# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/c12c5c16-eca9-4602-932b-3cd3ec68f9ce/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 YbBr2 / Pnnm (58) / materials id 22882](https://mdr.nims.go.jp/datasets/875ad100-ba58-4451-8295-4b7e75f3ea21) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 05:12:04]-------------------------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: [3 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pnnm (58)Number of symmetry operations in supercell: 192------------------------------ primitive cell ------------------------------Lattice vectors: a 6.442160100000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.769233779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 4.222776199999999Atomic positions (fractional): *1 Br 0.26068159790207 0.33931068286516 0.50000000000000 79.904 2 Br 0.73931840209793 0.66068931713484 0.50000000000000 79.904 3 Br 0.23931840209794 0.83931068286516 0.00000000000000 79.904 4 Br 0.76068159790207 0.16068931713484 0.00000000000000 79.904 *5 Yb 0.50000000000000 0.50000000000000 0.00000000000000 173.054 6 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.442160100000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.769233779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 4.222776199999999Atomic positions (fractional): *1 Br 0.26068159790207 0.33931068286516 0.50000000000000 79.904 > 1 2 Br 0.73931840209793 0.66068931713484 0.50000000000000 79.904 > 2 3 Br 0.23931840209794 0.83931068286516 0.00000000000000 79.904 > 3 4 Br 0.76068159790207 0.16068931713484 0.00000000000000 79.904 > 4 *5 Yb 0.50000000000000 0.50000000000000 0.00000000000000 173.054 > 5 6 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054 > 6-------------------------------- super cell --------------------------------Lattice vectors: a 19.326480300000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.538467559999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.891104799999997Atomic positions (fractional): *1 Br 0.08689386596736 0.16965534143258 0.12500000000000 79.904 > 1 2 Br 0.42022719930069 0.16965534143258 0.12500000000000 79.904 > 1 3 Br 0.75356053263402 0.16965534143258 0.12500000000000 79.904 > 1 4 Br 0.08689386596736 0.66965534143258 0.12500000000000 79.904 > 1 5 Br 0.42022719930069 0.66965534143258 0.12500000000000 79.904 > 1 6 Br 0.75356053263402 0.66965534143258 0.12500000000000 79.904 > 1 7 Br 0.08689386596736 0.16965534143258 0.37500000000000 79.904 > 1 8 Br 0.42022719930069 0.16965534143258 0.37500000000000 79.904 > 1 9 Br 0.75356053263402 0.16965534143258 0.37500000000000 79.904 > 1 10 Br 0.08689386596736 0.66965534143258 0.37500000000000 79.904 > 1 11 Br 0.42022719930069 0.66965534143258 0.37500000000000 79.904 > 1 12 Br 0.75356053263402 0.66965534143258 0.37500000000000 79.904 > 1 13 Br 0.08689386596736 0.16965534143258 0.62500000000000 79.904 > 1 14 Br 0.42022719930069 0.16965534143258 0.62500000000000 79.904 > 1 15 Br 0.75356053263402 0.16965534143258 0.62500000000000 79.904 > 1 16 Br 0.08689386596736 0.66965534143258 0.62500000000000 79.904 > 1 17 Br 0.42022719930069 0.66965534143258 0.62500000000000 79.904 > 1 18 Br 0.75356053263402 0.66965534143258 0.62500000000000 79.904 > 1 19 Br 0.08689386596736 0.16965534143258 0.87500000000000 79.904 > 1 20 Br 0.42022719930069 0.16965534143258 0.87500000000000 79.904 > 1 21 Br 0.75356053263402 0.16965534143258 0.87500000000000 79.904 > 1 22 Br 0.08689386596736 0.66965534143258 0.87500000000000 79.904 > 1 23 Br 0.42022719930069 0.66965534143258 0.87500000000000 79.904 > 1 24 Br 0.75356053263402 0.66965534143258 0.87500000000000 79.904 > 1 25 Br 0.24643946736598 0.33034465856742 0.12500000000000 79.904 > 2 26 Br 0.57977280069931 0.33034465856742 0.12500000000000 79.904 > 2 27 Br 0.91310613403264 0.33034465856742 0.12500000000000 79.904 > 2 28 Br 0.24643946736598 0.83034465856742 0.12500000000000 79.904 > 2 29 Br 0.57977280069931 0.83034465856742 0.12500000000000 79.904 > 2 30 Br 0.91310613403264 0.83034465856742 0.12500000000000 79.904 > 2 31 Br 0.24643946736598 0.33034465856742 0.37500000000000 79.904 > 2 32 Br 0.57977280069931 0.33034465856742 0.37500000000000 79.904 > 2 33 Br 0.91310613403264 0.33034465856742 0.37500000000000 79.904 > 2 34 Br 0.24643946736598 0.83034465856742 0.37500000000000 79.904 > 2 35 Br 0.57977280069931 0.83034465856742 0.37500000000000 79.904 > 2 36 Br 0.91310613403264 0.83034465856742 0.37500000000000 79.904 > 2 37 Br 0.24643946736598 0.33034465856742 0.62500000000000 79.904 > 2 38 Br 0.57977280069931 0.33034465856742 0.62500000000000 79.904 > 2 39 Br 0.91310613403264 0.33034465856742 0.62500000000000 79.904 > 2 40 Br 0.24643946736598 0.83034465856742 0.62500000000000 79.904 > 2 41 Br 0.57977280069931 0.83034465856742 0.62500000000000 79.904 > 2 42 Br 0.91310613403264 0.83034465856742 0.62500000000000 79.904 > 2 43 Br 0.24643946736598 0.33034465856742 0.87500000000000 79.904 > 2 44 Br 0.57977280069931 0.33034465856742 0.87500000000000 79.904 > 2 45 Br 0.91310613403264 0.33034465856742 0.87500000000000 79.904 > 2 46 Br 0.24643946736598 0.83034465856742 0.87500000000000 79.904 > 2 47 Br 0.57977280069931 0.83034465856742 0.87500000000000 79.904 > 2 48 Br 0.91310613403264 0.83034465856742 0.87500000000000 79.904 > 2 49 Br 0.07977280069931 0.41965534143258 0.00000000000000 79.904 > 3 50 Br 0.41310613403265 0.41965534143258 0.00000000000000 79.904 > 3 51 Br 0.74643946736598 0.41965534143258 0.00000000000000 79.904 > 3 52 Br 0.07977280069931 0.91965534143258 0.00000000000000 79.904 > 3 53 Br 0.41310613403265 0.91965534143258 0.00000000000000 79.904 > 3 54 Br 0.74643946736598 0.91965534143258 0.00000000000000 79.904 > 3 55 Br 0.07977280069931 0.41965534143258 0.25000000000000 79.904 > 3 56 Br 0.41310613403265 0.41965534143258 0.25000000000000 79.904 > 3 57 Br 0.74643946736598 0.41965534143258 0.25000000000000 79.904 > 3 58 Br 0.07977280069931 0.91965534143258 0.25000000000000 79.904 > 3 59 Br 0.41310613403265 0.91965534143258 0.25000000000000 79.904 > 3 60 Br 0.74643946736598 0.91965534143258 0.25000000000000 79.904 > 3 61 Br 0.07977280069931 0.41965534143258 0.50000000000000 79.904 > 3 62 Br 0.41310613403265 0.41965534143258 0.50000000000000 79.904 > 3 63 Br 0.74643946736598 0.41965534143258 0.50000000000000 79.904 > 3 64 Br 0.07977280069931 0.91965534143258 0.50000000000000 79.904 > 3 65 Br 0.41310613403265 0.91965534143258 0.50000000000000 79.904 > 3 66 Br 0.74643946736598 0.91965534143258 0.50000000000000 79.904 > 3 67 Br 0.07977280069931 0.41965534143258 0.75000000000000 79.904 > 3 68 Br 0.41310613403265 0.41965534143258 0.75000000000000 79.904 > 3 69 Br 0.74643946736598 0.41965534143258 0.75000000000000 79.904 > 3 70 Br 0.07977280069931 0.91965534143258 0.75000000000000 79.904 > 3 71 Br 0.41310613403265 0.91965534143258 0.75000000000000 79.904 > 3 72 Br 0.74643946736598 0.91965534143258 0.75000000000000 79.904 > 3 73 Br 0.25356053263402 0.08034465856742 0.00000000000000 79.904 > 4 74 Br 0.58689386596736 0.08034465856742 0.00000000000000 79.904 > 4 75 Br 0.92022719930069 0.08034465856742 0.00000000000000 79.904 > 4 76 Br 0.25356053263402 0.58034465856742 0.00000000000000 79.904 > 4 77 Br 0.58689386596736 0.58034465856742 0.00000000000000 79.904 > 4 78 Br 0.92022719930069 0.58034465856742 0.00000000000000 79.904 > 4 79 Br 0.25356053263402 0.08034465856742 0.25000000000000 79.904 > 4 80 Br 0.58689386596736 0.08034465856742 0.25000000000000 79.904 > 4 81 Br 0.92022719930069 0.08034465856742 0.25000000000000 79.904 > 4 82 Br 0.25356053263402 0.58034465856742 0.25000000000000 79.904 > 4 83 Br 0.58689386596736 0.58034465856742 0.25000000000000 79.904 > 4 84 Br 0.92022719930069 0.58034465856742 0.25000000000000 79.904 > 4 85 Br 0.25356053263402 0.08034465856742 0.50000000000000 79.904 > 4 86 Br 0.58689386596736 0.08034465856742 0.50000000000000 79.904 > 4 87 Br 0.92022719930069 0.08034465856742 0.50000000000000 79.904 > 4 88 Br 0.25356053263402 0.58034465856742 0.50000000000000 79.904 > 4 89 Br 0.58689386596736 0.58034465856742 0.50000000000000 79.904 > 4 90 Br 0.92022719930069 0.58034465856742 0.50000000000000 79.904 > 4 91 Br 0.25356053263402 0.08034465856742 0.75000000000000 79.904 > 4 92 Br 0.58689386596736 0.08034465856742 0.75000000000000 79.904 > 4 93 Br 0.92022719930069 0.08034465856742 0.75000000000000 79.904 > 4 94 Br 0.25356053263402 0.58034465856742 0.75000000000000 79.904 > 4 95 Br 0.58689386596736 0.58034465856742 0.75000000000000 79.904 > 4 96 Br 0.92022719930069 0.58034465856742 0.75000000000000 79.904 > 4 *97 Yb 0.16666666666667 0.25000000000000 0.00000000000000 173.054 > 5 98 Yb 0.50000000000000 0.25000000000000 0.00000000000000 173.054 > 5 99 Yb 0.83333333333333 0.25000000000000 0.00000000000000 173.054 > 5 100 Yb 0.16666666666667 0.75000000000000 0.00000000000000 173.054 > 5 101 Yb 0.50000000000000 0.75000000000000 0.00000000000000 173.054 > 5 102 Yb 0.83333333333333 0.75000000000000 0.00000000000000 173.054 > 5 103 Yb 0.16666666666667 0.25000000000000 0.25000000000000 173.054 > 5 104 Yb 0.50000000000000 0.25000000000000 0.25000000000000 173.054 > 5 105 Yb 0.83333333333333 0.25000000000000 0.25000000000000 173.054 > 5 106 Yb 0.16666666666667 0.75000000000000 0.25000000000000 173.054 > 5 107 Yb 0.50000000000000 0.75000000000000 0.25000000000000 173.054 > 5 108 Yb 0.83333333333333 0.75000000000000 0.25000000000000 173.054 > 5 109 Yb 0.16666666666667 0.25000000000000 0.50000000000000 173.054 > 5 110 Yb 0.50000000000000 0.25000000000000 0.50000000000000 173.054 > 5 111 Yb 0.83333333333333 0.25000000000000 0.50000000000000 173.054 > 5 112 Yb 0.16666666666667 0.75000000000000 0.50000000000000 173.054 > 5 113 Yb 0.50000000000000 0.75000000000000 0.50000000000000 173.054 > 5 114 Yb 0.83333333333333 0.75000000000000 0.50000000000000 173.054 > 5 115 Yb 0.16666666666667 0.25000000000000 0.75000000000000 173.054 > 5 116 Yb 0.50000000000000 0.25000000000000 0.75000000000000 173.054 > 5 117 Yb 0.83333333333333 0.25000000000000 0.75000000000000 173.054 > 5 118 Yb 0.16666666666667 0.75000000000000 0.75000000000000 173.054 > 5 119 Yb 0.50000000000000 0.75000000000000 0.75000000000000 173.054 > 5 120 Yb 0.83333333333333 0.75000000000000 0.75000000000000 173.054 > 5 121 Yb 0.00000000000000 0.00000000000000 0.12500000000000 173.054 > 6 122 Yb 0.33333333333333 0.00000000000000 0.12500000000000 173.054 > 6 123 Yb 0.66666666666667 0.00000000000000 0.12500000000000 173.054 > 6 124 Yb 0.00000000000000 0.50000000000000 0.12500000000000 173.054 > 6 125 Yb 0.33333333333333 0.50000000000000 0.12500000000000 173.054 > 6 126 Yb 0.66666666666667 0.50000000000000 0.12500000000000 173.054 > 6 127 Yb 0.00000000000000 0.00000000000000 0.37500000000000 173.054 > 6 128 Yb 0.33333333333333 0.00000000000000 0.37500000000000 173.054 > 6 129 Yb 0.66666666666667 0.00000000000000 0.37500000000000 173.054 > 6 130 Yb 0.00000000000000 0.50000000000000 0.37500000000000 173.054 > 6 131 Yb 0.33333333333333 0.50000000000000 0.37500000000000 173.054 > 6 132 Yb 0.66666666666667 0.50000000000000 0.37500000000000 173.054 > 6 133 Yb 0.00000000000000 0.00000000000000 0.62500000000000 173.054 > 6 134 Yb 0.33333333333333 0.00000000000000 0.62500000000000 173.054 > 6 135 Yb 0.66666666666667 0.00000000000000 0.62500000000000 173.054 > 6 136 Yb 0.00000000000000 0.50000000000000 0.62500000000000 173.054 > 6 137 Yb 0.33333333333333 0.50000000000000 0.62500000000000 173.054 > 6 138 Yb 0.66666666666667 0.50000000000000 0.62500000000000 173.054 > 6 139 Yb 0.00000000000000 0.00000000000000 0.87500000000000 173.054 > 6 140 Yb 0.33333333333333 0.00000000000000 0.87500000000000 173.054 > 6 141 Yb 0.66666666666667 0.00000000000000 0.87500000000000 173.054 > 6 142 Yb 0.00000000000000 0.50000000000000 0.87500000000000 173.054 > 6 143 Yb 0.33333333333333 0.50000000000000 0.87500000000000 173.054 > 6 144 Yb 0.66666666666667 0.50000000000000 0.87500000000000 173.054 > 6----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.3683717 0.0000000 0.0000000 0.0000000 3.4059233 0.0000000 0.0000000 0.0000000 3.4700750-------------------------- Born effective charges -------------------------- 1 Br -1.1529468 -0.5964096 0.0000000 -0.6090276 -1.2065113 0.0000000 0.0000000 0.0000000 -1.3047133 2 Br -1.1529468 -0.5964096 0.0000000 -0.6090276 -1.2065113 0.0000000 0.0000000 0.0000000 -1.3047133 3 Br -1.1529468 0.5964096 0.0000000 0.6090276 -1.2065113 0.0000000 0.0000000 0.0000000 -1.3047133 4 Br -1.1529468 0.5964096 0.0000000 0.6090276 -1.2065113 0.0000000 0.0000000 0.0000000 -1.3047133 5 Yb 2.3058936 -0.3014813 0.0000000 -0.0835013 2.4130227 0.0000000 0.0000000 0.0000000 2.6094265 6 Yb 2.3058936 0.3014813 0.0000000 0.0835013 2.4130227 0.0000000 0.0000000 0.0000000 2.6094265----------------------------------------------------------------------------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: 432/432Permutation basis: 4500/4500Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 568Number of blocks in projector: 568Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 138Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 90Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 90Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 90Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 80Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 80Use standard eigh solver.Tree of FC basis block matrices:- (568, 558), data: False|-- (80, 80), data: True|-- (80, 80), data: True|-- (90, 88), data: True|-- (90, 88), data: True|-- (90, 88), data: True|-- (138, 134), data: True-----Solver_atoms: 1 -- 144 / 144Time (Solver_compr_matrix_reshape): 0.009Solver_block: 100 / 160 - Time: 0.588Solver_block: 160 / 160 - Time: 0.392Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.997--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432Permutation basis: 4500/4500Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 568Number of blocks in projector: 568Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 138Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 90Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 90Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 90Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 80Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 80Use standard eigh solver.Tree of FC basis block matrices:- (568, 558), data: False|-- (80, 80), data: True|-- (80, 80), data: True|-- (90, 88), data: True|-- (90, 88), data: True|-- (90, 88), data: True|-- (138, 134), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 05:12:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:12:14]-------------------------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): [3 2 4]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pnnm (58)------------------------------ primitive cell ------------------------------Lattice vectors: a 6.442160100000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.769233779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 4.222776199999999Atomic positions (fractional): 1 Br 0.26068159790207 0.33931068286516 0.50000000000000 79.904 2 Br 0.73931840209793 0.66068931713484 0.50000000000000 79.904 3 Br 0.23931840209794 0.83931068286516 0.00000000000000 79.904 4 Br 0.76068159790207 0.16068931713484 0.00000000000000 79.904 5 Yb 0.50000000000000 0.50000000000000 0.00000000000000 173.054 6 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054-------------------------------- supercell ---------------------------------Lattice vectors: a 19.326480300000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.538467559999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.891104799999997Atomic positions (fractional): 1 Br 0.08689386596736 0.16965534143258 0.12500000000000 79.904 > 1 2 Br 0.42022719930069 0.16965534143258 0.12500000000000 79.904 > 1 3 Br 0.75356053263402 0.16965534143258 0.12500000000000 79.904 > 1 4 Br 0.08689386596736 0.66965534143258 0.12500000000000 79.904 > 1 5 Br 0.42022719930069 0.66965534143258 0.12500000000000 79.904 > 1 6 Br 0.75356053263402 0.66965534143258 0.12500000000000 79.904 > 1 7 Br 0.08689386596736 0.16965534143258 0.37500000000000 79.904 > 1 8 Br 0.42022719930069 0.16965534143258 0.37500000000000 79.904 > 1 9 Br 0.75356053263402 0.16965534143258 0.37500000000000 79.904 > 1 10 Br 0.08689386596736 0.66965534143258 0.37500000000000 79.904 > 1 11 Br 0.42022719930069 0.66965534143258 0.37500000000000 79.904 > 1 12 Br 0.75356053263402 0.66965534143258 0.37500000000000 79.904 > 1 13 Br 0.08689386596736 0.16965534143258 0.62500000000000 79.904 > 1 14 Br 0.42022719930069 0.16965534143258 0.62500000000000 79.904 > 1 15 Br 0.75356053263402 0.16965534143258 0.62500000000000 79.904 > 1 16 Br 0.08689386596736 0.66965534143258 0.62500000000000 79.904 > 1 17 Br 0.42022719930069 0.66965534143258 0.62500000000000 79.904 > 1 18 Br 0.75356053263402 0.66965534143258 0.62500000000000 79.904 > 1 19 Br 0.08689386596736 0.16965534143258 0.87500000000000 79.904 > 1 20 Br 0.42022719930069 0.16965534143258 0.87500000000000 79.904 > 1 21 Br 0.75356053263402 0.16965534143258 0.87500000000000 79.904 > 1 22 Br 0.08689386596736 0.66965534143258 0.87500000000000 79.904 > 1 23 Br 0.42022719930069 0.66965534143258 0.87500000000000 79.904 > 1 24 Br 0.75356053263402 0.66965534143258 0.87500000000000 79.904 > 1 25 Br 0.24643946736598 0.33034465856742 0.12500000000000 79.904 > 25 26 Br 0.57977280069931 0.33034465856742 0.12500000000000 79.904 > 25 27 Br 0.91310613403264 0.33034465856742 