# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/23c122f7-f3f4-4cbe-aaae-a2fe97328dc2/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 BeRh / Pm-3m (221) / materials id 11276](https://mdr.nims.go.jp/datasets/9dc984ca-72ec-4835-94d3-87395c17e526) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 23:53:19]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [4 4 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pm-3m (221)Number of symmetry operations in supercell: 3072------------------------------ primitive cell ------------------------------Lattice vectors: a 2.749838540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 2.749838540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 2.749838540000000Atomic positions (fractional): *1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 *2 Rh 0.50000000000000 0.50000000000000 0.50000000000000 102.906-------------------------------- unit cell ---------------------------------Lattice vectors: a 2.749838540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 2.749838540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 2.749838540000000Atomic positions (fractional): *1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 > 1 *2 Rh 0.50000000000000 0.50000000000000 0.50000000000000 102.906 > 2-------------------------------- super cell --------------------------------Lattice vectors: a 10.999354159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.999354159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.999354159999999Atomic positions (fractional): *1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 > 1 2 Be 0.25000000000000 0.00000000000000 0.00000000000000 9.012 > 1 3 Be 0.50000000000000 0.00000000000000 0.00000000000000 9.012 > 1 4 Be 0.75000000000000 0.00000000000000 0.00000000000000 9.012 > 1 5 Be 0.00000000000000 0.25000000000000 0.00000000000000 9.012 > 1 6 Be 0.25000000000000 0.25000000000000 0.00000000000000 9.012 > 1 7 Be 0.50000000000000 0.25000000000000 0.00000000000000 9.012 > 1 8 Be 0.75000000000000 0.25000000000000 0.00000000000000 9.012 > 1 9 Be 0.00000000000000 0.50000000000000 0.00000000000000 9.012 > 1 10 Be 0.25000000000000 0.50000000000000 0.00000000000000 9.012 > 1 11 Be 0.50000000000000 0.50000000000000 0.00000000000000 9.012 > 1 12 Be 0.75000000000000 0.50000000000000 0.00000000000000 9.012 > 1 13 Be 0.00000000000000 0.75000000000000 0.00000000000000 9.012 > 1 14 Be 0.25000000000000 0.75000000000000 0.00000000000000 9.012 > 1 15 Be 0.50000000000000 0.75000000000000 0.00000000000000 9.012 > 1 16 Be 0.75000000000000 0.75000000000000 0.00000000000000 9.012 > 1 17 Be 0.00000000000000 0.00000000000000 0.25000000000000 9.012 > 1 18 Be 0.25000000000000 0.00000000000000 0.25000000000000 9.012 > 1 19 Be 0.50000000000000 0.00000000000000 0.25000000000000 9.012 > 1 20 Be 0.75000000000000 0.00000000000000 0.25000000000000 9.012 > 1 21 Be 0.00000000000000 0.25000000000000 0.25000000000000 9.012 > 1 22 Be 0.25000000000000 0.25000000000000 0.25000000000000 9.012 > 1 23 Be 0.50000000000000 0.25000000000000 0.25000000000000 9.012 > 1 24 Be 0.75000000000000 0.25000000000000 0.25000000000000 9.012 > 1 25 Be 0.00000000000000 0.50000000000000 0.25000000000000 9.012 > 1 26 Be 0.25000000000000 0.50000000000000 0.25000000000000 9.012 > 1 27 Be 0.50000000000000 0.50000000000000 0.25000000000000 9.012 > 1 28 Be 0.75000000000000 0.50000000000000 0.25000000000000 9.012 > 1 29 Be 0.00000000000000 0.75000000000000 0.25000000000000 9.012 > 1 30 Be 0.25000000000000 0.75000000000000 0.25000000000000 9.012 > 1 31 Be 0.50000000000000 0.75000000000000 0.25000000000000 9.012 > 1 32 Be 0.75000000000000 0.75000000000000 0.25000000000000 9.012 > 1 33 Be 0.00000000000000 0.00000000000000 0.50000000000000 9.012 > 1 34 Be 0.25000000000000 0.00000000000000 0.50000000000000 9.012 > 1 35 Be 0.50000000000000 0.00000000000000 0.50000000000000 9.012 > 1 36 Be 0.75000000000000 0.00000000000000 0.50000000000000 9.012 > 1 37 Be 0.00000000000000 0.25000000000000 0.50000000000000 9.012 > 1 38 Be 0.25000000000000 0.25000000000000 0.50000000000000 9.012 > 1 39 Be 0.50000000000000 0.25000000000000 0.50000000000000 9.012 > 1 40 Be 0.75000000000000 0.25000000000000 0.50000000000000 9.012 > 1 41 Be 0.00000000000000 0.50000000000000 0.50000000000000 9.012 > 1 42 Be 0.25000000000000 0.50000000000000 0.50000000000000 9.012 > 1 43 Be 0.50000000000000 0.50000000000000 0.50000000000000 9.012 > 1 44 Be 0.75000000000000 0.50000000000000 0.50000000000000 9.012 > 1 45 Be 0.00000000000000 0.75000000000000 0.50000000000000 9.012 > 1 46 Be 0.25000000000000 0.75000000000000 0.50000000000000 9.012 > 1 47 Be 0.50000000000000 0.75000000000000 0.50000000000000 9.012 > 1 48 Be 0.75000000000000 0.75000000000000 0.50000000000000 9.012 > 1 49 Be 0.00000000000000 0.00000000000000 0.75000000000000 9.012 > 1 50 Be 0.25000000000000 0.00000000000000 0.75000000000000 9.012 > 1 51 Be 0.50000000000000 0.00000000000000 0.75000000000000 9.012 > 1 52 Be 0.75000000000000 0.00000000000000 0.75000000000000 9.012 > 1 53 Be 0.00000000000000 0.25000000000000 0.75000000000000 9.012 > 1 54 Be 0.25000000000000 0.25000000000000 0.75000000000000 9.012 > 1 55 Be 0.50000000000000 0.25000000000000 0.75000000000000 9.012 > 1 56 Be 0.75000000000000 0.25000000000000 0.75000000000000 9.012 > 1 57 Be 0.00000000000000 0.50000000000000 0.75000000000000 9.012 > 1 58 Be 0.25000000000000 0.50000000000000 0.75000000000000 9.012 > 1 59 Be 0.50000000000000 0.50000000000000 0.75000000000000 9.012 > 1 60 Be 0.75000000000000 0.50000000000000 0.75000000000000 9.012 > 1 61 Be 0.00000000000000 0.75000000000000 0.75000000000000 9.012 > 1 62 Be 0.25000000000000 0.75000000000000 0.75000000000000 9.012 > 1 63 Be 0.50000000000000 0.75000000000000 0.75000000000000 9.012 > 1 64 Be 0.75000000000000 0.75000000000000 0.75000000000000 9.012 > 1 *65 Rh 0.12500000000000 0.12500000000000 0.12500000000000 102.906 > 2 66 Rh 0.37500000000000 0.12500000000000 0.12500000000000 102.906 > 2 67 Rh 0.62500000000000 0.12500000000000 0.12500000000000 102.906 > 2 68 Rh 0.87500000000000 0.12500000000000 0.12500000000000 102.906 > 2 69 Rh 0.12500000000000 0.37500000000000 0.12500000000000 102.906 > 2 70 Rh 0.37500000000000 0.37500000000000 0.12500000000000 102.906 > 2 71 Rh 0.62500000000000 0.37500000000000 0.12500000000000 102.906 > 2 72 Rh 0.87500000000000 0.37500000000000 0.12500000000000 102.906 > 2 73 Rh 0.12500000000000 0.62500000000000 0.12500000000000 102.906 > 2 74 Rh 0.37500000000000 0.62500000000000 0.12500000000000 102.906 > 2 75 Rh 0.62500000000000 0.62500000000000 0.12500000000000 102.906 > 2 76 Rh 0.87500000000000 0.62500000000000 0.12500000000000 102.906 > 2 77 Rh 0.12500000000000 0.87500000000000 0.12500000000000 102.906 > 2 78 Rh 0.37500000000000 0.87500000000000 0.12500000000000 102.906 > 2 79 Rh 0.62500000000000 0.87500000000000 0.12500000000000 102.906 > 2 80 Rh 0.87500000000000 0.87500000000000 0.12500000000000 102.906 > 2 81 Rh 0.12500000000000 0.12500000000000 0.37500000000000 102.906 > 2 82 Rh 0.37500000000000 0.12500000000000 0.37500000000000 102.906 > 2 83 Rh 0.62500000000000 0.12500000000000 0.37500000000000 102.906 > 2 84 Rh 0.87500000000000 0.12500000000000 0.37500000000000 102.906 > 2 85 Rh 0.12500000000000 0.37500000000000 0.37500000000000 102.906 > 2 86 Rh 0.37500000000000 0.37500000000000 0.37500000000000 102.906 > 2 87 Rh 0.62500000000000 0.37500000000000 0.37500000000000 102.906 > 2 88 Rh 0.87500000000000 0.37500000000000 0.37500000000000 102.906 > 2 89 Rh 0.12500000000000 0.62500000000000 0.37500000000000 102.906 > 2 90 Rh 0.37500000000000 0.62500000000000 0.37500000000000 102.906 > 2 91 Rh 0.62500000000000 0.62500000000000 0.37500000000000 102.906 > 2 92 Rh 0.87500000000000 0.62500000000000 0.37500000000000 102.906 > 2 93 Rh 0.12500000000000 0.87500000000000 0.37500000000000 102.906 > 2 94 Rh 0.37500000000000 0.87500000000000 0.37500000000000 102.906 > 2 95 Rh 0.62500000000000 0.87500000000000 0.37500000000000 102.906 > 2 96 Rh 0.87500000000000 0.87500000000000 0.37500000000000 102.906 > 2 97 Rh 0.12500000000000 0.12500000000000 0.62500000000000 102.906 > 2 98 Rh 0.37500000000000 0.12500000000000 0.62500000000000 102.906 > 2 99 Rh 0.62500000000000 0.12500000000000 0.62500000000000 102.906 > 2 100 Rh 0.87500000000000 0.12500000000000 0.62500000000000 102.906 > 2 101 Rh 0.12500000000000 0.37500000000000 0.62500000000000 102.906 > 2 102 Rh 0.37500000000000 0.37500000000000 0.62500000000000 102.906 > 2 103 Rh 0.62500000000000 0.37500000000000 0.62500000000000 102.906 > 2 104 Rh 0.87500000000000 0.37500000000000 0.62500000000000 102.906 > 2 105 Rh 0.12500000000000 0.62500000000000 0.62500000000000 102.906 > 2 106 Rh 0.37500000000000 0.62500000000000 0.62500000000000 102.906 > 2 107 Rh 0.62500000000000 0.62500000000000 0.62500000000000 102.906 > 2 108 Rh 0.87500000000000 0.62500000000000 0.62500000000000 102.906 > 2 109 Rh 0.12500000000000 0.87500000000000 0.62500000000000 102.906 > 2 110 Rh 0.37500000000000 0.87500000000000 0.62500000000000 102.906 > 2 111 Rh 0.62500000000000 0.87500000000000 0.62500000000000 102.906 > 2 112 Rh 0.87500000000000 0.87500000000000 0.62500000000000 102.906 > 2 113 Rh 0.12500000000000 0.12500000000000 0.87500000000000 102.906 > 2 114 Rh 0.37500000000000 0.12500000000000 0.87500000000000 102.906 > 2 115 Rh 0.62500000000000 0.12500000000000 0.87500000000000 102.906 > 2 116 Rh 0.87500000000000 0.12500000000000 0.87500000000000 102.906 > 2 117 Rh 0.12500000000000 0.37500000000000 0.87500000000000 102.906 > 2 118 Rh 0.37500000000000 0.37500000000000 0.87500000000000 102.906 > 2 119 Rh 0.62500000000000 0.37500000000000 0.87500000000000 102.906 > 2 120 Rh 0.87500000000000 0.37500000000000 0.87500000000000 102.906 > 2 121 Rh 0.12500000000000 0.62500000000000 0.87500000000000 102.906 > 2 122 Rh 0.37500000000000 0.62500000000000 0.87500000000000 102.906 > 2 123 Rh 0.62500000000000 0.62500000000000 0.87500000000000 102.906 > 2 124 Rh 0.87500000000000 0.62500000000000 0.87500000000000 102.906 > 2 125 Rh 0.12500000000000 0.87500000000000 0.87500000000000 102.906 > 2 126 Rh 0.37500000000000 0.87500000000000 0.87500000000000 102.906 > 2 127 Rh 0.62500000000000 0.87500000000000 0.87500000000000 102.906 > 2 128 Rh 0.87500000000000 0.87500000000000 0.87500000000000 102.906 > 2----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 10.2139409 0.0000000 0.0000000 0.0000000 10.2139409 0.0000000 0.0000000 0.0000000 10.2139409-------------------------- Born effective charges -------------------------- 1 Be 2.1234245 0.0000000 0.0000000 0.0000000 2.1234245 0.0000000 0.0000000 0.0000000 2.1234245 2 Rh -2.1234245 0.0000000 0.0000000 0.0000000 -2.1234245 0.0000000 0.0000000 0.0000000 -2.1234245----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 384/384Permutation basis: 1716/1716Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 56Number of blocks in projector: 56Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 42Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 14Use standard eigh solver.Tree of FC basis block matrices:- (56, 54), data: False|-- (14, 14), data: True|-- (42, 40), data: True-----Solver_atoms: 1 -- 128 / 128Time (Solver_compr_matrix_reshape): 0.004Solver_block: 80 / 80 - Time: 0.020Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.024--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 384/384Permutation basis: 1716/1716Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 56Number of blocks in projector: 56Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 42Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 14Use standard eigh solver.Tree of FC basis block matrices:- (56, 54), data: False|-- (14, 14), data: True|-- (42, 40), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 23:53:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 23:53:25]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [4 4 4]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pm-3m (221)------------------------------ primitive cell ------------------------------Lattice vectors: a 2.749838540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 2.749838540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 2.749838540000000Atomic positions (fractional): 1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 2 Rh 0.50000000000000 0.50000000000000 0.50000000000000 102.906-------------------------------- supercell ---------------------------------Lattice vectors: a 10.999354159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.999354159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.999354159999999Atomic positions (fractional): 1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 > 1 2 Be 0.25000000000000 0.00000000000000 0.00000000000000 9.012 > 1 3 Be 0.50000000000000 0.00000000000000 0.00000000000000 9.012 > 1 4 Be 0.75000000000000 0.00000000000000 0.00000000000000 9.012 > 1 5 Be 0.00000000000000 0.25000000000000 0.00000000000000 9.012 > 1 6 Be 0.25000000000000 0.25000000000000 0.00000000000000 9.012 > 1 7 Be 0.50000000000000 0.25000000000000 0.00000000000000 9.012 > 1 8 Be 0.75000000000000 0.25000000000000 0.00000000000000 9.012 > 1 9 Be 0.00000000000000 0.50000000000000 0.00000000000000 9.012 > 1 10 Be 0.25000000000000 0.50000000000000 0.00000000000000 9.012 > 1 11 Be 0.50000000000000 0.50000000000000 0.00000000000000 9.012 > 1 12 Be 0.75000000000000 0.50000000000000 0.00000000000000 9.012 > 1 13 Be 0.00000000000000 0.75000000000000 0.00000000000000 9.012 > 1 14 Be 0.25000000000000 0.75000000000000 0.00000000000000 9.012 > 1 15 Be 0.50000000000000 0.75000000000000 0.00000000000000 9.012 > 1 16 Be 0.75000000000000 0.75000000000000 0.00000000000000 9.012 > 1 17 Be 0.00000000000000 0.00000000000000 0.25000000000000 9.012 > 1 18 Be 0.25000000000000 0.00000000000000 0.25000000000000 9.012 > 1 19 Be 0.50000000000000 0.00000000000000 0.25000000000000 9.012 > 1 20 Be 0.75000000000000 0.00000000000000 0.25000000000000 9.012 > 1 21 Be 0.00000000000000 0.25000000000000 0.25000000000000 9.012 > 1 22 Be 0.25000000000000 0.25000000000000 0.25000000000000 9.012 > 1 23 Be 0.50000000000000 0.25000000000000 0.25000000000000 9.012 > 1 24 Be 0.75000000000000 0.25000000000000 0.25000000000000 9.012 > 1 25 Be 0.00000000000000 0.50000000000000 0.25000000000000 9.012 > 1 26 Be 0.25000000000000 0.50000000000000 0.25000000000000 9.012 > 1 27 Be 0.50000000000000 0.50000000000000 0.25000000000000 9.012 > 1 28 Be 0.75000000000000 0.50000000000000 0.25000000000000 9.012 > 1 29 Be 0.00000000000000 0.75000000000000 0.25000000000000 9.012 > 1 30 Be 0.25000000000000 0.75000000000000 0.25000000000000 9.012 > 1 31 Be 0.50000000000000 0.75000000000000 0.25000000000000 9.012 > 1 32 Be 0.75000000000000 0.75000000000000 0.25000000000000 9.012 > 1 33 Be 0.00000000000000 0.00000000000000 