 5.161) 5.362 2.145 ( 1.511 0.872 1.090) 2.057 2.193 ( 1.193 0.689 -0.960) 1.679 2.445 ( -0.215 -0.124 0.592) 0.642 2.469 ( 0.003 0.002 -0.613) 0.613 2.902 ( -0.489 -0.282 -3.835) 3.876 3.554 ( 0.686 0.396 0.460) 0.916 3.588 ( 2.637 1.522 0.035) 3.045 4.664 ( -4.279 -2.471 -0.117) 4.943 4.707 ( -0.309 -0.178 0.300) 0.466 4.946 ( 3.979 2.297 0.203) 4.599 5.808 ( -2.519 -1.454 0.192) 2.915======================= Grid point 277 (78/85) =======================q-point: ( 0.56 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.501 ( -2.374 -1.371 -2.606) 3.782 0.575 ( 4.241 2.449 2.269) 5.398 0.693 ( -1.370 -0.791 0.154) 1.589 0.806 ( 0.849 0.490 -0.728) 1.221 0.838 ( 2.253 1.301 -0.340) 2.624 0.988 ( -3.112 -1.797 -0.720) 3.665 1.171 ( -4.989 -2.880 2.650) 6.341 1.390 ( 0.953 0.550 1.666) 1.997 1.423 ( -2.568 -1.483 0.075) 2.967 1.460 ( 0.425 0.245 -1.777) 1.843 1.607 ( -4.149 -2.395 -0.004) 4.791 1.611 ( -2.213 -1.278 0.562) 2.616 2.141 ( 0.447 0.258 3.744) 3.779 2.190 ( -0.165 -0.095 -2.797) 2.804 2.212 ( 2.568 1.483 2.496) 3.876 2.448 ( -0.262 -0.151 0.969) 1.016 2.459 ( -0.162 -0.094 0.587) 0.616 2.875 ( -0.080 -0.046 -3.603) 3.604 3.583 ( 1.571 0.907 0.444) 1.867 3.662 ( 3.754 2.167 0.073) 4.335 4.524 ( -7.250 -4.186 -0.252) 8.376 4.699 ( -0.508 -0.293 0.046) 0.589 5.063 ( 5.798 3.348 -0.853) 6.750 5.740 ( -3.303 -1.907 0.101) 3.815======================= Grid point 278 (79/85) =======================q-point: ( 0.67 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.431 ( -1.825 -1.054 -2.335) 3.145 0.621 ( -0.829 -0.479 -1.895) 2.123 0.677 ( 1.104 0.637 0.590) 1.404 0.830 ( 1.263 0.729 -2.271) 2.699 0.910 ( 4.282 2.472 -1.363) 5.129 0.982 ( 2.317 1.338 -1.316) 2.981 1.085 ( -3.208 -1.852 1.401) 3.960 1.332 ( -5.141 -2.968 -0.015) 5.936 1.430 ( 1.013 0.585 2.592) 2.844 1.447 ( -1.599 -0.923 1.125) 2.162 1.517 ( -2.632 -1.520 -1.538) 3.406 1.569 ( -1.442 -0.833 -0.109) 1.669 2.153 ( -0.416 -0.240 0.844) 0.971 2.180 ( 0.680 0.393 -1.799) 1.963 2.230 ( -1.690 -0.976 1.729) 2.607 2.429 ( -1.608 -0.928 -0.269) 1.876 2.497 ( 2.098 1.211 3.753) 4.466 2.864 ( 0.543 0.313 -2.627) 2.701 3.627 ( 1.798 1.038 0.421) 2.119 3.763 ( 4.974 2.872 -0.034) 5.743 4.342 ( -7.970 -4.601 -0.424) 9.212 4.686 ( -0.523 -0.302 -0.245) 0.652 5.192 ( 5.554 3.206 -1.111) 6.508 5.660 ( -3.430 -1.980 -0.641) 4.012======================= Grid point 285 (80/85) =======================q-point: ( 0.44 0.44 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.444 ( -0.000 -2.945 6.087) 6.762 0.568 ( -0.000 3.497 0.172) 3.502 0.703 ( -0.000 -0.630 1.038) 1.214 0.807 ( 0.000 -0.858 0.032) 0.858 0.812 ( -0.000 -0.157 0.125) 0.201 1.083 ( 0.000 -5.662 1.675) 5.904 1.310 ( 0.000 -7.289 