0.12500000000000 79.904 > 25 28 Br 0.24643946736598 0.83034465856742 0.12500000000000 79.904 > 25 29 Br 0.57977280069931 0.83034465856742 0.12500000000000 79.904 > 25 30 Br 0.91310613403264 0.83034465856742 0.12500000000000 79.904 > 25 31 Br 0.24643946736598 0.33034465856742 0.37500000000000 79.904 > 25 32 Br 0.57977280069931 0.33034465856742 0.37500000000000 79.904 > 25 33 Br 0.91310613403264 0.33034465856742 0.37500000000000 79.904 > 25 34 Br 0.24643946736598 0.83034465856742 0.37500000000000 79.904 > 25 35 Br 0.57977280069931 0.83034465856742 0.37500000000000 79.904 > 25 36 Br 0.91310613403264 0.83034465856742 0.37500000000000 79.904 > 25 37 Br 0.24643946736598 0.33034465856742 0.62500000000000 79.904 > 25 38 Br 0.57977280069931 0.33034465856742 0.62500000000000 79.904 > 25 39 Br 0.91310613403264 0.33034465856742 0.62500000000000 79.904 > 25 40 Br 0.24643946736598 0.83034465856742 0.62500000000000 79.904 > 25 41 Br 0.57977280069931 0.83034465856742 0.62500000000000 79.904 > 25 42 Br 0.91310613403264 0.83034465856742 0.62500000000000 79.904 > 25 43 Br 0.24643946736598 0.33034465856742 0.87500000000000 79.904 > 25 44 Br 0.57977280069931 0.33034465856742 0.87500000000000 79.904 > 25 45 Br 0.91310613403264 0.33034465856742 0.87500000000000 79.904 > 25 46 Br 0.24643946736598 0.83034465856742 0.87500000000000 79.904 > 25 47 Br 0.57977280069931 0.83034465856742 0.87500000000000 79.904 > 25 48 Br 0.91310613403264 0.83034465856742 0.87500000000000 79.904 > 25 49 Br 0.07977280069931 0.41965534143258 0.00000000000000 79.904 > 49 50 Br 0.41310613403265 0.41965534143258 0.00000000000000 79.904 > 49 51 Br 0.74643946736598 0.41965534143258 0.00000000000000 79.904 > 49 52 Br 0.07977280069931 0.91965534143258 0.00000000000000 79.904 > 49 53 Br 0.41310613403265 0.91965534143258 0.00000000000000 79.904 > 49 54 Br 0.74643946736598 0.91965534143258 0.00000000000000 79.904 > 49 55 Br 0.07977280069931 0.41965534143258 0.25000000000000 79.904 > 49 56 Br 0.41310613403265 0.41965534143258 0.25000000000000 79.904 > 49 57 Br 0.74643946736598 0.41965534143258 0.25000000000000 79.904 > 49 58 Br 0.07977280069931 0.91965534143258 0.25000000000000 79.904 > 49 59 Br 0.41310613403265 0.91965534143258 0.25000000000000 79.904 > 49 60 Br 0.74643946736598 0.91965534143258 0.25000000000000 79.904 > 49 61 Br 0.07977280069931 0.41965534143258 0.50000000000000 79.904 > 49 62 Br 0.41310613403265 0.41965534143258 0.50000000000000 79.904 > 49 63 Br 0.74643946736598 0.41965534143258 0.50000000000000 79.904 > 49 64 Br 0.07977280069931 0.91965534143258 0.50000000000000 79.904 > 49 65 Br 0.41310613403265 0.91965534143258 0.50000000000000 79.904 > 49 66 Br 0.74643946736598 0.91965534143258 0.50000000000000 79.904 > 49 67 Br 0.07977280069931 0.41965534143258 0.75000000000000 79.904 > 49 68 Br 0.41310613403265 0.41965534143258 0.75000000000000 79.904 > 49 69 Br 0.74643946736598 0.41965534143258 0.75000000000000 79.904 > 49 70 Br 0.07977280069931 0.91965534143258 0.75000000000000 79.904 > 49 71 Br 0.41310613403265 0.91965534143258 0.75000000000000 79.904 > 49 72 Br 0.74643946736598 0.91965534143258 0.75000000000000 79.904 > 49 73 Br 0.25356053263402 0.08034465856742 0.00000000000000 79.904 > 73 74 Br 0.58689386596736 0.08034465856742 0.00000000000000 79.904 > 73 75 Br 0.92022719930069 0.08034465856742 0.00000000000000 79.904 > 73 76 Br 0.25356053263402 0.58034465856742 0.00000000000000 79.904 > 73 77 Br 0.58689386596736 0.58034465856742 0.00000000000000 79.904 > 73 78 Br 0.92022719930069 0.58034465856742 0.00000000000000 79.904 > 73 79 Br 0.25356053263402 0.08034465856742 0.25000000000000 79.904 > 73 80 Br 0.58689386596736 0.08034465856742 0.25000000000000 79.904 > 73 81 Br 0.92022719930069 0.08034465856742 0.25000000000000 79.904 > 73 82 Br 0.25356053263402 0.58034465856742 0.25000000000000 79.904 > 73 83 Br 0.58689386596736 0.58034465856742 0.25000000000000 79.904 > 73 84 Br 0.92022719930069 0.58034465856742 0.25000000000000 79.904 > 73 85 Br 0.25356053263402 0.08034465856742 0.50000000000000 79.904 > 73 86 Br 0.58689386596736 0.08034465856742 0.50000000000000 79.904 > 73 87 Br 0.92022719930069 0.08034465856742 0.50000000000000 79.904 > 73 88 Br 0.25356053263402 0.58034465856742 0.50000000000000 79.904 > 73 89 Br 0.58689386596736 0.58034465856742 0.50000000000000 79.904 > 73 90 Br 0.92022719930069 0.58034465856742 0.50000000000000 79.904 > 73 91 Br 0.25356053263402 0.08034465856742 0.75000000000000 79.904 > 73 92 Br 0.58689386596736 0.08034465856742 0.75000000000000 79.904 > 73 93 Br 0.92022719930069 0.08034465856742 0.75000000000000 79.904 > 73 94 Br 0.25356053263402 0.58034465856742 0.75000000000000 79.904 > 73 95 Br 0.58689386596736 0.58034465856742 0.75000000000000 79.904 > 73 96 Br 0.92022719930069 0.58034465856742 0.75000000000000 79.904 > 73 97 Yb 0.16666666666667 0.25000000000000 0.00000000000000 173.054 > 97 98 Yb 0.50000000000000 0.25000000000000 0.00000000000000 173.054 > 97 99 Yb 0.83333333333333 0.25000000000000 0.00000000000000 173.054 > 97 100 Yb 0.16666666666667 0.75000000000000 0.00000000000000 173.054 > 97 101 Yb 0.50000000000000 0.75000000000000 0.00000000000000 173.054 > 97 102 Yb 0.83333333333333 0.75000000000000 0.00000000000000 173.054 > 97 103 Yb 0.16666666666667 0.25000000000000 0.25000000000000 173.054 > 97 104 Yb 0.50000000000000 0.25000000000000 0.25000000000000 173.054 > 97 105 Yb 0.83333333333333 0.25000000000000 0.25000000000000 173.054 > 97 106 Yb 0.16666666666667 0.75000000000000 0.25000000000000 173.054 > 97 107 Yb 0.50000000000000 0.75000000000000 0.25000000000000 173.054 > 97 108 Yb 0.83333333333333 0.75000000000000 0.25000000000000 173.054 > 97 109 Yb 0.16666666666667 0.25000000000000 0.50000000000000 173.054 > 97 110 Yb 0.50000000000000 0.25000000000000 0.50000000000000 173.054 > 97 111 Yb 0.83333333333333 0.25000000000000 0.50000000000000 173.054 > 97 112 Yb 0.16666666666667 0.75000000000000 0.50000000000000 173.054 > 97 113 Yb 0.50000000000000 0.75000000000000 0.50000000000000 173.054 > 97 114 Yb 0.83333333333333 0.75000000000000 0.50000000000000 173.054 > 97 115 Yb 0.16666666666667 0.25000000000000 0.75000000000000 173.054 > 97 116 Yb 0.50000000000000 0.25000000000000 0.75000000000000 173.054 > 97 117 Yb 0.83333333333333 0.25000000000000 0.75000000000000 173.054 > 97 118 Yb 0.16666666666667 0.75000000000000 0.75000000000000 173.054 > 97 119 Yb 0.50000000000000 0.75000000000000 0.75000000000000 173.054 > 97 120 Yb 0.83333333333333 0.75000000000000 0.75000000000000 173.054 > 97 121 Yb 0.00000000000000 0.00000000000000 0.12500000000000 173.054 > 121 122 Yb 0.33333333333333 0.00000000000000 0.12500000000000 173.054 > 121 123 Yb 0.66666666666667 0.00000000000000 0.12500000000000 173.054 > 121 124 Yb 0.00000000000000 0.50000000000000 0.12500000000000 173.054 > 121 125 Yb 0.33333333333333 0.50000000000000 0.12500000000000 173.054 > 121 126 Yb 0.66666666666667 0.50000000000000 0.12500000000000 173.054 > 121 127 Yb 0.00000000000000 0.00000000000000 0.37500000000000 173.054 > 121 128 Yb 0.33333333333333 0.00000000000000 0.37500000000000 173.054 > 121 129 Yb 0.66666666666667 0.00000000000000 0.37500000000000 173.054 > 121 130 Yb 0.00000000000000 0.50000000000000 0.37500000000000 173.054 > 121 131 Yb 0.33333333333333 0.50000000000000 0.37500000000000 173.054 > 121 132 Yb 0.66666666666667 0.50000000000000 0.37500000000000 173.054 > 121 133 Yb 0.00000000000000 0.00000000000000 0.62500000000000 173.054 > 121 134 Yb 0.33333333333333 0.00000000000000 0.62500000000000 173.054 > 121 135 Yb 0.66666666666667 0.00000000000000 0.62500000000000 173.054 > 121 136 Yb 0.00000000000000 0.50000000000000 0.62500000000000 173.054 > 121 137 Yb 0.33333333333333 0.50000000000000 0.62500000000000 173.054 > 121 138 Yb 0.66666666666667 0.50000000000000 0.62500000000000 173.054 > 121 139 Yb 0.00000000000000 0.00000000000000 0.87500000000000 173.054 > 121 140 Yb 0.33333333333333 0.00000000000000 0.87500000000000 173.054 > 121 141 Yb 0.66666666666667 0.00000000000000 0.87500000000000 173.054 > 121 142 Yb 0.00000000000000 0.50000000000000 0.87500000000000 173.054 > 121 143 Yb 0.33333333333333 0.50000000000000 0.87500000000000 173.054 > 121 144 Yb 0.66666666666667 0.50000000000000 0.87500000000000 173.054 > 121----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.3683717 0.0000000 0.0000000 0.0000000 3.4059233 0.0000000 0.0000000 0.0000000 3.4700750-------------------------- Born effective charges -------------------------- 1 Br -1.1529468 -0.5964096 0.0000000 -0.6090276 -1.2065113 0.0000000 0.0000000 0.0000000 -1.3047133 2 Br -1.1529468 -0.5964096 0.0000000 -0.6090276 -1.2065113 0.0000000 0.0000000 0.0000000 -1.3047133 3 Br -1.1529468 0.5964096 0.0000000 0.6090276 -1.2065113 0.0000000 0.0000000 0.0000000 -1.3047133 4 Br -1.1529468 0.5964096 0.0000000 0.6090276 -1.2065113 0.0000000 0.0000000 0.0000000 -1.3047133 5 Yb 2.3058936 -0.3014813 0.0000000 -0.0835013 2.4130227 0.0000000 0.0000000 0.0000000 2.6094265 6 Yb 2.3058936 0.3014813 0.0000000 0.0835013 2.4130227 0.0000000 0.0000000 0.0000000 2.6094265----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 97, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000000 (xyx) -0.00000000 (xyx) -0.00000000 (xxy)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:12:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:12:23]-------------------------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): [3 2 4]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pnnm (58)------------------------------ primitive cell ------------------------------Lattice vectors: a 6.442160100000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.769233779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 4.222776199999999Atomic positions (fractional): 1 Br 0.26068159790207 0.33931068286516 0.50000000000000 79.904 2 Br 0.73931840209793 0.66068931713484 0.50000000000000 79.904 3 Br 0.23931840209794 0.83931068286516 0.00000000000000 79.904 4 Br 0.76068159790207 0.16068931713484 0.00000000000000 79.904 5 Yb 0.50000000000000 0.50000000000000 0.00000000000000 173.054 6 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054-------------------------------- supercell ---------------------------------Lattice vectors: a 19.326480300000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.538467559999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.891104799999997Atomic positions (fractional): 1 Br 0.08689386596736 0.16965534143258 0.12500000000000 79.904 > 1 2 Br 0.42022719930069 0.16965534143258 0.12500000000000 79.904 > 1 3 Br 0.75356053263402 0.16965534143258 0.12500000000000 79.904 > 1 4 Br 0.08689386596736 0.66965534143258 0.12500000000000 79.904 > 1 5 Br 0.42022719930069 0.66965534143258 0.12500000000000 79.904 > 1 6 Br 0.75356053263402 0.66965534143258 0.12500000000000 79.904 > 1 7 Br 0.08689386596736 0.16965534143258 0.37500000000000 79.904 > 1 8 Br 0.42022719930069 0.16965534143258 0.37500000000000 79.904 > 1 9 Br 0.75356053263402 0.16965534143258 0.37500000000000 79.904 > 1 10 Br 0.08689386596736 0.66965534143258 0.37500000000000 79.904 > 1 11 Br 0.42022719930069 0.66965534143258 0.37500000000000 79.904 > 1 12 Br 0.75356053263402 0.66965534143258 0.37500000000000 79.904 > 1 13 Br 0.08689386596736 0.16965534143258 0.62500000000000 79.904 > 1 14 Br 0.42022719930069 0.16965534143258 0.62500000000000 79.904 > 1 15 Br 0.75356053263402 0.16965534143258 0.62500000000000 79.904 > 1 16 Br 0.08689386596736 0.66965534143258 0.62500000000000 79.904 > 1 17 Br 0.42022719930069 0.66965534143258 0.62500000000000 79.904 > 1 18 Br 0.75356053263402 0.66965534143258 0.62500000000000 79.904 > 1 19 Br 0.08689386596736 0.16965534143258 0.87500000000000 79.904 > 1 20 Br 0.42022719930069 0.16965534143258 0.87500000000000 79.904 > 1 21 Br 0.75356053263402 0.16965534143258 0.87500000000000 79.904 > 1 22 Br 0.08689386596736 0.66965534143258 0.87500000000000 79.904 > 1 23 Br 0.42022719930069 0.66965534143258 0.87500000000000 79.904 > 1 24 Br 0.75356053263402 0.66965534143258 0.87500000000000 79.904 > 1 25 Br 0.24643946736598 0.33034465856742 0.12500000000000 79.904 > 25 26 Br 0.57977280069931 0.33034465856742 0.12500000000000 79.904 > 25 27 Br 0.91310613403264 0.33034465856742 0.12500000000000 79.904 > 25 28 Br 0.24643946736598 0.83034465856742 0.12500000000000 79.904 > 25 29 Br 0.57977280069931 0.83034465856742 0.12500000000000 79.904 > 25 30 Br 0.91310613403264 0.83034465856742 0.12500000000000 79.904 > 25 31 Br 0.24643946736598 0.33034465856742 0.37500000000000 79.904 > 25 32 Br 0.57977280069931 0.33034465856742 0.37500000000000 79.904 > 25 33 Br 0.91310613403264 0.33034465856742 0.37500000000000 79.904 > 25 34 Br 0.24643946736598 0.83034465856742 0.37500000000000 79.904 > 25 35 Br 0.57977280069931 0.83034465856742 0.37500000000000 79.904 > 25 36 Br 0.91310613403264 0.83034465856742 0.37500000000000 79.904 > 25 37 Br 0.24643946736598 0.33034465856742 0.62500000000000 79.904 > 25 38 Br 0.57977280069931 0.33034465856742 0.62500000000000 79.904 > 25 39 Br 0.91310613403264 0.33034465856742 0.62500000000000 79.904 > 25 40 Br 0.24643946736598 0.83034465856742 0.62500000000000 79.904 > 25 41 Br 0.57977280069931 0.83034465856742 0.62500000000000 79.904 > 25 42 Br 0.91310613403264 0.83034465856742 0.62500000000000 79.904 > 25 43 Br 0.24643946736598 0.33034465856742 0.87500000000000 79.904 > 25 44 Br 0.57977280069931 0.33034465856742 0.87500000000000 79.904 > 25 45 Br 0.91310613403264 0.33034465856742 0.87500000000000 79.904 > 25 46 Br 0.24643946736598 0.83034465856742 0.87500000000000 79.904 > 25 47 Br 0.57977280069931 0.83034465856742 0.87500000000000 79.904 > 25 48 Br 0.91310613403264 0.83034465856742 0.87500000000000 79.904 > 25 49 Br 0.07977280069931 0.41965534143258 0.00000000000000 79.904 > 49 50 Br 0.41310613403265 0.41965534143258 0.00000000000000 79.904 > 49 51 Br 0.74643946736598 0.41965534143258 0.00000000000000 79.904 > 49 52 Br 0.07977280069931 0.91965534143258 0.00000000000000 79.904 > 49 53 Br 0.41310613403265 0.91965534143258 0.00000000000000 79.904 > 49 54 Br 0.74643946736598 0.91965534143258 0.00000000000000 79.904 > 49 55 Br 0.07977280069931 0.41965534143258 0.25000000000000 79.904 > 49 56 Br 0.41310613403265 0.41965534143258 0.25000000000000 79.904 > 49 57 Br 0.74643946736598 0.41965534143258 0.25000000000000 79.904 > 49 58 Br 0.07977280069931 0.91965534143258 0.25000000000000 79.904 > 49 59 Br 0.41310613403265 0.91965534143258 0.25000000000000 79.904 > 49 60 Br 0.74643946736598 0.91965534143258 0.25000000000000 79.904 > 49 61 Br 0.07977280069931 0.41965534143258 0.50000000000000 79.904 > 49 62 Br 0.41310613403265 0.41965534143258 0.50000000000000 79.904 > 49 63 Br 0.74643946736598 0.41965534143258 0.50000000000000 79.904 > 49 64 Br 0.07977280069931 0.91965534143258 0.50000000000000 79.904 > 49 65 Br 0.41310613403265 0.91965534143258 0.50000000000000 79.904 > 49 66 Br 0.74643946736598 0.91965534143258 0.50000000000000 79.904 > 49 67 Br 0.07977280069931 0.41965534143258 0.75000000000000 79.904 > 49 68 Br 0.41310613403265 0.41965534143258 0.75000000000000 79.904 > 49 69 Br 0.74643946736598 0.41965534143258 0.75000000000000 79.904 > 49 70 Br 0.07977280069931 0.91965534143258 0.75000000000000 79.904 > 49 71 Br 0.41310613403265 0.91965534143258 0.75000000000000 79.904 > 49 72 Br 0.74643946736598 0.91965534143258 0.75000000000000 79.904 > 49 73 Br 0.25356053263402 0.08034465856742 0.00000000000000 79.904 > 73 74 Br 0.58689386596736 0.08034465856742 0.00000000000000 79.904 > 73 75 Br 0.92022719930069 0.08034465856742 0.00000000000000 79.904 > 73 76 Br 0.25356053263402 0.58034465856742 0.00000000000000 79.904 > 73 77 Br 0.58689386596736 0.58034465856742 0.00000000000000 79.904 > 73 78 Br 0.92022719930069 0.58034465856742 0.00000000000000 79.904 > 73 79 Br 0.25356053263402 0.08034465856742 0.25000000000000 79.904 > 73 80 Br 0.58689386596736 0.08034465856742 0.25000000000000 79.904 > 73 81 Br 0.92022719930069 0.08034465856742 0.25000000000000 79.904 > 73 82 Br 0.25356053263402 0.58034465856742 0.25000000000000 79.904 > 73 83 Br 0.58689386596736 0.58034465856742 0.25000000000000 79.904 > 73 84 Br 0.92022719930069 0.58034465856742 0.25000000000000 79.904 > 73 85 Br 0.25356053263402 0.08034465856742 0.50000000000000 79.904 > 73 86 Br 0.58689386596736 0.08034465856742 0.50000000000000 79.904 > 73 87 Br 0.92022719930069 0.08034465856742 0.50000000000000 79.904 > 73 88 Br 0.25356053263402 0.58034465856742 0.50000000000000 79.904 > 73 89 Br 0.58689386596736 0.58034465856742 0.50000000000000 79.904 > 73 90 Br 0.92022719930069 0.58034465856742 0.50000000000000 79.904 > 73 91 Br 0.25356053263402 0.08034465856742 0.75000000000000 79.904 > 73 92 Br 0.58689386596736 0.08034465856742 0.75000000000000 79.904 > 73 93 Br 0.92022719930069 0.08034465856742 0.75000000000000 79.904 > 73 94 Br 0.25356053263402 0.58034465856742 0.75000000000000 79.904 > 73 95 Br 0.58689386596736 0.58034465856742 0.75000000000000 79.904 > 73 96 Br 0.92022719930069 0.58034465856742 0.75000000000000 79.904 > 73 97 Yb 0.16666666666667 0.25000000000000 0.00000000000000 173.054 > 97 98 Yb 0.50000000000000 0.25000000000000 0.00000000000000 173.054 > 97 99 Yb 0.83333333333333 0.25000000000000 0.00000000000000 173.054 > 97 100 Yb 0.16666666666667 0.75000000000000 0.00000000000000 173.054 > 97 101 Yb 0.50000000000000 0.75000000000000 0.00000000000000 173.054 > 97 102 Yb 0.83333333333333 0.75000000000000 0.00000000000000 173.054 > 97 103 Yb 0.16666666666667 0.25000000000000 