0.50000000000000 9.012 > 1 34 Be 0.25000000000000 0.00000000000000 0.50000000000000 9.012 > 1 35 Be 0.50000000000000 0.00000000000000 0.50000000000000 9.012 > 1 36 Be 0.75000000000000 0.00000000000000 0.50000000000000 9.012 > 1 37 Be 0.00000000000000 0.25000000000000 0.50000000000000 9.012 > 1 38 Be 0.25000000000000 0.25000000000000 0.50000000000000 9.012 > 1 39 Be 0.50000000000000 0.25000000000000 0.50000000000000 9.012 > 1 40 Be 0.75000000000000 0.25000000000000 0.50000000000000 9.012 > 1 41 Be 0.00000000000000 0.50000000000000 0.50000000000000 9.012 > 1 42 Be 0.25000000000000 0.50000000000000 0.50000000000000 9.012 > 1 43 Be 0.50000000000000 0.50000000000000 0.50000000000000 9.012 > 1 44 Be 0.75000000000000 0.50000000000000 0.50000000000000 9.012 > 1 45 Be 0.00000000000000 0.75000000000000 0.50000000000000 9.012 > 1 46 Be 0.25000000000000 0.75000000000000 0.50000000000000 9.012 > 1 47 Be 0.50000000000000 0.75000000000000 0.50000000000000 9.012 > 1 48 Be 0.75000000000000 0.75000000000000 0.50000000000000 9.012 > 1 49 Be 0.00000000000000 0.00000000000000 0.75000000000000 9.012 > 1 50 Be 0.25000000000000 0.00000000000000 0.75000000000000 9.012 > 1 51 Be 0.50000000000000 0.00000000000000 0.75000000000000 9.012 > 1 52 Be 0.75000000000000 0.00000000000000 0.75000000000000 9.012 > 1 53 Be 0.00000000000000 0.25000000000000 0.75000000000000 9.012 > 1 54 Be 0.25000000000000 0.25000000000000 0.75000000000000 9.012 > 1 55 Be 0.50000000000000 0.25000000000000 0.75000000000000 9.012 > 1 56 Be 0.75000000000000 0.25000000000000 0.75000000000000 9.012 > 1 57 Be 0.00000000000000 0.50000000000000 0.75000000000000 9.012 > 1 58 Be 0.25000000000000 0.50000000000000 0.75000000000000 9.012 > 1 59 Be 0.50000000000000 0.50000000000000 0.75000000000000 9.012 > 1 60 Be 0.75000000000000 0.50000000000000 0.75000000000000 9.012 > 1 61 Be 0.00000000000000 0.75000000000000 0.75000000000000 9.012 > 1 62 Be 0.25000000000000 0.75000000000000 0.75000000000000 9.012 > 1 63 Be 0.50000000000000 0.75000000000000 0.75000000000000 9.012 > 1 64 Be 0.75000000000000 0.75000000000000 0.75000000000000 9.012 > 1 65 Rh 0.12500000000000 0.12500000000000 0.12500000000000 102.906 > 65 66 Rh 0.37500000000000 0.12500000000000 0.12500000000000 102.906 > 65 67 Rh 0.62500000000000 0.12500000000000 0.12500000000000 102.906 > 65 68 Rh 0.87500000000000 0.12500000000000 0.12500000000000 102.906 > 65 69 Rh 0.12500000000000 0.37500000000000 0.12500000000000 102.906 > 65 70 Rh 0.37500000000000 0.37500000000000 0.12500000000000 102.906 > 65 71 Rh 0.62500000000000 0.37500000000000 0.12500000000000 102.906 > 65 72 Rh 0.87500000000000 0.37500000000000 0.12500000000000 102.906 > 65 73 Rh 0.12500000000000 0.62500000000000 0.12500000000000 102.906 > 65 74 Rh 0.37500000000000 0.62500000000000 0.12500000000000 102.906 > 65 75 Rh 0.62500000000000 0.62500000000000 0.12500000000000 102.906 > 65 76 Rh 0.87500000000000 0.62500000000000 0.12500000000000 102.906 > 65 77 Rh 0.12500000000000 0.87500000000000 0.12500000000000 102.906 > 65 78 Rh 0.37500000000000 0.87500000000000 0.12500000000000 102.906 > 65 79 Rh 0.62500000000000 0.87500000000000 0.12500000000000 102.906 > 65 80 Rh 0.87500000000000 0.87500000000000 0.12500000000000 102.906 > 65 81 Rh 0.12500000000000 0.12500000000000 0.37500000000000 102.906 > 65 82 Rh 0.37500000000000 0.12500000000000 0.37500000000000 102.906 > 65 83 Rh 0.62500000000000 0.12500000000000 0.37500000000000 102.906 > 65 84 Rh 0.87500000000000 0.12500000000000 0.37500000000000 102.906 > 65 85 Rh 0.12500000000000 0.37500000000000 0.37500000000000 102.906 > 65 86 Rh 0.37500000000000 0.37500000000000 0.37500000000000 102.906 > 65 87 Rh 0.62500000000000 0.37500000000000 0.37500000000000 102.906 > 65 88 Rh 0.87500000000000 0.37500000000000 0.37500000000000 102.906 > 65 89 Rh 0.12500000000000 0.62500000000000 0.37500000000000 102.906 > 65 90 Rh 0.37500000000000 0.62500000000000 0.37500000000000 102.906 > 65 91 Rh 0.62500000000000 0.62500000000000 0.37500000000000 102.906 > 65 92 Rh 0.87500000000000 0.62500000000000 0.37500000000000 102.906 > 65 93 Rh 0.12500000000000 0.87500000000000 0.37500000000000 102.906 > 65 94 Rh 0.37500000000000 0.87500000000000 0.37500000000000 102.906 > 65 95 Rh 0.62500000000000 0.87500000000000 0.37500000000000 102.906 > 65 96 Rh 0.87500000000000 0.87500000000000 0.37500000000000 102.906 > 65 97 Rh 0.12500000000000 0.12500000000000 0.62500000000000 102.906 > 65 98 Rh 0.37500000000000 0.12500000000000 0.62500000000000 102.906 > 65 99 Rh 0.62500000000000 0.12500000000000 0.62500000000000 102.906 > 65 100 Rh 0.87500000000000 0.12500000000000 0.62500000000000 102.906 > 65 101 Rh 0.12500000000000 0.37500000000000 0.62500000000000 102.906 > 65 102 Rh 0.37500000000000 0.37500000000000 0.62500000000000 102.906 > 65 103 Rh 0.62500000000000 0.37500000000000 0.62500000000000 102.906 > 65 104 Rh 0.87500000000000 0.37500000000000 0.62500000000000 102.906 > 65 105 Rh 0.12500000000000 0.62500000000000 0.62500000000000 102.906 > 65 106 Rh 0.37500000000000 0.62500000000000 0.62500000000000 102.906 > 65 107 Rh 0.62500000000000 0.62500000000000 0.62500000000000 102.906 > 65 108 Rh 0.87500000000000 0.62500000000000 0.62500000000000 102.906 > 65 109 Rh 0.12500000000000 0.87500000000000 0.62500000000000 102.906 > 65 110 Rh 0.37500000000000 0.87500000000000 0.62500000000000 102.906 > 65 111 Rh 0.62500000000000 0.87500000000000 0.62500000000000 102.906 > 65 112 Rh 0.87500000000000 0.87500000000000 0.62500000000000 102.906 > 65 113 Rh 0.12500000000000 0.12500000000000 0.87500000000000 102.906 > 65 114 Rh 0.37500000000000 0.12500000000000 0.87500000000000 102.906 > 65 115 Rh 0.62500000000000 0.12500000000000 0.87500000000000 102.906 > 65 116 Rh 0.87500000000000 0.12500000000000 0.87500000000000 102.906 > 65 117 Rh 0.12500000000000 0.37500000000000 0.87500000000000 102.906 > 65 118 Rh 0.37500000000000 0.37500000000000 0.87500000000000 102.906 > 65 119 Rh 0.62500000000000 0.37500000000000 0.87500000000000 102.906 > 65 120 Rh 0.87500000000000 0.37500000000000 0.87500000000000 102.906 > 65 121 Rh 0.12500000000000 0.62500000000000 0.87500000000000 102.906 > 65 122 Rh 0.37500000000000 0.62500000000000 0.87500000000000 102.906 > 65 123 Rh 0.62500000000000 0.62500000000000 0.87500000000000 102.906 > 65 124 Rh 0.87500000000000 0.62500000000000 0.87500000000000 102.906 > 65 125 Rh 0.12500000000000 0.87500000000000 0.87500000000000 102.906 > 65 126 Rh 0.37500000000000 0.87500000000000 0.87500000000000 102.906 > 65 127 Rh 0.62500000000000 0.87500000000000 0.87500000000000 102.906 > 65 128 Rh 0.87500000000000 0.87500000000000 0.87500000000000 102.906 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 10.2139409 0.0000000 0.0000000 0.0000000 10.2139409 0.0000000 0.0000000 0.0000000 10.2139409-------------------------- Born effective charges -------------------------- 1 Be 2.1234245 0.0000000 0.0000000 0.0000000 2.1234245 0.0000000 0.0000000 0.0000000 2.1234245 2 Rh -2.1234245 0.0000000 0.0000000 0.0000000 -2.1234245 0.0000000 0.0000000 0.0000000 -2.1234245----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 65, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000007 (xxx) 0.00000007 (xxx) 0.00000007 (xxx)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 23:53:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 23:53:27]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [4 4 4]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pm-3m (221)------------------------------ primitive cell ------------------------------Lattice vectors: a 2.749838540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 2.749838540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 2.749838540000000Atomic positions (fractional): 1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 2 Rh 0.50000000000000 0.50000000000000 0.50000000000000 102.906-------------------------------- supercell ---------------------------------Lattice vectors: a 10.999354159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.999354159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.999354159999999Atomic positions (fractional): 1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 > 1 2 Be 0.25000000000000 0.00000000000000 0.00000000000000 9.012 > 1 3 Be 0.50000000000000 0.00000000000000 0.00000000000000 9.012 > 1 4 Be 0.75000000000000 0.00000000000000 0.00000000000000 9.012 > 1 5 Be 0.00000000000000 0.25000000000000 0.00000000000000 9.012 > 1 6 Be 0.25000000000000 0.25000000000000 0.00000000000000 9.012 > 1 7 Be 0.50000000000000 0.25000000000000 0.00000000000000 9.012 > 1 8 Be 0.75000000000000 0.25000000000000 0.00000000000000 9.012 > 1 9 Be 0.00000000000000 0.50000000000000 0.00000000000000 9.012 > 1 10 Be 0.25000000000000 0.50000000000000 0.00000000000000 9.012 > 1 11 Be 0.50000000000000 0.50000000000000 0.00000000000000 9.012 > 1 12 Be 0.75000000000000 0.50000000000000 0.00000000000000 9.012 > 1 13 Be 0.00000000000000 0.75000000000000 0.00000000000000 9.012 > 1 14 Be 0.25000000000000 0.75000000000000 0.00000000000000 9.012 > 1 15 Be 0.50000000000000 0.75000000000000 0.00000000000000 9.012 > 1 16 Be 0.75000000000000 0.75000000000000 0.00000000000000 9.012 > 1 17 Be 0.00000000000000 0.00000000000000 0.25000000000000 9.012 > 1 18 Be 0.25000000000000 0.00000000000000 0.25000000000000 9.012 > 1 19 Be 0.50000000000000 0.00000000000000 0.25000000000000 9.012 > 1 20 Be 0.75000000000000 0.00000000000000 0.25000000000000 9.012 > 1 21 Be 0.00000000000000 0.25000000000000 0.25000000000000 9.012 > 1 22 Be 0.25000000000000 0.25000000000000 0.25000000000000 9.012 > 1 23 Be 0.50000000000000 0.25000000000000 0.25000000000000 9.012 > 1 24 Be 0.75000000000000 0.25000000000000 0.25000000000000 9.012 > 1 25 Be 0.00000000000000 0.50000000000000 0.25000000000000 9.012 > 1 26 Be 0.25000000000000 0.50000000000000 0.25000000000000 9.012 > 1 27 Be 0.50000000000000 0.50000000000000 0.25000000000000 9.012 > 1 28 Be 0.75000000000000 0.50000000000000 0.25000000000000 9.012 > 1 29 Be 0.00000000000000 0.75000000000000 0.25000000000000 9.012 > 1 30 Be 0.25000000000000 0.75000000000000 0.25000000000000 9.012 > 1 31 Be 0.50000000000000 0.75000000000000 0.25000000000000 9.012 > 1 32 Be 0.75000000000000 0.75000000000000 0.25000000000000 9.012 > 1 33 Be 0.00000000000000 0.00000000000000 0.50000000000000 9.012 > 1 34 Be 0.25000000000000 0.00000000000000 0.50000000000000 9.012 > 1 35 Be 0.50000000000000 0.00000000000000 0.50000000000000 9.012 > 1 36 Be 0.75000000000000 0.00000000000000 0.50000000000000 9.012 > 1 37 Be 0.00000000000000 0.25000000000000 0.50000000000000 9.012 > 1 38 Be 0.25000000000000 0.25000000000000 0.50000000000000 9.012 > 1 39 Be 0.50000000000000 0.25000000000000 0.50000000000000 9.012 > 1 40 Be 0.75000000000000 0.25000000000000 0.50000000000000 9.012 > 1 41 Be 0.00000000000000 0.50000000000000 0.50000000000000 9.012 > 1 42 Be 0.25000000000000 0.50000000000000 0.50000000000000 9.012 > 1 43 Be 0.50000000000000 0.50000000000000 0.50000000000000 9.012 > 1 44 Be 0.75000000000000 0.50000000000000 0.50000000000000 9.012 > 1 45 Be 0.00000000000000 0.75000000000000 0.50000000000000 9.012 > 1 46 Be 0.25000000000000 0.75000000000000 0.50000000000000 9.012 > 1 47 Be 0.50000000000000 0.75000000000000 0.50000000000000 9.012 > 1 48 Be 0.75000000000000 0.75000000000000 0.50000000000000 9.012 > 1 49 Be 0.00000000000000 0.00000000000000 0.75000000000000 9.012 > 1 50 Be 0.25000000000000 0.00000000000000 0.75000000000000 9.012 > 1 51 Be 0.50000000000000 0.00000000000000 0.75000000000000 9.012 > 1 52 Be 0.75000000000000 0.00000000000000 0.75000000000000 9.012 > 1 53 Be 0.00000000000000 0.25000000000000 0.75000000000000 9.012 > 1 54 Be 0.25000000000000 0.25000000000000 0.75000000000000 9.012 > 1 55 Be 0.50000000000000 0.25000000000000 0.75000000000000 9.012 > 1 56 Be 0.75000000000000 0.25000000000000 0.75000000000000 9.012 > 1 57 Be 0.00000000000000 0.50000000000000 0.75000000000000 9.012 > 1 58 Be 0.25000000000000 0.50000000000000 0.75000000000000 9.012 > 1 59 Be 0.50000000000000 0.50000000000000 0.75000000000000 9.012 > 1 60 Be 0.75000000000000 0.50000000000000 0.75000000000000 9.012 > 1 61 Be 0.00000000000000 0.75000000000000 0.75000000000000 9.012 > 1 62 Be 0.25000000000000 0.75000000000000 0.75000000000000 9.012 > 1 63 Be 0.50000000000000 0.75000000000000 0.75000000000000 9.012 > 1 64 Be 0.75000000000000 0.75000000000000 0.75000000000000 9.012 > 1 65 Rh 0.12500000000000 0.12500000000000 0.12500000000000 102.906 > 65 66 Rh 0.37500000000000 0.12500000000000 0.12500000000000 102.906 > 65 67 Rh 0.62500000000000 0.12500000000000 0.12500000000000 102.906 > 65 68 Rh 0.87500000000000 0.12500000000000 0.12500000000000 102.906 > 65 69 Rh 0.12500000000000 0.37500000000000 0.12500000000000 102.906 > 65 70 Rh 0.37500000000000 0.37500000000000 0.12500000000000 102.906 > 65 71 Rh 0.62500000000000 0.37500000000000 0.12500000000000 102.906 > 65 72 Rh 0.87500000000000 0.37500000000000 0.12500000000000 102.906 > 65 73 Rh 0.12500000000000 0.62500000000000 0.12500000000000 102.906 > 65 74 Rh 0.37500000000000 0.62500000000000 0.12500000000000 102.906 > 65 75 Rh 0.62500000000000 0.62500000000000 0.12500000000000 102.906 > 65 76 Rh 0.87500000000000 0.62500000000000 0.12500000000000 102.906 > 65 77 Rh 0.12500000000000 0.87500000000000 0.12500000000000 102.906 > 65 78 Rh 0.37500000000000 0.87500000000000 0.12500000000000 102.906 > 65 79 Rh 0.62500000000000 0.87500000000000 0.12500000000000 102.906 > 65 80 Rh 0.87500000000000 0.87500000000000 0.12500000000000 102.906 > 65 81 Rh 0.12500000000000 0.12500000000000 0.37500000000000 102.906 > 65 82 Rh 0.37500000000000 0.12500000000000 0.37500000000000 102.906 > 65 83 Rh 0.62500000000000 0.12500000000000 0.37500000000000 102.906 > 65 84 Rh 0.87500000000000 0.12500000000000 0.37500000000000 102.906 > 65 85 Rh 0.12500000000000 0.37500000000000 0.37500000000000 102.906 > 65 86 Rh 0.37500000000000 0.37500000000000 0.37500000000000 102.906 > 65 87 Rh 0.62500000000000 0.37500000000000 0.37500000000000 102.906 > 65 88 Rh 0.87500000000000 0.37500000000000 0.37500000000000 102.906 > 65 89 Rh 0.12500000000000 0.62500000000000 0.37500000000000 102.906 > 65 90 Rh 0.37500000000000 0.62500000000000 0.37500000000000 102.906 > 65 91 Rh 0.62500000000000 0.62500000000000 0.37500000000000 102.906 > 65 92 Rh 0.87500000000000 0.62500000000000 0.37500000000000 102.906 > 65 93 Rh 0.12500000000000 0.87500000000000 0.37500000000000 102.906 > 65 94 Rh 0.37500000000000 0.87500000000000 0.37500000000000 102.906 > 65 95 Rh 0.62500000000000 0.87500000000000 0.37500000000000 102.906 > 65 96 Rh 0.87500000000000 0.87500000000000 0.37500000000000 102.906 > 65 97 Rh 0.12500000000000 0.12500000000000 0.62500000000000 102.906 > 65 98 Rh 0.37500000000000 0.12500000000000 0.62500000000000 102.906 > 65 99 Rh 