1.004) 7.357 1.395 ( 0.000 1.984 -0.847) 2.157 1.413 ( 0.000 2.013 -2.897) 3.528 1.464 ( 0.000 -1.052 0.007) 1.052 1.677 ( 0.000 -2.154 0.662) 2.253 1.682 ( 0.000 -2.237 -0.678) 2.338 2.121 ( -0.000 2.076 4.513) 4.968 2.127 ( -0.000 -0.997 2.762) 2.936 2.194 ( 0.000 1.650 -1.136) 2.003 2.453 ( -0.000 0.297 0.331) 0.444 2.465 ( 0.000 0.270 -0.499) 0.568 2.881 ( 0.000 -0.624 -3.673) 3.725 3.565 ( -0.000 1.144 -0.101) 1.148 3.584 ( -0.000 3.214 0.213) 3.221 4.663 ( 0.000 -5.061 0.005) 5.061 4.709 ( -0.000 -0.425 0.216) 0.477 4.945 ( -0.000 4.046 0.329) 4.059 5.808 ( 0.000 -2.939 0.145) 2.943======================= Grid point 286 (81/85) =======================q-point: ( 0.56 0.44 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.485 ( 3.240 -1.285 2.657) 4.383 0.574 ( -1.424 2.149 -1.104) 2.805 0.699 ( -0.327 -0.796 0.333) 0.923 0.806 ( 1.135 -0.967 0.315) 1.524 0.808 ( -0.585 0.430 0.024) 0.727 1.005 ( -2.047 -4.155 -0.482) 4.657 1.215 ( -3.387 -5.598 1.482) 6.708 1.402 ( -0.191 1.742 0.495) 1.821 1.438 ( -1.283 -2.116 0.020) 2.475 1.441 ( 1.290 1.360 -1.828) 2.618 1.628 ( -1.909 -3.153 0.587) 3.732 1.634 ( -2.187 -3.497 -0.117) 4.126 2.143 ( 0.040 -0.808 1.042) 1.319 2.180 ( 2.775 1.052 1.796) 3.469 2.218 ( 0.419 4.056 0.570) 4.117 2.452 ( -0.416 -0.179 0.611) 0.761 2.461 ( -0.270 -0.388 -0.068) 0.478 2.858 ( -0.072 -0.346 -2.642) 2.665 3.577 ( 0.374 1.266 0.010) 1.321 3.643 ( 2.179 3.832 0.034) 4.408 4.567 ( -3.853 -6.744 -0.057) 7.767 4.701 ( -0.357 -0.680 0.091) 0.773 5.024 ( 3.211 5.162 -0.200) 6.083 5.759 ( -1.805 -3.396 0.191) 3.850======================= Grid point 287 (82/85) =======================q-point: ( 0.67 0.44 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.485 ( -3.607 2.880 -1.895) 4.990 0.597 ( 2.233 -1.410 -0.121) 2.644 0.670 ( -0.909 -1.691 0.167) 1.927 0.800 ( 0.775 -0.556 -1.480) 1.761 0.841 ( 2.778 0.671 -0.186) 2.863 0.989 ( 1.202 3.535 -0.464) 3.763 1.111 ( -3.025 -4.492 0.717) 5.463 1.370 ( -3.154 -3.764 0.052) 4.911 1.422 ( 0.631 -0.178 1.003) 1.198 1.461 ( 0.365 1.076 -0.169) 1.149 1.548 ( -3.550 -2.862 -0.117) 4.562 1.571 ( -1.052 -2.951 -0.001) 3.133 2.128 ( -0.135 -1.395 -0.124) 1.407 2.216 ( -0.605 2.700 -1.069) 2.966 2.264 ( -0.853 0.761 1.009) 1.524 2.442 ( -1.207 -0.284 -0.054) 1.241 2.474 ( 2.882 0.266 1.889) 3.456 2.849 ( 0.283 0.214 -1.228) 1.278 3.604 ( 1.438 0.649 0.246) 1.597 3.733 ( 3.231 4.529 0.098) 5.564 4.409 ( -6.067 -6.775 -0.126) 9.095 4.685 ( -0.418 -0.939 -0.099) 1.032 5.143 ( 4.376 5.245 -0.484) 6.848 5.685 ( -2.728 -3.315 -0.269) 4.302======================= Grid point 295 (83/85) =======================q-point: ( 0.56 0.56 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.446 ( -0.000 -2.522 4.435) 5.102 0.606 ( 0.000 2.150 -1.768) 2.783 0.694 ( 0.000 -1.425 0.022) 1.425 0.791 ( -0.000 -0.451 1.324) 1.399 0.829 ( -0.000 1.896 0.740) 2.035 0.978 ( 0.000 -3.300 0.121) 3.303 1.190 ( 0.000 -5.748 0.158) 5.750 1.424 ( 0.000 -3.020 -0.211) 3.028 1.425 ( 0.000 1.779 -2.495) 3.064 1.435 ( -0.000 1.305 1.271) 1.821 1.607 ( 0.000 -4.999 0.228) 5.004 1.618 ( 0.000 -3.052 -0.271) 3.064 2.148 ( -0.000 0.179 2.535) 2.541 2.160 ( -0.000 -0.216 0.476) 0.522 2.250 ( -0.000 2.752 -0.894) 2.894 2.456 ( 0.000 -0.831 -0.191) 0.853 2.467 ( -0.000 1.468 -0.162) 1.476 2.847 ( 0.000 -0.222 -0.701) 0.736 3.591 ( -0.000 1.826 -0.526) 1.901 3.664 ( -0.000 4.441 -0.094) 4.442 4.522 ( 0.000 -8.484 0.046) 8.484 4.698 ( 0.000 -0.729 0.106) 0.737 5.054 ( -0.000 6.257 0.304) 6.264 5.738 ( 0.000 -4.092 0.365) 4.109======================= Grid point 367 (84/85) =======================q-point: ( 0.44 0.44 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.517 ( -0.000 0.000 2.239) 2.239 0.517 ( -0.000 0.000 2.239) 2.239 0.715 ( -0.000 0.000 0.553) 0.553 0.815 ( -0.000 0.000 0.017) 0.017 0.815 ( -0.000 0.000 0.017) 0.017 1.164 ( -0.000 0.000 2.391) 2.391 1.370 ( 0.000 -0.000 -1.369) 1.369 1.370 ( 0.000 -0.000 -1.369) 1.369 1.396 ( 0.000 -0.000 -1.520) 1.520 1.474 ( -0.000 0.000 0.017) 0.017 1.697 ( 0.000 -0.000 -0.091) 0.091 1.697 ( 0.000 -0.000 -0.091) 0.091 2.119 ( -0.000 0.000 3.302) 3.302 2.164 ( -0.000 0.000 0.815) 0.815 2.164 ( -0.000 0.000 0.815) 0.815 2.452 ( 0.000 -0.000 -0.234) 0.234 2.452 ( 0.000 -0.000 -0.234) 0.234 2.871 ( 0.000 -0.000 -2.896) 2.896 3.552 ( -0.000 0.000 0.199) 0.199 3.552 ( -0.000 0.000 0.199) 0.199 4.714 ( -0.000 0.000 0.153) 0.153 4.714 ( -0.000 0.000 0.153) 0.153 4.908 ( -0.000 0.000 0.417) 0.417 5.838 ( 0.000 -0.000 -0.181) 0.181======================= Grid point 368 (85/85) =======================q-point: ( 0.56 0.44 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.514 ( -1.364 -0.787 -2.913) 3.311 0.540 ( 1.772 1.023 3.603) 4.144 0.711 ( -0.381 -0.220 0.019) 0.441 0.808 ( -0.579 -0.334 -0.056) 0.671 0.813 ( 0.058 0.034 -0.038) 0.077 1.095 ( -5.563 -3.212 -0.224) 6.428 1.316 ( -5.322 -3.073 0.194) 6.148 1.378 ( 1.207 0.697 1.394) 1.972 1.402 ( 2.191 1.265 -1.731) 3.066 1.464 ( -0.949 -0.548 0.025) 1.096 1.671 ( -1.988 -1.147 0.690) 2.396 1.684 ( -1.872 -1.081 -0.315) 2.184 2.152 ( 1.124 0.649 1.320) 1.851 2.167 ( -0.284 -0.164 -2.340) 2.363 2.171 ( 1.714 0.990 2.007) 2.819 2.455 ( 0.305 0.176 0.741) 0.820 2.460 ( 0.271 0.157 -0.543) 0.627 2.855 ( -0.390 -0.225 -1.059) 1.151 3.561 ( 0.759 0.438 0.375) 0.953 3.587 ( 2.632 1.520 -0.126) 3.042 4.663 ( -4.418 -2.551 -0.024) 5.102 4.710 ( -0.368 -0.212 0.051) 0.428 4.949 ( 3.425 1.977 -0.016) 3.955 5.809 ( -2.329 -1.345 -0.037) 2.690=================== 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 3/17496 10.0 3.210 3.210 5.106 0.000 -0.000 0.000 3/17496 20.0 1.308 1.308 1.549 0.000 -0.000 0.000 3/17496 30.0 0.885 0.885 0.937 0.000 -0.000 0.000 3/17496 40.0 0.685 0.685 0.686 0.000 -0.000 0.000 3/17496 50.0 0.566 0.566 0.546 0.000 -0.000 0.000 3/17496 60.0 0.486 0.486 0.454 0.000 -0.000 0.000 3/17496 70.0 0.427 0.427 0.390 0.000 -0.000 0.000 3/17496 80.0 0.381 0.381 0.342 0.000 -0.000 0.000 3/17496 90.0 0.345 0.345 0.304 0.000 -0.000 0.000 3/17496 100.0 0.314 0.314 0.274 0.000 -0.000 0.000 3/17496 110.0 0.289 0.289 0.249 0.000 -0.000 0.000 3/17496 120.0 0.267 0.267 0.229 0.000 -0.000 0.000 3/17496 130.0 0.249 0.249 0.211 0.000 -0.000 0.000 3/17496 140.0 0.232 0.232 0.197 0.000 -0.000 0.000 3/17496 150.0 0.218 0.218 0.184 0.000 -0.000 0.000 3/17496 160.0 0.205 0.205 0.172 0.000 -0.000 0.000 3/17496 170.0 0.194 0.194 0.162 0.000 -0.000 0.000 3/17496 180.0 0.184 0.184 0.153 0.000 -0.000 0.000 3/17496 190.0 0.175 0.175 0.145 0.000 -0.000 0.000 3/17496 200.0 0.166 0.166 0.138 0.000 -0.000 0.000 3/17496 210.0 0.159 0.159 0.131 0.000 -0.000 0.000 3/17496 220.0 0.152 0.152 0.126 0.000 -0.000 0.000 3/17496 230.0 0.145 0.145 0.120 0.000 -0.000 0.000 3/17496 240.0 0.140 0.140 0.115 0.000 -0.000 0.000 3/17496 250.0 0.134 0.134 0.111 0.000 -0.000 0.000 3/17496 260.0 0.129 0.129 0.106 0.000 -0.000 0.000 3/17496 270.0 0.124 0.124 0.102 0.000 -0.000 0.000 3/17496 280.0 0.120 0.120 0.099 0.000 -0.000 0.000 3/17496 290.0 0.116 0.116 0.095 0.000 -0.000 0.000 3/17496 300.0 0.112 0.112 0.092 0.000 -0.000 0.000 3/17496 310.0 0.109 0.109 0.089 0.000 -0.000 0.000 3/17496 320.0 0.105 0.105 0.086 0.000 -0.000 0.000 3/17496 330.0 0.102 0.102 0.084 0.000 -0.000 0.000 3/17496 340.0 0.099 0.099 0.081 0.000 -0.000 0.000 3/17496 350.0 0.097 0.097 0.079 0.000 -0.000 0.000 3/17496 360.0 0.094 0.094 0.077 0.000 -0.000 0.000 3/17496 370.0 0.091 0.091 0.075 0.000 -0.000 0.000 3/17496 380.0 0.089 0.089 0.073 0.000 -0.000 0.000 3/17496 390.0 0.087 0.087 0.071 0.000 -0.000 0.000 3/17496 400.0 0.085 0.085 0.069 0.000 -0.000 0.000 3/17496 410.0 0.083 0.083 0.068 0.000 -0.000 0.000 3/17496 420.0 0.081 0.081 0.066 0.000 -0.000 0.000 3/17496 430.0 0.079 0.079 0.064 0.000 -0.000 0.000 3/17496 440.0 0.077 0.077 0.063 0.000 -0.000 0.000 3/17496 450.0 0.075 0.075 0.062 0.000 -0.000 0.000 3/17496 460.0 0.074 0.074 0.060 0.000 -0.000 0.000 3/17496 470.0 0.072 0.072 0.059 0.000 -0.000 0.000 3/17496 480.0 0.071 0.071 0.058 0.000 -0.000 0.000 3/17496 490.0 0.069 0.069 0.057 0.000 -0.000 0.000 3/17496 500.0 0.068 0.068 0.055 0.000 -0.000 0.000 3/17496 510.0 0.067 0.067 0.054 0.000 -0.000 0.000 3/17496 520.0 0.065 0.065 0.053 0.000 -0.000 0.000 3/17496 530.0 0.064 0.064 0.052 0.000 -0.000 0.000 3/17496 540.0 0.063 0.063 0.051 0.000 -0.000 0.000 3/17496 550.0 0.062 0.062 0.050 0.000 -0.000 0.000 3/17496 560.0 0.061 0.061 0.049 0.000 -0.000 0.000 3/17496 570.0 0.060 0.060 0.049 0.000 -0.000 0.000 3/17496 580.0 0.059 0.059 0.048 0.000 -0.000 0.000 3/17496 590.0 0.058 0.058 0.047 0.000 -0.000 0.000 3/17496 600.0 0.057 0.057 0.046 0.000 -0.000 0.000 3/17496 610.0 0.056 0.056 0.045 0.000 -0.000 0.000 3/17496 620.0 0.055 0.055 0.045 0.000 -0.000 0.000 3/17496 630.0 0.054 0.054 0.044 0.000 -0.000 0.000 3/17496 640.0 0.053 0.053 0.043 0.000 -0.000 0.000 3/17496 650.0 0.052 0.052 0.043 0.000 -0.000 0.000 3/17496 660.0 0.052 0.052 0.042 0.000 -0.000 0.000 3/17496 670.0 0.051 0.051 0.041 0.000 -0.000 0.000 3/17496 680.0 0.050 0.050 0.041 0.000 -0.000 0.000 3/17496 690.0 0.049 0.049 0.040 0.000 -0.000 0.000 3/17496 700.0 0.049 0.049 0.040 0.000 -0.000 0.000 3/17496 710.0 0.048 0.048 0.039 0.000 -0.000 0.000 3/17496 720.0 0.047 0.047 0.039 0.000 -0.000 0.000 3/17496 730.0 0.047 0.047 0.038 0.000 -0.000 0.000 3/17496 740.0 0.046 0.046 0.037 0.000 -0.000 0.000 3/17496 750.0 0.045 0.045 0.037 0.000 -0.000 0.000 3/17496 760.0 0.045 0.045 0.036 0.000 -0.000 0.000 3/17496 770.0 0.044 0.044 0.036 0.000 -0.000 0.000 3/17496 780.0 0.044 0.044 0.036 0.000 -0.000 0.000 3/17496 790.0 0.043 0.043 0.035 0.000 -0.000 0.000 3/17496 800.0 0.043 0.043 0.035 0.000 -0.000 0.000 3/17496 810.0 0.042 0.042 0.034 0.000 -0.000 0.000 3/17496 820.0 0.042 0.042 0.034 0.000 -0.000 0.000 3/17496 830.0 0.041 0.041 0.033 0.000 -0.000 0.000 3/17496 840.0 0.041 0.041 0.033 0.000 -0.000 0.000 3/17496 850.0 0.040 0.040 0.033 0.000 -0.000 0.000 3/17496 860.0 0.040 0.040 0.032 0.000 -0.000 0.000 3/17496 870.0 0.039 0.039 0.032 0.000 -0.000 0.000 3/17496 880.0 0.039 0.039 0.032 0.000 -0.000 0.000 3/17496 890.0 0.038 0.038 0.031 0.000 -0.000 0.000 3/17496 900.0 0.038 0.038 0.031 0.000 -0.000 0.000 3/17496 910.0 0.037 0.037 0.030 0.000 -0.000 0.000 3/17496 920.0 0.037 0.037 0.030 0.000 -0.000 0.000 3/17496 930.0 0.037 0.037 0.030 0.000 -0.000 0.000 3/17496 940.0 0.036 0.036 0.030 0.000 -0.000 0.000 3/17496 950.0 0.036 0.036 0.029 0.000 -0.000 0.000 3/17496 960.0 0.036 0.036 0.029 0.000 -0.000 0.000 3/17496 970.0 0.035 0.035 0.029 0.000 -0.000 0.000 3/17496 980.0 0.035 0.035 0.028 0.000 -0.000 0.000 3/17496 990.0 0.034 0.034 0.028 0.000 -0.000 0.000 3/17496 1000.0 0.034 0.034 0.028 0.000 -0.000 0.000 3/17496Thermal conductivity related properties were written into "kappa-m999.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 23:17:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|