0.25000000000000 173.054 > 97 104 Yb 0.50000000000000 0.25000000000000 0.25000000000000 173.054 > 97 105 Yb 0.83333333333333 0.25000000000000 0.25000000000000 173.054 > 97 106 Yb 0.16666666666667 0.75000000000000 0.25000000000000 173.054 > 97 107 Yb 0.50000000000000 0.75000000000000 0.25000000000000 173.054 > 97 108 Yb 0.83333333333333 0.75000000000000 0.25000000000000 173.054 > 97 109 Yb 0.16666666666667 0.25000000000000 0.50000000000000 173.054 > 97 110 Yb 0.50000000000000 0.25000000000000 0.50000000000000 173.054 > 97 111 Yb 0.83333333333333 0.25000000000000 0.50000000000000 173.054 > 97 112 Yb 0.16666666666667 0.75000000000000 0.50000000000000 173.054 > 97 113 Yb 0.50000000000000 0.75000000000000 0.50000000000000 173.054 > 97 114 Yb 0.83333333333333 0.75000000000000 0.50000000000000 173.054 > 97 115 Yb 0.16666666666667 0.25000000000000 0.75000000000000 173.054 > 97 116 Yb 0.50000000000000 0.25000000000000 0.75000000000000 173.054 > 97 117 Yb 0.83333333333333 0.25000000000000 0.75000000000000 173.054 > 97 118 Yb 0.16666666666667 0.75000000000000 0.75000000000000 173.054 > 97 119 Yb 0.50000000000000 0.75000000000000 0.75000000000000 173.054 > 97 120 Yb 0.83333333333333 0.75000000000000 0.75000000000000 173.054 > 97 121 Yb 0.00000000000000 0.00000000000000 0.12500000000000 173.054 > 121 122 Yb 0.33333333333333 0.00000000000000 0.12500000000000 173.054 > 121 123 Yb 0.66666666666667 0.00000000000000 0.12500000000000 173.054 > 121 124 Yb 0.00000000000000 0.50000000000000 0.12500000000000 173.054 > 121 125 Yb 0.33333333333333 0.50000000000000 0.12500000000000 173.054 > 121 126 Yb 0.66666666666667 0.50000000000000 0.12500000000000 173.054 > 121 127 Yb 0.00000000000000 0.00000000000000 0.37500000000000 173.054 > 121 128 Yb 0.33333333333333 0.00000000000000 0.37500000000000 173.054 > 121 129 Yb 0.66666666666667 0.00000000000000 0.37500000000000 173.054 > 121 130 Yb 0.00000000000000 0.50000000000000 0.37500000000000 173.054 > 121 131 Yb 0.33333333333333 0.50000000000000 0.37500000000000 173.054 > 121 132 Yb 0.66666666666667 0.50000000000000 0.37500000000000 173.054 > 121 133 Yb 0.00000000000000 0.00000000000000 0.62500000000000 173.054 > 121 134 Yb 0.33333333333333 0.00000000000000 0.62500000000000 173.054 > 121 135 Yb 0.66666666666667 0.00000000000000 0.62500000000000 173.054 > 121 136 Yb 0.00000000000000 0.50000000000000 0.62500000000000 173.054 > 121 137 Yb 0.33333333333333 0.50000000000000 0.62500000000000 173.054 > 121 138 Yb 0.66666666666667 0.50000000000000 0.62500000000000 173.054 > 121 139 Yb 0.00000000000000 0.00000000000000 0.87500000000000 173.054 > 121 140 Yb 0.33333333333333 0.00000000000000 0.87500000000000 173.054 > 121 141 Yb 0.66666666666667 0.00000000000000 0.87500000000000 173.054 > 121 142 Yb 0.00000000000000 0.50000000000000 0.87500000000000 173.054 > 121 143 Yb 0.33333333333333 0.50000000000000 0.87500000000000 173.054 > 121 144 Yb 0.66666666666667 0.50000000000000 0.87500000000000 173.054 > 121----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 3.3683717 0.0000000 0.0000000 0.0000000 3.4059233 0.0000000 0.0000000 0.0000000 3.4700750-------------------------- Born effective charges -------------------------- 1 Br -1.1529468 -0.5964096 0.0000000 -0.6090276 -1.2065113 0.0000000 0.0000000 0.0000000 -1.3047133 2 Br -1.1529468 -0.5964096 0.0000000 -0.6090276 -1.2065113 0.0000000 0.0000000 0.0000000 -1.3047133 3 Br -1.1529468 0.5964096 0.0000000 0.6090276 -1.2065113 0.0000000 0.0000000 0.0000000 -1.3047133 4 Br -1.1529468 0.5964096 0.0000000 0.6090276 -1.2065113 0.0000000 0.0000000 0.0000000 -1.3047133 5 Yb 2.3058936 -0.3014813 0.0000000 -0.0835013 2.4130227 0.0000000 0.0000000 0.0000000 2.6094265 6 Yb 2.3058936 0.3014813 0.0000000 0.0835013 2.4130227 0.0000000 0.0000000 0.0000000 2.6094265----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000000 (xyx) -0.00000000 (xyx) -0.00000000 (xxy)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 8 7 12 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.73, Number of G-points: 307, Lambda: 0.14Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/140) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.144 ( 0.000 0.000 0.000) 0.000 1.145 ( 0.000 0.000 0.000) 0.000 1.216 ( 0.000 0.000 0.000) 0.000 1.579 ( 0.000 0.000 0.000) 0.000 2.173 ( 0.000 0.000 0.000) 0.000 3.060 ( 0.000 0.000 0.000) 0.000 3.173 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 3.706 ( 0.000 0.000 0.000) 0.000 3.889 ( 0.000 0.000 0.000) 0.000 4.232 ( 0.000 0.000 0.000) 0.000 4.298 ( 0.000 0.000 0.000) 0.000 4.393 ( 0.000 0.000 0.000) 0.000 4.866 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/140) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.236 ( 11.984 0.000 0.000) 11.984 0.425 ( 20.503 0.000 0.000) 20.503 0.431 ( 20.720 0.000 0.000) 20.720 1.126 ( -1.958 0.000 0.000) 1.958 1.144 ( 0.625 0.000 0.000) 0.625 1.240 ( 2.722 0.000 0.000) 2.722 1.907 ( 3.907 0.000 0.000) 3.907 2.155 ( -1.800 0.000 0.000) 1.800 2.985 ( -7.626 0.000 0.000) 7.626 3.108 ( -6.533 0.000 0.000) 6.533 3.203 ( 0.030 0.000 0.000) 0.030 3.230 ( -0.261 0.000 0.000) 0.261 3.714 ( 0.865 0.000 0.000) 0.865 3.883 ( -0.584 0.000 0.000) 0.584 4.253 ( 2.038 0.000 0.000) 2.038 4.305 ( 0.703 0.000 0.000) 0.703 4.895 ( 2.836 0.000 0.000) 2.836 5.348 ( -1.555 0.000 0.000) 1.555======================= Grid point 2 (3/140) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.461 ( 11.112 0.000 0.000) 11.112 0.754 ( 11.077 0.000 0.000) 11.077 0.755 ( 12.328 0.000 0.000) 12.328 1.069 ( -3.963 0.000 0.000) 3.963 1.216 ( 8.237 0.000 0.000) 8.237 1.345 ( 8.805 0.000 0.000) 8.805 2.013 ( 6.908 0.000 0.000) 6.908 2.108 ( -2.802 0.000 0.000) 2.802 2.780 ( -13.048 0.000 0.000) 13.048 2.930 ( -11.460 0.000 0.000) 11.460 3.204 ( 0.074 0.000 0.000) 0.074 3.224 ( -0.388 0.000 0.000) 0.388 3.738 ( 1.512 0.000 0.000) 1.512 3.867 ( -1.127 0.000 0.000) 1.127 4.299 ( 2.357 0.000 0.000) 2.357 4.323 ( 1.060 0.000 0.000) 1.060 4.968 ( 4.483 0.000 0.000) 4.483 5.304 ( -2.895 0.000 0.000) 2.895======================= Grid point 3 (4/140) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.664 ( 9.735 0.000 0.000) 9.735 0.871 ( 2.795 0.000 0.000) 2.795 0.893 ( 2.793 0.000 0.000) 2.793 0.972 ( -6.000 0.000 0.000) 6.000 1.441 ( 12.602 0.000 0.000) 12.602 1.558 ( 10.572 0.000 0.000) 10.572 2.070 ( 0.379 0.000 0.000) 0.379 2.176 ( 10.026 0.000 0.000) 10.026 2.497 ( -15.660 0.000 0.000) 15.660 2.679 ( -13.969 0.000 0.000) 13.969 3.206 ( 0.149 0.000 0.000) 0.149 3.216 ( -0.363 0.000 0.000) 0.363 3.771 ( 1.833 0.000 0.000) 1.833 3.840 ( -1.570 0.000 0.000) 1.570 4.336 ( 1.377 0.000 0.000) 1.377 4.343 ( 0.812 0.000 0.000) 0.812 5.061 ( 4.913 0.000 0.000) 4.913 5.237 ( -3.916 0.000 0.000) 3.916======================= Grid point 4 (5/140) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.837 ( -7.976 0.000 0.000) 7.976 0.837 ( 7.976 0.000 0.000) 7.976 0.905 ( -0.837 0.000 0.000) 0.837 0.905 ( 0.837 0.000 0.000) 0.837 1.625 ( -4.575 0.000 0.000) 4.575 1.625 ( 4.575 0.000 0.000) 4.575 2.200 ( -12.756 0.000 0.000) 12.756 2.200 ( 12.756 0.000 0.000) 12.756 2.409 ( -13.136 0.000 0.000) 13.136 2.409 ( 13.136 0.000 0.000) 13.136 3.210 ( -0.257 0.000 0.000) 0.257 3.210 ( 0.257 0.000 0.000) 0.257 3.807 ( -1.832 0.000 0.000) 1.832 3.807 ( 1.832 0.000 0.000) 1.832 4.350 ( -0.094 0.000 0.000) 0.094 4.350 ( 0.094 0.000 0.000) 0.094 5.154 ( -4.614 0.000 0.000) 4.614 5.154 ( 4.614 0.000 0.000) 4.614======================= Grid point 9 (6/140) =======================q-point: ( 0.00 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.294 ( 0.000 13.525 0.000) 13.525 0.455 ( 0.000 20.313 0.000) 20.313 0.519 ( 0.000 23.480 0.000) 23.480 1.126 ( 0.000 -1.874 0.000) 1.874 1.147 ( 0.000 0.582 0.000) 0.582 1.540 ( 0.000 7.691 0.000) 7.691 1.599 ( 0.000 1.842 0.000) 1.842 2.155 ( 0.000 -1.498 0.000) 1.498 2.985 ( 0.000 -6.949 0.000) 6.949 3.204 ( 0.000 0.087 0.000) 0.087 3.205 ( 0.000 -8.678 0.000) 8.678 3.231 ( 0.000 -0.160 0.000) 0.160 3.718 ( 0.000 1.120 0.000) 1.120 3.883 ( 0.000 -0.597 0.000) 0.597 4.253 ( 0.000 1.813 0.000) 1.813 4.389 ( 0.000 -0.354 0.000) 0.354 4.899 ( 0.000 2.969 0.000) 2.969 5.297 ( 0.000 -1.391 0.000) 1.391======================= Grid point 10 (7/140) =======================q-point: ( 0.12 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.293 ( 2.896 10.542 0.000) 10.932 0.368 ( 6.760 9.958 0.000) 12.036 0.810 ( 14.444 16.917 0.000) 22.245 1.108 ( -1.853 -1.778 0.000) 2.568 1.147 ( 0.603 1.363 0.000) 1.490 1.358 ( -3.791 6.693 0.000) 7.692 1.861 ( 10.905 0.278 0.000) 10.908 2.151 ( 0.090 0.012 0.000) 0.091 2.827 ( -14.146 -11.544 0.000) 18.259 3.193 ( -0.968 0.957 0.000) 1.361 3.204 ( 0.020 0.083 0.000) 0.086 3.231 ( -0.051 0.023 0.000) 0.056 3.725 ( 0.700 0.970 0.000) 1.196 3.877 ( -0.566 -0.581 0.000) 0.811 4.256 ( 0.650 0.920 0.000) 1.127 4.375 ( -0.621 2.563 0.000) 2.637 4.910 ( 1.175 1.474 0.000) 1.886 5.286 ( -1.455 -3.734 0.000) 4.007======================= Grid point 11 (8/140) =======================q-point: ( 0.25 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 203Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.523 ( 8.647 5.366 0.000) 10.176 0.542 ( 16.714 -7.589 0.000) 18.356 0.988 ( 3.762 10.741 0.000) 11.380 1.054 ( -3.707 -1.449 0.000) 3.980 1.188 ( 3.738 -0.184 0.000) 3.743 1.403 ( 7.532 2.724 0.000) 8.009 1.977 ( 0.663 -2.747 0.000) 2.826 2.211 ( 7.423 8.331 0.000) 11.158 2.517 ( -16.791 -15.074 0.000) 22.564 3.126 ( -6.489 8.722 0.000) 10.871 3.205 ( 0.141 0.160 0.000) 0.213 3.229 ( -0.188 0.369 0.000) 0.414 3.744 ( 1.273 0.603 0.000) 1.409 3.861 ( -1.080 -0.520 0.000) 1.199 4.282 ( 1.890 -0.450 0.000) 1.943 4.370 ( -0.032 2.535 0.000) 2.535 4.946 ( 2.507 -1.866 0.000) 3.125 5.240 ( -3.154 -5.344 0.000) 6.205======================= Grid point 12 (9/140) =======================q-point: ( 0.38 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.690 ( 8.335 2.331 0.000) 8.655 0.816 ( 10.165 -3.629 0.000) 10.793 0.964 ( -5.511 -0.776 0.000) 5.566 1.002 ( -1.445 7.188 0.000) 7.332 1.325 ( 11.088 -7.134 0.000) 13.185 1.564 ( 6.671 -0.742 0.000) 6.713 1.938 ( -2.988 -6.190 0.000) 6.873 2.183 ( -15.536 -18.285 0.000) 23.994 2.427 ( 12.455 15.765 0.000) 20.091 2.945 ( -11.750 13.849 0.000) 18.162 3.210 ( 0.298 0.355 0.000) 0.463 3.224 ( -0.334 0.578 0.000) 0.668 3.773 ( 1.615 0.184 0.000) 1.626 3.836 ( -1.477 -0.390 0.000) 1.527 4.321 ( 1.916 -0.624 0.000) 2.015 4.367 ( -0.389 1.329 0.000) 1.385 5.007 ( 3.715 -4.834 0.000) 6.096 5.168 ( -4.096 -6.180 0.000) 7.414======================= Grid point 13 (10/140) =======================q-point: (-0.50 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.841 ( -7.133 0.407 0.000) 7.145 0.841 ( 7.133 0.407 0.000) 7.145 0.947 ( -4.316 3.134 0.000) 5.333 0.947 ( 4.316 3.134 0.000) 5.333 1.556 ( -9.026 -6.703 0.000) 11.242 1.556 ( 9.026 -6.703 0.000) 11.242 1.949 ( -6.559 -12.716 0.000) 14.308 1.949 ( 6.559 -12.716 0.000) 14.308 2.690 ( -13.900 16.286 0.000) 21.411 2.690 ( 13.900 16.286 0.000) 21.411 3.216 ( -0.382 0.548 0.000) 0.668 3.216 ( 0.382 0.548 0.000) 0.668 3.805 ( -1.677 -0.160 0.000) 1.684 3.805 ( 1.677 -0.160 0.000) 1.684 4.352 ( -1.229 0.125 0.000) 1.236 4.352 ( 1.229 0.125 0.000) 1.236 5.086 ( -4.296 -6.203 0.000) 7.545 5.086 ( 4.296 -6.203 0.000) 7.545======================= Grid point 18 (11/140) =======================q-point: ( 0.00 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.563 ( 0.000 11.769 0.000) 11.769 0.826 ( 0.000 14.033 0.000) 14.033 0.949 ( 0.000 15.084 0.000) 15.084 1.064 ( 0.000 -4.031 0.000) 4.031 1.193 ( 0.000 5.416 0.000) 5.416 1.647 ( 0.000 1.830 0.000) 1.830 1.759 ( 0.000 12.691 0.000) 12.691 2.133 ( 0.000 0.537 0.000) 0.537 2.780 ( 0.000 -11.968 0.000) 11.968 2.957 ( 0.000 -14.121 0.000) 14.121 3.207 ( 0.000 0.204 0.000) 0.204 3.226 ( 0.000 -0.290 0.000) 0.290 3.750 ( 0.000 1.849 0.000) 1.849 3.864 ( 0.000 -1.204 0.000) 1.204 4.296 ( 0.000 2.026 0.000) 2.026 4.378 ( 0.000 -0.670 0.000) 0.670 4.982 ( 0.000 4.643 0.000) 4.643 5.253 ( 0.000 -2.793 0.000) 2.793======================= Grid point 19 (12/140) =======================q-point: ( 0.12 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.590 ( 2.676 10.352 0.000) 10.692 0.652 ( -10.368 18.451 0.000) 21.165 1.050 ( -1.497 -3.799 0.000) 4.083 1.070 ( 5.636 5.821 0.000) 8.102 1.233 ( 4.068 7.982 0.000) 8.959 1.478 ( -8.294 4.925 0.000) 9.645 1.897 ( 4.259 0.688 0.000) 4.314 2.201 ( 6.565 4.835 0.000) 8.153 2.554 ( -14.613 -12.011 0.000) 18.915 3.111 ( 8.507 -8.142 0.000) 11.776 3.208 ( 0.114 0.281 0.000) 0.303 3.230 ( 0.288 -0.157 0.000) 0.328 3.753 ( 0.318 1.652 0.000) 1.682 3.859 ( -0.498 -1.158 0.000) 1.261 4.287 ( -0.518 1.891 0.000) 1.960 4.391 ( 0.875 -0.501 0.000) 1.008 4.958 ( -2.251 3.066 0.000) 3.804 5.209 ( -4.107 -3.724 0.000) 5.544======================= Grid point 20 (13/140) =======================q-point: ( 0.25 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 203Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.546 ( 1.582 9.040 0.000) 9.178 0.661 ( 4.420 7.067 0.000) 8.336 1.007 ( -2.893 -3.053 0.000) 4.206 1.149 ( 3.731 2.339 0.000) 4.403 1.257 ( -4.066 7.450 0.000) 8.487 1.435 ( 4.711 0.885 0.000) 4.793 1.900 ( -2.720 -4.531 0.000) 5.284 2.119 ( -15.951 -16.198 0.000) 22.734 2.519 ( 11.275 14.139 0.000) 18.084 3.212 ( 0.362 0.484 0.000) 0.605 3.218 ( 1.881 -0.440 0.000) 1.932 3.235 ( 0.197 0.156 0.000) 0.251 3.763 ( 0.671 1.125 0.000) 1.310 3.845 ( -0.916 -1.004 0.000) 1.359 4.288 ( 0.743 1.101 0.000) 1.328 4.400 ( -0.085 0.074 0.000) 0.113 4.909 ( -2.407 -1.127 0.000) 2.657 5.111 ( -5.602 -6.303 0.000) 8.432======================= Grid point 21 (14/140) =======================q-point: ( 0.38 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.706 ( 12.735 -4.899 0.000) 13.645 0.754 ( 5.064 3.493 0.000) 6.151 0.939 ( -4.065 -1.667 0.000) 4.393 1.139 ( -7.471 1.853 0.000) 7.697 1.243 ( 6.389 1.318 0.000) 6.524 1.535 ( 2.554 -0.990 0.000) 2.739 1.779 ( -10.595 -11.853 0.000) 15.898 1.853 ( -6.896 -9.193 0.000) 11.492 2.769 ( 13.150 15.887 0.000) 20.623 3.177 ( -5.884 7.441 0.000) 9.487 3.221 ( 0.510 0.672 0.000) 0.844 3.236 ( -0.123 0.495 0.000) 0.510 3.779 ( 1.007 0.438 0.000) 1.098 3.824 ( -1.172 -0.699 0.000) 1.365 4.316 ( 2.003 0.365 0.000) 2.036 4.388 ( -1.109 0.468 0.000) 1.204 4.882 ( 0.066 -6.082 0.000) 6.082 5.003 ( -5.289 -8.695 0.000) 10.177======================= Grid point 22 (15/140) =======================q-point: (-0.50 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.852 ( -4.856 0.500 0.000) 4.882 0.852 ( 4.856 0.500 0.000) 4.882 0.957 ( -11.648 -4.702 0.000) 12.561 0.957 ( 11.648 -4.702 0.000) 12.561 1.411 ( -10.744 -3.253 0.000) 11.226 1.411 ( 10.744 -3.253 0.000) 11.226 1.748 ( -4.583 -7.171 0.000) 8.510 1.748 ( 4.583 -7.171 0.000) 8.510 3.008 ( -11.011 13.122 0.000) 17.130 3.008 ( 11.011 13.122 0.000) 17.130 3.230 ( -0.420 0.694 0.000) 0.811 3.230 ( 0.420 0.694 0.000) 0.811 3.801 ( -1.203 -0.211 0.000) 1.221 3.801 ( 1.203 -0.211 0.000) 1.221 4.357 ( -2.012 0.432 0.000) 2.058 4.357 ( 2.012 0.432 0.000) 2.058 4.916 ( -3.346 -8.992 0.000) 9.594 4.916 ( 3.346 -8.992 0.000) 9.594======================= Grid point 27 (16/140) =======================q-point: ( 0.00 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.786 ( 0.000 9.282 0.000) 9.282 0.953 ( 0.000 -6.563 0.000) 6.563 1.031 ( 0.000 5.642 0.000) 5.642 1.083 ( 0.000 0.493 0.000) 0.493 1.417 ( 0.000 12.270 0.000) 12.270 1.616 ( 0.000 -5.694 0.000) 5.694 2.053 ( 0.000 14.139 0.000) 14.139 2.207 ( 0.000 3.703 0.000) 3.703 2.529 ( 0.000 -8.251 0.000) 8.251 2.644 ( 0.000 -14.175 0.000) 14.175 3.212 ( 0.000 0.313 0.000) 0.313 3.219 ( 0.000 -0.350 0.000) 0.350 3.792 ( 0.000 2.026 0.000) 2.026 3.833 ( 0.000 -1.742 0.000) 1.742 4.334 ( 0.000 1.513 0.000) 1.513 4.360 ( 0.000 -1.020 0.000) 1.020 5.084 ( 0.000 4.854 0.000) 4.854 5.180 ( 0.000 -4.065 0.000) 4.065======================= Grid point 28 (17/140) =======================q-point: ( 0.12 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.791 ( 0.497 8.512 0.000) 8.527 0.945 ( -0.776 -6.122 0.000) 6.171 0.974 ( -5.410 10.731 0.000) 12.018 1.099 ( 0.925 -1.916 0.000) 2.127 1.426 ( 0.978 8.850 0.000) 8.904 1.545 ( -6.634 -0.589 0.000) 6.660 1.915 ( -7.560 4.154 0.000) 8.626 2.115 ( -13.962 -12.309 0.000) 18.613 2.575 ( 12.080 12.781 0.000) 17.586 2.874 ( 13.798 -13.694 0.000) 19.440 3.215 ( 0.311 0.423 0.000) 0.525 3.224 ( 0.422 -0.370 0.000) 0.561 3.791 ( -0.071 1.869 0.000) 1.870 3.829 ( -0.345 -1.647 0.000) 1.683 4.329 ( -0.310 1.983 0.000) 2.008 4.367 ( 0.560 -1.575 0.000) 1.672 5.036 ( -4.807 4.114 0.000) 6.328 5.125 ( -5.376 -4.213 0.000) 6.830======================= Grid point 29 (18/140) =======================q-point: ( 0.25 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 203Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.805 ( 0.991 6.391 0.000) 6.467 0.836 ( -7.897 15.521 0.000) 17.415 0.924 ( -1.388 -4.802 0.000) 4.999 1.098 ( -2.031 -7.626 0.000) 7.892 1.408 ( -5.502 5.481 0.000) 7.766 1.461 ( 2.304 0.901 0.000) 2.474 1.800 ( -5.138 -4.065 0.000) 6.552 1.824 ( -13.877 -8.842 0.000) 16.454 2.839 ( 13.402 14.871 0.000) 20.019 3.107 ( 9.637 -9.669 0.000) 13.652 3.224 ( 0.547 0.570 0.000) 0.790 3.234 ( 0.501 -0.291 0.000) 0.580 3.790 ( -0.023 1.409 0.000) 1.409 3.820 ( -0.577 -1.348 0.000) 1.466 4.327 ( 0.230 2.417 0.000) 2.428 4.377 ( 0.376 -1.989 0.000) 2.024 4.915 ( -7.003 1.942 0.000) 7.267 4.990 ( -7.997 -4.920 0.000) 9.389======================= Grid point 30 (19/140) =======================q-point: ( 0.38 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.726 ( -1.887 7.943 0.000) 8.164 0.829 ( 1.431 3.416 0.000) 3.703 0.893 ( -1.714 -2.638 0.000) 3.146 0.980 ( -9.683 -13.181 0.000) 16.355 1.372 ( 1.890 7.417 0.000) 7.654 1.523 ( 3.662 -5.581 0.000) 6.675 1.598 ( -8.822 1.521 0.000) 8.952 1.708 ( -4.798 -6.326 0.000) 7.940 3.069 ( 9.977 11.789 0.000) 15.444 3.230 ( 2.814 -2.758 0.000) 3.940 3.235 ( 0.510 0.549 0.000) 0.749 3.241 ( 0.240 -0.028 0.000) 0.242 3.791 ( 0.178 0.706 0.000) 0.728 3.808 ( -0.611 -0.824 0.000) 1.025 4.342 ( 1.322 2.010 0.000) 2.406 4.381 ( -0.002 -1.212 0.000) 1.212 4.792 ( -4.901 -1.534 0.000) 5.135 4.839 ( -6.799 -5.813 0.000) 8.945======================= Grid point 31 (20/140) =======================q-point: (-0.50 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.790 ( -7.975 -6.833 0.000) 10.502 0.790 ( 7.975 -6.833 0.000) 10.502 0.860 ( -1.711 0.220 0.000) 1.725 0.860 ( 1.711 0.220 0.000) 1.725 1.452 ( -5.752 4.581 0.000) 7.353 1.452 ( 5.752 4.581 0.000) 7.353 1.614 ( -4.765 -5.468 0.000) 7.253 1.614 ( 4.765 -5.468 0.000) 7.253 3.213 ( -4.467 5.475 0.000) 7.066 3.213 ( 4.467 5.475 0.000) 7.066 3.242 ( -0.186 0.313 0.000) 0.364 3.242 ( 0.186 0.313 0.000) 0.364 3.798 ( -0.443 -0.099 0.000) 0.453 3.798 ( 0.443 -0.099 0.000) 0.453 4.370 ( -1.217 0.660 0.000) 1.385 4.370 ( 1.217 0.660 0.000) 1.385 4.754 ( -1.399 -5.021 0.000) 5.212 4.754 ( 1.399 -5.021 0.000) 5.212======================= Grid point 63 (21/140) =======================q-point: ( 0.00 0.00 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.242 ( 0.000 0.000 12.199) 12.199 0.271 ( 0.000 0.000 13.615) 13.615 0.520 ( 0.000 0.000 24.752) 24.752 1.193 ( 0.000 0.000 5.406) 5.406 1.201 ( 0.000 0.000 -1.440) 1.440 1.286 ( 0.000 0.000 13.185) 13.185 1.566 ( 0.000 0.000 -1.334) 1.334 2.163 ( 0.000 0.000 -0.942) 0.942 2.951 ( 0.000 0.000 -8.440) 8.440 3.049 ( 0.000 0.000 -7.562) 7.562 3.315 ( 0.000 0.000 6.243) 6.243 3.327 ( 0.000 0.000 6.793) 6.793 3.897 ( 0.000 0.000 0.642) 0.642 4.213 ( 0.000 0.000 -1.833) 1.833 4.279 ( 0.000 0.000 -1.839) 1.839 4.372 ( 0.000 0.000 -2.011) 2.011 4.850 ( 0.000 0.000 -1.530) 1.530 4.995 ( 0.000 0.000 -1.323) 1.323======================= Grid point 64 (22/140) =======================q-point: ( 0.12 0.00 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.372 ( 9.899 0.000 8.580) 13.099 0.485 ( 15.990 0.000 5.935) 17.056 0.647 ( 11.269 0.000 18.112) 21.331 1.185 ( 0.340 0.000 5.090) 5.102 1.221 ( 2.212 0.000 -1.549) 2.701 1.270 ( -1.535 0.000 13.009) 13.099 1.743 ( 11.520 0.000 -7.835) 13.932 2.147 ( -1.592 0.000 -0.729) 1.751 2.891 ( -6.320 0.000 -7.431) 9.755 3.007 ( -4.491 0.000 -7.135) 8.431 3.295 ( -1.631 0.000 6.224) 6.434 3.318 ( -0.741 0.000 6.249) 6.292 3.893 ( -0.398 0.000 0.827) 0.918 3.982 ( -13.314 0.000 10.038) 16.674 4.287 ( 0.813 0.000 -1.750) 1.930 4.305 ( 0.301 0.000 5.253) 5.262 4.875 ( 2.434 0.000 -1.923) 3.102 5.157 ( 5.683 0.000 -12.348) 13.593======================= Grid point 65 (23/140) =======================q-point: ( 0.25 0.00 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.570 ( 10.140 0.000 7.821) 12.806 0.759 ( 10.502 0.000 1.480) 10.606 0.850 ( 7.390 0.000 8.854) 11.533 1.213 ( -3.519 0.000 11.748) 12.264 1.253 ( 7.766 0.000 4.817) 9.138 1.323 ( 8.024 0.000 -1.429) 8.150 1.942 ( 9.672 0.000 -5.507) 11.130 2.106 ( -2.293 0.000 0.003) 2.293 2.712 ( -11.657 0.000 -5.658) 12.957 2.868 ( -9.780 0.000 -5.348) 11.147 3.267 ( -1.021 0.000 5.444) 5.539 3.300 ( -1.138 0.000 5.884) 5.993 3.842 ( -2.897 0.000 7.405) 7.952 3.881 ( -0.826 0.000 1.282) 1.525 4.308 ( 1.292 0.000 -1.436) 1.932 4.326 ( 1.300 0.000 2.910) 3.187 4.938 ( 3.831 0.000 -2.944) 4.832 5.193 ( -0.654 0.000 -9.884) 9.905======================= Grid point 66 (24/140) =======================q-point: ( 0.38 0.00 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.751 ( 8.104 0.000 6.819) 10.592 0.873 ( 1.927 0.000 0.624) 2.026 0.936 ( 3.073 0.000 6.184) 6.906 1.125 ( -5.330 0.000 11.611) 12.776 1.453 ( 10.636 0.000 1.721) 10.775 1.519 ( 9.771 0.000 -3.787) 10.479 2.080 ( 0.829 0.000 1.178) 1.440 2.141 ( 11.159 0.000 -3.168) 11.600 2.456 ( -14.172 0.000 -3.402) 14.574 2.641 ( -13.090 0.000 -3.409) 13.527 3.257 ( -0.137 0.000 4.705) 4.707 3.277 ( -1.094 0.000 5.310) 5.422 3.823 ( 0.307 0.000 4.328) 4.339 3.862 ( -1.146 0.000 1.907) 2.225 4.333 ( 1.153 0.000 -0.862) 1.440 4.346 ( 0.667 0.000 1.165) 1.342 5.017 ( 4.132 0.000 -4.313) 5.973 5.157 ( -2.736 0.000 -7.631) 8.107======================= Grid point 67 (25/140) =======================q-point: (-0.50 0.00 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.861 ( -2.943 0.000 2.671) 3.974 0.861 ( 2.943 0.000 2.671) 3.974 1.016 ( -5.424 0.000 9.519) 10.956 1.016 ( 5.424 0.000 9.519) 10.956 1.597 ( -2.720 0.000 -2.598) 3.762 1.597 ( 2.720 0.000 -2.598) 3.762 2.196 ( -11.194 0.000 -0.168) 11.196 2.196 ( 11.194 0.000 -0.168) 11.196 2.380 ( -13.324 0.000 -2.527) 13.562 2.380 ( 13.324 0.000 -2.527) 13.562 3.261 ( -0.559 0.000 4.704) 4.737 3.261 ( 0.559 0.000 4.704) 4.737 3.839 ( -1.133 0.000 2.791) 3.013 3.839 ( 1.133 0.000 2.791) 3.013 4.349 ( -0.378 0.000 -0.031) 0.379 4.349 ( 0.378 0.000 -0.031) 0.379 5.094 ( -3.715 0.000 -5.866) 6.944 5.094 ( 3.715 0.000 -5.866) 6.944======================= Grid point 72 (26/140) =======================q-point: ( 0.00 0.14 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 210Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.396 ( 0.000 10.617 8.205) 13.418 0.500 ( 0.000 16.924 4.530) 17.520 0.702 ( 0.000 13.457 14.870) 20.055 1.164 ( 0.000 1.682 2.325) 2.870 1.269 ( 0.000 -1.666 13.203) 13.308 1.465 ( 0.000 13.819 -2.624) 14.066 1.583 ( 0.000 1.624 -1.596) 2.277 2.139 ( 0.000 -2.075 -1.549) 2.589 2.897 ( 0.000 -5.083 -7.143) 8.767 2.982 ( 0.000 -6.214 -9.614) 11.448 3.308 ( 0.000 -0.525 4.668) 4.698 3.311 ( 0.000 -1.231 6.387) 6.504 3.894 ( 0.000 -0.279 1.003) 1.041 3.937 ( 0.000 -9.791 7.711) 12.463 4.321 ( 0.000 0.914 5.626) 5.700 4.370 ( 0.000 -0.156 -1.824) 1.831 4.878 ( 0.000 2.468 -2.080) 3.228 5.137 ( 0.000 4.455 -10.805) 11.688======================= Grid point 73 (27/140) =======================q-point: ( 0.12 0.14 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.381 ( 4.040 5.686 8.111) 10.698 0.548 ( 5.605 8.172 11.823) 15.427 0.856 ( 10.300 12.467 5.822) 17.188 1.162 ( 0.175 1.340 2.279) 2.650 1.256 ( -1.453 -0.952 12.805) 12.922 1.361 ( -2.694 6.966 1.203) 7.565 1.789 ( 11.959 4.474 -5.073) 13.739 2.134 ( -0.087 -0.769 -1.522) 1.708 2.732 ( -12.286 -10.884 -6.490) 17.650 3.042 ( 1.784 0.010 -8.488) 8.673 3.290 ( -0.869 -0.540 5.014) 5.118 3.331 ( 0.500 0.359 6.347) 6.377 3.860 ( -3.452 -3.503 4.185) 6.458 3.908 ( -1.305 -1.832 5.102) 5.576 4.306 ( -0.869 0.387 4.413) 4.514 4.356 ( -0.453 2.704 -1.424) 3.090 4.885 ( 0.921 1.100 -2.506) 2.887 5.159 ( 0.864 -0.431 -10.096) 10.142======================= Grid point 74 (28/140) =======================q-point: ( 0.25 0.14 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.568 ( 11.956 -2.176 4.875) 13.094 0.700 ( 9.694 1.392 11.617) 15.194 0.989 ( 2.776 8.300 2.068) 8.993 1.183 ( 1.606 -2.080 5.023) 5.669 1.214 ( -1.761 0.453 7.997) 8.201 1.404 ( 6.286 3.023 0.889) 7.032 1.946 ( 2.842 -1.090 -2.748) 4.100 2.182 ( 6.590 6.963 -2.540) 9.918 2.465 ( -14.552 -13.970 -3.714) 20.511 3.022 ( -4.117 6.180 -7.412) 10.492 3.273 ( -0.790 0.141 5.189) 5.251 3.320 ( -1.393 1.984 6.502) 6.940 3.813 ( -1.011 -1.621 4.154) 4.573 3.886 ( -1.138 -0.081 3.076) 3.280 4.306 ( 0.747 -0.147 1.900) 2.047 4.355 ( 0.157 1.968 -0.841) 2.146 4.915 ( 2.126 -1.876 -3.116) 4.214 5.149 ( -1.767 -3.847 -8.211) 9.238======================= Grid point 75 (29/140) =======================q-point: ( 0.38 0.14 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.768 ( 8.383 0.748 5.319) 9.956 0.880 ( 6.869 0.286 6.499) 9.461 0.994 ( -0.994 4.519 3.403) 5.744 1.128 ( -4.538 0.646 11.011) 11.927 1.320 ( 10.352 -7.551 -0.060) 12.814 1.535 ( 5.269 -0.742 -2.437) 5.852 1.936 ( -1.874 -6.105 -0.070) 6.387 2.158 ( -13.617 -17.363 -2.087) 22.164 2.401 ( 11.836 15.083 -2.123) 19.289 2.881 ( -10.094 12.116 -5.556) 16.720 3.264 ( -0.060 0.603 4.942) 4.978 3.291 ( -1.353 1.468 5.766) 6.102 3.814 ( 0.808 -0.678 3.078) 3.254 3.862 ( -1.336 -0.111 2.648) 2.968 4.327 ( 1.203 -0.442 0.392) 1.341 4.357 ( -0.122 0.713 -0.644) 0.968 4.967 ( 3.130 -4.430 -3.965) 6.719 5.099 ( -3.162 -5.236 -6.538) 8.953======================= Grid point 76 (30/140) =======================q-point: (-0.50 0.14 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 210Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.894 ( -4.397 2.343 3.806) 6.270 0.894 ( 4.397 2.343 3.806) 6.270 1.034 ( -4.782 1.651 8.678) 10.045 1.034 ( 4.782 1.651 8.678) 10.045 1.526 ( -7.515 -6.660 -2.718) 10.403 1.526 ( 7.515 -6.660 -2.718) 10.403 1.952 ( -5.578 -12.353 0.600) 13.567 1.952 ( 5.578 -12.353 0.600) 13.567 2.651 ( -12.970 15.279 -3.613) 20.365 2.651 ( 12.970 15.279 -3.613) 20.365 3.271 ( -0.726 0.949 5.013) 5.153 3.271 ( 0.726 0.949 5.013) 5.153 3.836 ( -1.336 -0.303 2.667) 2.999 3.836 ( 1.336 -0.303 2.667) 2.999 4.347 ( -0.819 -0.132 -0.337) 0.896 4.347 ( 0.819 -0.132 -0.337) 0.896 5.033 ( -3.547 -5.520 -5.131) 8.330 5.033 ( 3.547 -5.520 -5.131) 8.330======================= Grid point 81 (31/140) =======================q-point: ( 0.00 0.29 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 210Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.643 ( 0.000 11.584 6.465) 13.266 0.817 ( 0.000 11.664 0.502) 11.675 0.968 ( 0.000 9.833 1.599) 9.962 1.217 ( 0.000 -3.175 13.023) 13.404 1.249 ( 0.000 6.979 5.601) 8.949 1.628 ( 0.000 2.051 -1.776) 2.713 1.754 ( 0.000 13.978 0.248) 13.980 2.095 ( 0.000 -1.067 -3.662) 3.815 2.738 ( 0.000 -9.699 -3.541) 10.325 2.797 ( 0.000 -10.932 -10.594) 15.223 3.286 ( 0.000 -0.946 5.410) 5.492 3.294 ( 0.000 -0.738 5.250) 5.301 3.836 ( 0.000 -1.464 5.691) 5.876 3.883 ( 0.000 -0.835 1.698) 1.893 4.338 ( 0.000 0.701 4.130) 4.190 4.366 ( 0.000 -0.246 -1.179) 1.205 4.948 ( 0.000 3.950 -3.365) 5.190 5.162 ( 0.000 -1.071 -8.315) 8.384======================= Grid point 82 (32/140) =======================q-point: ( 0.12 0.29 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.618 ( -3.626 13.400 3.122) 14.228 0.756 ( -0.812 10.456 8.056) 13.224 1.050 ( 4.881 4.880 0.349) 6.911 1.184 ( -2.112 -1.676 9.669) 10.038 1.290 ( 2.743 6.502 6.255) 9.430 1.480 ( -7.529 4.780 0.662) 8.943 1.877 ( 4.097 1.599 -1.666) 4.703 2.154 ( 5.495 2.798 -4.500) 7.634 2.498 ( -12.526 -9.034 -3.884) 15.924 2.982 ( 8.198 -5.881 -8.350) 13.097 3.278 ( -0.315 -0.390 5.129) 5.153 3.318 ( 1.880 -1.287 5.954) 6.374 3.818 ( -1.399 -0.380 4.014) 4.267 3.884 ( -0.118 -1.068 2.741) 2.944 4.319 ( -1.086 0.855 2.865) 3.181 4.379 ( 0.563 -0.122 -0.857) 1.032 4.924 ( -2.148 2.591 -3.399) 4.783 5.129 ( -3.172 -2.343 -7.347) 8.338======================= Grid point 83 (33/140) =======================q-point: ( 0.25 0.29 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.583 ( 2.754 6.360 3.855) 7.931 0.804 ( 4.444 6.439 11.318) 13.759 1.100 ( -1.009 0.080 6.554) 6.632 1.165 ( 1.632 0.110 2.745) 3.196 1.283 ( -4.254 6.575 3.448) 8.557 1.438 ( 3.325 1.117 0.809) 3.599 1.883 ( -2.255 -4.514 -1.580) 5.287 2.076 ( -13.901 -14.972 -3.441) 20.718 2.487 ( 10.674 13.348 -2.582) 17.285 3.081 ( 2.102 -0.304 -7.748) 8.034 3.276 ( 0.051 0.301 5.140) 5.149 3.351 ( 0.835 0.049 6.240) 6.296 3.797 ( -0.496 0.229 2.024) 2.096 3.875 ( -0.842 -0.952 3.266) 3.505 4.308 ( 0.055 0.523 1.823) 1.898 4.380 ( -0.394 0.155 -1.653) 1.706 4.878 ( -2.181 -1.103 -3.169) 4.002 5.050 ( -4.669 -5.124 -5.603) 8.914======================= Grid point 84 (34/140) =======================q-point: ( 0.38 0.29 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.728 ( 10.496 -3.660 2.662) 11.430 0.905 ( 5.604 2.572 11.969) 13.464 1.040 ( -4.093 -0.929 7.811) 8.867 1.177 ( -5.639 -0.003 4.618) 7.288 1.243 ( 5.276 2.846 0.674) 6.032 1.502 ( 0.635 -1.060 -3.072) 3.311 1.794 ( -8.812 -11.169 1.875) 14.350 1.832 ( -5.907 -9.004 -1.684) 10.899 2.724 ( 12.266 14.644 -4.111) 19.540 3.067 ( -3.658 5.164 -7.192) 9.580 3.282 ( 0.639 1.163 5.353) 5.515 3.338 ( -1.792 2.516 6.502) 7.198 3.802 ( 0.928 -0.281 1.509) 1.793 3.853 ( -1.307 -0.747 2.948) 3.310 4.321 ( 1.090 0.021 0.342) 1.143 4.367 ( -0.916 0.112 -1.900) 2.112 4.855 ( 0.027 -5.363 -2.835) 6.067 4.958 ( -4.546 -7.462 -4.130) 9.664======================= Grid point 85 (35/140) =======================q-point: (-0.50 0.29 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 210Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.913 ( -7.066 -1.945 3.381) 8.071 0.913 ( 7.066 -1.945 3.381) 8.071 1.050 ( -6.692 -1.527 10.215) 12.307 1.050 ( 6.692 -1.527 10.215) 12.307 1.390 ( -9.265 -2.459 -1.836) 9.760 1.390 ( 9.265 -2.459 -1.836) 9.760 1.749 ( -3.081 -7.537 0.571) 8.163 1.749 ( 3.081 -7.537 0.571) 8.163 2.938 ( -9.319 11.188 -5.850) 15.692 2.938 ( 9.319 11.188 -5.850) 15.692 3.303 ( -1.540 2.127 6.015) 6.563 3.303 ( 1.540 2.127 6.015) 6.563 3.826 ( -1.421 -0.586 2.182) 2.669 3.826 ( 1.421 -0.586 2.182) 2.669 4.345 ( -1.289 -0.032 -1.149) 1.727 4.345 ( 1.289 -0.032 -1.149) 1.727 4.884 ( -2.860 -7.813 -3.125) 8.887 4.884 ( 2.860 -7.813 -3.125) 8.887======================= Grid point 90 (36/140) =======================q-point: ( 0.00 0.43 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 210Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.856 ( 0.000 8.157 6.013) 10.134 0.951 ( 0.000 0.503 0.883) 1.016 1.095 ( 0.000 3.152 0.851) 3.265 1.147 ( 0.000 -2.838 9.437) 9.855 1.444 ( 0.000 9.925 2.792) 10.310 1.610 ( 0.000 -4.783 -0.391) 4.799 2.042 ( 0.000 12.050 -1.004) 12.092 2.134 ( 0.000 3.425 -6.781) 7.597 2.524 ( 0.000 -8.364 -0.147) 8.366 2.555 ( 0.000 -10.190 -6.760) 12.228 3.275 ( 0.000 -0.130 5.033) 5.035 3.280 ( 0.000 -0.527 5.404) 5.430 3.835 ( 0.000 0.905 3.506) 3.621 3.860 ( 0.000 -1.260 2.410) 2.720 4.351 ( 0.000 0.502 1.809) 1.878 4.360 ( 0.000 -0.340 0.013) 0.340 5.035 ( 0.000 4.131 -4.834) 6.359 5.114 ( 0.000 -3.183 -6.361) 7.113======================= Grid point 91 (37/140) =======================q-point: ( 0.12 0.43 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.858 ( -0.369 8.619 5.289) 10.119 0.934 ( -1.462 3.765 1.429) 4.284 1.085 ( -1.091 0.411 4.909) 5.046 1.132 ( -1.070 -2.631 5.718) 6.385 1.453 ( 0.853 7.539 2.788) 8.083 1.552 ( -5.671 -0.026 0.966) 5.753 1.893 ( -7.746 3.482 -1.916) 8.707 2.067 ( -12.218 -10.446 -4.203) 16.615 2.539 ( 10.806 11.164 -2.937) 15.813 2.795 ( 12.896 -11.395 -6.111) 18.263 3.277 ( 0.349 0.308 5.183) 5.204 3.291 ( 1.122 -1.041 5.684) 5.886 3.829 ( -0.545 1.173 2.994) 3.261 3.858 ( -0.267 -1.385 2.649) 3.001 4.341 ( -0.664 1.144 1.137) 1.744 4.365 ( 0.195 -1.028 -0.082) 1.050 4.991 ( -4.345 3.528 -4.414) 7.128 5.066 ( -4.702 -3.439 -5.651) 8.116======================= Grid point 92 (38/140) =======================q-point: ( 0.25 0.43 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.804 ( -4.755 11.944 0.837) 12.883 0.929 ( 0.931 3.589 7.008) 7.928 1.048 ( -2.681 -2.714 9.873) 10.584 1.116 ( -1.090 -5.410 1.984) 5.865 1.430 ( -5.172 5.928 2.871) 8.375 1.479 ( 1.654 1.894 2.030) 3.231 1.777 ( -4.915 -4.509 -2.176) 7.016 1.802 ( -13.083 -8.516 -1.276) 15.662 2.782 ( 12.365 13.188 -4.989) 18.754 3.005 ( 8.133 -7.252 -7.331) 13.133 3.290 ( 0.992 1.099 5.581) 5.774 3.323 ( 2.091 -1.948 6.336) 6.950 3.817 ( -0.674 1.428 1.999) 2.548 3.849 ( -0.699 -1.456 2.734) 3.176 4.331 ( -0.275 1.518 0.321) 1.575 4.364 ( -0.208 -1.413 -1.121) 1.816 4.883 ( -6.172 1.688 -3.194) 7.151 4.948 ( -6.976 -4.235 -3.910) 9.049======================= Grid point 93 (39/140) =======================q-point: ( 0.38 0.43 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.737 ( -0.705 6.071 1.500) 6.293 0.922 ( -4.012 -6.552 2.723) 8.151 0.998 ( -0.629 1.086 11.795) 11.861 1.072 ( -2.990 -5.319 10.074) 11.778 1.386 ( 0.957 7.672 1.991) 7.984 1.526 ( 2.874 -1.007 -0.428) 3.075 1.588 ( -8.450 -2.677 0.471) 8.876 1.689 ( -4.489 -6.535 -1.625) 8.093 2.987 ( 8.377 9.492 -6.494) 14.229 3.103 ( 2.182 -1.630 -7.224) 7.721 3.317 ( 1.806 2.207 6.287) 6.904 3.360 ( 1.147 -0.994 6.367) 6.545 3.808 ( -0.148 0.853 1.192) 1.473 3.832 ( -0.985 -1.223 2.235) 2.732 4.333 ( 0.540 1.147 -0.931) 1.573 4.358 ( -0.399 -0.924 -2.165) 2.387 4.777 ( -4.104 -1.257 -1.525) 4.555 4.818 ( -5.800 -4.955 -1.898) 7.861======================= Grid point 94 (40/140) =======================q-point: (-0.50 0.43 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 210Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.797 ( -6.308 -5.675 1.080) 8.554 0.797 ( 6.308 -5.675 1.080) 8.554 1.022 ( -2.096 -0.331 13.813) 13.975 1.022 ( 2.096 -0.331 13.813) 13.975 1.450 ( -5.198 5.716 0.026) 7.727 1.450 ( 5.198 5.716 0.026) 7.727 1.603 ( -4.250 -6.436 -0.594) 7.735 1.603 ( 4.250 -6.436 -0.594) 7.735 3.096 ( -2.872 3.585 -7.056) 8.420 3.096 ( 2.872 3.585 -7.056) 8.420 3.354 ( -1.605 2.059 6.489) 6.994 3.354 ( 1.605 2.059 6.489) 6.994 3.814 ( -0.744 -0.442 1.393) 1.640 3.814 ( 0.744 -0.442 1.393) 1.640 4.347 ( -0.740 0.194 -2.218) 2.346 4.347 ( 0.740 0.194 -2.218) 2.346 4.745 ( -1.180 -4.110 -0.727) 4.338 4.745 ( 1.180 -4.110 -0.727) 4.338======================= Grid point 126 (41/140) =======================q-point: ( 0.00 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.479 ( 0.000 0.000 11.805) 11.805 0.534 ( 0.000 0.000 12.979) 12.979 0.925 ( 0.000 0.000 15.097) 15.097 1.164 ( 0.000 0.000 -2.112) 