0.62500000000000 0.12500000000000 0.62500000000000 102.906 > 65 100 Rh 0.87500000000000 0.12500000000000 0.62500000000000 102.906 > 65 101 Rh 0.12500000000000 0.37500000000000 0.62500000000000 102.906 > 65 102 Rh 0.37500000000000 0.37500000000000 0.62500000000000 102.906 > 65 103 Rh 0.62500000000000 0.37500000000000 0.62500000000000 102.906 > 65 104 Rh 0.87500000000000 0.37500000000000 0.62500000000000 102.906 > 65 105 Rh 0.12500000000000 0.62500000000000 0.62500000000000 102.906 > 65 106 Rh 0.37500000000000 0.62500000000000 0.62500000000000 102.906 > 65 107 Rh 0.62500000000000 0.62500000000000 0.62500000000000 102.906 > 65 108 Rh 0.87500000000000 0.62500000000000 0.62500000000000 102.906 > 65 109 Rh 0.12500000000000 0.87500000000000 0.62500000000000 102.906 > 65 110 Rh 0.37500000000000 0.87500000000000 0.62500000000000 102.906 > 65 111 Rh 0.62500000000000 0.87500000000000 0.62500000000000 102.906 > 65 112 Rh 0.87500000000000 0.87500000000000 0.62500000000000 102.906 > 65 113 Rh 0.12500000000000 0.12500000000000 0.87500000000000 102.906 > 65 114 Rh 0.37500000000000 0.12500000000000 0.87500000000000 102.906 > 65 115 Rh 0.62500000000000 0.12500000000000 0.87500000000000 102.906 > 65 116 Rh 0.87500000000000 0.12500000000000 0.87500000000000 102.906 > 65 117 Rh 0.12500000000000 0.37500000000000 0.87500000000000 102.906 > 65 118 Rh 0.37500000000000 0.37500000000000 0.87500000000000 102.906 > 65 119 Rh 0.62500000000000 0.37500000000000 0.87500000000000 102.906 > 65 120 Rh 0.87500000000000 0.37500000000000 0.87500000000000 102.906 > 65 121 Rh 0.12500000000000 0.62500000000000 0.87500000000000 102.906 > 65 122 Rh 0.37500000000000 0.62500000000000 0.87500000000000 102.906 > 65 123 Rh 0.62500000000000 0.62500000000000 0.87500000000000 102.906 > 65 124 Rh 0.87500000000000 0.62500000000000 0.87500000000000 102.906 > 65 125 Rh 0.12500000000000 0.87500000000000 0.87500000000000 102.906 > 65 126 Rh 0.37500000000000 0.87500000000000 0.87500000000000 102.906 > 65 127 Rh 0.62500000000000 0.87500000000000 0.87500000000000 102.906 > 65 128 Rh 0.87500000000000 0.87500000000000 0.87500000000000 102.906 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 10.2139409 0.0000000 0.0000000 0.0000000 10.2139409 0.0000000 0.0000000 0.0000000 10.2139409-------------------------- Born effective charges -------------------------- 1 Be 2.1234245 0.0000000 0.0000000 0.0000000 2.1234245 0.0000000 0.0000000 0.0000000 2.1234245 2 Rh -2.1234245 0.0000000 0.0000000 0.0000000 -2.1234245 0.0000000 0.0000000 0.0000000 -2.1234245----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000007 (xxx) 0.00000007 (xxx) 0.00000007 (xxx)Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 18 18 18 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.51, Number of G-points: 305, Lambda: 0.50Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/220) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 220Calculating 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 13.286 ( 0.000 0.000 0.000) 0.000 13.286 ( 0.000 0.000 0.000) 0.000 13.286 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/220) =======================q-point: ( 0.06 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 495Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.742 ( 36.105 0.000 0.000) 36.105 0.742 ( 36.105 0.000 0.000) 36.105 1.217 ( 58.820 0.000 0.000) 58.820 13.309 ( 2.311 0.000 0.000) 2.311 13.309 ( 2.311 0.000 0.000) 2.311 16.829 ( -19.288 0.000 0.000) 19.288======================= Grid point 2 (3/220) =======================q-point: ( 0.11 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.446 ( 33.300 0.000 0.000) 33.300 1.446 ( 33.300 0.000 0.000) 33.300 2.351 ( 52.862 0.000 0.000) 52.862 13.378 ( 4.400 0.000 0.000) 4.400 13.378 ( 4.400 0.000 0.000) 4.400 16.247 ( -38.225 0.000 0.000) 38.225======================= Grid point 3 (4/220) =======================q-point: ( 0.17 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 495Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.078 ( 28.963 0.000 0.000) 28.963 2.078 ( 28.963 0.000 0.000) 28.963 3.335 ( 44.268 0.000 0.000) 44.268 13.484 ( 6.054 0.000 0.000) 6.054 13.484 ( 6.054 0.000 0.000) 6.054 15.290 ( -56.300 0.000 0.000) 56.300======================= Grid point 4 (5/220) =======================q-point: ( 0.22 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.610 ( 23.589 0.000 0.000) 23.589 2.610 ( 23.589 0.000 0.000) 23.589 4.132 ( 34.579 0.000 0.000) 34.579 13.618 ( 7.076 0.000 0.000) 7.076 13.618 ( 7.076 0.000 0.000) 7.076 13.984 ( -72.592 0.000 0.000) 72.592======================= Grid point 5 (6/220) =======================q-point: ( 0.28 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 495Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.028 ( 17.814 0.000 0.000) 17.814 3.028 ( 17.814 0.000 0.000) 17.814 4.735 ( 25.212 0.000 0.000) 25.212 12.380 ( -85.359 0.000 0.000) 85.359 13.765 ( 7.297 0.000 0.000) 7.297 13.765 ( 7.297 0.000 0.000) 7.297======================= Grid point 6 (7/220) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.331 ( 12.280 0.000 0.000) 12.280 3.331 ( 12.280 0.000 0.000) 12.280 5.159 ( 17.079 0.000 0.000) 17.079 10.580 ( -91.333 0.000 0.000) 91.333 13.907 ( 6.610 0.000 0.000) 6.610 13.907 ( 6.610 0.000 0.000) 6.610======================= Grid point 7 (8/220) =======================q-point: ( 0.39 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 495Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.529 ( 7.452 0.000 0.000) 7.452 3.529 ( 7.452 0.000 0.000) 7.452 5.435 ( 10.476 0.000 0.000) 10.476 8.775 ( -84.480 0.000 0.000) 84.480 14.026 ( 5.028 0.000 0.000) 5.028 14.026 ( 5.028 0.000 0.000) 5.028======================= Grid point 8 (9/220) =======================q-point: ( 0.44 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.638 ( 3.452 0.000 0.000) 3.452 3.638 ( 3.452 0.000 0.000) 3.452 5.592 ( 5.213 0.000 0.000) 5.213 7.317 ( -55.296 0.000 0.000) 55.296 14.105 ( 2.718 0.000 0.000) 2.718 14.105 ( 2.718 0.000 0.000) 2.718======================= Grid point 9 (10/220) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.672 ( 0.000 0.000 0.000) 0.000 3.672 ( 0.000 0.000 0.000) 0.000 5.646 ( 0.000 0.000 0.000) 0.000 6.725 ( 0.000 0.000 0.000) 0.000 14.133 ( 0.000 0.000 0.000) 0.000 14.133 ( 0.000 0.000 0.000) 0.000======================= Grid point 20 (11/220) =======================q-point: ( 0.06 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.663 ( 16.445 16.445 0.000) 23.257 1.036 ( 24.523 24.523 0.000) 34.681 1.869 ( 43.467 43.467 0.000) 61.472 13.198 ( -4.172 -4.172 0.000) 5.900 13.329 ( 1.980 1.980 0.000) 2.800 16.750 ( -13.154 -13.154 0.000) 18.602======================= Grid point 21 (12/220) =======================q-point: ( 0.11 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.255 ( 34.607 -8.552 0.000) 35.648 1.593 ( 28.768 13.599 0.000) 31.820 2.758 ( 43.121 31.379 0.000) 53.330 13.187 ( 1.981 -13.649 0.000) 13.792 13.388 ( 3.818 1.068 0.000) 3.964 16.265 ( -33.963 -2.528 0.000) 34.057======================= Grid point 22 (13/220) =======================q-point: ( 0.17 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.941 ( 32.305 -9.640 0.000) 33.713 2.158 ( 26.669 7.738 0.000) 27.769 3.579 ( 37.663 20.689 0.000) 42.972 13.241 ( 2.434 -18.665 0.000) 18.823 13.482 ( 5.354 -0.215 0.000) 5.358 15.412 ( -49.342 7.299 0.000) 49.879======================= Grid point 23 (14/220) =======================q-point: ( 0.22 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.539 ( 26.685 -5.676 0.000) 27.282 2.656 ( 22.330 4.461 0.000) 22.771 4.267 ( 30.326 12.209 0.000) 32.691 13.189 ( -13.934 -24.224 0.000) 27.946 13.601 ( 6.398 -1.594 0.000) 6.594 14.374 ( -46.845 20.620 0.000) 51.183======================= Grid point 24 (15/220) =======================q-point: ( 0.28 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.013 ( 20.165 -1.174 0.000) 20.199 3.055 ( 17.140 2.633 0.000) 17.341 4.804 ( 22.835 6.480 0.000) 23.736 12.325 ( -67.753 -3.389 0.000) 67.838 13.736 ( 6.748 -2.822 0.000) 7.314 13.892 ( -3.986 10.395 0.000) 11.133======================= Grid point 25 (16/220) =======================q-point: ( 0.33 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.348 ( 11.950 1.680 0.000) 12.067 3.354 ( 13.627 2.319 0.000) 13.823 5.195 ( 16.102 3.412 0.000) 16.460 10.782 ( -80.635 19.321 0.000) 82.918 13.868 ( 6.236 -3.746 0.000) 7.275 13.924 ( 4.113 1.426 0.000) 4.353======================= Grid point 26 (17/220) =======================q-point: ( 0.39 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.542 ( 7.313 1.239 0.000) 7.417 3.567 ( 7.602 4.136 0.000) 8.655 5.461 ( 10.355 2.377 0.000) 10.624 9.193 ( -73.661 38.988 0.000) 83.343 13.981 ( 4.817 -4.331 0.000) 6.478 14.011 ( 4.047 -1.517 0.000) 4.322======================= Grid point 27 (18/220) =======================q-point: ( 0.44 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.649 ( 3.406 1.069 0.000) 3.570 3.669 ( 2.721 4.376 0.000) 5.153 5.619 ( 5.324 2.381 0.000) 5.832 7.943 ( -46.373 57.007 0.000) 73.487 14.058 ( 2.629 -4.631 0.000) 5.326 14.076 ( 2.302 -2.815 0.000) 3.636======================= Grid point 28 (19/220) =======================q-point: (-0.50 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.683 ( 0.000 1.029 0.000) 1.029 3.693 ( 0.000 4.190 0.000) 4.190 5.674 ( 0.000 2.414 0.000) 2.414 7.452 ( 0.000 65.309 0.000) 65.309 14.085 ( 0.000 -4.720 0.000) 4.720 14.100 ( 0.000 -3.217 0.000) 3.217======================= Grid point 40 (20/220) =======================q-point: ( 0.11 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 910Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.338 ( 17.119 17.119 0.000) 24.209 1.947 ( 20.273 20.273 0.000) 28.671 3.426 ( 32.864 32.864 0.000) 46.477 12.978 ( -6.110 -6.110 0.000) 8.641 13.421 ( 2.204 2.204 0.000) 3.117 16.028 ( -21.387 -21.387 0.000) 30.246======================= Grid point 41 (21/220) =======================q-point: ( 0.17 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.840 ( 29.595 2.145 0.000) 29.672 2.373 ( 21.238 13.036 0.000) 24.920 4.049 ( 28.410 23.974 0.000) 37.174 12.912 ( -1.851 -11.857 0.000) 12.001 13.478 ( 3.390 -0.092 0.000) 3.392 15.431 ( -36.272 -6.960 0.000) 36.934======================= Grid point 42 (22/220) =======================q-point: ( 0.22 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1640Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.450 ( 29.554 -1.472 0.000) 29.591 2.784 ( 19.046 8.051 0.000) 20.677 4.566 ( 22.815 16.117 0.000) 27.934 12.818 ( -10.691 -11.592 0.000) 15.769 13.558 ( 4.465 -2.611 0.000) 5.173 14.651 ( -37.508 6.095 0.000) 38.000======================= Grid point 43 (23/220) =======================q-point: ( 0.28 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.002 ( 24.491 0.654 0.000) 24.500 3.133 ( 15.297 4.983 0.000) 16.088 4.974 ( 17.688 9.755 0.000) 20.199 12.325 ( -39.874 4.447 0.000) 40.121 13.656 ( 5.140 -4.927 0.000) 7.120 14.088 ( -15.725 7.370 0.000) 17.366======================= Grid point 44 (24/220) =======================q-point: ( 0.33 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1640Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.399 ( 11.029 3.301 0.000) 11.513 3.427 ( 17.424 4.854 0.000) 18.088 5.287 ( 13.413 5.339 0.000) 14.436 11.313 ( -55.953 31.736 0.000) 64.326 13.760 ( 5.098 -6.752 0.000) 8.460 13.948 ( -1.213 0.567 0.000) 1.338======================= Grid point 45 (25/220) =======================q-point: ( 0.39 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.579 ( 6.924 2.509 0.000) 7.364 3.704 ( 10.093 9.121 0.000) 13.604 5.519 ( 9.528 2.947 0.000) 9.974 10.207 ( -50.769 57.454 0.000) 76.672 13.855 ( 4.141 -7.982 0.000) 8.992 13.962 ( 1.576 -3.423 0.000) 3.768======================= Grid point 46 (26/220) =======================q-point: ( 0.44 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1640Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.682 ( 3.280 2.206 0.000) 3.953 3.843 ( 4.052 12.456 0.000) 13.099 5.669 ( 5.215 2.005 0.000) 5.587 9.364 ( -30.413 77.758 0.000) 83.494 13.922 ( 2.330 -8.658 0.000) 8.966 13.992 ( 1.165 -5.546 0.000) 5.668======================= Grid point 47 (27/220) =======================q-point: (-0.50 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.714 ( 0.000 2.134 0.000) 2.134 3.882 ( 0.000 13.849 0.000) 13.849 5.723 ( 0.000 1.753 0.000) 1.753 9.047 ( 0.000 85.851 0.000) 85.851 13.946 ( 0.000 -8.869 0.000) 8.869 14.004 ( 0.000 -6.257 0.000) 6.257======================= Grid point 60 (28/220) =======================q-point: ( 0.17 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.057 ( 18.461 18.461 0.000) 26.108 2.664 ( 15.227 15.227 0.000) 21.535 4.506 ( 20.842 20.842 0.000) 29.475 12.769 ( -3.410 -3.410 0.000) 4.823 13.481 ( 0.536 0.536 0.000) 0.758 15.134 ( -21.461 -21.461 0.000) 30.350======================= Grid point 61 (29/220) =======================q-point: ( 0.22 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.524 ( 26.172 9.171 0.000) 27.733 2.971 ( 14.858 10.237 0.000) 18.044 4.883 ( 16.444 14.718 0.000) 22.069 12.710 ( -4.428 -0.164 0.000) 4.431 13.502 ( 1.557 -2.709 0.000) 3.124 14.627 ( -26.593 -7.727 0.000) 27.693======================= Grid point 62 (30/220) =======================q-point: ( 0.28 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.061 ( 25.949 5.513 0.000) 26.528 3.253 ( 12.755 6.780 0.000) 14.445 5.175 ( 12.575 9.663 0.000) 15.859 12.501 ( -17.974 12.029 0.000) 21.628 13.545 ( 2.600 -5.845 0.000) 6.397 14.158 ( -17.707 -0.643 0.000) 17.718======================= Grid point 63 (31/220) =======================q-point: ( 0.33 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.480 ( 9.706 4.744 0.000) 10.804 3.543 ( 21.298 6.374 0.000) 22.231 5.397 ( 9.563 5.235 0.000) 10.902 11.991 ( -30.424 33.533 0.000) 45.278 13.604 ( 3.175 -8.488 0.000) 9.062 13.933 ( -5.716 -2.308 0.000) 6.164======================= Grid point 64 (32/220) =======================q-point: ( 0.39 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.643 ( 6.359 3.748 0.000) 7.382 3.907 ( 14.512 10.029 0.000) 17.640 5.564 ( 6.937 1.165 0.000) 7.034 11.371 ( -28.798 54.911 0.000) 62.005 13.667 ( 2.907 -10.417 0.000) 10.815 13.871 ( -1.398 -5.572 0.000) 5.745======================= Grid point 65 (33/220) =======================q-point: ( 0.44 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.738 ( 3.101 3.366 0.000) 4.577 4.126 ( 7.146 14.133 0.000) 15.837 5.674 ( 3.861 -2.068 0.000) 4.380 10.896 ( -16.979 70.464 0.000) 72.481 13.715 ( 1.741 -11.566 0.000) 11.696 13.855 ( -0.419 -7.937 0.000) 7.948======================= Grid point 66 (34/220) =======================q-point: (-0.50 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.769 ( 0.000 3.277 0.000) 3.277 4.198 ( 0.000 15.941 0.000) 15.941 5.714 ( 0.000 -3.350 0.000) 3.350 10.720 ( 0.000 76.245 0.000) 76.245 13.733 ( 0.000 -11.944 0.000) 11.944 13.851 ( 0.000 -8.814 0.000) 8.814======================= Grid point 80 (35/220) =======================q-point: ( 0.22 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 910Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.809 ( 18.264 18.264 0.000) 25.830 3.187 ( 10.873 10.873 0.000) 15.377 5.150 ( 11.615 11.615 0.000) 16.426 12.753 ( 2.788 2.788 0.000) 3.943 13.454 ( -1.920 -1.920 0.000) 2.715 14.383 ( -15.134 -15.134 0.000) 21.402======================= Grid point 81 (36/220) =======================q-point: ( 0.28 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.225 ( 22.032 10.546 0.000) 24.426 3.401 ( 10.096 7.784 0.000) 12.748 5.351 ( 8.316 7.590 0.000) 11.259 12.761 ( -3.246 12.360 0.000) 12.779 13.428 ( -0.646 -5.510 0.000) 5.548 14.075 ( -13.951 -6.983 0.000) 15.601======================= Grid point 82 (37/220) =======================q-point: ( 0.33 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1640Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.588 ( 8.234 5.802 0.000) 10.073 3.670 ( 21.414 5.856 0.000) 22.200 5.486 ( 5.021 3.288 0.000) 6.001 12.604 ( -11.696 25.862 0.000) 28.383 13.427 ( 0.516 -8.778 0.000) 8.793 13.854 ( -7.834 -5.340 0.000) 9.481======================= Grid point 83 (38/220) =======================q-point: ( 0.39 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.729 ( 5.709 4.770 0.000) 7.440 4.070 ( 17.674 5.247 0.000) 18.436 5.555 ( 1.844 -2.256 0.000) 2.914 12.339 ( -13.156 39.477 0.000) 41.611 13.444 ( 1.056 -11.362 0.000) 11.411 13.739 ( -4.123 -7.376 0.000) 8.450======================= Grid point 84 (39/220) =======================q-point: ( 0.44 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1640Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.817 ( 2.893 4.357 0.000) 5.230 4.362 ( 10.619 8.080 0.000) 13.343 5.568 ( -0.208 -8.674 0.000) 8.677 12.117 ( -8.041 49.016 0.000) 49.671 13.464 ( 0.800 -13.010 0.000) 13.034 13.676 ( -2.151 -9.596 0.000) 9.834======================= Grid point 85 (40/220) =======================q-point: (-0.50 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.846 ( 0.000 4.259 0.000) 4.259 4.474 ( 0.000 10.319 0.000) 10.319 5.563 ( 0.000 -12.098 0.000) 12.098 12.033 ( 0.000 52.436 0.000) 52.436 13.473 ( 0.000 -13.574 0.000) 13.574 13.654 ( 0.000 -10.500 0.000) 10.500======================= Grid point 100 (41/220) =======================q-point: ( 0.28 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.474 ( 13.812 13.812 0.000) 19.533 3.561 ( 7.823 7.823 0.000) 11.064 5.473 ( 4.312 4.312 0.000) 6.098 12.956 ( 6.275 6.275 0.000) 8.875 13.328 ( -4.263 -4.263 0.000) 6.029 13.904 ( -9.211 -9.211 0.000) 13.027======================= Grid point 101 (42/220) =======================q-point: ( 0.33 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.711 ( 6.867 6.219 0.000) 9.265 3.774 ( 15.623 4.447 0.000) 16.243 5.518 ( -0.102 -0.471 0.000) 0.482 13.005 ( -1.171 13.578 0.000) 13.628 13.258 ( -2.686 -7.818 0.000) 8.266 13.725 ( -8.131 -7.158 0.000) 10.833======================= Grid point 102 (43/220) =======================q-point: ( 0.39 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.832 ( 5.059 5.301 0.000) 7.328 4.099 ( 16.325 -2.465 0.000) 16.510 5.465 ( -5.120 -6.896 0.000) 8.589 12.938 ( -4.505 19.868 0.000) 20.373 13.218 ( -1.334 -10.830 0.000) 10.912 13.579 ( -6.337 -8.256 0.000) 10.408======================= Grid point 103 (44/220) =======================q-point: ( 0.44 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.911 ( 2.670 4.895 0.000) 5.576 4.413 ( 13.827 -3.730 0.000) 14.322 5.324 ( -7.976 -15.282 0.000) 17.238 12.854 ( -3.290 24.154 0.000) 24.377 13.201 ( -0.476 -12.853 0.000) 12.862 13.474 ( -3.809 -10.163 0.000) 10.854======================= Grid point 104 (45/220) =======================q-point: (-0.50 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.938 ( 0.000 4.789 0.000) 4.789 4.579 ( 0.000 -0.529 0.000) 0.529 5.217 ( -0.000 -22.029 0.000) 22.029 12.819 ( 0.000 25.656 0.000) 25.656 13.196 ( 0.000 -13.566 0.000) 13.566 13.434 ( 0.000 -11.001 0.000) 11.001======================= Grid point 120 (46/220) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 910Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.833 ( 5.794 5.794 0.000) 8.194 3.861 ( 4.739 4.739 0.000) 6.703 5.454 ( -6.142 -6.142 0.000) 8.686 13.117 ( -6.057 -6.057 0.000) 8.565 13.164 ( 2.963 2.963 0.000) 4.191 13.572 ( -7.876 -7.876 0.000) 11.138======================= Grid point 121 (47/220) =======================q-point: ( 0.39 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.939 ( 4.482 5.092 0.000) 6.783 3.987 ( 8.251 -7.643 0.000) 11.247 5.263 ( -12.671 -13.358 0.000) 18.412 13.015 ( -3.987 -9.070 0.000) 9.908 13.166 ( -1.750 3.828 0.000) 4.209 13.412 ( -7.778 -8.198 0.000) 11.301======================= Grid point 122 (48/220) =======================q-point: ( 0.44 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1640Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.010 ( 2.443 4.727 0.000) 5.321 4.206 ( 13.223 -16.102 0.000) 20.835 4.957 ( -16.888 -21.097 0.000) 27.024 12.955 ( -1.942 -11.169 0.000) 11.336 13.126 ( -1.698 4.057 0.000) 4.398 13.275 ( -5.267 -9.292 0.000) 10.682======================= Grid point 123 (49/220) =======================q-point: (-0.50 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.035 ( 0.000 4.619 0.000) 4.619 4.435 ( 0.000 -13.871 0.000) 13.871 4.688 ( -0.000 -29.667 0.000) 29.667 12.936 ( 0.000 -11.922 0.000) 11.922 13.108 ( 0.000 4.419 0.000) 4.419 13.218 ( -0.000 -10.144 0.000) 10.144======================= Grid point 140 (50/220) =======================q-point: ( 0.39 0.39 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.841 ( -5.437 -5.437 0.000) 7.689 4.032 ( 4.034 4.034 0.000) 5.705 4.921 ( -20.337 -20.337 0.000) 28.761 12.857 ( -6.450 -6.450 0.000) 9.122 13.156 ( -3.165 -3.165 0.000) 4.476 13.248 ( -7.935 -7.935 0.000) 11.222======================= Grid point 141 (51/220) =======================q-point: ( 0.44 0.39 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.823 ( 4.785 -19.623 0.000) 20.198 4.097 ( 2.233 3.754 0.000) 4.368 4.471 ( -23.028 -26.721 0.000) 35.274 12.758 ( -3.332 -8.207 0.000) 8.857 13.082 ( -3.777 -6.057 0.000) 7.138 13.112 ( -4.579 -7.105 0.000) 8.452======================= Grid point 142 (52/220) =======================q-point: (-0.50 0.39 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.037 ( 0.000 -24.383 0.000) 24.383 4.062 ( -0.000 -30.822 0.000) 30.822 4.119 ( 0.000 3.659 0.000) 3.659 12.724 ( 0.000 -8.844 0.000) 8.844 13.034 ( 0.000 -7.873 0.000) 7.873 13.071 ( -0.000 -6.162 0.000) 6.162======================= Grid point 160 (53/220) =======================q-point: ( 0.44 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 910Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.510 ( -9.042 -9.042 0.000) 12.787 3.922 ( -25.661 -25.661 0.000) 36.290 4.156 ( 2.080 2.080 0.000) 2.941 12.630 ( -4.337 -4.337 0.000) 6.134 12.972 ( -5.148 -5.148 0.000) 7.281 12.973 ( -4.701 -4.701 0.000) 6.648======================= Grid point 161 (54/220) =======================q-point: (-0.50 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.517 ( 0.001 -21.023 0.000) 21.023 3.538 ( -0.001 -21.855 0.000) 21.855 4.178 ( 0.000 2.023 0.000) 2.023 12.586 ( 0.000 -4.704 0.000) 4.704 12.909 ( -0.000 -4.329 0.000) 4.329 12.932 ( 0.000 -6.128 0.000) 6.128======================= Grid point 189 (55/220) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.291 ( 0.000 0.000 0.000) 0.000 3.291 ( 0.000 0.000 0.000) 0.000 4.199 ( 0.000 0.000 0.000) 0.000 12.538 ( 0.000 0.000 0.000) 0.000 12.864 ( 0.000 0.000 0.000) 0.000 12.864 ( 0.000 0.000 0.000) 0.000======================= Grid point 381 (56/220) =======================q-point: ( 0.06 0.06 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 570Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.991 ( 16.048 16.048 16.048) 27.796 0.991 ( 16.048 16.048 16.048) 27.796 2.308 ( 34.124 34.124 34.124) 59.105 13.225 ( -1.789 -1.789 -1.789) 3.098 13.225 ( -1.789 -1.789 -1.789) 3.098 16.666 ( -11.393 -11.393 -11.393) 19.732======================= Grid point 382 (57/220) =======================q-point: ( 0.11 0.06 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.349 ( 26.559 5.598 5.598) 27.714 1.582 ( 30.189 6.427 6.427) 31.527 3.047 ( 37.049 24.315 24.315) 50.548 13.151 ( -1.406 -5.268 -5.268) 7.582 13.303 ( 5.000 -3.560 -3.560) 7.095 16.237 ( -30.705 -5.185 -5.185) 31.569======================= Grid point 383 (58/220) =======================q-point: ( 0.17 0.06 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.938 ( 29.826 -1.466 -1.466) 29.898 2.174 ( 27.845 4.621 4.621) 28.602 3.762 ( 33.149 16.174 16.174) 40.274 13.137 ( -1.103 -10.113 -10.113) 14.345 13.423 ( 6.772 -2.923 -2.923) 7.934 15.460 ( -44.945 2.138 2.138) 45.047======================= Grid point 384 (59/220) =======================q-point: ( 0.22 0.06 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.510 ( 26.185 -2.414 -2.414) 26.407 2.694 ( 23.482 4.075 4.075) 24.179 4.373 ( 27.193 9.708 9.708) 30.463 13.020 ( -14.816 -12.988 -12.988) 23.599 13.572 ( 7.764 -2.231 -2.231) 8.380 14.517 ( -43.640 10.054 10.054) 45.897======================= Grid point 385 (60/220) =======================q-point: ( 0.28 0.06 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.980 ( 20.167 -1.212 -1.212) 20.240 3.117 ( 18.319 4.282 4.282) 19.294 4.859 ( 21.035 5.282 5.282) 22.322 12.306 ( -56.204 -0.649 -0.649) 56.211 13.731 ( 7.846 -1.602 -1.602) 8.167 13.952 ( -11.319 5.717 5.717) 13.910======================= Grid point 386 (61/220) =======================q-point: ( 0.33 0.06 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.321 ( 13.499 0.226 0.226) 13.502 3.434 ( 13.085 4.926 4.926) 14.824 5.226 ( 15.418 2.962 2.962) 15.977 10.967 ( -71.410 17.822 17.822) 75.728 13.882 ( 6.980 -1.114 -1.114) 7.155 13.884 ( 1.145 -1.546 -1.546) 2.468======================= Grid point 387 (62/220) =======================q-point: ( 0.39 0.06 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.528 ( 7.227 1.128 1.128) 7.401 3.648 ( 8.240 5.705 5.705) 11.532 5.486 ( 10.353 2.306 2.306) 10.854 9.561 ( -64.798 34.621 34.621) 81.216 13.931 ( 2.736 -4.594 -4.594) 7.049 14.007 ( 5.234 -0.788 -0.788) 5.351======================= Grid point 388 (63/220) =======================q-point: ( 0.44 0.06 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.622 ( 2.421 1.568 1.568) 3.283 3.771 ( 3.934 6.325 6.325) 9.772 5.646 ( 5.451 2.432 2.432) 6.446 8.473 ( -39.864 49.037 49.037) 79.990 13.979 ( 1.771 -5.943 -5.943) 8.590 14.089 ( 2.804 -0.611 -0.611) 2.935======================= Grid point 389 (64/220) =======================q-point: (-0.50 0.06 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.643 ( 0.000 1.775 1.775) 2.511 3.810 ( 0.000 6.560 6.560) 9.277 5.702 ( 0.000 2.520 2.520) 3.563 8.054 ( 0.000 55.222 55.222) 78.096 13.997 ( 0.000 -6.344 -6.344) 8.972 14.118 ( 0.000 -0.556 -0.556) 0.787======================= Grid point 401 (65/220) =======================q-point: ( 0.11 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.517 ( 14.792 14.792 16.495) 26.640 1.907 ( 21.533 21.533 -2.183) 30.530 3.599 ( 28.350 28.350 15.507) 42.987 13.013 ( -5.910 -5.910 3.419) 9.030 13.312 ( 2.917 2.917 -9.306) 10.179 15.976 ( -21.256 -21.256 -6.304) 30.715======================= Grid point 402 (66/220) =======================q-point: ( 0.17 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.944 ( 25.651 4.681 9.703) 27.821 2.368 ( 23.152 13.316 0.294) 26.709 4.148 ( 25.501 20.501 9.208) 33.991 12.925 ( -3.734 -8.674 1.180) 9.517 13.397 ( 5.334 -0.068 -6.850) 8.682 15.398 ( -34.701 -9.548 -4.052) 36.218======================= Grid point 403 (67/220) =======================q-point: ( 0.22 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.487 ( 26.851 1.412 3.666) 27.137 2.819 ( 21.146 8.040 3.535) 22.897 4.619 ( 21.061 13.692 5.014) 25.616 12.799 ( -11.166 -7.202 -1.399) 13.361 13.522 ( 6.839 -2.632 -3.136) 7.971 14.649 ( -36.585 1.482 -0.904) 36.626======================= Grid point 404 (68/220) =======================q-point: ( 0.28 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.990 ( 22.186 2.477 0.332) 22.326 3.214 ( 17.959 5.353 6.543) 19.849 5.001 ( 16.900 8.304 2.645) 19.015 12.352 ( -34.866 5.992 3.032) 35.507 13.663 ( 6.802 -4.753 0.311) 8.304 14.068 ( -18.173 4.300 -1.982) 18.780======================= Grid point 405 (69/220) =======================q-point: ( 0.33 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.364 ( 14.671 3.970 0.229) 15.201 3.544 ( 14.533 5.820 7.688) 17.441 5.306 ( 13.371 4.673 1.846) 14.283 11.459 ( -49.868 29.372 13.965) 59.536 13.770 ( 2.851 -7.145 0.638) 7.719 13.905 ( 0.265 0.525 -4.055) 4.098======================= Grid point 406 (70/220) =======================q-point: ( 0.39 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.590 ( 8.100 4.451 2.199) 9.501 3.791 ( 9.754 8.533 7.254) 14.851 5.542 ( 9.840 2.801 2.097) 10.444 10.471 ( -45.265 51.967 25.021) 73.318 13.802 ( 1.288 -8.067 -4.866) 9.508 13.973 ( 4.279 -2.630 0.662) 5.067======================= Grid point 407 (71/220) =======================q-point: ( 0.44 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.704 ( 3.399 5.250 3.338) 7.089 3.935 ( 4.586 10.629 7.587) 13.841 5.698 ( 5.457 2.123 2.617) 6.413 9.722 ( -26.899 69.469 33.701) 81.763 13.826 ( 0.989 -9.049 -6.899) 11.422 14.045 ( 2.530 -3.800 2.597) 5.252======================= Grid point 408 (72/220) =======================q-point: (-0.50 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.736 ( 0.000 5.799 3.623) 6.837 3.981 ( 0.000 11.320 7.967) 13.842 5.754 ( 0.000 1.960 2.834) 3.445 9.442 ( 0.000 76.320 37.106) 84.862 13.837 ( 0.000 -9.427 -7.403) 11.987 14.071 ( 0.000 -4.118 3.126) 5.170======================= Grid point 421 (73/220) =======================q-point: ( 0.17 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.170 ( 17.372 17.372 10.830) 26.849 2.674 ( 16.362 16.362 1.234) 23.172 4.550 ( 18.739 18.739 4.144) 26.823 12.810 ( -3.327 -3.327 4.025) 6.192 13.415 ( 1.819 1.819 -6.132) 6.649 15.072 ( -21.991 -21.991 -6.336) 31.739======================= Grid point 422 (74/220) =======================q-point: ( 0.22 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.602 ( 24.062 10.310 7.565) 27.249 3.010 ( 16.524 10.608 3.795) 19.999 4.896 ( 15.444 13.199 1.239) 20.354 12.743 ( -4.877 0.989 3.239) 5.938 13.471 ( 3.678 -2.222 -2.920) 5.195 14.563 ( -26.511 -9.564 -6.324) 28.884======================= Grid point 423 (75/220) =======================q-point: ( 0.28 