2.112 1.396 ( 0.000 0.000 16.075) 16.075 1.530 ( 0.000 0.000 -2.111) 2.111 1.602 ( 0.000 0.000 16.913) 16.913 2.148 ( 0.000 0.000 0.188) 0.188 2.762 ( 0.000 0.000 -10.511) 10.511 2.881 ( 0.000 0.000 -9.517) 9.517 3.437 ( 0.000 0.000 6.138) 6.138 3.463 ( 0.000 0.000 6.737) 6.737 3.904 ( 0.000 0.000 -0.210) 0.210 4.160 ( 0.000 0.000 -3.512) 3.512 4.233 ( 0.000 0.000 -2.552) 2.552 4.319 ( 0.000 0.000 -3.083) 3.083 4.810 ( 0.000 0.000 -2.443) 2.443 4.956 ( 0.000 0.000 -2.622) 2.622======================= Grid point 127 (42/140) =======================q-point: ( 0.12 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.552 ( 6.686 0.000 9.529) 11.640 0.642 ( 9.492 0.000 9.414) 13.369 0.963 ( 3.278 0.000 11.822) 12.268 1.178 ( 1.702 0.000 -2.439) 2.974 1.387 ( 0.603 0.000 15.320) 15.332 1.575 ( -2.770 0.000 15.747) 15.989 1.642 ( 9.342 0.000 -2.693) 9.722 2.140 ( -0.764 0.000 0.804) 1.109 2.720 ( -4.544 0.000 -9.618) 10.638 2.850 ( -3.312 0.000 -8.701) 9.310 3.421 ( -1.476 0.000 6.388) 6.556 3.448 ( -1.270 0.000 6.634) 6.754 3.906 ( 0.069 0.000 0.085) 0.110 4.040 ( -7.540 0.000 -1.140) 7.626 4.243 ( 0.988 0.000 -2.534) 2.719 4.384 ( 2.875 0.000 1.259) 3.139 4.824 ( 1.429 0.000 -3.030) 3.350 4.965 ( 0.678 0.000 -7.247) 7.279======================= Grid point 128 (43/140) =======================q-point: ( 0.25 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.714 ( 9.475 0.000 6.811) 11.669 0.827 ( 7.889 0.000 5.184) 9.440 1.016 ( 1.734 0.000 6.652) 6.874 1.249 ( 6.141 0.000 -3.307) 6.975 1.442 ( 4.750 0.000 13.259) 14.084 1.496 ( -5.337 0.000 12.520) 13.611 1.845 ( 11.124 0.000 -3.571) 11.684 2.123 ( -0.737 0.000 2.311) 2.426 2.586 ( -8.916 0.000 -6.690) 11.147 2.747 ( -7.379 0.000 -6.338) 9.727 3.391 ( -1.402 0.000 6.663) 6.809 3.422 ( -1.361 0.000 6.292) 6.438 3.905 ( -0.165 0.000 0.745) 0.763 3.932 ( -3.502 0.000 1.332) 3.747 4.271 ( 1.900 0.000 -2.192) 2.901 4.406 ( -0.158 0.000 4.417) 4.420 4.860 ( 2.142 0.000 -4.617) 5.089 4.973 ( 0.020 0.000 -11.405) 11.405======================= Grid point 129 (44/140) =======================q-point: ( 0.38 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.884 ( 6.456 0.000 6.483) 9.149 0.921 ( 2.256 0.000 3.929) 4.530 1.056 ( 4.052 0.000 4.401) 5.983 1.354 ( -5.356 0.000 9.980) 11.327 1.423 ( 6.601 0.000 -5.387) 8.520 1.534 ( 3.565 0.000 6.192) 7.145 2.066 ( 11.260 0.000 -4.397) 12.088 2.123 ( 1.136 0.000 2.927) 3.140 2.400 ( -9.180 0.000 -1.011) 9.235 2.569 ( -10.616 0.000 -2.837) 10.988 3.372 ( -0.426 0.000 6.589) 6.603 3.395 ( -1.329 0.000 6.266) 6.406 3.894 ( -0.788 0.000 1.962) 2.114 3.899 ( -0.433 0.000 1.381) 1.447 4.313 ( 2.303 0.000 -1.074) 2.541 4.390 ( -1.374 0.000 3.233) 3.513 4.903 ( 2.111 0.000 -6.833) 7.152 4.964 ( -0.879 0.000 -11.244) 11.279======================= Grid point 130 (45/140) =======================q-point: (-0.50 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 124Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.938 ( -0.338 0.000 4.902) 4.914 0.938 ( 0.338 0.000 4.902) 4.914 1.196 ( -8.876 0.000 6.646) 11.089 1.196 ( 8.876 0.000 6.646) 11.089 1.544 ( -3.122 0.000 -2.037) 3.727 1.544 ( 3.122 0.000 -2.037) 3.727 2.176 ( -3.128 0.000 -3.265) 4.522 2.176 ( 3.128 0.000 -3.265) 4.522 2.361 ( -8.946 0.000 2.922) 9.411 2.361 ( 8.946 0.000 2.922) 9.411 3.375 ( -0.667 0.000 6.413) 6.447 3.375 ( 0.667 0.000 6.413) 6.447 3.891 ( -0.289 0.000 1.817) 1.840 3.891 ( 0.289 0.000 1.817) 1.840 4.356 ( -2.033 0.000 0.879) 2.215 4.356 ( 2.033 0.000 0.879) 2.215 4.939 ( -1.626 0.000 -9.249) 9.391 4.939 ( 1.626 0.000 -9.249) 9.391======================= Grid point 135 (46/140) =======================q-point: ( 0.00 0.14 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 215Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.579 ( 0.000 5.246 9.843) 11.153 0.625 ( 0.000 11.378 7.783) 13.785 0.954 ( 0.000 2.083 8.847) 9.089 1.226 ( 0.000 5.666 2.477) 6.183 1.539 ( 0.000 0.686 -1.978) 2.094 1.543 ( 0.000 11.954 12.084) 16.997 1.582 ( 0.000 -1.859 15.908) 16.016 2.101 ( 0.000 -4.149 -1.924) 4.573 2.743 ( 0.000 -1.883 -7.860) 8.082 2.806 ( 0.000 -6.958 -8.944) 11.332 3.412 ( 0.000 -1.575 5.733) 5.945 3.446 ( 0.000 -1.440 6.869) 7.018 3.911 ( 0.000 0.443 0.260) 0.513 3.985 ( 0.000 -6.803 -0.686) 6.838 4.322 ( 0.000 0.282 -2.894) 2.908 4.390 ( 0.000 5.230 0.542) 5.258 4.823 ( 0.000 1.207 -3.255) 3.472 4.963 ( 0.000 0.545 -6.746) 6.768======================= Grid point 136 (47/140) =======================q-point: ( 0.12 0.14 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.566 ( 2.665 2.429 9.899) 10.535 0.727 ( 7.143 7.622 7.234) 12.706 1.002 ( 3.919 2.813 6.514) 8.105 1.211 ( -0.969 4.012 1.427) 4.367 1.461 ( -1.498 4.346 9.704) 10.738 1.555 ( -2.471 -1.983 15.211) 15.537 1.719 ( 10.267 7.253 -0.663) 12.588 2.099 ( -0.024 -3.535 -1.816) 3.975 2.616 ( -9.201 -7.783 -4.741) 12.950 2.863 ( 2.061 -0.186 -9.790) 10.007 3.398 ( -0.827 -1.007 5.843) 5.986 3.460 ( 0.517 -0.105 6.509) 6.531 3.880 ( -2.406 -2.029 -0.347) 3.167 3.982 ( -0.520 -2.537 1.256) 2.878 4.297 ( -1.407 2.242 -2.972) 3.980 4.406 ( 0.708 1.725 2.951) 3.491 4.811 ( -0.533 -0.537 -4.841) 4.900 4.974 ( 0.533 0.330 -7.703) 7.728======================= Grid point 137 (48/140) =======================q-point: ( 0.25 0.14 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.691 ( 9.149 -2.229 6.968) 11.714 0.879 ( 7.928 4.812 6.162) 11.135 1.061 ( 1.543 4.040 4.220) 6.043 1.215 ( 2.234 -0.731 0.086) 2.352 1.466 ( -0.657 0.620 13.214) 13.245 1.490 ( -2.050 -0.522 8.136) 8.407 1.894 ( 6.294 2.013 -1.570) 6.792 2.118 ( 2.422 -0.677 -4.128) 4.834 2.429 ( -8.867 -7.362 1.386) 11.608 2.857 ( -2.876 5.127 -9.194) 10.913 3.386 ( -0.459 -0.047 6.021) 6.039 3.451 ( -1.337 1.900 6.590) 6.987 3.846 ( -0.708 -2.972 -0.091) 3.056 3.961 ( -1.570 0.623 2.841) 3.305 4.287 ( 0.441 1.106 -2.779) 3.023 4.404 ( -0.859 -0.276 4.383) 4.475 4.818 ( 1.194 -2.959 -7.010) 7.702 4.971 ( -0.855 -0.778 -8.392) 8.472======================= Grid point 138 (49/140) =======================q-point: ( 0.38 0.14 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.872 ( 8.118 -1.514 5.380) 9.856 0.994 ( 2.499 5.492 4.554) 7.560 1.082 ( 2.757 2.550 3.615) 5.212 1.317 ( 6.689 -4.989 1.427) 8.465 1.363 ( -5.790 -1.309 7.174) 9.311 1.519 ( 0.922 -2.059 3.179) 3.898 1.952 ( 1.111 -5.893 2.490) 6.493 2.105 ( -6.028 -10.724 -3.734) 12.856 2.389 ( 6.595 9.616 2.582) 11.943 2.751 ( -7.790 9.711 -7.114) 14.339 3.381 ( 0.046 0.809 6.456) 6.507 3.419 ( -1.731 2.072 6.760) 7.279 3.853 ( 1.216 -2.056 0.664) 2.479 3.925 ( -2.045 0.668 2.685) 3.441 4.309 ( 1.623 -0.403 -1.805) 2.460 4.379 ( -1.626 -1.010 2.573) 3.207 4.853 ( 2.258 -3.957 -7.616) 8.874 4.943 ( -1.947 -2.306 -8.200) 8.737======================= Grid point 139 (50/140) =======================q-point: (-0.50 0.14 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 211Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.977 ( -3.047 2.768 4.694) 6.243 0.977 ( 3.047 2.768 4.694) 6.243 1.203 ( -8.132 0.700 5.553) 9.872 1.203 ( 8.132 0.700 5.553) 9.872 1.475 ( -5.861 -5.793 -1.321) 8.346 1.475 ( 5.861 -5.793 -1.321) 8.346 1.991 ( -3.927 -10.079 3.525) 11.377 1.991 ( 3.927 -10.079 3.525) 11.377 2.571 ( -10.215 12.342 -3.591) 16.419 2.571 ( 10.215 12.342 -3.591) 16.419 3.391 ( -1.021 1.502 6.704) 6.945 3.391 ( 1.021 1.502 6.704) 6.945 3.885 ( -1.964 -0.565 1.713) 2.667 3.885 ( 1.964 -0.565 1.713) 2.667 4.344 ( -1.893 -1.088 0.078) 2.185 4.344 ( 1.893 -1.088 0.078) 2.185 4.899 ( -2.435 -3.562 -7.834) 8.943 4.899 ( 2.435 -3.562 -7.834) 8.943======================= Grid point 144 (51/140) =======================q-point: ( 0.00 0.29 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 215Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.765 ( 0.000 11.515 5.413) 12.724 0.862 ( 0.000 9.439 3.859) 10.197 1.002 ( 0.000 2.532 1.931) 3.184 1.371 ( 0.000 7.311 4.793) 8.742 1.492 ( 0.000 -5.481 11.724) 12.942 1.589 ( 0.000 2.464 -0.595) 2.535 1.821 ( 0.000 12.909 7.668) 15.015 1.998 ( 0.000 -4.567 -6.001) 7.542 2.617 ( 0.000 -9.821 -7.425) 12.311 2.675 ( 0.000 -4.700 -1.878) 5.061 3.393 ( 0.000 -0.324 4.975) 4.985 3.413 ( 0.000 -1.441 6.880) 7.029 3.901 ( 0.000 -1.708 0.930) 1.945 3.915 ( 0.000 -0.128 1.125) 1.132 4.335 ( 0.000 1.003 -1.877) 2.128 4.433 ( 0.000 -0.317 4.540) 4.551 4.859 ( 0.000 2.086 -5.325) 5.719 4.968 ( 0.000 -0.307 -10.421) 10.425======================= Grid point 145 (52/140) =======================q-point: ( 0.12 0.29 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.702 ( -4.012 10.146 4.997) 12.000 0.898 ( 3.570 7.250 5.937) 10.028 1.064 ( 4.824 2.861 1.213) 5.738 1.325 ( -4.056 5.052 2.793) 7.055 1.487 ( -0.832 -3.363 10.557) 11.111 1.544 ( -3.030 3.631 6.981) 8.432 1.859 ( 1.351 2.121 1.060) 2.729 2.037 ( 3.236 -0.503 -6.822) 7.568 2.463 ( -6.969 -4.672 1.255) 8.483 2.819 ( 7.070 -4.170 -7.960) 11.434 3.388 ( -0.053 -0.018 5.606) 5.607 3.439 ( 2.052 -1.469 6.367) 6.849 3.855 ( -2.752 -0.026 0.169) 2.758 3.946 ( 1.175 -1.449 2.318) 2.976 4.325 ( -0.898 1.039 -2.030) 2.452 4.421 ( -1.244 -0.651 4.318) 4.541 4.822 ( -2.922 1.570 -7.113) 7.848 4.964 ( -0.798 -1.263 -8.123) 8.259======================= Grid point 146 (53/140) =======================q-point: ( 0.25 0.29 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.680 ( 2.598 2.991 5.411) 6.706 0.993 ( 5.775 5.003 6.649) 10.129 1.157 ( 4.485 3.277 1.456) 5.743 1.236 ( -4.775 1.392 1.380) 5.162 1.444 ( -3.646 -1.117 8.163) 9.010 1.504 ( -1.190 2.096 8.673) 9.001 1.851 ( -1.593 -5.251 -0.782) 5.543 2.016 ( -6.272 -8.546 -2.347) 10.857 2.459 ( 6.641 8.932 1.118) 11.186 2.913 ( 2.412 0.003 -9.292) 9.600 3.393 ( 0.478 0.688 6.231) 6.287 3.473 ( 1.010 -0.153 6.165) 6.249 3.812 ( -1.229 0.081 -0.341) 1.278 3.951 ( -0.699 -1.465 3.385) 3.754 4.306 ( -0.884 0.685 -2.644) 2.871 4.389 ( -1.961 -1.305 2.956) 3.780 4.774 ( -1.552 -0.655 -7.467) 7.654 4.930 ( -2.656 -2.975 -5.595) 6.871======================= Grid point 147 (54/140) =======================q-point: ( 0.38 0.29 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.797 ( 8.530 -4.348 3.790) 10.297 1.084 ( -0.174 0.556 4.515) 4.552 1.152 ( 0.070 2.414 3.308) 4.095 1.254 ( 5.071 0.088 3.184) 5.989 1.356 ( -5.037 1.585 3.749) 6.476 1.473 ( -2.776 -0.712 5.319) 6.042 1.814 ( -1.790 -7.352 1.439) 7.702 1.878 ( -5.979 -9.078 6.808) 12.827 2.633 ( 9.681 11.596 -4.240) 15.689 2.908 ( -2.961 4.782 -8.948) 10.568 3.407 ( 1.065 1.680 6.824) 7.108 3.469 ( -1.360 2.128 6.563) 7.033 3.817 ( 1.676 -1.039 -0.140) 1.977 3.920 ( -2.411 -1.230 2.925) 3.985 4.299 ( 0.250 -0.448 -2.866) 2.911 4.349 ( -1.986 -1.702 0.444) 2.653 4.769 ( 0.971 -3.297 -5.652) 6.615 4.869 ( -3.393 -4.348 -4.230) 6.951======================= Grid point 148 (55/140) =======================q-point: (-0.50 0.29 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 211Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.970 ( -8.351 -5.193 2.567) 10.163 0.970 ( 8.351 -5.193 2.567) 10.163 1.237 ( -5.424 2.417 3.858) 7.082 1.237 ( 5.424 2.417 3.858) 7.082 1.382 ( -6.026 -0.508 3.263) 6.872 1.382 ( 6.026 -0.508 3.263) 6.872 1.807 ( -1.537 -7.641 6.611) 10.221 1.807 ( 1.537 -7.641 6.611) 10.221 2.804 ( -7.459 9.158 -7.391) 13.933 2.804 ( 7.459 9.158 -7.391) 13.933 3.435 ( -1.767 2.514 6.991) 7.637 3.435 ( 1.767 2.514 6.991) 7.637 3.865 ( -2.928 -1.310 1.232) 3.436 3.865 ( 2.928 -1.310 1.232) 3.436 4.315 ( -1.397 -1.455 -1.774) 2.686 4.315 ( 1.397 -1.455 -1.774) 2.686 4.807 ( -2.783 -4.625 -4.208) 6.845 4.807 ( 2.783 -4.625 -4.208) 6.845======================= Grid point 153 (56/140) =======================q-point: ( 0.00 0.43 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 215Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.978 ( 0.000 4.953 5.768) 7.603 0.990 ( 0.000 2.680 2.869) 3.926 1.099 ( 0.000 9.234 -0.699) 9.260 1.327 ( 0.000 -10.042 6.887) 12.177 1.516 ( 0.000 6.164 3.570) 7.124 1.611 ( 0.000 -1.908 0.662) 2.020 1.972 ( 0.000 2.887 -8.837) 9.297 2.015 ( 0.000 3.089 -2.045) 3.705 2.466 ( 0.000 -1.842 -0.461) 1.899 2.548 ( 0.000 -6.765 3.387) 7.565 3.390 ( 0.000 -0.068 5.501) 5.501 3.392 ( 0.000 -0.444 6.381) 6.397 3.891 ( 0.000 0.356 1.527) 1.568 3.905 ( 0.000 -0.755 1.577) 1.748 4.364 ( 0.000 1.759 0.493) 1.827 4.405 ( 0.000 -1.918 3.452) 3.949 4.906 ( 0.000 2.260 -7.844) 8.163 4.948 ( 0.000 -1.568 -9.970) 10.092======================= Grid point 154 (57/140) =======================q-point: ( 0.12 0.43 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.935 ( -4.644 9.462 2.387) 10.807 1.004 ( 1.932 2.225 4.722) 5.566 1.120 ( 2.019 3.663 0.531) 4.216 1.277 ( -4.407 -8.555 5.132) 10.906 1.521 ( 0.121 5.454 3.004) 6.228 1.601 ( -1.076 -0.380 3.545) 3.724 1.859 ( -6.879 2.686 -0.888) 7.438 1.984 ( -6.251 -6.324 -3.118) 9.423 2.504 ( 6.792 7.663 0.594) 10.257 2.686 ( 9.429 -8.158 -3.969) 13.085 3.394 ( 0.665 0.538 6.077) 6.137 3.411 ( 1.589 -1.097 6.215) 6.508 3.873 ( -1.349 1.545 1.065) 2.311 3.911 ( 0.155 -1.835 1.974) 2.699 4.352 ( -1.192 1.575 -0.056) 1.976 4.390 ( -1.451 -1.879 2.569) 3.499 4.869 ( -3.403 2.626 -7.711) 8.828 4.924 ( -2.465 -2.418 -8.013) 8.725======================= Grid point 155 (58/140) =======================q-point: ( 0.25 0.43 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.833 ( -4.858 10.438 1.716) 11.640 1.033 ( -0.694 -4.712 3.021) 5.640 1.160 ( 1.147 0.263 1.983) 2.306 1.210 ( 0.044 -2.847 5.063) 5.809 1.509 ( -1.497 5.834 0.784) 6.074 1.567 ( -2.388 2.213 7.811) 8.463 1.745 ( -4.793 -2.357 1.151) 5.464 1.831 ( -7.974 -8.155 5.756) 12.776 2.677 ( 9.594 10.169 -4.699) 14.749 2.852 ( 6.999 -5.833 -7.863) 12.035 3.415 ( 1.493 1.424 6.585) 6.901 3.450 ( 2.223 -1.697 6.335) 6.925 3.844 ( -1.523 2.571 0.465) 3.024 3.904 ( -0.910 -2.783 2.159) 3.638 4.323 ( -1.655 1.086 -1.508) 2.489 4.354 ( -2.135 -1.750 0.373) 2.786 4.793 ( -3.895 2.251 -5.603) 7.185 4.858 ( -4.082 -3.553 -4.654) 7.137======================= Grid point 156 (59/140) =======================q-point: ( 0.38 0.43 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.778 ( -0.252 3.945 2.343) 4.595 0.947 ( -6.554 -10.184 0.560) 12.124 1.208 ( 3.712 2.886 6.111) 7.710 1.255 ( 2.554 -1.292 5.987) 6.636 1.470 ( -1.956 7.092 -1.009) 7.426 1.513 ( -3.057 3.276 5.982) 7.474 1.672 ( -2.551 -5.010 4.820) 7.406 1.709 ( -4.372 -7.210 10.503) 13.469 2.843 ( 7.066 7.786 -7.750) 13.062 2.944 ( 2.327 -1.516 -8.963) 9.384 3.450 ( 1.973 2.195 6.815) 7.427 3.486 ( 1.117 -0.737 6.260) 6.402 3.823 ( -0.387 1.700 0.043) 1.744 3.876 ( -1.979 -2.723 1.575) 3.717 4.296 ( -0.957 0.298 -3.001) 3.164 4.314 ( -1.765 -1.414 -1.943) 2.981 4.735 ( -1.787 0.318 -2.405) 3.013 4.780 ( -3.596 -3.612 -1.743) 5.387======================= Grid point 157 (60/140) =======================q-point: (-0.50 0.43 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 211Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.827 ( -4.952 -5.202 1.733) 7.388 0.827 ( 4.952 -5.202 1.733) 7.388 1.268 ( -1.689 0.552 7.284) 7.498 1.268 ( 1.689 0.552 7.284) 7.498 1.461 ( -1.533 5.741 0.735) 5.987 1.461 ( 1.533 5.741 0.735) 5.987 1.657 ( -1.023 -6.286 9.324) 11.292 1.657 ( 1.023 -6.286 9.324) 11.292 2.940 ( -2.695 3.407 -8.866) 9.873 2.940 ( 2.695 3.407 -8.866) 9.873 3.484 ( -1.238 1.606 6.521) 6.829 3.484 ( 1.238 1.606 6.521) 6.829 3.837 ( -1.683 -1.056 0.470) 2.042 3.837 ( 1.683 -1.056 0.470) 2.042 4.291 ( -0.515 -0.683 -3.250) 3.361 4.291 ( 0.515 -0.683 -3.250) 3.361 4.730 ( -1.278 -2.129 -0.719) 2.585 4.730 ( 1.278 -2.129 -0.719) 2.585======================= Grid point 189 (61/140) =======================q-point: ( 0.00 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.701 ( 0.000 0.000 10.469) 10.469 0.778 ( 0.000 0.000 11.446) 11.446 1.126 ( 0.000 0.000 -1.375) 1.375 1.142 ( 0.000 0.000 8.514) 8.514 1.488 ( 0.000 0.000 -2.022) 2.022 1.792 ( 0.000 0.000 22.222) 22.222 1.843 ( 0.000 0.000 4.616) 4.616 2.246 ( 0.000 0.000 11.983) 11.983 2.541 ( 0.000 0.000 -11.690) 11.690 2.673 ( 0.000 0.000 -11.415) 11.415 3.554 ( 0.000 0.000 5.590) 5.590 3.587 ( 0.000 0.000 5.704) 5.704 3.876 ( 0.000 0.000 -2.916) 2.916 4.075 ( 0.000 0.000 -5.150) 5.150 4.187 ( 0.000 0.000 -2.011) 2.011 4.258 ( 0.000 0.000 -2.986) 2.986 4.761 ( 0.000 0.000 -2.361) 2.361 4.893 ( 0.000 0.000 -3.592) 3.592======================= Grid point 190 (62/140) =======================q-point: ( 0.12 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.737 ( 3.538 0.000 8.981) 9.652 0.836 ( 5.383 0.000 9.746) 11.134 1.134 ( 1.030 0.000 -1.722) 2.007 1.137 ( -0.318 0.000 7.059) 7.067 1.542 ( 4.794 0.000 -1.241) 4.952 1.792 ( -5.026 0.000 4.320) 6.628 1.805 ( 1.512 0.000 18.612) 18.674 2.232 ( -1.332 0.000 8.938) 9.037 2.526 ( -1.535 0.000 -9.234) 9.361 2.678 ( 0.076 0.000 -7.735) 7.735 3.543 ( -1.024 0.000 5.848) 5.937 3.573 ( -1.312 0.000 5.841) 5.987 3.883 ( 0.656 0.000 -2.637) 2.718 3.989 ( -5.336 0.000 -3.627) 6.453 4.195 ( 0.893 0.000 -2.177) 2.353 4.360 ( 6.909 0.000 -3.002) 7.533 4.764 ( 0.278 0.000 -2.901) 2.915 4.853 ( -3.822 0.000 -4.539) 5.934======================= Grid point 191 (63/140) =======================q-point: ( 0.25 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.838 ( 6.920 0.000 5.631) 8.921 0.948 ( 5.062 0.000 6.696) 8.395 1.129 ( -0.715 0.000 5.336) 5.384 1.185 ( 4.780 0.000 -2.915) 5.599 1.632 ( 3.323 0.000 2.520) 4.171 1.659 ( -8.290 0.000 3.436) 8.974 1.857 ( 3.984 0.000 5.499) 6.791 2.199 ( -2.119 0.000 3.464) 4.061 2.488 ( -1.942 0.000 -1.288) 2.330 2.661 ( -2.047 0.000 -0.281) 2.066 3.521 ( -1.108 0.000 6.339) 6.435 3.543 ( -1.539 0.000 5.857) 