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.090 ( 22.905 7.488 3.404) 24.337 3.335 ( 15.777 6.591 7.417) 18.638 5.176 ( 12.452 8.624 0.170) 15.148 12.544 ( -16.243 12.156 4.238) 20.726 13.552 ( 3.825 -6.012 0.602) 7.152 14.093 ( -17.707 -2.002 -6.295) 18.899======================= Grid point 424 (76/220) =======================q-point: ( 0.33 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.473 ( 14.315 6.623 1.758) 15.871 3.665 ( 16.994 6.037 9.279) 20.282 5.403 ( 10.060 4.592 0.537) 11.072 12.087 ( -27.260 31.151 9.245) 42.414 13.603 ( 1.048 -9.132 -0.440) 9.202 13.892 ( -2.975 -2.009 -3.713) 5.164======================= Grid point 425 (77/220) =======================q-point: ( 0.39 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.690 ( 7.884 5.270 4.673) 10.572 3.982 ( 13.383 9.554 6.981) 17.864 5.583 ( 7.648 0.899 1.718) 7.890 11.531 ( -25.853 50.229 15.201) 58.501 13.612 ( 0.257 -10.540 -5.010) 11.673 13.898 ( 1.936 -4.868 2.117) 5.650======================= Grid point 426 (78/220) =======================q-point: ( 0.44 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.806 ( 3.698 4.867 6.425) 8.868 4.187 ( 6.839 13.095 5.858) 15.893 5.706 ( 4.339 -1.967 2.868) 5.561 11.105 ( -15.186 64.065 19.812) 68.757 13.618 ( 0.278 -11.455 -7.075) 13.467 13.936 ( 1.507 -6.887 5.310) 8.826======================= Grid point 427 (79/220) =======================q-point: (-0.50 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.843 ( 0.000 4.830 6.966) 8.476 4.256 ( 0.000 14.569 5.594) 15.606 5.751 ( 0.000 -3.080 3.323) 4.531 10.947 ( 0.000 69.186 21.562) 72.468 13.621 ( 0.000 -11.828 -7.573) 14.045 13.952 ( 0.000 -7.568 6.262) 9.823======================= Grid point 441 (80/220) =======================q-point: ( 0.22 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.894 ( 17.848 17.848 8.166) 26.529 3.238 ( 11.753 11.753 4.950) 17.342 5.141 ( 10.992 10.992 -0.836) 15.568 12.793 ( 2.649 2.649 3.929) 5.429 13.439 ( -0.899 -0.899 -1.498) 1.964 14.298 ( -15.450 -15.450 -8.183) 23.332======================= Grid point 442 (81/220) =======================q-point: ( 0.28 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.287 ( 19.923 11.730 6.108) 23.913 3.480 ( 12.370 7.693 7.504) 16.386 5.338 ( 8.430 7.119 -1.337) 11.114 12.799 ( -3.020 11.940 3.742) 12.872 13.429 ( -0.379 -5.915 0.075) 5.928 13.998 ( -12.769 -6.869 -7.422) 16.289======================= Grid point 443 (82/220) =======================q-point: ( 0.33 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.621 ( 11.731 7.762 4.168) 14.671 3.780 ( 18.000 5.136 9.597) 21.035 5.481 ( 5.695 2.833 -0.567) 6.386 12.657 ( -10.562 24.073 5.132) 26.785 13.411 ( -1.373 -9.643 -1.934) 9.931 13.823 ( -4.597 -4.698 -2.739) 7.121======================= Grid point 444 (83/220) =======================q-point: ( 0.39 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.802 ( 6.872 5.751 6.738) 11.211 4.140 ( 16.385 5.289 6.894) 18.546 5.567 ( 2.842 -2.670 1.078) 4.046 12.417 ( -11.915 36.152 7.474) 38.792 13.386 ( -0.982 -11.581 -5.267) 12.760 13.777 ( -0.841 -7.030 3.130) 7.741======================= Grid point 445 (84/220) =======================q-point: ( 0.44 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.906 ( 3.439 5.094 8.228) 10.270 4.411 ( 9.771 7.816 4.883) 13.431 5.600 ( 0.659 -8.781 2.944) 9.285 12.216 ( -7.247 44.577 9.474) 46.146 13.371 ( -0.469 -12.706 -6.901) 14.467 13.769 ( -0.122 -9.512 6.737) 11.657======================= Grid point 446 (85/220) =======================q-point: (-0.50 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.940 ( 0.000 4.945 8.726) 10.030 4.513 ( 0.000 9.677 4.006) 10.474 5.604 ( 0.000 -11.881 3.852) 12.489 12.141 ( 0.000 47.595 10.259) 48.688 13.366 ( 0.000 -13.127 -7.320) 15.030 13.769 ( 0.000 -10.473 7.903) 13.120======================= Grid point 461 (86/220) =======================q-point: ( 0.28 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.548 ( 13.642 13.642 7.173) 20.584 3.643 ( 8.561 8.561 8.000) 14.512 5.456 ( 4.374 4.374 -1.752) 6.429 12.986 ( 5.881 5.881 2.865) 8.797 13.317 ( -5.129 -5.129 -1.256) 7.361 13.844 ( -7.631 -7.631 -5.614) 12.165======================= Grid point 462 (87/220) =======================q-point: ( 0.33 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.781 ( 8.276 7.933 6.667) 13.262 3.867 ( 14.372 3.572 9.141) 17.403 5.506 ( 0.426 -0.619 -1.174) 1.394 13.030 ( -1.234 12.530 2.394) 12.816 13.223 ( -4.159 -8.773 -3.627) 10.364 13.710 ( -5.447 -6.256 -1.300) 8.397======================= Grid point 463 (88/220) =======================q-point: ( 0.39 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.921 ( 5.766 5.896 8.070) 11.538 4.173 ( 15.290 -2.168 7.490) 17.164 5.468 ( -4.176 -7.299 0.277) 8.414 12.963 ( -4.445 17.829 2.317) 18.520 13.154 ( -2.609 -11.003 -5.596) 12.617 13.619 ( -3.739 -8.460 3.283) 9.814======================= Grid point 464 (89/220) =======================q-point: ( 0.44 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.011 ( 3.092 5.231 9.092) 10.936 4.463 ( 12.522 -3.345 5.195) 13.963 5.350 ( -6.726 -15.769 2.457) 17.318 12.881 ( -3.143 21.336 2.546) 21.716 13.114 ( -1.372 -12.412 -6.619) 14.133 13.559 ( -2.138 -11.148 6.387) 13.025======================= Grid point 465 (90/220) =======================q-point: (-0.50 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.043 ( 0.000 5.079 9.486) 10.760 4.611 ( 0.000 -0.654 3.471) 3.532 5.261 ( -0.000 -22.068 4.125) 22.450 12.848 ( 0.000 22.609 2.749) 22.775 13.100 ( 0.000 -12.958 -6.974) 14.715 13.536 ( 0.000 -12.271 7.462) 14.361======================= Grid point 481 (91/220) =======================q-point: ( 0.33 0.33 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.927 ( 4.438 4.438 6.403) 8.966 3.944 ( 6.406 6.406 10.518) 13.882 5.443 ( -5.917 -5.917 -1.086) 8.438 13.063 ( -6.908 -6.908 -5.153) 11.045 13.173 ( 2.341 2.341 0.848) 3.417 13.578 ( -6.718 -6.718 0.476) 9.513======================= Grid point 482 (92/220) =======================q-point: ( 0.39 0.33 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.010 ( 4.683 -0.818 5.788) 7.490 4.092 ( 7.730 -1.368 11.065) 13.567 5.261 ( -12.027 -13.462 -0.185) 18.052 12.947 ( -4.601 -9.173 -6.141) 11.960 13.163 ( -2.285 2.837 -0.244) 3.651 13.443 ( -6.494 -8.841 2.488) 11.248======================= Grid point 483 (93/220) =======================q-point: ( 0.44 0.33 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.099 ( 3.402 1.533 7.029) 7.958 4.279 ( 11.281 -12.568 8.456) 18.887 4.972 ( -15.769 -21.485 1.615) 26.700 12.877 ( -2.291 -10.646 -6.492) 12.678 13.113 ( -2.130 2.696 -1.221) 3.647 13.329 ( -4.289 -11.244 4.228) 12.755======================= Grid point 484 (94/220) =======================q-point: (-0.50 0.33 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.134 ( 0.000 3.183 8.229) 8.823 4.476 ( 0.000 -12.132 5.240) 13.215 4.727 ( -0.000 -30.159 3.755) 30.392 12.854 ( -0.000 -11.157 -6.512) 12.918 13.090 ( 0.000 2.746 -1.698) 3.229 13.284 ( -0.000 -12.417 4.948) 13.367======================= Grid point 501 (95/220) =======================q-point: ( 0.39 0.39 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.887 ( -6.104 -6.104 4.675) 9.818 4.161 ( 4.211 4.211 12.023) 13.417 4.921 ( -19.875 -19.875 0.307) 28.109 12.788 ( -6.374 -6.374 -6.170) 10.924 13.137 ( -3.857 -3.857 -1.753) 5.729 13.266 ( -8.435 -8.435 1.390) 12.010======================= Grid point 502 (96/220) =======================q-point: ( 0.44 0.39 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.848 ( 3.364 -19.499 2.695) 19.970 4.221 ( 0.792 0.485 10.473) 10.514 4.495 ( -20.319 -23.966 3.726) 31.641 12.691 ( -3.195 -7.539 -5.859) 10.068 13.058 ( -3.125 -6.274 -2.872) 7.575 13.116 ( -5.912 -9.616 0.688) 11.310======================= Grid point 503 (97/220) =======================q-point: (-0.50 0.39 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.000 ( 0.000 -20.657 -1.432) 20.707 4.086 ( -0.000 -31.756 2.524) 31.857 4.304 ( -0.000 0.304 15.666) 15.668 12.659 ( -0.000 -7.910 -5.636) 9.713 13.029 ( 0.000 -6.905 -3.907) 7.934 13.049 ( -0.000 -10.479 1.008) 10.527======================= Grid point 521 (98/220) =======================q-point: ( 0.44 0.44 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.524 ( -9.863 -9.863 1.762) 14.060 3.902 ( -24.418 -24.418 -1.119) 34.551 4.326 ( 1.204 1.204 15.615) 15.708 12.577 ( -3.751 -3.751 -4.851) 7.188 12.930 ( -5.165 -5.165 -4.037) 8.345 12.950 ( -6.377 -6.377 -2.126) 9.266======================= Grid point 522 (99/220) =======================q-point: (-0.50 0.44 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.521 ( 0.002 -21.918 0.823) 21.934 3.528 ( -0.002 -21.424 -0.462) 21.429 4.342 ( -0.000 1.887 15.512) 15.627 12.539 ( -0.000 -3.906 -4.252) 5.774 12.876 ( 0.000 -6.208 -3.045) 6.914 12.881 ( -0.000 -6.366 -4.755) 7.946======================= Grid point 550 (100/220) =======================q-point: (-0.50 -0.50 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 495Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.285 ( 0.000 0.000 -0.066) 0.066 3.285 ( 0.000 0.000 -0.066) 0.066 4.363 ( 0.000 0.000 15.514) 15.514 12.500 ( 0.000 0.000 -3.399) 3.399 12.811 ( 0.000 0.000 -4.947) 4.947 12.811 ( 0.000 0.000 -4.947) 4.947======================= Grid point 762 (101/220) =======================q-point: ( 0.11 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 580Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.940 ( 15.358 15.358 15.358) 26.601 1.940 ( 15.358 15.358 15.358) 26.601 3.976 ( 20.414 20.414 20.414) 35.358 13.113 ( -1.431 -1.431 -1.431) 2.478 13.113 ( -1.431 -1.431 -1.431) 2.478 15.728 ( -18.677 -18.677 -18.677) 32.349======================= Grid point 763 (102/220) =======================q-point: ( 0.17 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.192 ( 17.477 13.477 13.477) 25.860 2.442 ( 25.052 8.643 8.643) 27.875 4.385 ( 19.539 13.416 13.416) 27.234 12.951 ( -7.200 0.774 0.774) 7.282 13.266 ( 8.528 -4.483 -4.483) 10.626 15.230 ( -29.795 -13.142 -13.142) 35.116======================= Grid point 764 (103/220) =======================q-point: ( 0.22 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.604 ( 22.176 8.077 8.077) 24.945 2.931 ( 23.059 7.668 7.668) 25.481 4.756 ( 17.069 8.138 8.138) 20.586 12.789 ( -10.218 0.925 0.925) 10.301 13.451 ( 9.601 -3.465 -3.465) 10.779 14.579 ( -32.700 -6.668 -6.668) 34.033======================= Grid point 765 (104/220) =======================q-point: ( 0.28 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.047 ( 20.831 5.548 5.548) 22.259 3.363 ( 19.447 7.801 7.801) 22.359 5.077 ( 14.800 4.678 4.678) 16.212 12.463 ( -23.626 8.113 8.113) 26.265 13.646 ( 9.510 -2.424 -2.424) 10.109 14.009 ( -21.363 -3.858 -3.858) 22.049======================= Grid point 766 (105/220) =======================q-point: ( 0.33 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.421 ( 15.843 5.309 5.309) 17.532 3.712 ( 14.983 8.619 8.619) 19.315 5.356 ( 12.854 2.913 2.913) 13.498 11.845 ( -35.298 23.203 23.203) 48.194 13.738 ( -6.851 -6.107 -6.107) 11.024 13.827 ( 8.297 -1.488 -1.488) 8.559======================= Grid point 767 (106/220) =======================q-point: ( 0.39 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.680 ( 9.786 6.282 6.282) 13.217 3.965 ( 10.108 9.664 9.664) 16.999 5.591 ( 10.181 2.418 2.418) 10.740 11.140 ( -32.339 38.833 38.833) 63.732 13.669 ( -1.088 -8.123 -8.123) 11.539 13.975 ( 6.122 -0.757 -0.757) 6.215======================= Grid point 768 (107/220) =======================q-point: ( 0.44 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.821 ( 4.420 7.508 7.508) 11.502 4.119 ( 5.075 10.504 10.504) 15.697 5.756 ( 5.819 2.494 2.494) 6.804 10.609 ( -18.926 50.612 50.612) 74.036 13.664 ( 0.188 -9.081 -9.081) 12.844 14.070 ( 3.246 -0.296 -0.296) 3.273======================= Grid point 769 (108/220) =======================q-point: (-0.50 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.865 ( 0.000 8.073 8.073) 11.417 4.170 ( -0.000 10.822 10.822) 15.305 5.816 ( 0.000 2.574 2.574) 3.640 10.413 ( 0.000 55.078 55.078) 77.892 13.667 ( 0.000 -9.358 -9.358) 13.235 14.103 ( 0.000 -0.139 -0.139) 0.197======================= Grid point 782 (109/220) =======================q-point: ( 0.17 0.17 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.470 ( 15.052 15.052 18.172) 27.989 2.729 ( 18.316 18.316 4.709) 26.327 4.664 ( 13.782 13.782 6.912) 20.680 12.928 ( -3.094 -3.094 7.516) 8.697 13.263 ( 4.128 4.128 -8.151) 10.026 14.868 ( -22.154 -22.154 -13.901) 34.275======================= Grid point 783 (110/220) =======================q-point: ( 0.22 0.17 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.819 ( 19.109 13.207 13.514) 26.875 3.125 ( 20.100 11.373 7.695) 24.342 4.934 ( 12.835 9.205 2.566) 16.002 12.839 ( -5.709 3.691 6.228) 9.220 13.396 ( 8.187 -1.598 -4.102) 9.295 14.374 ( -25.479 -13.399 -12.309) 31.308======================= Grid point 784 (111/220) =======================q-point: ( 0.28 0.17 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.214 ( 19.187 10.812 8.961) 23.777 3.523 ( 18.962 8.018 10.654) 23.181 5.183 ( 11.926 5.695 0.605) 13.230 12.671 ( -11.924 11.815 8.201) 18.683 13.562 ( 7.026 -5.716 0.235) 9.061 13.912 ( -17.704 -5.686 -11.305) 21.761======================= Grid point 785 (112/220) =======================q-point: ( 0.33 0.17 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.567 ( 15.306 8.794 7.300) 19.102 3.882 ( 16.280 7.995 11.698) 21.582 5.416 ( 11.033 2.797 0.657) 11.401 12.344 ( -19.561 24.847 15.503) 35.219 13.557 ( -5.835 -10.626 -5.116) 13.157 13.811 ( 5.512 -1.269 -3.409) 6.604======================= Grid point 786 (113/220) =======================q-point: ( 0.39 0.17 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.823 ( 10.023 7.529 8.088) 14.919 4.169 ( 11.876 9.985 11.070) 19.060 5.622 ( 9.134 0.279 1.850) 9.324 11.942 ( -18.723 38.363 24.117) 49.029 13.479 ( -1.899 -10.560 -7.962) 13.361 13.935 ( 5.694 -3.251 1.222) 6.670======================= Grid point 787 (114/220) =======================q-point: ( 0.44 0.17 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.973 ( 4.881 7.121 9.298) 12.688 4.353 ( 6.183 12.010 10.323) 17.001 5.772 ( 5.334 -1.562 3.072) 6.351 11.635 ( -10.888 48.170 30.710) 58.155 13.461 ( -0.258 -11.002 -8.370) 13.827 14.026 ( 3.091 -4.235 3.074) 6.077======================= Grid point 788 (115/220) =======================q-point: (-0.50 0.17 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.022 ( 0.000 7.084 9.794) 12.087 4.416 ( 0.000 12.813 10.068) 16.295 5.827 ( 0.000 -2.246 3.557) 4.207 11.522 ( 0.000 51.778 33.187) 61.501 13.459 ( 0.000 -11.200 -8.398) 13.999 14.057 ( 0.000 -4.561 3.661) 5.849======================= Grid point 802 (116/220) =======================q-point: ( 0.22 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.127 ( 16.806 16.806 14.576) 27.881 3.383 ( 13.982 13.982 9.301) 21.852 5.120 ( 9.140 9.140 -1.096) 12.973 12.908 ( 2.215 2.215 7.258) 7.905 13.397 ( 1.646 1.646 -2.507) 3.421 14.065 ( -16.091 -16.091 -14.456) 26.959======================= Grid point 803 (117/220) =======================q-point: ( 0.28 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.469 ( 16.273 14.027 11.787) 24.505 3.688 ( 16.123 8.342 12.586) 22.089 5.300 ( 8.551 5.640 -2.326) 10.504 12.907 ( -2.508 10.654 6.777) 12.874 13.424 ( -1.129 -7.731 -0.981) 7.874 13.792 ( -8.339 -5.679 -12.215) 15.843======================= Grid point 804 (118/220) =======================q-point: ( 0.33 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2920Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.762 ( 12.543 10.238 9.574) 18.810 4.026 ( 16.815 6.069 14.167) 22.810 5.462 ( 7.344 1.532 -1.380) 7.628 12.800 ( -7.896 19.294 8.673) 22.579 13.330 ( -5.639 -11.468 -6.488) 14.332 13.764 ( 3.122 -3.290 -2.591) 5.224======================= Grid point 805 (119/220) =======================q-point: ( 0.39 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.976 ( 8.584 7.475 9.829) 15.039 4.341 ( 13.847 6.347 12.666) 19.810 5.591 ( 5.292 -3.608 1.010) 6.484 12.619 ( -8.966 27.444 11.822) 31.198 13.251 ( -2.264 -11.703 -7.731) 14.208 13.840 ( 3.563 -6.251 2.591) 7.647======================= Grid point 806 (120/220) =======================q-point: ( 0.44 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2920Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.108 ( 4.418 6.248 10.559) 13.041 4.565 ( 7.874 7.976 10.521) 15.373 5.671 ( 2.665 -8.737 3.607) 9.821 12.470 ( -5.309 33.150 14.674) 36.639 13.224 ( -0.679 -12.256 -7.473) 14.371 13.896 ( 1.925 -8.579 5.185) 10.207======================= Grid point 807 (121/220) =======================q-point: (-0.50 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.152 ( 0.000 5.931 10.875) 12.387 4.646 ( 0.000 9.009 9.526) 13.112 5.698 ( 0.000 -11.060 4.776) 12.047 12.416 ( 0.000 35.231 15.831) 38.625 13.218 ( 0.000 -12.562 -7.295) 14.527 13.916 ( 0.000 -9.438 6.031) 11.200======================= Grid point 822 (122/220) =======================q-point: ( 0.28 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.755 ( 13.211 13.211 12.972) 22.745 3.869 ( 10.299 10.299 13.905) 20.137 5.404 ( 4.434 4.434 -3.370) 7.119 13.068 ( 4.736 4.736 5.131) 8.437 13.259 ( -8.248 -8.248 -5.129) 12.743 13.704 ( -2.620 -2.620 -7.200) 8.097======================= Grid point 823 (123/220) =======================q-point: ( 0.33 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.968 ( 8.454 9.726 11.624) 17.355 4.125 ( 14.128 3.996 15.663) 21.469 5.470 ( 1.872 -0.983 -2.473) 3.254 13.093 ( -3.792 4.999 0.814) 6.327 13.110 ( -4.170 -5.633 -4.571) 8.367 13.683 ( -0.001 -4.594 -1.281) 4.769======================= Grid point 824 (124/220) =======================q-point: ( 0.39 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.118 ( 6.388 6.117 10.637) 13.833 4.406 ( 13.256 0.092 15.260) 20.214 5.473 ( -1.567 -8.093 0.089) 8.244 12.986 ( -4.255 -2.506 -4.980) 7.013 13.055 ( -3.104 3.875 0.911) 5.048 13.686 ( 0.046 -8.844 2.861) 9.296======================= Grid point 825 (125/220) =======================q-point: ( 0.44 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.221 ( 3.637 4.505 10.161) 11.695 4.643 ( 9.544 -0.675 12.997) 16.139 5.415 ( -3.585 -16.429 3.682) 17.214 12.930 ( -1.373 4.997 -0.917) 5.263 12.993 ( -2.754 -2.960 -2.144) 4.576 13.683 ( -0.209 -12.296 5.344) 13.409======================= Grid point 826 (126/220) =======================q-point: (-0.50 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.259 ( 0.000 4.146 10.072) 10.892 4.750 ( 0.000 0.969 11.143) 11.185 5.368 ( -0.000 -21.668 5.941) 22.468 12.921 ( 0.000 14.862 4.097) 15.417 12.960 ( 0.000 -12.699 -6.609) 14.316 13.681 ( 0.000 -13.614 6.188) 14.954======================= Grid point 842 (127/220) =======================q-point: ( 0.33 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.115 ( 3.826 3.826 12.017) 13.179 4.230 ( 7.589 7.589 16.867) 19.992 5.411 ( -5.049 -5.049 -2.008) 7.418 12.921 ( -7.783 -7.783 -8.559) 13.944 13.197 ( 0.694 0.694 1.570) 1.852 13.587 ( -4.793 -4.793 0.243) 6.783======================= Grid point 843 (128/220) =======================q-point: ( 0.39 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.169 ( 2.621 -3.001 9.997) 10.762 4.399 ( 8.412 1.613 17.987) 19.922 5.261 ( -9.766 -12.968 0.367) 16.238 12.796 ( -4.554 -9.273 -8.206) 13.193 13.158 ( -3.689 0.303 -0.202) 3.707 13.491 ( -4.560 -10.114 2.006) 11.275======================= Grid point 844 (129/220) =======================q-point: ( 0.44 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2920Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.232 ( 3.307 -6.171 6.472) 9.534 4.565 ( 8.291 -4.897 18.096) 20.499 5.031 ( -12.312 -20.474 4.597) 24.329 12.734 ( -1.737 -10.461 -7.092) 12.757 13.081 ( -3.286 -0.852 -1.789) 3.837 13.411 ( -3.043 -14.222 3.496) 14.958======================= Grid point 845 (130/220) =======================q-point: (-0.50 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.273 ( 0.000 -4.979 4.805) 6.919 4.712 ( 0.000 -2.729 17.956) 18.163 4.834 ( -0.000 -30.595 6.650) 31.309 12.718 ( -0.000 -10.930 -6.383) 12.657 13.045 ( 0.000 -1.338 -2.590) 2.915 13.379 ( -0.000 -15.802 4.079) 16.320======================= Grid point 862 (131/220) =======================q-point: ( 0.39 0.39 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.036 ( -7.437 -7.437 10.324) 14.738 4.458 ( 2.122 2.122 15.097) 15.393 4.960 ( -15.786 -15.786 4.876) 22.850 12.640 ( -5.978 -5.978 -7.785) 11.492 13.093 ( -5.543 -5.543 -2.410) 8.201 13.290 ( -9.467 -9.467 0.781) 13.411======================= Grid point 863 (132/220) =======================q-point: ( 0.44 0.39 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.947 ( -0.249 -18.923 7.449) 20.338 4.379 ( -11.487 -19.322 4.430) 22.911 4.731 ( -4.293 -4.224 19.625) 20.529 12.556 ( -2.470 -6.893 -6.802) 9.994 12.980 ( -4.733 -7.668 -4.372) 10.016 13.127 ( -6.100 -13.383 0.276) 14.710======================= Grid point 864 (133/220) =======================q-point: (-0.50 0.39 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.000 ( 0.000 -20.630 2.029) 20.729 4.175 ( -0.000 -33.067 6.626) 33.724 4.708 ( -0.000 2.010 23.225) 23.311 12.532 ( -0.000 -7.100 -6.115) 9.370 12.928 ( 0.000 -8.569 -5.581) 10.227 13.063 ( -0.000 -14.962 0.356) 14.966======================= Grid point 882 (134/220) =======================q-point: ( 0.44 0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.609 ( -11.537 -11.537 7.489) 17.953 3.906 ( -23.041 -23.041 2.285) 32.666 4.737 ( 1.624 1.624 23.726) 23.837 12.460 ( -2.599 -2.599 -5.885) 6.939 12.828 ( -6.234 -6.234 -5.511) 10.396 12.895 ( -8.846 -8.846 -2.901) 12.842======================= Grid point 883 (135/220) =======================q-point: (-0.50 0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.555 ( 0.000 -19.997 4.279) 20.450 3.581 ( -0.000 -23.298 6.061) 24.074 4.756 ( -0.000 2.053 24.005) 24.093 12.438 ( -0.000 -2.277 -5.002) 5.496 12.760 ( 0.000 -6.829 -6.510) 9.434 12.800 ( -0.000 -10.253 -3.949) 10.987======================= Grid point 911 (136/220) =======================q-point: (-0.50 -0.50 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.329 ( 0.000 0.000 5.700) 5.700 3.329 ( 0.000 0.000 5.700) 5.700 4.778 ( 0.000 0.000 24.183) 24.183 12.423 ( 0.000 0.000 -3.571) 3.571 12.687 ( 0.000 0.000 -6.663) 6.663 12.687 ( 0.000 0.000 -6.663) 6.663======================= Grid point 1143 (137/220) =======================q-point: ( 0.17 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 570Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.877 ( 15.805 15.805 15.805) 27.375 2.877 ( 15.805 15.805 15.805) 27.375 4.820 ( 8.404 8.404 8.404) 14.557 13.107 ( 1.507 1.507 1.507) 2.610 13.107 ( 1.507 1.507 1.507) 2.610 14.518 ( -20.249 -20.249 -20.249) 35.073======================= Grid point 1144 (138/220) =======================q-point: ( 0.22 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.130 ( 14.609 16.776 16.776) 27.862 3.321 ( 21.902 11.655 11.655) 27.411 5.001 ( 9.487 4.172 4.172) 11.172 12.981 ( -5.591 7.154 7.154) 11.559 13.324 ( 11.262 -2.367 -2.367) 11.749 14.079 ( -22.374 -16.400 -16.400) 32.226======================= Grid point 1145 (139/220) =======================q-point: ( 0.28 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.446 ( 16.024 13.726 13.726) 25.171 3.748 ( 20.061 11.255 11.255) 25.609 5.204 ( 10.594 1.539 1.539) 10.815 12.863 ( -6.863 10.317 10.317) 16.125 13.552 ( 11.114 -2.005 -2.005) 11.470 13.658 ( -18.073 -12.525 -12.525) 25.306======================= Grid point 1146 (140/220) =======================q-point: ( 0.33 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.755 ( 14.050 10.906 10.906) 20.863 4.120 ( 16.557 11.494 11.494) 23.203 5.426 ( 11.135 0.213 0.213) 11.139 12.680 ( -11.216 16.793 16.793) 26.264 13.389 ( -8.294 -10.774 -10.774) 17.347 13.764 ( 9.651 -1.715 -1.715) 9.952======================= Grid point 1147 (141/220) =======================q-point: ( 0.39 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.000 ( 9.986 9.049 9.049) 16.233 4.408 ( 11.783 12.029 12.029) 20.694 5.641 ( 9.781 -0.391 -0.391) 9.797 12.443 ( -11.090 24.022 24.022) 35.736 13.295 ( -1.977 -10.027 -10.027) 14.317 13.935 ( 7.090 -1.521 -1.521) 7.409======================= Grid point 1148 (142/220) =======================q-point: ( 0.44 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.153 ( 5.115 8.162 8.162) 12.625 4.590 ( 6.122 12.518 12.518) 18.732 5.803 ( 5.808 -0.683 -0.683) 5.888 12.263 ( -6.322 29.550 29.550) 42.265 13.279 ( -0.159 -9.698 -9.698) 13.716 14.045 ( 3.747 -1.416 -1.416) 4.249======================= Grid point 1149 (143/220) =======================q-point: (-0.50 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.205 ( 0.000 7.922 7.922) 11.204 4.652 ( 0.000 12.712 12.712) 17.977 5.863 ( 0.000 -0.781 -0.781) 1.105 12.198 ( 0.000 31.632 31.632) 44.735 13.278 ( 0.000 -9.622 -9.622) 13.608 14.084 ( 0.000 -1.384 -1.384) 1.957======================= Grid point 1163 (144/220) =======================q-point: ( 0.22 0.22 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.466 ( 15.552 15.552 18.496) 28.737 3.604 ( 16.534 16.534 12.170) 26.360 5.105 ( 6.140 6.140 -0.178) 8.684 13.079 ( 1.440 1.440 9.504) 9.720 13.342 ( 4.600 4.600 -2.883) 7.116 13.737 ( -16.428 -16.428 -17.328) 28.982======================= Grid point 1164 (145/220) =======================q-point: ( 0.28 0.22 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.752 ( 13.022 16.032 15.828) 26.022 3.968 ( 18.637 10.441 14.656) 25.906 5.249 ( 8.043 2.944 -2.514) 8.926 13.063 ( -2.200 8.731 8.266) 12.223 13.349 ( -10.248 -13.644 -8.297) 18.975 13.564 ( 5.069 -0.316 -7.754) 9.269======================= Grid point 1165 (146/220) =======================q-point: ( 0.33 0.22 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.993 ( 10.720 12.324 12.863) 20.791 4.330 ( 16.729 8.904 15.390) 24.412 5.423 ( 8.885 -0.513 -2.508) 9.246 12.987 ( -5.818 12.702 9.100) 16.673 13.153 ( -6.259 -11.729 -10.253) 16.789 13.722 ( 8.117 -2.686 -1.870) 8.752======================= Grid point 1166 (147/220) =======================q-point: ( 0.39 0.22 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.180 ( 7.710 8.647 10.177) 15.420 4.629 ( 12.516 9.119 15.018) 21.572 5.594 ( 7.741 -4.399 -0.982) 8.958 12.855 ( -6.017 14.822 9.887) 18.806 13.088 ( -1.391 -9.213 -7.350) 11.868 13.867 ( 6.008 -5.315 -0.195) 8.024======================= Grid point 1167 (148/220) =======================q-point: ( 0.44 0.22 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.300 ( 4.061 6.355 8.312) 11.224 4.825 ( 6.699 9.900 14.385) 18.704 5.721 ( 4.514 -7.804 0.701) 9.042 12.764 ( -2.955 18.644 13.109) 22.983 13.073 ( -0.394 -10.260 -7.302) 12.599 13.960 ( 3.132 -7.158 0.747) 7.848======================= Grid point 1168 (149/220) =======================q-point: (-0.50 0.22 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.341 ( 0.000 5.606 7.655) 9.488 4.893 ( 0.000 10.309 14.092) 17.460 5.768 ( 0.000 -9.192 1.407) 9.300 12.735 ( 0.000 20.374 14.643) 25.090 13.069 ( 0.000 -11.055 -7.569) 13.398 13.992 ( 0.000 -7.833 1.072) 7.906======================= Grid point 1183 (150/220) =======================q-point: ( 0.28 0.28 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.058 ( 12.672 12.672 16.722) 24.511 4.183 ( 12.099 12.099 16.594) 23.836 5.321 ( 4.100 4.100 -4.680) 7.452 13.095 ( -11.007 -11.007 -10.851) 18.975 13.186 ( 2.954 2.954 6.367) 7.615 13.586 ( 2.562 2.562 -4.357) 5.666======================= Grid point 1184 (151/220) =======================q-point: ( 0.33 0.28 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.238 ( 6.248 11.351 14.692) 19.589 4.471 ( 15.009 5.238 17.943) 23.972 5.405 ( 3.849 -1.280 -3.957) 5.666 12.915 ( -6.577 -10.442 -10.365) 16.116 13.190 ( -2.006 6.022 4.743) 7.923 13.656 ( 3.761 -3.703 -1.585) 5.511======================= Grid point 1185 (152/220) =======================q-point: ( 0.39 0.28 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.338 ( 3.945 6.522 11.141) 13.499 4.755 ( 12.635 3.098 18.261) 22.422 5.466 ( 1.971 -8.030 -0.971) 8.326 12.829 ( -2.082 -10.126 -8.423) 13.335 13.126 ( -3.930 5.841 3.964) 8.080 13.721 ( 2.557 -8.945 0.431) 9.313======================= Grid point 1186 (153/220) =======================q-point: ( 0.44 0.28 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.399 ( 2.083 2.908 7.842) 8.620 4.966 ( 7.863 3.693 17.734) 19.747 5.483 ( -0.076 -15.383 2.618) 15.605 12.821 ( 0.837 -10.490 -6.319) 12.275 13.045 ( -3.736 5.215 3.451) 7.285 13.758 ( 1.130 -12.626 1.776) 12.800======================= Grid point 1187 (154/220) =======================q-point: (-0.50 0.28 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.421 ( 0.000 1.634 6.507) 6.709 5.051 ( 0.000 5.293 17.216) 18.012 5.478 ( -0.000 -19.591 4.383) 20.076 12.837 ( -0.000 -11.654 -5.552) 12.909 12.999 ( 0.000 5.882 3.368) 6.778 13.769 ( 0.000 -13.984 2.263) 14.166======================= Grid point 1203 (155/220) =======================q-point: ( 0.33 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.403 ( 3.497 3.497 16.184) 16.922 4.585 ( 7.643 7.643 17.260) 20.365 5.367 ( -2.673 -2.673 -2.169) 4.359 12.736 ( -7.045 -7.045 -9.198) 13.560 13.235 ( -1.399 -1.399 2.059) 2.855 13.582 ( -3.465 -3.465 -0.884) 4.980======================= Grid point 1204 (156/220) =======================q-point: ( 0.39 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.409 ( -1.357 -0.640 13.452) 13.535 4.762 ( 8.654 -1.857 16.415) 18.650 5.293 ( -4.560 -8.207 3.550) 10.038 12.635 ( -2.983 -8.484 -7.253) 11.553 13.158 ( -5.407 -2.479 0.242) 5.953 13.516 ( -3.022 -10.952 0.387) 11.368======================= Grid point 1205 (157/220) =======================q-point: ( 0.44 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.381 ( -1.070 -5.744 8.457) 10.279 4.912 ( 6.031 -13.439 13.862) 20.227 5.192 ( -4.929 -7.532 12.572) 15.463 12.608 ( -0.086 -9.782 -5.045) 11.007 13.047 ( -4.761 -4.516 -1.348) 6.699 13.463 ( -2.027 -16.065 1.599) 16.271======================= Grid point 1206 (158/220) =======================q-point: (-0.50 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.370 ( 0.000 -7.592 5.840) 9.578 4.986 ( 0.000 -28.560 8.126) 29.694 5.128 ( -0.000 3.099 21.460) 21.683 12.611 ( -0.000 -10.264 -3.863) 10.967 12.994 ( 0.000 -5.470 -2.229) 5.907 13.442 ( -0.000 -17.896 2.088) 18.018======================= Grid point 1223 (159/220) =======================q-point: ( 0.39 0.39 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.308 ( -7.937 -7.937 16.533) 19.983 4.675 ( -7.489 -7.489 6.118) 12.231 5.178 ( -2.334 -2.334 16.227) 16.560 12.500 ( -4.718 -4.718 -5.519) 8.660 13.052 ( -7.224 -7.224 -1.371) 10.307 13.299 ( -10.033 -10.033 0.212) 14.190======================= Grid point 1224 (160/220) =======================q-point: ( 0.44 0.39 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.159 ( -5.422 -15.106 13.630) 21.056 4.482 ( -9.746 -24.331 7.133) 27.163 5.179 ( 1.215 2.490 22.820) 22.988 12.445 ( -0.994 -6.026 -3.604) 7.091 12.902 ( -6.587 -8.752 -2.809) 11.308 13.133 ( -5.931 -15.953 0.543) 17.029======================= Grid point 1225 (161/220) =======================q-point: (-0.50 0.39 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.108 ( 0.000 -17.416 9.177) 19.686 4.366 ( -0.000 -31.266 12.452) 33.655 5.195 ( -0.000 3.541 23.880) 24.141 12.440 ( -0.000 -6.294 -2.473) 6.762 12.827 ( 0.000 -9.738 -3.824) 10.462 13.071 ( -0.000 -18.066 0.840) 18.086======================= Grid point 1243 (162/220) =======================q-point: ( 0.44 0.44 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.858 ( -12.071 -12.071 17.648) 24.554 4.028 ( -18.888 -18.888 10.422) 28.672 5.234 ( 2.333 2.333 24.382) 24.604 12.372 ( -1.222 -1.222 -2.100) 2.720 12.734 ( -7.098 -7.098 -3.035) 10.487 12.853 ( -10.662 -10.662 -0.714) 15.096======================= Grid point 1244 (163/220) =======================q-point: (-0.50 0.44 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.744 ( 0.000 -15.951 15.261) 22.076 3.803 ( -0.000 -22.032 16.615) 27.595 5.259 ( -0.000 2.479 24.683) 24.808 12.370 ( -0.000 -0.500 -0.951) 1.074 12.649 ( 0.000 -6.892 -3.666) 7.806 12.742 ( -0.000 -13.689 -1.126) 13.736======================= Grid point 1272 (164/220) =======================q-point: (-0.50 -0.50 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 495Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.566 ( 0.000 0.000 18.555) 18.555 3.566 ( 0.000 0.000 18.555) 18.555 5.285 ( 0.000 0.000 24.899) 24.899 12.389 ( 0.000 0.000 1.094) 1.094 12.576 ( 0.000 0.000 -3.426) 3.426 12.576 ( 0.000 0.000 -3.426) 3.426======================= Grid point 1524 (165/220) =======================q-point: ( 0.22 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 580Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.858 ( 16.272 16.272 16.272) 28.185 3.858 ( 16.272 16.272 16.272) 28.185 5.124 ( 2.362 2.362 2.362) 4.091 13.282 ( 3.670 3.670 3.670) 6.357 13.282 ( 3.670 3.670 3.670) 6.357 13.393 ( -16.019 -16.019 -16.019) 27.746======================= Grid point 1525 (166/220) =======================q-point: ( 0.28 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.093 ( 10.309 17.433 17.433) 26.722 4.258 ( 19.283 13.577 13.577) 27.212 5.209 ( 6.062 -1.129 -1.129) 6.269 13.100 ( -11.826 -13.063 -13.063) 21.935 13.230 ( -2.882 6.818 6.818) 10.064 13.490 ( 9.961 -1.148 -1.148) 10.092======================= Grid point 1526 (167/220) =======================q-point: ( 0.33 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.268 ( 7.042 14.043 14.043) 21.072 4.624 ( 16.602 13.075 13.075) 24.850 5.362 ( 8.724 -3.301 -3.301) 9.895 12.917 ( -6.162 -11.208 -11.208) 17.006 13.172 ( -3.022 7.364 7.364) 10.843 13.677 ( 8.376 -2.745 -2.745) 9.231======================= Grid point 1527 (168/220) =======================q-point: ( 0.39 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.382 ( 4.371 9.671 9.671) 14.358 4.917 ( 12.192 12.852 12.852) 21.886 5.540 ( 8.312 -4.536 -4.536) 10.500 12.847 ( -0.977 -8.474 -8.474) 12.024 13.106 ( -3.549 6.514 6.514) 9.872 13.823 ( 5.977 -4.223 -4.223) 8.450======================= Grid point 1528 (169/220) =======================q-point: ( 0.44 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.448 ( 2.174 6.376 6.376) 9.276 5.108 ( 6.459 12.793 12.793) 19.210 5.678 ( 4.966 -5.380 -5.380) 9.085 12.864 ( 2.281 -6.235 -6.235) 9.108 13.029 ( -3.902 5.484 5.484) 8.682 13.915 ( 3.095 -5.277 -5.277) 8.079======================= Grid point 1529 (170/220) =======================q-point: (-0.50 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.470 ( 0.000 5.187 5.187) 7.336 5.173 ( 0.000 12.788 12.788) 18.085 5.729 ( 0.000 -5.711 -5.711) 8.076 12.908 ( -0.000 -8.331 -8.331) 11.782 12.970 ( 0.000 7.996 7.996) 11.308 13.947 ( 0.000 -5.659 -5.659) 8.003======================= Grid point 1544 (171/220) =======================q-point: ( 0.28 0.28 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.416 ( 12.146 12.146 18.365) 25.146 4.516 ( 13.567 13.567 15.774) 24.838 5.220 ( 2.552 2.552 -5.185) 6.318 12.857 ( -10.042 -10.042 -11.672) 18.382 13.317 ( 0.719 0.719 6.438) 6.518 13.513 ( 3.786 3.786 -3.307) 6.293======================= Grid point 1545 (172/220) =======================q-point: ( 0.33 0.28 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.547 ( 2.540 13.187 15.531) 20.532 4.826 ( 15.457 6.043 16.752) 23.581 5.310 ( 5.840 -1.021 -5.428) 8.038 12.708 ( -4.608 -8.940 -9.597) 13.901 13.281 ( -3.475 2.967 4.032) 6.094 13.611 ( 4.956 -3.583 -2.949) 6.790======================= Grid point 1546 (173/220) =======================q-point: ( 0.39 0.28 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.563 ( -0.288 7.979 10.892) 13.505 5.110 ( 12.302 4.467 16.324) 20.923 5.428 ( 5.251 -4.915 -2.856) 7.739 12.667 ( 0.252 -8.565 -7.351) 11.289 13.194 ( -4.843 1.638 2.545) 5.711 13.697 ( 3.393 -8.154 -2.932) 9.306======================= Grid point 1547 (174/220) =======================q-point: ( 0.44 0.28 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.552 ( -0.561 3.618 7.416) 8.270 5.312 ( 7.366 5.697 15.570) 18.142 5.506 ( 2.291 -10.074 -0.582) 10.347 12.701 ( 2.513 -8.537 -5.409) 10.414 13.097 ( -4.384 0.012 1.439) 4.614 13.747 ( 1.628 -11.200 -2.928) 11.691======================= Grid point 1548 (175/220) =======================q-point: (-0.50 0.28 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.546 ( 0.000 1.971 6.180) 6.487 5.391 ( 0.000 8.685 15.573) 17.832 5.525 ( 0.000 -14.554 -0.082) 14.555 12.735 ( -0.000 -8.676 -4.557) 9.800 13.045 ( 0.000 -0.541 0.919) 1.066 13.764 ( 0.000 -12.305 -2.914) 12.645======================= Grid point 1564 (176/220) =======================q-point: ( 0.33 0.33 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.756 ( 3.825 3.825 18.437) 19.215 4.881 ( 3.505 3.505 10.802) 11.885 5.343 ( 3.823 3.823 0.595) 5.439 12.568 ( -4.751 -4.751 -6.998) 9.702 13.279 ( -3.228 -3.228 2.246) 5.088 13.547 ( -2.545 -2.545 -2.661) 4.475======================= Grid point 1565 (177/220) =======================q-point: ( 0.39 0.33 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.688 ( -6.138 4.001 13.207) 15.103 5.021 ( 6.875 -11.514 9.817) 16.619 5.430 ( 4.314 4.130 9.725) 11.412 12.517 ( -0.407 -5.958 -4.116) 7.253 13.169 ( -6.827 -3.919 0.945) 7.928 13.506 ( -1.692 -10.304 -1.423) 10.539======================= Grid point 1566 (178/220) =======================q-point: ( 0.44 0.33 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2920Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.575 ( -4.368 -1.720 10.695) 11.680 5.121 ( 3.057 -18.994 8.443) 21.009 5.504 ( 2.768 5.278 15.976) 17.051 12.539 ( 2.059 -7.107 -1.570) 7.564 13.032 ( -6.027 -5.936 -0.089) 8.460 13.476 ( -1.128 -15.132 -0.256) 15.176======================= Grid point 1567 (179/220) =======================q-point: (-0.50 0.33 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.529 ( 0.000 -4.053 10.052) 10.838 5.151 ( 0.000 -21.958 7.949) 23.352 5.534 ( -0.000 5.827 18.056) 18.973 12.569 ( -0.000 -7.459 -0.298) 7.465 12.962 ( 0.000 -6.993 -0.753) 7.033 13.464 ( 0.000 -16.800 0.207) 16.802======================= Grid point 1584 (180/220) =======================q-point: ( 0.39 0.39 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.695 ( -6.550 -6.550 21.388) 23.308 4.772 ( -8.196 -8.196 4.817) 12.552 5.526 ( 4.712 4.712 16.408) 17.710 12.435 ( -2.142 -2.142 -0.655) 3.100 13.048 ( -7.730 -7.730 1.196) 10.998 13.304 ( -9.040 -9.040 0.426) 12.791======================= Grid point 1585 (181/220) =======================q-point: ( 0.44 0.39 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.481 ( -9.257 -7.152 17.360) 20.934 4.702 ( -2.334 -21.028 15.252) 26.081 5.607 ( 3.015 4.688 18.831) 19.638 12.428 ( 1.132 -3.646 2.217) 4.415 12.883 ( -7.552 -8.062 1.295) 11.122 13.160 ( -4.936 -15.466 2.381) 16.408======================= Grid point 1586 (182/220) =======================q-point: (-0.50 0.39 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.382 ( 0.000 -9.885 17.851) 20.405 4.675 ( 0.000 -23.826 17.828) 29.758 5.639 ( -0.000 4.652 19.452) 20.000 12.449 ( -0.000 -3.943 3.645) 5.370 12.794 ( 0.000 -8.787 0.956) 8.839 13.110 ( -0.000 -17.629 3.218) 17.921======================= Grid point 1604 (183/220) =======================q-point: ( 0.44 0.44 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.319 ( -10.046 -10.046 27.335) 30.806 4.339 ( -11.042 -11.042 20.110) 25.461 5.686 ( 2.927 2.927 19.774) 20.203 12.399 ( 0.704 0.704 5.112) 5.208 12.729 ( -6.834 -6.834 3.024) 10.126 12.887 ( -10.414 -10.414 4.461) 15.388======================= Grid point 1605 (184/220) =======================q-point: (-0.50 0.44 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.177 ( 0.000 -8.913 26.972) 28.406 4.252 ( -0.000 -16.300 27.159) 31.675 5.717 ( 0.000 2.882 20.026) 20.233 12.424 ( -0.000 1.632 6.588) 6.787 12.640 ( 0.000 -5.806 3.301) 6.679 12.780 ( -0.000 -14.371 5.300) 15.317======================= Grid point 1633 (185/220) =======================q-point: (-0.50 -0.50 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.078 ( 0.000 0.000 31.264) 31.264 4.078 ( 0.000 0.000 31.264) 31.264 5.747 ( 0.000 0.000 20.198) 20.198 12.492 ( -0.000 -0.000 9.427) 9.427 12.579 ( 0.000 0.000 4.301) 4.301 12.579 ( 0.000 0.000 4.301) 4.301======================= Grid point 1905 (186/220) =======================q-point: ( 0.28 0.28 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 570Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.787 ( 13.805 13.805 13.805) 23.910 4.787 ( 13.805 13.805 13.805) 23.910 5.134 ( -1.983 -1.983 -1.983) 3.434 12.653 ( -7.987 -7.987 -7.987) 13.835 13.440 ( 0.694 0.694 0.694) 1.202 13.440 ( 0.694 0.694 0.694) 1.202======================= Grid point 1906 (187/220) =======================q-point: ( 0.33 0.28 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.845 ( -2.678 13.215 13.215) 18.880 5.132 ( 15.769 11.362 11.362) 22.514 5.197 ( 7.066 -3.283 -3.283) 8.454 12.546 ( -2.639 -6.183 -6.183) 9.134 13.343 ( -5.453 1.718 1.718) 5.970 13.537 ( 4.082 -4.105 -4.105) 7.097======================= Grid point 1907 (188/220) =======================q-point: ( 0.39 0.28 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.765 ( -4.157 8.629 8.629) 12.892 5.340 ( 6.156 -3.368 -3.368) 7.784 5.412 ( 11.749 11.148 11.148) 19.662 12.542 ( 1.958 -4.865 -4.865) 7.153 13.222 ( -6.340 0.089 0.089) 6.341 13.604 ( 2.528 -6.110 -6.110) 9.004======================= Grid point 1908 (189/220) =======================q-point: ( 0.44 0.28 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.696 ( -2.462 6.545 6.545) 9.578 5.434 ( 3.140 -5.039 -5.039) 7.787 5.596 ( 6.287 11.041 11.041) 16.833 12.606 ( 3.726 -3.920 -3.920) 6.679 13.098 ( -5.492 -1.368 -1.368) 5.823 13.641 ( 1.164 -7.459 -7.459) 10.612======================= Grid point 1909 (190/220) =======================q-point: (-0.50 0.28 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.670 ( 0.000 5.908 5.908) 8.356 5.466 ( 0.000 -5.840 -5.840) 8.259 5.661 ( 0.000 11.010 11.010) 15.571 12.654 ( -0.000 -3.438 -3.438) 4.862 13.033 ( 0.000 -2.085 -2.085) 2.948 13.652 ( 0.000 -7.935 -7.935) 11.222======================= Grid point 1925 (191/220) =======================q-point: ( 0.33 0.33 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.994 ( -2.445 -2.445 1.158) 3.647 5.133 ( 4.736 4.736 18.520) 19.694 5.407 ( 12.096 12.096 4.950) 17.808 12.466 ( -1.634 -1.634 -2.922) 3.725 13.323 ( -4.233 -4.233 2.124) 6.353 13.473 ( -1.546 -1.546 -4.606) 5.098======================= Grid point 1926 (192/220) =======================q-point: ( 0.39 0.33 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.890 ( -5.392 3.306 6.382) 8.985 5.238 ( 3.837 -5.157 12.773) 14.299 5.631 ( 9.702 9.621 8.914) 16.314 12.476 ( 2.381 -1.572 0.067) 2.854 13.195 ( -7.525 -2.817 1.542) 8.182 13.461 ( -0.238 -7.639 -2.945) 8.190======================= Grid point 1927 (193/220) =======================q-point: ( 0.44 0.33 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.802 ( -3.114 3.628 11.363) 12.328 5.286 ( 1.166 -9.105 7.976) 12.161 5.786 ( 5.429 7.842 11.540) 14.971 12.547 ( 4.059 -1.797 2.293) 4.996 13.045 ( -6.653 -3.619 1.386) 7.699 13.456 ( -0.228 -10.502 -1.690) 10.639======================= Grid point 1928 (194/220) =======================q-point: (-0.50 0.33 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.770 ( -0.000 3.579 13.391) 13.861 5.296 ( 0.000 -10.580 6.208) 12.267 5.842 ( 0.000 7.263 12.390) 14.362 12.600 ( -0.000 -1.747 3.348) 3.777 12.966 ( 0.000 -4.255 1.132) 4.402 13.453 ( 0.000 -11.426 -1.220) 11.491======================= Grid point 1945 (195/220) =======================q-point: ( 0.39 0.39 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.895 ( -2.314 -2.314 7.517) 8.198 5.149 ( -3.605 -3.605 22.908) 23.468 5.803 ( 7.391 7.391 10.540) 14.844 12.478 ( 1.725 1.725 4.921) 5.492 13.104 ( -6.243 -6.243 4.347) 9.841 13.319 ( -5.837 -5.837 1.046) 8.321======================= Grid point 1946 (196/220) =======================q-point: ( 0.44 0.39 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.836 ( -2.686 -0.207 17.655) 17.860 5.088 ( -2.386 -9.787 21.731) 23.952 5.923 ( 4.249 5.776 12.245) 14.190 12.537 ( 3.702 0.906 8.504) 9.319 12.961 ( -7.023 -4.533 6.327) 10.483 13.234 ( -2.675 -10.982 4.885) 12.313======================= Grid point 1947 (197/220) =======================q-point: (-0.50 0.39 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.806 ( -0.000 0.072 23.232) 23.232 5.062 ( 0.000 -11.807 19.714) 22.979 5.967 ( 0.000 5.242 12.904) 13.928 12.589 ( -0.000 0.861 10.077) 10.114 12.873 ( 0.000 -4.604 6.837) 8.242 13.207 ( -0.000 -12.527 6.390) 14.062======================= Grid point 1965 (198/220) =======================q-point: ( 0.44 0.44 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.810 ( -1.770 -1.770 25.422) 25.545 4.919 ( -6.279 -6.279 30.811) 32.065 6.017 ( 3.418 3.418 12.845) 13.724 12.583 ( 3.450 3.450 12.967) 13.855 12.867 ( -4.798 -4.798 10.564) 12.556 13.039 ( -7.384 -7.384 10.455) 14.777======================= Grid point 1966 (199/220) =======================q-point: (-0.50 0.44 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.787 ( -0.000 -1.409 31.966) 31.997 4.854 ( 0.000 -7.930 30.985) 31.984 6.053 ( 0.000 3.147 13.105) 13.478 12.641 ( -0.000 4.334 14.751) 15.375 12.794 ( 0.000 -2.952 11.919) 12.279 12.964 ( -0.000 -11.189 12.761) 16.972======================= Grid point 1994 (200/220) =======================q-point: (-0.50 -0.50 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 495Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.770 ( 0.000 0.000 35.488) 35.488 4.770 ( 0.000 0.000 35.488) 35.488 6.086 ( 0.000 0.000 13.206) 13.206 12.763 ( -0.000 -0.000 13.916) 13.916 12.763 ( -0.000 -0.000 13.916) 13.916 12.770 ( 0.000 0.000 17.755) 17.755======================= Grid point 2286 (201/220) =======================q-point: ( 0.33 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 580Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.986 ( -0.809 -0.809 -0.809) 1.401 5.489 ( 9.368 9.368 9.368) 16.225 5.489 ( 9.368 9.368 9.368) 16.225 12.452 ( 1.468 1.468 1.468) 2.543 13.363 ( -2.244 -2.244 -2.244) 3.887 13.363 ( -2.244 -2.244 -2.244) 3.887======================= Grid point 2287 (202/220) =======================q-point: ( 0.39 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.984 ( 0.832 3.966 3.966) 5.670 5.493 ( -1.741 10.441 10.441) 14.868 5.782 ( 12.247 6.807 6.807) 15.578 12.518 ( 4.735 3.915 3.915) 7.286 13.226 ( -7.142 1.200 1.200) 7.341 13.393 ( 1.209 -3.525 -3.525) 5.130======================= Grid point 2288 (203/220) =======================q-point: ( 0.44 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.018 ( 2.151 9.686 9.686) 13.865 5.436 ( -3.273 6.467 6.467) 9.714 5.974 ( 6.550 7.392 7.392) 12.336 12.628 ( 5.547 5.489 5.489) 9.540 13.084 ( -6.440 2.302 2.302) 7.216 13.411 ( 0.609 -2.691 -2.691) 3.854======================= Grid point 2289 (204/220) =======================q-point: (-0.50 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.046 ( -0.000 13.260 13.260) 18.752 5.395 ( 0.000 3.542 3.542) 5.009 6.040 ( 0.000 7.581 7.581) 10.722 12.699 ( -0.000 6.243 6.243) 8.829 13.005 ( 0.000 2.500 2.500) 3.535 13.417 ( 0.000 -2.330 -2.330) 3.295======================= Grid point 2306 (205/220) =======================q-point: ( 0.39 0.39 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.073 ( 5.047 5.047 9.955) 12.249 5.594 ( -0.375 -0.375 20.489) 20.496 5.945 ( 9.083 9.083 3.630) 13.348 12.624 ( 6.337 6.337 9.184) 12.832 13.218 ( -2.752 -2.752 6.647) 7.703 13.343 ( -0.711 -0.711 1.177) 1.549======================= Grid point 2307 (206/220) =======================q-point: ( 0.44 0.39 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.189 ( 6.132 7.276 16.927) 19.418 5.525 ( -5.327 1.917 20.332) 21.106 6.104 ( 5.834 5.848 6.005) 10.212 12.759 ( 6.466 7.216 12.942) 16.167 13.129 ( -5.080 1.881 9.932) 11.313 13.350 ( 0.734 -3.218 6.318) 7.128======================= Grid point 2308 (207/220) =======================q-point: (-0.50 0.39 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.279 ( -0.000 9.216 22.455) 24.272 5.441 ( 0.000 1.134 17.124) 17.161 6.165 ( 0.000 5.056 7.005) 8.639 12.843 ( -0.000 7.774 14.513) 16.464 13.059 ( 0.000 2.715 11.085) 11.413 13.359 ( 0.000 -3.498 8.222) 8.935======================= Grid point 2326 (208/220) =======================q-point: ( 0.44 0.44 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.319 ( 5.771 5.771 23.918) 25.272 5.514 ( -2.670 -2.670 27.007) 27.270 6.207 ( 3.965 3.965 6.129) 8.307 12.906 ( 6.953 6.953 18.312) 20.785 13.143 ( -1.030 -1.030 16.136) 16.202 13.292 ( -2.051 -2.051 13.904) 14.203======================= Grid point 2327 (209/220) =======================q-point: (-0.50 0.44 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.411 ( -0.000 3.956 28.525) 28.798 5.450 ( 0.000 -0.016 26.900) 26.900 6.249 ( 0.000 3.183 6.561) 7.293 13.002 ( -0.000 7.682 20.282) 21.688 13.106 ( 0.000 1.727 18.228) 18.309 13.274 ( -0.000 -4.892 17.138) 17.822======================= Grid point 2355 (210/220) =======================q-point: (-0.50 -0.50 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.448 ( 0.000 0.000 30.463) 30.463 5.448 ( 0.000 0.000 30.463) 30.463 6.283 ( 0.000 0.000 6.552) 6.552 13.124 ( -0.000 -0.000 21.001) 21.001 13.124 ( 0.000 0.000 21.001) 21.001 13.181 ( 0.000 0.000 21.964) 21.964======================= Grid point 2667 (211/220) =======================q-point: ( 0.39 0.39 0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 570Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.286 ( 10.886 10.886 10.886) 18.855 5.957 ( 6.367 6.367 6.367) 11.028 5.957 ( 6.367 6.367 6.367) 11.028 12.831 ( 10.725 10.725 10.725) 18.577 13.358 ( 3.406 3.406 3.406) 5.899 13.358 ( 3.406 3.406 3.406) 5.899======================= Grid point 2668 (212/220) =======================q-point: ( 0.44 0.39 0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.503 ( 10.373 13.935 13.935) 22.271 5.866 ( -6.339 12.242 12.242) 18.436 6.189 ( 7.810 3.372 3.372) 9.151 13.036 ( 8.969 13.781 13.781) 21.454 13.337 ( -2.176 9.777 9.777) 13.996 13.473 ( 4.268 5.481 5.481) 8.848======================= Grid point 2669 (213/220) =======================q-point: (-0.50 0.39 0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.675 ( -0.000 15.965 15.965) 22.578 5.735 ( 0.000 11.738 11.738) 16.600 6.268 ( 0.000 3.765 3.765) 5.324 13.149 ( -0.000 15.057 15.057) 21.294 13.294 ( 0.000 11.394 11.394) 16.113 13.518 ( 0.000 6.942 6.942) 9.817======================= Grid point 2687 (214/220) =======================q-point: ( 0.44 0.44 0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.745 ( 9.991 9.991 17.867) 22.779 5.981 ( -0.311 -0.311 18.836) 18.841 6.277 ( 4.859 4.859 1.178) 6.972 13.288 ( 10.515 10.515 18.491) 23.729 13.482 ( 3.470 3.470 16.371) 17.090 13.567 ( 4.054 4.054 12.439) 13.697======================= Grid point 2688 (215/220) =======================q-point: (-0.50 0.44 0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.905 ( -0.000 6.832 19.867) 21.009 5.911 ( 0.000 5.735 18.422) 19.294 6.333 ( 0.000 2.757 2.232) 3.548 13.421 ( -0.000 11.172 20.089) 22.987 13.489 ( 0.000 7.177 18.445) 19.792 13.616 ( 0.000 2.322 15.682) 15.853======================= Grid point 2716 (216/220) =======================q-point: (-0.50 -0.50 0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 495Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.969 ( 0.000 0.000 20.684) 20.684 5.969 ( 0.000 0.000 20.684) 20.684 6.365 ( 0.000 0.000 1.996) 1.996 13.564 ( -0.000 -0.000 21.152) 21.152 13.564 ( 0.000 0.000 21.152) 21.152 13.614 ( 0.000 0.000 19.791) 19.791======================= Grid point 3048 (217/220) =======================q-point: ( 0.44 0.44 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 580Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.034 ( 10.823 10.823 10.823) 18.745 6.267 ( 3.686 3.686 3.686) 6.385 6.267 ( 3.686 3.686 3.686) 6.385 13.613 ( 12.822 12.822 12.822) 22.208 13.761 ( 8.145 8.145 8.145) 14.107 13.761 ( 8.145 8.145 8.145) 14.107======================= Grid point 3049 (218/220) =======================q-point: (-0.50 0.44 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.189 ( -0.000 9.051 9.051) 12.801 6.199 ( 0.000 9.038 9.038) 12.782 6.361 ( 0.000 1.146 1.146) 1.621 13.768 ( -0.000 13.282 13.282) 18.783 13.802 ( 0.000 11.529 11.529) 16.304 13.868 ( 0.000 8.462 8.462) 11.967======================= Grid point 3077 (219/220) =======================q-point: (-0.50 -0.50 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.280 ( -0.000 -0.000 10.125) 10.125 6.280 ( 0.000 0.000 10.125) 10.125 6.382 ( 0.000 0.000 0.088) 0.088 13.923 ( -0.000 -0.000 13.177) 13.177 13.923 ( 0.000 0.000 13.177) 13.177 13.940 ( 0.000 0.000 11.644) 11.644======================= Grid point 3627 (220/220) =======================q-point: (-0.50 -0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 110Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.381 ( 0.000 0.000 0.000) 0.000 6.381 ( 0.000 0.000 0.000) 0.000 6.381 ( 0.000 0.000 0.000) 0.000 14.061 ( 0.000 0.000 0.000) 0.000 14.061 ( 0.000 0.000 0.000) 0.000 14.061 ( 0.000 0.000 0.000) 0.000=================== End of collection of collisions ===================----------- Thermal conductivity (W/m-k) with tetrahedron method -----------# T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/34992 10.0 663.231 663.231 663.231 0.000 0.000 0.000 3/34992 20.0 332.938 332.938 332.938 -0.000 0.000 0.000 3/34992 30.0 238.635 238.635 238.635 -0.000 0.000 0.000 3/34992 40.0 198.724 198.724 198.724 -0.000 -0.000 0.000 3/34992 50.0 164.786 164.786 164.786 0.000 -0.000 0.000 3/34992 60.0 135.370 135.370 135.370 0.000 -0.000 0.000 3/34992 70.0 111.785 111.785 111.785 0.000 -0.000 0.000 3/34992 80.0 93.548 93.548 93.548 0.000 -0.000 0.000 3/34992 90.0 79.562 79.562 79.562 0.000 -0.000 0.000 3/34992 100.0 68.784 68.784 68.784 0.000 -0.000 0.000 3/34992 110.0 60.388 60.388 60.388 -0.000 -0.000 0.000 3/34992 120.0 53.757 53.757 53.757 -0.000 -0.000 0.000 3/34992 130.0 48.441 48.441 48.441 -0.000 -0.000 0.000 3/34992 140.0 44.113 44.113 44.113 -0.000 -0.000 0.000 3/34992 150.0 40.536 40.536 40.536 -0.000 -0.000 0.000 3/34992 160.0 37.537 37.537 37.537 -0.000 -0.000 0.000 3/34992 170.0 34.988 34.988 34.988 -0.000 -0.000 0.000 3/34992 180.0 32.795 32.795 32.795 -0.000 -0.000 0.000 3/34992 190.0 30.887 30.887 30.887 -0.000 -0.000 0.000 3/34992 200.0 29.210 29.210 29.210 -0.000 -0.000 0.000 3/34992 210.0 27.722 27.722 27.722 -0.000 -0.000 0.000 3/34992 220.0 26.393 26.393 26.393 -0.000 -0.000 0.000 3/34992 230.0 25.196 25.196 25.196 -0.000 -0.000 0.000 3/34992 240.0 24.111 24.111 24.111 -0.000 -0.000 0.000 3/34992 250.0 23.123 23.123 23.123 -0.000 -0.000 0.000 3/34992 260.0 22.218 22.218 22.218 -0.000 -0.000 0.000 3/34992 270.0 21.385 21.385 21.385 -0.000 -0.000 0.000 3/34992 280.0 20.616 20.616 20.616 -0.000 -0.000 0.000 3/34992 290.0 19.903 19.903 19.903 -0.000 -0.000 0.000 3/34992 300.0 19.240 19.240 19.240 -0.000 -0.000 0.000 3/34992 310.0 18.621 18.621 18.621 -0.000 -0.000 0.000 3/34992 320.0 18.043 18.043 18.043 -0.000 -0.000 0.000 3/34992 330.0 17.500 17.500 17.500 -0.000 -0.000 0.000 3/34992 340.0 16.990 16.990 16.990 -0.000 -0.000 0.000 3/34992 350.0 16.509 16.509 16.509 -0.000 -0.000 0.000 3/34992 360.0 16.055 16.055 16.055 -0.000 -0.000 0.000 3/34992 370.0 15.627 15.627 15.627 -0.000 -0.000 0.000 3/34992 380.0 15.220 15.220 15.220 -0.000 -0.000 0.000 3/34992 390.0 14.835 14.835 14.835 -0.000 -0.000 0.000 3/34992 400.0 14.469 14.469 14.469 -0.000 -0.000 0.000 3/34992 410.0 14.121 14.121 14.121 -0.000 -0.000 0.000 3/34992 420.0 13.789 13.789 13.789 -0.000 -0.000 0.000 3/34992 430.0 13.473 13.473 13.473 -0.000 -0.000 0.000 3/34992 440.0 13.171 13.171 13.171 -0.000 -0.000 0.000 3/34992 450.0 12.882 12.882 12.882 -0.000 -0.000 0.000 3/34992 460.0 12.606 12.606 12.606 -0.000 -0.000 0.000 3/34992 470.0 12.341 12.341 12.341 -0.000 -0.000 0.000 3/34992 480.0 12.088 12.088 12.088 -0.000 -0.000 0.000 3/34992 490.0 11.844 11.844 11.844 -0.000 -0.000 0.000 3/34992 500.0 11.610 11.610 11.610 -0.000 -0.000 0.000 3/34992 510.0 11.386 11.386 11.386 -0.000 -0.000 0.000 3/34992 520.0 11.170 11.170 11.170 -0.000 -0.000 0.000 3/34992 530.0 10.961 10.961 10.961 -0.000 -0.000 0.000 3/34992 540.0 10.761 10.761 10.761 -0.000 -0.000 0.000 3/34992 550.0 10.568 10.568 10.568 -0.000 -0.000 0.000 3/34992 560.0 10.381 10.381 10.381 -0.000 -0.000 0.000 3/34992 570.0 10.201 10.201 10.201 -0.000 -0.000 0.000 3/34992 580.0 10.027 10.027 10.027 -0.000 -0.000 0.000 3/34992 590.0 9.859 9.859 9.859 -0.000 -0.000 0.000 3/34992 600.0 9.697 9.697 9.697 -0.000 -0.000 0.000 3/34992 610.0 9.539 9.539 9.539 -0.000 -0.000 0.000 3/34992 620.0 9.387 9.387 9.387 -0.000 -0.000 0.000 3/34992 630.0 9.240 9.240 9.240 -0.000 -0.000 0.000 3/34992 640.0 9.097 9.097 9.097 -0.000 -0.000 0.000 3/34992 650.0 8.958 8.958 8.958 -0.000 -0.000 0.000 3/34992 660.0 8.824 8.824 8.824 -0.000 -0.000 0.000 3/34992 670.0 8.693 8.693 8.693 -0.000 -0.000 0.000 3/34992 680.0 8.567 8.567 8.567 -0.000 -0.000 0.000 3/34992 690.0 8.444 8.444 8.444 -0.000 -0.000 0.000 3/34992 700.0 8.324 8.324 8.324 -0.000 -0.000 0.000 3/34992 710.0 8.208 8.208 8.208 -0.000 -0.000 0.000 3/34992 720.0 8.095 8.095 8.095 -0.000 -0.000 0.000 3/34992 730.0 7.985 7.985 7.985 -0.000 -0.000 0.000 3/34992 740.0 7.878 7.878 7.878 -0.000 -0.000 0.000 3/34992 750.0 7.774 7.774 7.774 -0.000 -0.000 0.000 3/34992 760.0 7.672 7.672 7.672 -0.000 -0.000 0.000 3/34992 770.0 7.573 7.573 7.573 -0.000 -0.000 0.000 3/34992 780.0 7.477 7.477 7.477 -0.000 -0.000 0.000 3/34992 790.0 7.383 7.383 7.383 -0.000 -0.000 0.000 3/34992 800.0 7.291 7.291 7.291 -0.000 -0.000 0.000 3/34992 810.0 7.202 7.202 7.202 -0.000 -0.000 0.000 3/34992 820.0 7.115 7.115 7.115 -0.000 -0.000 0.000 3/34992 830.0 7.030 7.030 7.030 -0.000 -0.000 0.000 3/34992 840.0 6.947 6.947 6.947 -0.000 -0.000 0.000 3/34992 850.0 6.865 6.865 6.865 -0.000 -0.000 0.000 3/34992 860.0 6.786 6.786 6.786 -0.000 -0.000 0.000 3/34992 870.0 6.709 6.709 6.709 -0.000 -0.000 0.000 3/34992 880.0 6.633 6.633 6.633 -0.000 -0.000 0.000 3/34992 890.0 6.559 6.559 6.559 -0.000 -0.000 0.000 3/34992 900.0 6.486 6.486 6.486 -0.000 -0.000 0.000 3/34992 910.0 6.415 6.415 6.415 -0.000 -0.000 0.000 3/34992 920.0 6.346 6.346 6.346 -0.000 -0.000 0.000 3/34992 930.0 6.278 6.278 6.278 -0.000 -0.000 0.000 3/34992 940.0 6.212 6.212 6.212 -0.000 -0.000 0.000 3/34992 950.0 6.147 6.147 6.147 -0.000 -0.000 0.000 3/34992 960.0 6.083 6.083 6.083 -0.000 -0.000 0.000 3/34992 970.0 6.021 6.021 6.021 -0.000 -0.000 0.000 3/34992 980.0 5.960 5.960 5.960 -0.000 -0.000 0.000 3/34992 990.0 5.900 5.900 5.900 -0.000 -0.000 0.000 3/34992 1000.0 5.841 5.841 5.841 -0.000 -0.000 0.000 3/34992Thermal conductivity related properties were written into "kappa-m181818.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 23:53:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|