6.055 3.897 ( 0.598 0.000 -1.885) 1.978 3.915 ( -2.259 0.000 -2.470) 3.348 4.226 ( 2.375 0.000 -2.394) 3.372 4.464 ( 3.038 0.000 0.719) 3.122 4.769 ( 0.114 0.000 -4.381) 4.383 4.770 ( -3.792 0.000 -8.533) 9.338======================= Grid point 192 (64/140) =======================q-point: ( 0.38 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.996 ( 8.250 0.000 3.927) 9.137 1.014 ( 2.135 0.000 5.175) 5.598 1.114 ( 0.066 0.000 2.808) 2.809 1.307 ( 5.416 0.000 -5.857) 7.977 1.494 ( -6.885 0.000 3.882) 7.904 1.639 ( -2.922 0.000 3.122) 4.276 1.955 ( 5.715 0.000 -6.863) 8.931 2.146 ( -3.422 0.000 -2.202) 4.069 2.474 ( 0.911 0.000 9.156) 9.201 2.600 ( -3.957 0.000 7.480) 8.463 3.504 ( -0.517 0.000 6.551) 6.571 3.517 ( -1.106 0.000 5.940) 6.042 3.893 ( -0.227 0.000 -1.694) 1.709 3.902 ( -0.040 0.000 -1.218) 1.219 4.288 ( 4.055 0.000 -1.680) 4.389 4.461 ( -3.072 0.000 3.524) 4.675 4.734 ( 0.078 0.000 -11.723) 11.723 4.766 ( -0.474 0.000 -6.563) 6.580======================= Grid point 193 (65/140) =======================q-point: (-0.50 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.047 ( -1.224 0.000 5.921) 6.046 1.047 ( 1.224 0.000 5.921) 6.046 1.230 ( -9.532 0.000 -2.771) 9.927 1.230 ( 9.532 0.000 -2.771) 9.927 1.534 ( -6.895 0.000 0.556) 6.918 1.534 ( 6.895 0.000 0.556) 6.918 2.063 ( -5.108 0.000 -7.156) 8.792 2.063 ( 5.108 0.000 -7.156) 8.792 2.522 ( -3.657 0.000 12.429) 12.956 2.522 ( 3.657 0.000 12.429) 12.956 3.502 ( -0.357 0.000 6.321) 6.331 3.502 ( 0.357 0.000 6.321) 6.331 3.897 ( -0.391 0.000 -1.196) 1.259 3.897 ( 0.391 0.000 -1.196) 1.259 4.377 ( -4.845 0.000 0.717) 4.898 4.377 ( 4.845 0.000 0.717) 4.898 4.750 ( -1.042 0.000 -9.325) 9.383 4.750 ( 1.042 0.000 -9.325) 9.383======================= Grid point 198 (66/140) =======================q-point: ( 0.00 0.14 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 210Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.770 ( 0.000 0.471 9.237) 9.249 0.788 ( 0.000 7.304 8.269) 11.032 1.067 ( 0.000 -1.668 3.626) 3.991 1.263 ( 0.000 7.083 2.400) 7.478 1.488 ( 0.000 0.134 -2.529) 2.533 1.824 ( 0.000 -1.915 5.388) 5.718 1.880 ( 0.000 7.137 19.190) 20.474 2.092 ( 0.000 -11.453 1.503) 11.551 2.623 ( 0.000 -4.525 -9.264) 10.310 2.629 ( 0.000 5.339 -1.769) 5.625 3.525 ( 0.000 -2.193 5.500) 5.921 3.574 ( 0.000 -1.123 5.963) 6.067 3.890 ( 0.000 1.152 -2.640) 2.880 3.949 ( 0.000 -5.129 -2.633) 5.765 4.262 ( 0.000 0.568 -2.959) 3.013 4.357 ( 0.000 8.840 -3.245) 9.417 4.758 ( 0.000 -0.209 -3.054) 3.061 4.856 ( 0.000 -3.287 -4.508) 5.579======================= Grid point 199 (67/140) =======================q-point: ( 0.12 0.14 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.752 ( 1.013 0.310 8.570) 8.636 0.866 ( 5.340 4.570 7.061) 9.963 1.095 ( 2.427 -0.468 3.200) 4.043 1.231 ( -2.313 5.231 1.627) 5.946 1.550 ( 4.990 0.840 -0.949) 5.148 1.763 ( -5.515 -2.423 4.459) 7.494 1.895 ( 1.202 6.702 14.357) 15.890 2.081 ( -0.962 -10.864 1.718) 11.041 2.594 ( -2.040 1.036 4.176) 4.762 2.655 ( 1.462 0.536 -11.138) 11.246 3.513 ( -0.778 -1.650 5.667) 5.953 3.581 ( 0.295 -0.123 5.679) 5.688 3.852 ( -2.516 -1.972 -2.596) 4.118 3.972 ( 1.227 -0.600 -2.074) 2.484 4.238 ( -1.379 2.183 -2.783) 3.797 4.412 ( 4.257 4.546 -2.289) 6.635 4.716 ( -3.777 -3.664 -4.157) 6.706 4.857 ( -0.225 -0.246 -4.609) 4.621======================= Grid point 200 (68/140) =======================q-point: ( 0.25 0.14 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.820 ( 5.842 -2.417 5.663) 8.488 0.981 ( 5.994 3.791 4.806) 8.567 1.143 ( 1.773 1.641 3.836) 4.533 1.201 ( 0.085 1.589 -0.596) 1.699 1.609 ( -4.551 -3.159 3.451) 6.527 1.645 ( -1.729 -0.227 1.563) 2.342 1.930 ( 2.582 4.856 0.530) 5.525 2.066 ( -0.254 -8.434 5.554) 10.102 2.551 ( -1.935 2.247 10.262) 10.681 2.668 ( -0.514 1.807 -8.989) 9.184 3.504 ( -0.142 -0.417 5.791) 5.808 3.575 ( -1.001 1.596 5.796) 6.094 3.821 ( -0.312 -3.236 -2.323) 3.996 3.978 ( -0.783 2.137 -1.132) 2.542 4.231 ( 0.839 0.480 -2.721) 2.888 4.476 ( 0.999 0.699 2.269) 2.576 4.649 ( -1.637 -5.440 -8.948) 10.599 4.841 ( -1.375 1.600 -5.062) 5.484======================= Grid point 201 (69/140) =======================q-point: ( 0.38 0.14 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.963 ( 7.999 -3.473 2.948) 9.205 1.074 ( 3.412 4.604 3.612) 6.774 1.137 ( -1.007 2.499 3.414) 4.349 1.268 ( 4.455 -2.696 -4.491) 6.876 1.457 ( -6.842 -3.545 2.441) 8.083 1.610 ( -4.524 -1.977 2.502) 5.535 1.994 ( 3.645 1.673 -5.958) 7.182 2.070 ( 0.167 -4.345 7.348) 8.538 2.534 ( 0.371 3.443 10.812) 11.353 2.631 ( -3.023 3.463 -2.897) 5.433 3.507 ( 0.470 0.835 6.162) 6.236 3.549 ( -1.473 2.174 6.252) 6.781 3.839 ( 1.969 -2.714 -1.989) 3.899 3.944 ( -2.529 1.435 -0.864) 3.033 4.270 ( 3.079 -1.516 -2.162) 4.056 4.431 ( -4.363 -3.008 2.054) 5.684 4.677 ( 3.352 -2.367 -9.272) 10.139 4.803 ( -2.512 1.042 -5.874) 6.473======================= Grid point 202 (70/140) =======================q-point: (-0.50 0.14 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 210Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.075 ( -3.029 1.344 4.843) 5.869 1.075 ( 3.029 1.344 4.843) 5.869 1.208 ( -7.786 -1.609 -3.415) 8.653 1.208 ( 7.786 -1.609 -3.415) 8.653 1.487 ( -7.040 -3.064 1.343) 7.795 1.487 ( 7.040 -3.064 1.343) 7.795 2.053 ( -2.100 -1.177 0.842) 2.550 2.053 ( 2.100 -1.177 0.842) 2.550 2.568 ( -2.966 4.028 5.055) 7.112 2.568 ( 2.966 4.028 5.055) 7.112 3.523 ( -1.115 1.782 6.440) 6.774 3.523 ( 1.115 1.782 6.440) 6.774 3.889 ( -2.924 -0.821 -1.387) 3.339 3.889 ( 2.924 -0.821 -1.387) 3.339 4.343 ( -4.341 -2.892 -0.611) 5.252 4.343 ( 4.341 -2.892 -0.611) 5.252 4.745 ( -3.402 -0.457 -7.178) 7.956 4.745 ( 3.402 -0.457 -7.178) 7.956======================= Grid point 207 (71/140) =======================q-point: ( 0.00 0.29 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 210Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.850 ( 0.000 7.606 3.196) 8.250 0.955 ( 0.000 7.159 5.142) 8.815 1.055 ( 0.000 0.288 3.619) 3.631 1.417 ( 0.000 7.127 0.757) 7.167 1.502 ( 0.000 0.993 -3.324) 3.470 1.729 ( 0.000 -8.787 6.325) 10.827 1.866 ( 0.000 -6.917 -7.022) 9.857 2.011 ( 0.000 2.815 8.124) 8.598 2.527 ( 0.000 -2.402 0.187) 2.409 2.706 ( 0.000 1.428 5.748) 5.923 3.490 ( 0.000 -0.734 4.747) 4.803 3.545 ( 0.000 -1.520 6.275) 6.456 3.891 ( 0.000 -0.874 -1.582) 1.807 3.912 ( 0.000 0.623 -1.726) 1.835 4.292 ( 0.000 2.493 -2.500) 3.531 4.489 ( 0.000 3.041 0.627) 3.105 4.753 ( 0.000 -0.302 -4.969) 4.978 4.776 ( 0.000 -3.512 -8.459) 9.159======================= Grid point 208 (72/140) =======================q-point: ( 0.12 0.29 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.796 ( -3.176 5.087 4.163) 7.301 0.999 ( 3.604 6.547 4.418) 8.682 1.103 ( 3.846 0.707 2.831) 4.828 1.339 ( -4.841 4.642 -0.112) 6.708 1.580 ( 3.460 0.728 0.323) 3.551 1.665 ( -4.859 -6.528 1.690) 8.312 1.863 ( -0.030 -6.525 -6.076) 8.916 2.029 ( 1.296 2.814 10.663) 11.104 2.542 ( 1.216 -1.595 4.160) 4.618 2.709 ( 0.496 1.484 0.285) 1.591 3.493 ( 0.465 -0.125 4.944) 4.968 3.563 ( 1.516 -1.414 5.908) 6.261 3.836 ( -3.150 0.600 -1.939) 3.747 3.959 ( 2.333 -1.075 -1.045) 2.773 4.279 ( -1.328 2.258 -2.546) 3.653 4.491 ( -0.257 0.941 2.301) 2.499 4.654 ( -5.378 -0.626 -9.034) 10.532 4.832 ( 1.785 -2.048 -5.380) 6.027======================= Grid point 209 (73/140) =======================q-point: ( 0.25 0.29 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.776 ( 1.598 -0.033 4.017) 4.323 1.088 ( 5.299 5.323 3.629) 8.341 1.169 ( 2.242 -1.269 -0.451) 2.616 1.258 ( -3.020 4.308 1.970) 5.618 1.500 ( -7.625 -6.184 -0.127) 9.819 1.649 ( -0.915 -0.165 0.716) 1.173 1.884 ( 2.445 -4.061 -0.175) 4.744 2.049 ( 0.661 1.660 11.025) 11.169 2.566 ( 1.394 1.227 8.497) 8.698 2.724 ( 0.712 1.929 -8.422) 8.670 3.510 ( 1.206 0.896 5.459) 5.662 3.589 ( 0.948 -0.325 5.455) 5.546 3.788 ( -1.459 0.297 -2.077) 2.555 3.984 ( -0.136 -1.705 -0.331) 1.742 4.248 ( -1.465 1.253 -2.825) 3.420 4.440 ( -4.912 -4.273 1.156) 6.612 4.610 ( 1.161 2.168 -7.788) 8.167 4.837 ( -1.083 -1.819 -3.975) 4.503======================= Grid point 210 (74/140) =======================q-point: ( 0.38 0.29 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.857 ( 6.280 -5.064 1.849) 8.276 1.127 ( -4.850 -5.762 -0.616) 7.557 1.186 ( 3.108 3.850 1.298) 5.115 1.275 ( 2.609 5.706 0.035) 6.274 1.375 ( -3.010 -2.855 1.663) 4.470 1.581 ( -5.579 -0.984 1.004) 5.753 1.947 ( 3.612 -2.926 8.634) 9.806 2.049 ( -0.909 -0.809 11.139) 11.205 2.606 ( 2.793 4.060 2.929) 5.733 2.719 ( -1.519 3.601 -9.718) 10.475 3.537 ( 1.543 1.821 6.147) 6.594 3.591 ( -0.743 1.514 5.726) 5.969 3.793 ( 2.091 -1.321 -2.336) 3.401 3.945 ( -3.732 -1.710 -0.735) 4.170 4.239 ( 0.773 -1.049 -2.860) 3.143 4.345 ( -4.391 -4.407 -1.584) 6.419 4.661 ( 3.448 0.692 -4.396) 5.629 4.797 ( -2.891 -1.510 -3.136) 4.524======================= Grid point 211 (75/140) =======================q-point: (-0.50 0.29 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 210Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.998 ( -7.626 -7.710 -0.414) 10.852 0.998 ( 7.626 -7.710 -0.414) 10.852 1.242 ( -3.046 4.257 0.176) 5.237 1.242 ( 3.046 4.257 0.176) 5.237 1.453 ( -7.061 -0.133 2.024) 7.347 1.453 ( 7.061 -0.133 2.024) 7.347 2.012 ( -2.803 -2.545 11.960) 12.545 2.012 ( 2.803 -2.545 11.960) 12.545 2.669 ( -3.315 4.886 -5.218) 7.880 2.669 ( 3.315 4.886 -5.218) 7.880 3.568 ( -1.506 2.207 6.268) 6.814 3.568 ( 1.506 2.207 6.268) 6.814 3.860 ( -4.409 -1.928 -1.957) 5.195 3.860 ( 4.409 -1.928 -1.957) 5.195 4.275 ( -2.785 -3.081 -2.384) 4.789 4.275 ( 2.785 -3.081 -2.384) 4.789 4.732 ( -3.666 -0.750 -3.170) 4.904 4.732 ( 3.666 -0.750 -3.170) 4.904======================= Grid point 216 (76/140) =======================q-point: ( 0.00 0.43 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 210Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.052 ( 0.000 4.125 -1.596) 4.423 1.053 ( 0.000 2.033 3.150) 3.749 1.096 ( 0.000 9.939 4.006) 10.716 1.387 ( 0.000 -13.519 -0.111) 13.519 1.550 ( 0.000 5.192 -0.224) 5.197 1.612 ( 0.000 -0.432 -2.106) 2.150 1.818 ( 0.000 2.277 -5.802) 6.233 1.946 ( 0.000 -7.307 -4.877) 8.786 2.574 ( 0.000 5.448 10.865) 12.155 2.681 ( 0.000 -3.642 10.170) 10.803 3.493 ( 0.000 0.726 4.789) 4.844 3.514 ( 0.000 -1.276 5.774) 5.913 3.893 ( 0.000 0.752 -1.067) 1.305 3.911 ( 0.000 -0.668 -1.012) 1.212 4.371 ( 0.000 4.790 -0.292) 4.799 4.473 ( 0.000 -3.943 3.034) 4.975 4.738 ( 0.000 -0.145 -10.869) 10.870 4.745 ( 0.000 -0.440 -7.819) 7.832======================= Grid point 217 (77/140) =======================q-point: ( 0.12 0.43 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.958 ( -5.731 8.777 -0.195) 10.485 1.085 ( 0.545 -2.597 2.270) 3.492 1.133 ( 2.739 6.565 2.149) 7.431 1.325 ( -4.344 -9.411 0.956) 10.410 1.531 ( -2.249 3.290 -2.136) 4.521 1.621 ( -0.047 -2.778 -1.973) 3.408 1.841 ( 2.513 4.475 -2.103) 5.546 1.979 ( 2.366 -6.478 1.326) 7.022 2.589 ( 1.632 5.039 7.879) 9.493 2.689 ( 0.904 -3.331 5.689) 6.654 3.505 ( 1.217 1.022 5.041) 5.286 3.531 ( 1.593 -1.434 5.755) 6.141 3.869 ( -1.832 2.275 -1.395) 3.237 3.921 ( 0.376 -2.387 -0.949) 2.596 4.345 ( -2.484 3.987 -0.990) 4.801 4.438 ( -3.529 -4.401 1.584) 5.859 4.701 ( -1.539 3.593 -8.603) 9.449 4.775 ( 0.877 -3.235 -6.691) 7.483======================= Grid point 218 (78/140) =======================q-point: ( 0.25 0.43 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.856 ( -4.136 7.428 0.355) 8.509 1.047 ( -4.653 -9.046 -1.713) 10.316 1.197 ( 3.816 4.696 2.740) 6.643 1.287 ( 0.918 -3.252 3.695) 5.007 1.474 ( -3.262 5.083 -3.068) 6.774 1.596 ( -2.324 -4.936 -2.729) 6.101 1.896 ( 2.525 4.456 8.219) 9.684 2.009 ( 0.436 -4.856 10.528) 11.602 2.636 ( 3.027 4.638 1.126) 5.652 2.719 ( 2.069 -2.481 -3.876) 5.046 3.537 ( 1.966 1.490 5.501) 6.029 3.568 ( 2.022 -1.413 5.555) 6.078 3.830 ( -2.029 3.409 -1.893) 4.396 3.916 ( -1.100 -4.231 -1.163) 4.524 4.286 ( -3.195 2.420 -2.097) 4.523 4.351 ( -4.819 -3.706 -1.295) 6.215 4.686 ( -0.055 4.275 -4.555) 6.247 4.775 ( -0.801 -3.851 -3.645) 5.363======================= Grid point 219 (79/140) =======================q-point: ( 0.38 0.43 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.815 ( -0.022 2.047 0.973) 2.267 0.942 ( -5.466 -9.016 -1.380) 10.633 1.268 ( 3.166 3.490 1.983) 5.113 1.328 ( 1.949 -2.160 2.158) 3.622 1.423 ( -1.036 6.841 -1.602) 7.102 1.538 ( -3.484 -3.686 -1.612) 5.322 1.933 ( 1.495 1.706 16.265) 16.422 1.997 ( -1.420 -3.531 16.379) 16.816 2.699 ( 3.269 4.160 -6.104) 8.078 2.754 ( 1.068 -0.553 -9.807) 9.880 3.576 ( 1.940 1.668 5.779) 6.320 3.602 ( 1.159 -0.561 5.323) 5.477 3.801 ( -0.582 2.249 -2.352) 3.306 3.876 ( -2.902 -4.196 -1.832) 5.421 4.236 ( -1.657 0.769 -2.779) 3.325 4.270 ( -3.225 -2.521 -2.557) 4.827 4.695 ( 0.892 2.303 -1.509) 2.894 4.750 ( -1.591 -2.683 -1.315) 3.385======================= Grid point 220 (80/140) =======================q-point: (-0.50 0.43 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 210Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.851 ( -3.555 -4.454 0.296) 5.706 0.851 ( 3.555 -4.454 0.296) 5.706 1.318 ( -2.096 2.121 0.244) 2.992 1.318 ( 2.096 2.121 0.244) 2.992 1.464 ( -3.944 0.667 0.219) 4.006 1.464 ( 3.944 0.667 0.219) 4.006 1.964 ( -1.780 -1.498 18.530) 18.675 1.964 ( 1.780 -1.498 18.530) 18.675 2.749 ( -1.576 2.243 -10.191) 10.553 2.749 ( 1.576 2.243 -10.191) 10.553 3.605 ( -0.835 1.075 5.597) 5.760 3.605 ( 0.835 1.075 5.597) 5.760 3.819 ( -2.373 -1.430 -2.474) 3.714 3.819 ( 2.373 -1.430 -2.474) 3.714 4.229 ( -0.950 -1.115 -2.829) 3.186 4.229 ( 0.950 -1.115 -2.829) 3.186 4.719 ( -1.504 -0.381 -0.464) 1.619 4.719 ( 1.504 -0.381 -0.464) 1.619======================= Grid point 252 (81/140) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.881 ( 0.000 0.000 7.322) 7.322 0.959 ( 0.000 0.000 5.544) 5.544 1.139 ( 0.000 0.000 4.017) 4.017 1.298 ( 0.000 0.000 7.624) 7.624 1.458 ( 0.000 0.000 -0.817) 0.817 1.827 ( 0.000 0.000 -3.975) 3.975 2.227 ( 0.000 0.000 21.227) 21.227 2.313 ( 0.000 0.000 -11.015) 11.015 2.440 ( 0.000 0.000 -11.855) 11.855 2.556 ( 0.000 0.000 16.615) 16.615 3.654 ( 0.000 0.000 4.417) 4.417 3.684 ( 0.000 0.000 4.023) 4.023 3.787 ( 0.000 0.000 -5.911) 5.911 3.956 ( 0.000 0.000 -6.952) 6.952 4.157 ( 0.000 0.000 -0.968) 0.968 4.206 ( 0.000 0.000 -2.201) 2.201 4.722 ( 0.000 0.000 -1.477) 1.477 4.819 ( 0.000 0.000 -3.713) 3.713======================= Grid point 253 (82/140) =======================q-point: ( 0.12 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.895 ( 1.336 0.000 6.714) 6.845 0.995 ( 3.455 0.000 4.897) 5.993 1.136 ( -0.154 0.000 3.292) 3.295 1.261 ( -2.357 0.000 5.431) 5.920 1.521 ( 5.045 0.000 -0.017) 5.045 1.784 ( -4.435 0.000 -3.355) 5.561 2.081 ( -9.274 0.000 3.908) 10.063 2.309 ( -8.157 0.000 -5.349) 9.754 2.450 ( 8.451 0.000 6.367) 10.581 2.681 ( 7.443 0.000 10.350) 12.749 3.647 ( -0.561 0.000 4.634) 4.668 3.673 ( -1.071 0.000 4.195) 4.330 3.796 ( 0.951 0.000 -6.025) 6.099 3.901 ( -3.826 0.000 -5.397) 6.615 4.162 ( 0.519 0.000 -1.087) 1.205 4.287 ( 6.501 0.000 -3.977) 7.621 4.716 ( -0.642 0.000 -1.884) 1.991 4.775 ( -4.423 0.000 -3.406) 5.582======================= Grid point 254 (83/140) =======================q-point: ( 0.25 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.933 ( 2.827 0.000 3.969) 4.873 1.069 ( 3.150 0.000 4.133) 5.197 1.148 ( 2.058 0.000 0.299) 2.080 1.229 ( -1.201 0.000 4.428) 4.588 1.623 ( 5.040 0.000 -0.952) 5.129 1.664 ( -7.441 0.000 -1.805) 7.657 1.903 ( -8.581 0.000 -2.310) 8.887 2.166 ( -6.596 0.000 -6.259) 9.093 2.606 ( 7.420 0.000 12.624) 14.644 2.795 ( 4.057 0.000 12.313) 12.964 3.635 ( -0.626 0.000 5.175) 5.213 3.646 ( -1.530 0.000 4.264) 4.530 3.821 ( 1.488 0.000 -5.880) 6.065 3.848 ( -1.453 0.000 -4.207) 4.451 4.182 ( 1.756 0.000 -1.780) 2.500 4.415 ( 6.281 0.000 -5.417) 8.294 4.658 ( -7.307 0.000 -2.817) 7.831 4.696 ( -1.398 0.000 -2.854) 3.178======================= Grid point 255 (84/140) =======================q-point: ( 0.38 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.015 ( 5.656 0.000 -1.126) 5.767 1.107 ( 1.514 0.000 2.885) 3.259 1.201 ( -1.831 0.000 5.185) 5.498 1.202 ( 1.562 0.000 -3.532) 3.862 1.532 ( -4.500 0.000 0.671) 4.550 1.652 ( -4.490 0.000 -1.168) 4.639 1.819 ( 2.535 0.000 -6.027) 6.538 2.044 ( -6.201 0.000 -6.936) 9.304 2.732 ( 5.437 0.000 15.712) 16.627 2.837 ( 0.335 0.000 14.798) 14.802 3.622 ( -0.767 0.000 4.394) 4.461 3.624 ( -0.550 0.000 5.377) 5.405 3.838 ( 0.265 0.000 -3.652) 3.662 3.846 ( 0.764 0.000 -4.705) 4.766 4.240 ( 4.395 0.000 -3.117) 5.388 4.502 ( -6.894 0.000 -7.333) 10.065 4.527 ( 3.584 0.000 -1.191) 3.777 4.661 ( -2.320 0.000 -3.871) 4.514======================= Grid point 256 (85/140) =======================q-point: (-0.50 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 124Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.123 ( -2.645 0.000 -4.764) 5.449 1.123 ( 2.645 0.000 -4.764) 5.449 1.173 ( -1.057 0.000 4.288) 4.416 1.173 ( 1.057 0.000 4.288) 4.416 1.540 ( -4.707 0.000 -0.063) 4.708 1.540 ( 4.707 0.000 -0.063) 4.708 1.922 ( -6.328 0.000 -6.709) 9.222 1.922 ( 6.328 0.000 -6.709) 9.222 2.812 ( -2.761 0.000 16.194) 16.428 2.812 ( 2.761 0.000 16.194) 16.428 3.617 ( -0.112 0.000 4.957) 4.958 3.617 ( 0.112 0.000 4.957) 4.958 3.848 ( -0.419 0.000 -3.721) 3.744 3.848 ( 0.419 0.000 -3.721) 3.744 4.353 ( -7.086 0.000 -3.877) 8.078 4.353 ( 7.086 0.000 -3.877) 8.078 4.605 ( -3.455 0.000 -4.505) 5.678 4.605 ( 3.455 0.000 -4.505) 5.678======================= Grid point 261 (86/140) =======================q-point: ( 0.00 0.14 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 215Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.923 ( 0.000 -2.594 5.629) 6.198 0.933 ( 0.000 4.608 5.933) 7.512 1.133 ( 0.000 -0.249 4.143) 4.150 1.340 ( 0.000 3.634 5.252) 6.386 1.448 ( 0.000 -0.842 -1.363) 1.602 1.812 ( 0.000 -1.452 -4.119) 4.368 2.073 ( 0.000 -15.746 -4.633) 16.413 2.180 ( 0.000 -4.661 5.612) 7.295 2.514 ( 0.000 6.610 3.520) 7.489 2.736 ( 0.000 10.027 11.300) 15.107 3.622 ( 0.000 -2.704 4.082) 4.897 3.676 ( 0.000 -0.698 4.296) 4.352 3.801 ( 0.000 1.343 -6.309) 6.450 3.883 ( 0.000 -3.385 -4.087) 5.307 4.211 ( 0.000 0.535 -2.124) 2.190 4.283 ( 0.000 8.225 -3.812) 9.065 4.709 ( 0.000 -1.202 -1.887) 2.237 4.777 ( 0.000 -3.935 -3.527) 5.285======================= Grid point 262 (87/140) =======================q-point: ( 0.12 0.14 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.892 ( -0.519 -1.379 5.413) 5.610 0.994 ( 3.522 1.622 5.252) 6.528 1.148 ( 1.373 1.069 3.132) 3.582 1.287 ( -3.172 2.179 3.428) 5.154 1.525 ( 5.664 0.527 -0.497) 5.711 1.765 ( -5.350 -1.864 -2.935) 6.380 1.932 ( -7.387 -11.365 -5.333) 14.566 2.327 ( 7.429 -5.261 13.726) 16.470 2.445 ( -4.281 6.527 -6.350) 10.062 2.786 ( 3.515 6.693 13.535) 15.504 3.613 ( -0.704 -2.450 4.073) 4.805 3.679 ( 0.120 -0.066 4.123) 4.126 3.775 ( -1.711 -0.863 -5.102) 5.450 3.902 ( 1.301 0.238 -4.868) 5.045 4.192 ( -1.070 1.727 -1.789) 2.707 4.336 ( 4.403 4.560 -4.666) 7.871 4.658 ( -4.559 -4.451 -1.885) 6.644 4.780 ( -0.236 -0.428 -3.218) 3.255======================= Grid point 263 (88/140) =======================q-point: ( 0.25 0.14 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.909 ( 2.206 -2.846 3.434) 4.976 1.063 ( 3.584 0.798 2.569) 4.481 1.173 ( 0.937 1.695 1.039) 2.198 1.248 ( -0.843 1.864 3.979) 4.474 1.609 ( -6.002 -3.420 -2.712) 7.421 1.632 ( 0.859 -1.553 -0.921) 2.000 1.837 ( -2.351 -3.369 -5.547) 6.903 2.278 ( -7.044 8.248 4.523) 11.752 2.531 ( 7.970 -5.672 2.551) 10.110 2.835 ( 1.227 2.315 15.641) 15.859 3.604 ( -0.000 -1.297 3.840) 4.053 3.675 ( -0.562 1.170 4.244) 4.439 3.758 ( 0.093 -2.452 -3.839) 4.556 3.917 ( -0.118 2.826 -5.050) 5.789 4.185 ( 0.570 0.340 -1.798) 1.916 4.428 ( 4.296 0.458 -7.351) 8.526 4.554 ( -5.304 -4.986 0.007) 7.280 4.760 ( -1.829 2.141 -3.264) 4.311======================= Grid point 264 (89/140) =======================q-point: ( 0.38 0.14 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.976 ( 4.632 -3.983 -0.815) 6.163 1.122 ( 1.558 0.252 -2.442) 2.907 1.180 ( -0.142 -0.157 1.396) 1.412 1.240 ( -0.418 2.841 4.392) 5.247 1.479 ( -3.603 -4.042 0.337) 5.425 1.610 ( -4.852 -2.709 -1.529) 5.764 1.873 ( 5.475 4.420 -5.287) 8.802 2.139 ( -7.176 7.597 -2.494) 10.743 2.671 ( 6.297 -4.992 10.138) 12.936 2.830 ( -1.676 -1.125 15.797) 15.925 3.614 ( 0.982 0.489 4.201) 4.342 3.660 ( -0.991 1.846 4.858) 5.291 3.779 ( 2.070 -2.834 -3.816) 5.185 3.891 ( -2.411 1.468 -4.482) 5.297 4.221 ( 3.115 -1.529 -2.732) 4.416 4.407 ( -5.520 -6.599 -5.853) 10.406 4.552 ( 4.310 2.202 -1.714) 5.134 4.711 ( -3.206 2.741 -3.511) 5.488======================= Grid point 265 (90/140) =======================q-point: (-0.50 0.14 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 211Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.076 ( -5.039 -4.404 -5.162) 8.452 1.076 ( 5.039 -4.404 -5.162) 8.452 1.209 ( -2.500 2.961 4.521) 5.954 1.209 ( 2.500 2.961 4.521) 5.954 1.502 ( -4.898 -2.277 0.291) 5.409 1.502 ( 4.898 -2.277 0.291) 5.409 2.001 ( -7.067 6.356 -5.076) 10.775 2.001 ( 7.067 6.356 -5.076) 10.775 2.773 ( -4.167 -3.509 14.104) 15.120 2.773 ( 4.167 -3.509 14.104) 15.120 3.637 ( -1.262 1.733 4.914) 5.361 3.637 ( 1.262 1.733 4.914) 5.361 3.833 ( -3.232 -1.423 -4.191) 5.481 3.833 ( 3.232 -1.423 -4.191) 5.481 4.301 ( -5.007 -3.959 -3.777) 7.417 4.301 ( 5.007 -3.959 -3.777) 7.417 4.638 ( -4.215 2.419 -3.434) 5.951 4.638 ( 4.215 2.419 -3.434) 5.951======================= Grid point 270 (91/140) =======================q-point: ( 0.00 0.29 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 215Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.899 ( 0.000 1.345 2.062) 2.462 1.044 ( 0.000 4.826 3.262) 5.825 1.140 ( 0.000 1.128 4.721) 4.854 1.434 ( 0.000 4.861 1.507) 5.089 1.437 ( 0.000 0.327 -2.951) 2.969 1.714 ( 0.000 -14.070 -6.030) 15.308 1.786 ( 0.000 -4.260 -1.558) 4.536 2.033 ( 0.000 -8.888 -4.985) 10.191 2.685 ( 0.000 8.641 14.214) 16.634 2.896 ( 0.000 4.694 12.475) 13.329 3.571 ( 0.000 -1.432 3.048) 3.368 3.653 ( 0.000 -1.580 4.417) 4.691 3.841 ( 0.000 2.100 -5.554) 5.938 3.849 ( 0.000 -0.192 -2.480) 2.488 4.238 ( 0.000 2.451 -2.677) 3.630 4.442 ( 0.000 6.484 -5.237) 8.335 4.659 ( 0.000 -7.007 -3.140) 7.679 4.674 ( 0.000 -1.981 -2.864) 3.482======================= Grid point 271 (92/140) =======================q-point: ( 0.12 0.29 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.863 ( -2.436 0.195 2.681) 3.628 1.068 ( 1.809 3.961 2.098) 4.834 1.170 ( 2.101 0.631 3.657) 4.265 1.342 ( -3.524 3.090 0.443) 4.708 1.552 ( 5.497 1.682 -2.014) 6.091 1.635 ( -8.064 -11.828 -3.205) 14.670 1.752 ( 0.534 -2.492 -4.564) 5.227 2.162 ( 9.632 -9.381 -1.079) 13.489 2.629 ( -5.166 9.285 9.765) 14.431 2.893 ( -0.709 2.869 14.169) 14.474 3.573 ( 0.438 -0.767 2.682) 2.824 3.665 ( 1.046 -1.243 4.282) 4.580 3.782 ( -2.877 1.401 -3.348) 4.631 3.905 ( 2.626 -0.283 -4.265) 5.017 4.228 ( -1.045 2.221 -2.388) 3.425 4.446 ( -0.433 4.591 -7.517) 8.819 4.554 ( -4.955 -4.502 0.102) 6.696 4.746 ( 2.630 -2.709 -3.361) 5.055======================= Grid point 272 (93/140) =======================q-point: ( 0.25 0.29 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.837 ( 0.122 -2.499 2.279) 3.385 1.092 ( -0.281 -0.861 -3.424) 3.542 1.196 ( 1.361 1.617 3.590) 4.166 1.311 ( -0.010 4.130 2.767) 4.971 1.480 ( -6.590 -6.471 -0.719) 9.264 1.609 ( -0.243 -1.932 -3.154) 3.707 1.825 ( 6.903 2.608 -3.585) 8.204 2.338 ( 7.019 -7.226 10.439) 14.507 2.515 ( -5.228 8.190 -3.389) 10.290 2.858 ( -2.879 -0.347 14.951) 15.230 3.593 ( 1.594 0.317 2.061) 2.625 3.684 ( 0.740 -0.376 4.015) 4.100 3.740 ( -1.390 0.695 -2.163) 2.663 3.933 ( -0.202 -1.585 -4.756) 5.017 4.201 ( -1.441 1.313 -1.859) 2.694 4.374 ( -5.500 -4.417 -6.784) 9.787 4.542 ( 2.609 3.092 0.248) 4.054 4.769 ( -0.171 -1.202 -2.900) 3.144======================= Grid point 273 (94/140) =======================q-point: ( 0.38 0.29 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.869 ( 3.090 -5.016 -0.302) 5.900 1.042 ( -4.238 -6.804 -6.166) 10.113 1.241 ( 2.374 4.174 3.475) 5.928 1.304 ( -1.228 2.876 2.073) 3.752 1.415 ( 0.681 -1.139 2.629) 2.945 1.567 ( -3.628 -1.662 -1.101) 4.140 1.984 ( 8.796 6.095 -2.824) 11.067 2.313 ( -7.283 7.361 9.180) 13.838 2.550 ( 6.658 -5.466 -2.416) 8.947 2.784 ( -4.740 -3.194 12.863) 14.076 3.634 ( 2.557 1.129 2.560) 3.790 3.690 ( -0.183 0.816 4.161) 4.244 3.734 ( 1.020 -1.079 -2.615) 3.007 3.885 ( -4.555 -2.495 -5.339) 7.449 4.191 ( 0.673 -0.879 -1.938) 2.232 4.282 ( -3.819 -4.515 -4.193) 7.249 4.610 ( 3.929 3.052 -1.097) 5.094 4.744 ( -2.327 0.303 -2.241) 3.245======================= Grid point 274 (95/140) =======================q-point: (-0.50 0.29 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 211Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.949 ( -4.868 -6.838 -3.860) 9.239 0.949 ( 4.868 -6.838 -3.860) 9.239 1.275 ( -1.501 2.830 2.491) 4.058 1.275 ( 1.501 2.830 2.491) 4.058 1.481 ( -4.767 0.255 1.619) 5.041 1.481 ( 4.767 0.255 1.619) 5.041 2.154 ( -8.618 7.712 0.347) 11.570 2.154 ( 8.618 7.712 0.347) 11.570 2.677 ( -6.139 -5.231 7.649) 11.116 2.677 ( 6.139 -5.231 7.649) 11.116 3.676 ( -1.377 1.624 4.456) 4.938 3.676 ( 1.377 1.624 4.456) 4.938 3.788 ( -4.491 -2.688 -5.179) 7.364 3.788 ( 4.491 -2.688 -5.179) 7.364 4.223 ( -2.403 -2.935 -2.726) 4.671 4.223 ( 2.403 -2.935 -2.726) 4.671 4.685 ( -3.630 1.775 -1.673) 4.374 4.685 ( 3.630 1.775 -1.673) 4.374======================= Grid point 279 (96/140) =======================q-point: ( 0.00 0.43 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 215Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.992 ( 0.000 6.485 -3.435) 7.338 1.088 ( 0.000 -1.321 -0.510) 1.416 1.193 ( 0.000 4.556 5.038) 6.793 1.370 ( 0.000 -11.174 -0.349) 11.179 1.525 ( 0.000 1.919 -5.074) 5.425 1.525 ( 0.000 3.107 -1.676) 3.530 1.740 ( 0.000 -0.289 -3.189) 3.202 1.835 ( 0.000 -8.681 -6.077) 10.597 2.847 ( 0.000 6.196 15.726) 16.902 2.930 ( 0.000 -1.359 14.219) 14.283 3.571 ( 0.000 1.280 2.817) 3.094 3.611 ( 0.000 -2.194 3.683) 4.288 3.859 ( 0.000 0.827 -2.131) 2.286 3.869 ( 0.000 0.290 -3.079) 3.092 4.331 ( 0.000 6.435 -3.916) 7.533 4.493 ( 0.000 -8.137 -5.054) 9.579 4.555 ( 0.000 4.031 -3.410) 5.280 4.626 ( 0.000 -2.714 -3.803) 4.672======================= Grid point 280 (97/140) =======================q-point: ( 0.12 0.43 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.931 ( -4.749 6.052 -2.098) 7.974 1.068 ( -3.030 -5.024 -3.190) 6.678 1.216 ( 2.289 4.951 4.952) 7.367 1.357 ( -0.276 -7.090 2.774) 7.619 1.467 ( -2.822 3.017 -3.429) 5.369 1.557 ( -0.482 -3.019 -3.652) 4.763 1.780 ( 6.134 5.625 -3.697) 9.107 1.953 ( 9.212 -9.787 -4.100) 14.052 2.803 ( -4.269 6.741 13.432) 15.623 2.900 ( -3.066 -2.212 13.860) 14.367 3.585 ( 1.367 1.652 2.708) 3.454 3.628 ( 1.568 -2.132 3.753) 4.592 3.826 ( -2.334 2.529 -2.722) 4.388 3.879 ( -0.020 -2.168 -3.109) 3.791 4.301 ( -2.718 4.685 -3.398) 6.394 4.413 ( -6.180 -5.398 -4.982) 9.600 4.579 ( 2.182 4.567 -2.510) 5.650 4.673 ( 3.011 -4.100 -3.520) 6.186======================= Grid point 281 (98/140) =======================q-point: ( 0.25 0.43 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.847 ( -3.367 3.794 -1.096) 5.190 0.979 ( -5.238 -7.619 -4.551) 10.305 1.272 ( 2.987 4.440 4.419) 6.940 1.366 ( 0.173 -4.411 3.567) 5.676 1.420 ( -1.239 5.596 -1.385) 5.896 1.536 ( -1.096 -4.826 -2.715) 5.644 1.944 ( 9.714 8.149 -2.219) 12.872 2.142 ( 9.717 -10.000 0.427) 13.950 2.695 ( -6.579 7.564 7.356) 12.434 2.816 ( -5.415 -3.814 11.573) 13.334 3.619 ( 2.023 2.031 2.200) 3.614 3.662 ( 1.702 -1.679 3.665) 4.376 3.778 ( -2.396 2.905 -2.807) 4.697 3.860 ( -2.038 -4.496 -4.271) 6.528 4.241 ( -3.190 2.333 -2.407) 4.628 4.296 ( -5.237 -2.978 -3.844) 7.147 4.627 ( 2.569 4.469 -1.533) 5.378 4.716 ( 1.365 -3.636 -2.295) 4.512======================= Grid point 282 (99/140) =======================q-point: ( 0.38 0.43 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.811 ( -0.295 0.313 -1.174) 1.250 0.889 ( -3.870 -6.476 -3.722) 8.413 1.310 ( 0.727 2.283 1.976) 3.105 1.339 ( -1.826 -0.187 -0.762) 1.987 1.443 ( 2.733 3.569 3.597) 5.757 1.520 ( -0.711 -3.037 0.568) 3.171 2.135 ( 9.650 8.156 2.297) 12.842 2.309 ( 6.391 -7.229 11.766) 15.217 2.567 ( -5.554 6.399 -4.750) 9.714 2.696 ( -6.715 -5.192 6.040) 10.417 3.661 ( 2.314 1.545 1.378) 3.104 3.690 ( 1.105 -0.785 3.398) 3.659 3.740 ( -1.393 1.502 -2.460) 3.201 3.802 ( -3.696 -4.269 -5.348) 7.777 4.191 ( -1.579 0.781 -1.691) 2.442 4.219 ( -2.800 -1.882 -2.436) 4.161 4.674 ( 2.190 2.934 -0.684) 3.725 4.726 ( -0.232 -1.823 -1.077) 2.130======================= Grid point 283 (100/140) =======================q-point: (-0.50 0.43 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 211Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.831 ( -2.101 -3.418 -2.277) 4.613 0.831 ( 2.101 -3.418 -2.277) 4.613 1.317 ( -0.483 0.996 -0.294) 1.146 1.317 ( 0.483 0.996 -0.294) 1.146 1.495 ( -2.109 0.594 3.182) 3.863 1.495 ( 2.109 0.594 3.182) 3.863 2.303 ( -6.733 5.367 12.776) 15.407 2.303 ( 6.733 5.367 12.776) 15.407 2.569 ( -5.561 -4.268 -5.400) 8.849 2.569 ( 5.561 -4.268 -5.400) 8.849 3.700 ( -0.716 0.592 3.842) 3.953 3.700 ( 0.716 0.592 3.842) 3.953 3.737 ( -2.036 -1.595 -5.653) 6.217 3.737 ( 2.036 -1.595 -5.653) 6.217 4.184 ( -0.777 -0.819 -1.690) 2.032 4.184 ( 0.777 -0.819 -1.690) 2.032 4.710 ( -1.407 0.593 -0.468) 1.597 4.710 ( 1.407 0.593 -0.468) 1.597======================= Grid point 315 (101/140) =======================q-point: ( 0.00 0.00 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.980 ( 0.000 0.000 2.775) 2.775 1.002 ( 0.000 0.000 0.442) 0.442 1.277 ( 0.000 0.000 8.100) 8.100 1.447 ( 0.000 0.000 7.501) 7.501 1.453 ( 0.000 0.000 -0.265) 0.265 1.724 ( 0.000 0.000 -6.144) 6.144 2.132 ( 0.000 0.000 -6.453) 6.453 2.223 ( 0.000 0.000 -9.565) 9.565 2.610 ( 0.000 0.000 17.053) 17.053 2.830 ( 0.000 0.000 9.447) 9.447 3.669 ( 0.000 0.000 -4.693) 4.693 3.724 ( 0.000 0.000 2.660) 2.660 3.742 ( 0.000 0.000 1.863) 1.863 3.804 ( 0.000 0.000 -8.181) 8.181 4.147 ( 0.000 0.000 -0.074) 0.074 4.172 ( 0.000 0.000 -1.322) 1.322 4.705 ( 0.000 0.000 -0.241) 0.241 4.754 ( 0.000 0.000 -2.768) 2.768======================= Grid point 316 (102/140) =======================q-point: ( 0.12 0.00 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.992 ( 0.903 0.000 3.060) 3.190 1.028 ( 2.432 0.000 0.100) 2.434 1.257 ( -1.911 0.000 6.864) 7.125 1.343 ( -4.693 0.000 2.778) 5.454 1.553 ( 4.591 0.000 2.876) 5.418 1.699 ( -2.638 0.000 -4.713) 5.401 2.024 ( -9.114 0.000 -4.222) 10.044 2.145 ( -6.647 0.000 -8.780) 11.013 2.715 ( 8.905 0.000 15.336) 17.734 2.912 ( 7.040 0.000 9.397) 11.742 3.667 ( -0.068 0.000 -5.590) 5.591 3.723 ( -0.135 0.000 2.729) 2.733 3.728 ( -1.762 0.000 0.248) 1.779 3.781 ( -1.318 0.000 -5.450) 5.607 4.153 ( 0.517 0.000 0.197) 0.553 4.216 ( 3.847 0.000 -3.064) 4.918 4.691 ( -1.375 0.000 -0.643) 1.518 4.719 ( -3.425 0.000 -2.166) 4.052======================= Grid point 317 (103/140) =======================q-point: ( 0.25 0.00 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.997 ( -0.548 0.000 2.650) 2.706 1.075 ( 1.457 0.000 -1.465) 2.066 1.220 ( -1.060 0.000 4.521) 4.644 1.287 ( -1.029 0.000 1.328) 1.680 1.624 ( -4.734 0.000 -1.532) 4.976 1.624 ( 2.582 0.000 0.597) 2.650 1.837 ( -8.995 0.000 -2.170) 9.253 2.014 ( -6.317 0.000 -8.174) 10.331 2.899 ( 9.248 0.000 15.213) 17.803 3.050 ( 6.220 0.000 11.374) 12.963 3.674 ( 0.826 0.000 -7.996) 8.039 3.682 ( -2.277 0.000 -2.370) 3.286 3.720 ( 0.023 0.000 3.248) 3.248 3.771 ( -0.010 0.000 -1.858) 1.859 4.165 ( 0.739 0.000 0.264) 0.784 4.292 ( 3.334 0.000 -6.089) 6.942 4.633 ( -5.023 0.000 -0.345) 5.035 4.655 ( -2.243 0.000 -1.466) 2.680======================= Grid point 318 (104/140) =======================q-point: ( 0.38 0.00 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.987 ( 0.130 0.000 -1.031) 1.039 1.060 ( -2.366 0.000 -4.453) 5.042 1.234 ( 1.848 0.000 3.700) 4.136 1.282 ( -0.232 0.000 2.469) 2.479 1.542 ( -2.826 0.000 0.680) 2.907 1.612 ( -4.484 0.000 -2.525) 5.146 1.748 ( 1.116 0.000 -0.707) 1.321 1.904 ( -5.131 0.000 -6.846) 8.556 3.053 ( 6.256 0.000 15.966) 17.148 3.133 ( 2.180 0.000 14.148) 14.315 3.655 ( -0.434 0.000 -2.845) 2.878 3.679 ( -0.619 0.000 -4.839) 4.878 3.741 ( 2.008 0.000 -0.766) 2.149 3.774 ( 0.221 0.000 -1.400) 1.417 4.188 ( 1.938 0.000 -1.411) 2.397 4.316 ( -1.508 0.000 -8.111) 8.250 4.557 ( -1.786 0.000 1.418) 2.281 4.608 ( -2.439 0.000 -1.735) 2.994======================= Grid point 319 (105/140) =======================q-point: (-0.50 0.00 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.011 ( -2.213 0.000 -4.824) 5.307 1.011 ( 2.213 0.000 -4.824) 5.307 1.266 ( -1.308 0.000 3.839) 4.056 1.266 ( 1.308 0.000 3.839) 4.056 1.536 ( -2.185 0.000 -0.266) 2.201 1.536 ( 2.185 0.000 -0.266) 2.201 1.811 ( -4.348 0.000 -4.238) 6.072 1.811 ( 4.348 0.000 -4.238) 6.072 3.134 ( -2.046 0.000 15.759) 15.892 3.134 ( 2.046 0.000 15.759) 15.892 3.662 ( -0.874 0.000 -2.948) 3.075 3.662 ( 0.874 0.000 -2.948) 3.075 3.771 ( -0.750 0.000 -1.834) 1.982 3.771 ( 0.750 0.000 -1.834) 1.982 4.249 ( -4.143 0.000 -5.091) 6.564 4.249 ( 4.143 0.000 -5.091) 6.564 4.565 ( -1.827 0.000 -0.525) 1.901 4.565 ( 1.827 0.000 -0.525) 1.901======================= Grid point 324 (106/140) =======================q-point: ( 0.00 0.14 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 210Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.989 ( 0.000 -1.427 1.720) 2.235 1.008 ( 0.000 2.485 1.662) 2.989 1.248 ( 0.000 -2.003 6.842) 7.129 1.430 ( 0.000 -2.033 -1.048) 2.287 1.459 ( 0.000 1.008 6.529) 6.606 1.709 ( 0.000 -1.502 -5.842) 6.032 1.970 ( 0.000 -12.375 -3.910) 12.978 2.097 ( 0.000 -9.135 -7.997) 12.141 2.761 ( 0.000 11.086 15.366) 18.948 2.965 ( 0.000 9.835 9.234) 13.491 3.661 ( 0.000 -0.456 -6.504) 6.520 3.670 ( 0.000 -4.319 -0.176) 4.323 3.742 ( 0.000 -0.033 2.174) 2.175 3.796 ( 0.000 -0.100 -3.712) 3.714 4.182 ( 0.000 0.885 -0.716) 1.139 4.218 ( 0.000 5.301 -2.587) 5.898 4.685 ( 0.000 -1.783 -0.545) 1.864 4.719 ( 0.000 -3.242 -2.316) 3.984======================= Grid point 325 (107/140) =======================q-point: ( 0.12 0.14 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.965 ( -0.649 -2.001 2.136) 2.998 1.055 ( 2.281 1.387 1.144) 2.904 1.238 ( -0.698 -0.917 5.511) 5.630 1.341 ( -4.269 -0.211 1.632) 4.575 1.543 ( 4.047 -0.829 1.850) 4.526 1.687 ( -3.118 -1.128 -4.251) 5.392 1.828 ( -7.261 -11.143 -3.849) 13.846 2.215 ( 4.531 -2.328 -8.542) 9.946 2.696 ( -2.367 4.301 14.738) 15.534 3.054 ( 6.062 8.464 11.962) 15.858 3.629 ( -1.991 -3.481 -4.248) 5.841 3.684 ( 0.719 -0.662 -2.247) 2.450 3.743 ( 0.105 0.179 2.083) 2.094 3.800 ( 0.184 0.865 -4.223) 4.315 4.167 ( -0.673 1.210 -0.773) 1.586 4.254 ( 2.497 2.949 -3.232) 5.037 4.633 ( -3.867 -3.798 -0.722) 5.468 4.731 ( 0.022 -0.332 -1.748) 1.779======================= Grid point 326 (108/140) =======================q-point: ( 0.25 0.14 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.961 ( -0.111 -3.267 1.918) 3.790 1.065 ( -1.195 -1.243 -1.348) 2.189 1.227 ( -0.267 0.719 3.386) 3.471 1.304 ( 0.441 1.735 1.432) 2.293 1.567 ( -5.397 -3.844 -1.285) 6.749 1.601 ( -0.296 -3.157 -1.999) 3.749 1.769 ( 0.070 -1.400 -0.860) 1.644 2.185 ( -6.523 9.862 -7.367) 13.932 2.756 ( 7.650 -7.977 13.147) 17.176 3.141 ( 2.399 3.748 14.341) 15.015 3.601 ( -0.529 -3.177 -4.321) 5.389 3.703 ( 1.285 0.467 -2.164) 2.560 3.743 ( -0.221 0.787 2.068) 2.223 3.798 ( -0.453 1.858 -5.036) 5.387 4.163 ( 0.190 0.077 -0.422) 0.469 4.290 ( 0.759 -0.713 -5.611) 5.707 4.564 ( -2.570 -2.604 0.446) 3.686 4.712 ( -1.889 2.012 -1.644) 3.212======================= Grid point 327 (109/140) =======================q-point: ( 0.38 0.14 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.956 ( -0.048 -3.295 -0.816) 3.395 1.025 ( -2.692 -3.220 -4.788) 6.367 1.246 ( 2.169 1.512 3.179) 4.135 1.317 ( 0.037 2.305 2.592) 3.469 1.487 ( -1.503 -2.965 0.647) 3.387 1.575 ( -2.918 -2.009 -1.671) 3.917 1.805 ( 3.448 4.195 -1.374) 5.601 2.033 ( -7.939 10.147 -6.238) 14.314 2.925 ( 8.597 -9.053 13.174) 18.150 3.143 ( -2.054 -1.608 15.012) 15.237 3.616 ( 1.998 -1.822 -4.808) 5.516 3.718 ( -0.967 1.305 -3.407) 3.774 3.739 ( 0.680 0.434 2.338) 2.473 3.782 ( -1.104 0.160 -3.750) 3.913 4.177 ( 1.382 -0.832 -1.302) 2.073 4.272 ( -2.380 -3.543 -6.125) 7.465 4.553 ( 1.395 1.110 0.553) 1.867 4.662 ( -3.040 3.119 -1.513) 4.610======================= Grid point 328 (110/140) =======================q-point: (-0.50 0.14 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 210Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.975 ( -2.013 -3.488 -4.252) 5.856 0.975 ( 2.013 -3.488 -4.252) 5.856 1.294 ( -2.264 1.875 3.392) 4.489 1.294 ( 2.264 1.875 3.392) 4.489 1.508 ( -3.110 -1.012 0.479) 3.305 1.508 ( 3.110 -1.012 0.479) 3.305 1.897 ( -5.962 7.073 -4.606) 10.334 1.897 ( 5.962 7.073 -4.606) 10.334 3.067 ( -5.739 -5.995 14.470) 16.681 3.067 ( 5.739 -5.995 14.470) 16.681 3.671 ( -3.232 0.236 -4.632) 5.653 3.671 ( 3.232 0.236 -4.632) 5.653 3.760 ( -1.135 -0.777 -0.171) 1.386 3.760 ( 1.135 -0.777 -0.171) 1.386 4.218 ( -2.745 -2.280 -3.717) 5.153 4.218 ( 2.745 -2.280 -3.717) 5.153 4.601 ( -3.096 2.853 -0.804) 4.287 4.601 ( 3.096 2.853 -0.804) 4.287======================= Grid point 333 (111/140) =======================q-point: ( 0.00 0.29 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 210Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.943 ( 0.000 -2.246 2.615) 3.447 1.062 ( 0.000 1.491 -1.556) 2.155 1.231 ( 0.000 0.909 4.391) 4.484 1.384 ( 0.000 -1.497 -2.874) 3.240 1.486 ( 0.000 1.470 3.778) 4.054 1.627 ( 0.000 -8.320 -2.363) 8.649 1.737 ( 0.000 -6.234 -2.364) 6.667 1.894 ( 0.000 -9.615 -7.760) 12.355 2.997 ( 0.000 10.255 15.928) 18.944 3.148 ( 0.000 6.224 11.635) 13.196 3.591 ( 0.000 -2.391 -1.562) 2.856 3.656 ( 0.000 -0.470 -7.442) 7.457 3.754 ( 0.000 1.846 0.644) 1.955 3.803 ( 0.000 0.672 -1.807) 1.927 4.203 ( 0.000 1.150 -0.456) 1.237 4.321 ( 0.000 3.603 -6.018) 7.014 4.628 ( 0.000 -4.792 -0.635) 4.834 4.637 ( 0.000 -2.549 -1.129) 2.788======================= Grid point 334 (112/140) =======================q-point: ( 0.12 0.29 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.910 ( -2.402 -2.661 2.207) 4.210 1.065 ( -0.904 -1.112 -2.089) 2.533 1.241 ( 0.737 1.179 3.361) 3.637 1.348 ( -1.367 1.629 -0.069) 2.128 1.522 ( 1.961 -1.418 -1.030) 2.629 1.600 ( -6.484 -7.788 -0.039) 10.134 1.680 ( 2.983 -1.146 -2.188) 3.873 2.056 ( 11.291 -10.133 -6.808) 16.629 2.885 ( -8.870 10.779 13.246) 19.244 3.181 ( 0.997 2.918 13.887) 14.225 3.571 ( -1.083 -1.235 -3.190) 3.588 3.682 ( 1.821 -0.393 -4.876) 5.220 3.750 ( -0.215 0.895 1.716) 1.948 3.815 ( 0.791 0.684 -3.539) 3.690 4.195 ( -0.836 1.326 -0.786) 1.753 4.306 ( -1.782 1.258 -5.802) 6.198 4.564 ( -2.400 -1.988 0.409) 3.143 4.698 ( 2.492 -2.630 -1.585) 3.955======================= Grid point 335 (113/140) =======================q-point: ( 0.25 0.29 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.872 ( -1.349 -4.293 1.309) 4.687 1.009 ( -4.266 -4.551 -4.068) 7.447 1.262 ( 1.660 3.085 2.516) 4.313 1.349 ( 0.332 1.861 1.241) 2.261 1.491 ( -3.572 -2.236 1.155) 4.370 1.551 ( 1.063 -1.665 -2.384) 3.096 1.777 ( 6.135 1.920 -0.828) 6.482 2.257 ( 7.598 -5.217 -7.896) 12.137 2.717 ( -6.511 6.168 12.975) 15.773 3.156 ( -3.384 -2.042 14.081) 14.625 3.563 ( 0.280 -0.349 -3.780) 3.806 3.712 ( 1.232 -0.146 -2.500) 2.791 3.750 ( 0.203 0.163 2.308) 2.323 3.814 ( -1.328 -0.632 -5.477) 5.671 4.175 ( -1.034 1.000 -0.804) 1.648 4.254 ( -3.021 -2.063 -4.571) 5.854 4.555 ( 1.334 1.611 0.600) 2.176 4.725 ( 0.253 -0.788 -1.583) 1.786======================= Grid point 336 (114/140) =======================q-point: ( 0.38 0.29 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.857 ( -0.077 -5.164 -0.634) 5.204 0.928 ( -3.648 -5.664 -4.689) 8.208 1.291 ( 1.041 2.138 1.289) 2.705 1.341 ( -1.070 -0.106 1.504) 1.849 1.476 ( 1.872 1.884 3.183) 4.145 1.561 ( -0.313 0.587 0.444) 0.800 1.912 ( 7.799 6.252 -3.263) 10.515 2.258 ( -7.064 9.296 -7.005) 13.616 2.727 ( 7.232 -8.182 12.352) 16.487 3.057 ( -6.690 -6.085 13.348) 16.123 3.585 ( 2.123 -0.940 -5.032) 5.542 3.719 ( -1.539 -1.626 -5.762) 6.182 3.753 ( 0.045 0.366 2.201) 2.232 3.767 ( -2.192 -0.984 -1.173) 2.674 4.164 ( 0.085 -0.202 -0.799) 0.828 4.206 ( -1.896 -2.104 -3.029) 4.147 4.601 ( 3.058 2.990 -0.059) 4.277 4.709 ( -1.739 1.138 -1.224) 2.412======================= Grid point 337 (115/140) =======================q-point: (-0.50 0.29 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 210Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.874 ( -1.865 -5.461 -3.187) 6.592 0.874 ( 1.865 -5.461 -3.187) 6.592 1.313 ( -1.440 -0.029 1.108) 1.817 1.313 ( 1.440 -0.029 1.108) 1.817 1.531 ( -2.749 2.597 3.143) 4.917 1.531 ( 2.749 2.597 3.143) 4.917 2.082 ( -9.583 10.072 -5.153) 14.827 2.082 ( 9.583 10.072 -5.153) 14.827 2.901 ( -9.172 -9.242 12.164) 17.819 2.901 ( 9.172 -9.242 12.164) 17.819 3.647 ( -4.151 -2.222 -7.274) 8.665 3.647 ( 4.151 -2.222 -7.274) 8.665 3.755 ( -0.170 0.214 2.259) 2.276 3.755 ( 0.170 0.214 2.259) 2.276 4.177 ( -1.139 -1.336 -1.691) 2.438 4.177 ( 1.139 -1.336 -1.691) 2.438 4.662 ( -2.987 2.587 -0.702) 4.013 4.662 ( 2.987 2.587 -0.702) 4.013======================= Grid point 342 (116/140) =======================q-point: ( 0.00 0.43 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 210Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.937 ( 0.000 2.353 -1.563) 2.825 1.026 ( 0.000 -4.569 -4.806) 6.631 1.285 ( 0.000 4.086 4.075) 5.771 1.383 ( 0.000 -2.176 0.087) 2.178 1.463 ( 0.000 -1.620 -0.008) 1.620 1.504 ( 0.000 -0.661 -0.234) 0.701 1.674 ( 0.000 -1.137 -3.276) 3.468 1.717 ( 0.000 -6.089 -5.629) 8.292 3.162 ( 0.000 5.061 15.624) 16.423 3.212 ( 0.000 0.193 13.722) 13.724 3.582 ( 0.000 1.396 -2.419) 2.793 3.626 ( 0.000 -2.172 -3.645) 4.243 3.809 ( 0.000 2.107 -1.863) 2.812 3.820 ( 0.000 0.654 -1.492) 1.630 4.247 ( 0.000 3.430 -3.384) 4.818 4.332 ( 0.000 -3.030 -7.533) 8.120 4.561 ( 0.000 -0.581 0.857) 1.035 4.586 ( 0.000 -2.129 -0.874) 2.301======================= Grid point 343 (117/140) =======================q-point: ( 0.12 0.43 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.895 ( -3.655 1.937 -1.197) 4.307 0.984 ( -4.037 -5.534 -4.501) 8.196 1.306 ( 2.081 4.879 3.675) 6.453 1.416 ( 0.691 3.905 -0.460) 3.992 1.428 ( 0.037 -5.981 2.346) 6.425 1.500 ( -1.376 -3.316 -1.474) 3.881 1.708 ( 5.957 4.031 -3.173) 7.861 1.848 ( 9.865 -8.834 -5.674) 14.406 3.083 ( -7.161 7.215 13.773) 17.118 3.182 ( -3.662 -2.393 13.819) 14.495 3.586 ( 0.395 2.387 -3.182) 3.998 3.647 ( 1.624 -2.711 -3.195) 4.494 3.784 ( -1.660 1.945 -0.712) 2.655 3.817 ( -0.985 -0.859 -2.253) 2.605 4.233 ( -1.331 2.543 -2.711) 3.948 4.291 ( -3.506 -2.356 -5.709) 7.102 4.568 ( 1.489 2.070 0.184) 2.556 4.630 ( 3.095 -3.448 -1.085) 4.758======================= Grid point 344 (118/140) =======================q-point: ( 0.25 0.43 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.824 ( -3.194 0.411 -1.023) 3.379 0.892 ( -4.838 -5.431 -3.767) 8.192 1.342 ( 0.487 3.376 1.510) 3.730 1.372 ( -2.435 0.287 -0.085) 2.454 1.473 ( 1.932 0.512 3.690) 4.197 1.512 ( 3.285 -2.334 0.912) 4.131 1.870 ( 9.994 7.151 -4.037) 12.935 2.064 ( 12.018 -10.503 -5.856) 17.001 2.909 ( -10.314 9.421 11.703) 18.223 3.072 ( -7.516 -5.851 12.737) 15.904 3.590 ( -0.129 2.881 -4.620) 5.447 3.670 ( 0.255 -3.804 -4.707) 6.057 3.760 ( -0.599 0.797 1.065) 1.459 3.784 ( -2.001 -1.524 -1.540) 2.949 4.200 ( -1.896 1.266 -1.491) 2.724 4.224 ( -2.972 -1.009 -2.949) 4.307 4.612 ( 2.774 3.408 -0.275) 4.403 4.683 ( 2.121 -2.949 -1.081) 3.790======================= Grid point 345 (119/140) =======================q-point: ( 0.38 0.43 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 336Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.780 ( -1.168 -1.328 -1.557) 2.357 0.814 ( -2.935 -4.233 -3.241) 6.086 1.321 ( -1.500 0.796 -0.635) 1.813 1.333 ( -1.760 -0.458 0.128) 1.823 1.532 ( 3.389 2.695 4.808) 6.471 1.569 ( 1.964 -0.534 3.496) 4.045 2.082 ( 11.587 9.756 -4.903) 15.921 2.286 ( 9.230 -7.486 -6.957) 13.771 2.710 ( -8.586 7.243 11.936) 16.390 2.898 ( -10.116 -8.821 11.419) 17.622 3.587 ( 0.181 1.401 -5.801) 5.970 3.647 ( -2.285 -3.953 -7.490) 8.772 3.757 ( 0.088 0.168 1.936) 1.946 3.760 ( -0.367 -0.127 1.356) 1.411 4.169 ( -1.094 0.500 -0.667) 1.376 4.181 ( -1.567 -0.670 -1.335) 2.165 4.665 ( 2.427 2.770 -0.314) 3.696 4.708 ( 0.455 -1.182 -0.692) 1.443======================= Grid point 346 (120/140) =======================q-point: (-0.50 0.43 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 210Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.778 ( -0.867 -2.803 -2.509) 3.860 0.778 ( 0.867 -2.803 -2.509) 3.860 1.309 ( -0.431 -0.162 -0.377) 0.595 1.309 ( 0.431 -0.162 -0.377) 0.595 1.579 ( -1.044 1.358 4.549) 4.861 1.579 ( 1.044 1.358 4.549) 4.861 2.294 ( -8.614 8.417 -6.723) 13.793 2.294 ( 8.614 8.417 -6.723) 13.793 2.704 ( -8.207 -7.946 11.979) 16.553 2.704 ( 8.207 -7.946 11.979) 16.553 3.605 ( -1.669 -1.293 -6.901) 7.217 3.605 ( 1.669 -1.293 -6.901) 7.217 3.759 ( -0.031 0.080 1.972) 1.974 3.759 ( 0.031 0.080 1.972) 1.974 4.162 ( -0.358 -0.272 -0.651) 0.791 4.162 ( 0.358 -0.272 -0.651) 0.791 4.701 ( -1.192 0.974 -0.385) 1.587 4.701 ( 1.192 0.974 -0.385) 1.587======================= Grid point 378 (121/140) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 80Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.004 ( 0.000 0.000 -0.206) 0.206 1.004 ( 0.000 0.000 0.206) 0.206 1.411 ( 0.000 0.000 -4.676) 4.676 1.411 ( 0.000 0.000 4.676) 4.676 1.592 ( 0.000 0.000 -7.100) 7.100 1.592 ( 0.000 0.000 7.100) 7.100 2.092 ( 0.000 0.000 -2.823) 2.823 2.092 ( 0.000 0.000 2.823) 2.823 2.861 ( 0.000 0.000 -6.814) 6.814 2.861 ( 0.000 0.000 6.814) 6.814 3.664 ( 0.000 0.000 -4.590) 4.590 3.664 ( 0.000 0.000 4.590) 4.590 3.756 ( 0.000 0.000 -0.480) 0.480 3.756 ( 0.000 0.000 0.480) 0.480 4.153 ( 0.000 0.000 -0.604) 0.604 4.153 ( 0.000 0.000 0.604) 0.604 4.714 ( 0.000 0.000 -1.238) 1.238 4.714 ( 0.000 0.000 1.238) 1.238======================= Grid point 380 (122/140) =======================q-point: ( 0.12 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.024 ( 1.673 0.000 -0.212) 1.687 1.024 ( 1.673 0.000 0.212) 1.687 1.355 ( -4.535 0.000 -2.253) 5.064 1.355 ( -4.535 0.000 2.253) 5.064 1.615 ( 1.401 0.000 -3.359) 3.639 1.615 ( 1.401 0.000 3.359) 3.639 2.013 ( -7.029 0.000 -1.757) 7.245 2.013 ( -7.029 0.000 1.757) 7.245 2.951 ( 8.165 0.000 -4.545) 9.345 2.951 ( 8.165 0.000 4.545) 9.345 3.641 ( -2.076 0.000 -3.684) 4.229 3.641 ( -2.076 0.000 3.684) 4.229 3.758 ( 0.135 0.000 -0.612) 0.627 3.758 ( 0.135 0.000 0.612) 0.627 4.170 ( 1.518 0.000 -1.199) 1.935 4.170 ( 1.518 0.000 1.199) 1.935 4.691 ( -2.256 0.000 -0.295) 2.275 4.691 ( -2.256 0.000 0.295) 2.275======================= Grid point 382 (123/140) =======================q-point: ( 0.25 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.041 ( -0.817 0.000 -1.556) 1.757 1.041 ( -0.817 0.000 1.556) 1.757 1.283 ( -1.748 0.000 -1.596) 2.366 1.283 ( -1.748 0.000 1.596) 2.366 1.618 ( -1.435 0.000 -0.730) 1.610 1.618 ( -1.435 0.000 0.730) 1.610 1.872 ( -6.321 0.000 -3.524) 7.237 1.872 ( -6.321 0.000 3.524) 7.237 3.132 ( 9.599 0.000 -3.335) 10.162 3.132 ( 9.599 0.000 3.335) 10.162 3.596 ( -2.285 0.000 -2.135) 3.127 3.596 ( -2.285 0.000 2.135) 3.127 3.761 ( 0.234 0.000 -0.812) 0.845 3.761 ( 0.234 0.000 0.812) 0.845 4.198 ( 1.031 0.000 -2.910) 3.087 4.198 ( 1.031 0.000 2.910) 3.087 4.635 ( -3.188 0.000 -0.128) 3.191 4.635 ( -3.188 0.000 0.128) 3.191======================= Grid point 384 (124/140) =======================q-point: ( 0.38 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.994 ( -3.002 0.000 -1.902) 3.554 0.994 ( -3.002 0.000 1.902) 3.554 1.290 ( 1.417 0.000 -1.202) 1.858 1.290 ( 1.417 0.000 1.202) 1.858 1.567 ( -3.044 0.000 -1.506) 3.396 1.567 ( -3.044 0.000 1.506) 3.396 1.789 ( -2.412 0.000 -3.963) 4.639 1.789 ( -2.412 0.000 3.963) 4.639 3.294 ( 6.406 0.000 -2.170) 6.764 3.294 ( 6.406 0.000 2.170) 6.764 3.560 ( -1.327 0.000 -0.875) 1.589 3.560 ( -1.327 0.000 0.875) 1.589 3.768 ( 0.440 0.000 -0.708) 0.833 3.768 ( 0.440 0.000 0.708) 0.833 4.203 ( -0.461 0.000 -3.113) 3.147 4.203 ( -0.461 0.000 3.113) 3.147 4.581 ( -2.043 0.000 -0.646) 2.143 4.581 ( -2.043 0.000 0.646) 2.143======================= Grid point 386 (125/140) =======================q-point: (-0.50 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.960 ( 0.000 0.000 0.000) 0.000 0.960 ( 0.000 0.000 0.000) 0.000 1.307 ( 0.000 0.000 0.000) 0.000 1.307 ( 0.000 0.000 0.000) 0.000 1.533 ( 0.000 0.000 0.000) 0.000 1.533 ( 0.000 0.000 0.000) 0.000 1.767 ( 0.000 0.000 0.000) 0.000 1.767 ( 0.000 0.000 0.000) 0.000 3.359 ( 0.000 0.000 0.000) 0.000 3.359 ( 0.000 0.000 0.000) 0.000 3.546 ( -0.000 0.000 0.000) 0.000 3.546 ( 0.000 0.000 0.000) 0.000 3.773 ( 0.000 0.000 0.000) 0.000 3.773 ( 0.000 0.000 0.000) 0.000 4.194 ( 0.000 0.000 0.000) 0.000 4.194 ( 0.000 0.000 0.000) 0.000 4.561 ( 0.000 0.000 0.000) 0.000 4.561 ( 0.000 0.000 0.000) 0.000======================= Grid point 396 (126/140) =======================q-point: ( 0.00 0.14 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.013 ( 0.000 0.538 -0.523) 0.750 1.013 ( 0.000 0.538 0.523) 0.750 1.373 ( 0.000 -3.214 -5.086) 6.016 1.373 ( 0.000 -3.214 5.086) 6.016 1.588 ( 0.000 -0.411 -6.369) 6.382 1.588 ( 0.000 -0.411 6.369) 6.382 1.968 ( 0.000 -9.674 -3.010) 10.131 1.968 ( 0.000 -9.674 3.010) 10.131 3.001 ( 0.000 11.075 -6.080) 12.634 3.001 ( 0.000 11.075 6.080) 12.634 3.615 ( 0.000 -3.728 -2.473) 4.474 3.615 ( 0.000 -3.728 2.473) 4.474 3.766 ( 0.000 0.586 -0.525) 0.787 3.766 ( 0.000 0.586 0.525) 0.787 4.184 ( 0.000 2.428 -0.721) 2.533 4.184 ( 0.000 2.428 0.721) 2.533 4.688 ( 0.000 -2.395 -0.608) 2.471 4.688 ( 0.000 -2.395 0.608) 2.471======================= Grid point 398 (127/140) =======================q-point: ( 0.12 0.14 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.985 ( -0.450 -1.640 0.000) 1.701 1.062 ( 1.870 0.852 0.000) 2.055 1.325 ( -3.538 -2.557 0.000) 4.366 1.337 ( -3.044 -1.227 -0.000) 3.282 1.569 ( 0.149 -2.466 0.000) 2.471 1.631 ( -0.029 -0.355 -0.000) 0.357 1.797 ( -5.844 -8.874 0.000) 10.625 2.118 ( 4.231 -1.767 0.000) 4.585 2.866 ( -3.176 3.249 0.000) 4.544 3.185 ( 8.920 11.083 -0.000) 14.227 3.583 ( -1.698 -3.357 0.000) 3.762 3.619 ( -0.640 -2.623 -0.000) 2.700 3.764 ( -0.047 0.634 0.000) 0.636 3.771 ( 0.252 0.550 -0.000) 0.605 4.160 ( -0.487 0.973 0.000) 1.088 4.220 ( 1.529 2.207 0.000) 2.685 4.626 ( -3.555 -3.487 0.000) 4.980 4.713 ( 0.162 -0.256 0.000) 0.303======================= Grid point 400 (128/140) =======================q-point: ( 0.25 0.14 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 197Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.981 ( -0.537 -3.611 0.000) 3.651 1.047 ( -3.486 -1.911 0.000) 3.975 1.268 ( -1.493 -0.488 -0.000) 1.571 1.313 ( 0.965 2.211 0.000) 2.412 1.558 ( -4.970 -4.575 -0.000) 6.755 1.571 ( -0.258 -2.909 0.000) 2.921 1.776 ( 1.387 -0.623 -0.000) 1.520 2.097 ( -5.740 9.487 0.000) 11.088 2.911 ( 7.151 -8.407 0.000) 11.037 3.318 ( 4.110 5.035 -0.000) 6.499 3.565 ( 0.034 -0.195 0.000) 0.198 3.596 ( -1.516 -1.361 -0.000) 2.037 3.764 ( 0.128 0.427 0.000) 0.446 3.774 ( 0.021 0.660 0.000) 0.661 4.163 ( 0.576 -0.771 -0.000) 0.962 4.229 ( -0.821 0.217 0.000) 0.849 4.568 ( -1.933 -2.156 0.000) 2.895 4.695 ( -1.862 1.888 0.000) 2.651======================= Grid point 402 (129/140) =======================q-point: ( 0.38 0.14 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.953 ( -2.005 -3.578 0.000) 4.102 0.968 ( -3.608 -2.875 0.000) 4.613 1.280 ( 2.354 0.811 -0.000) 2.490 1.340 ( 0.821 2.248 0.000) 2.393 1.498 ( -0.895 -2.239 0.000) 2.412 1.555 ( -1.469 -1.306 0.000) 1.966 1.804 ( 1.455 2.835 0.000) 3.186 1.955 ( -7.427 10.800 0.000) 13.107 3.089 ( 9.888 -11.090 0.000) 14.859 3.338 ( -1.707 -2.989 0.000) 3.442 3.570 ( -0.959 -0.482 0.000) 1.073 3.572 ( 0.068 1.839 -0.000) 1.840 3.770 ( 0.404 0.180 -0.000) 0.443 3.774 ( 0.037 0.494 0.000) 0.495 4.173 ( 0.388 -1.359 0.000) 1.413 4.199 ( -1.702 -1.194 0.000) 2.079 4.559 ( 0.897 0.714 0.000) 1.146 4.648 ( -2.837 3.115 0.000) 4.214======================= Grid point 404 (130/140) =======================q-point: (-0.50 0.14 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 123Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.930 ( -0.150 -2.969 0.000) 2.973 0.930 ( 0.150 -2.969 0.000) 2.973 1.329 ( -1.929 1.043 0.000) 2.192 1.329 ( 1.929 1.043 0.000) 2.192 1.516 ( -2.164 0.215 0.000) 2.174 1.516 ( 2.164 0.215 0.000) 2.174 1.846 ( -3.535 6.551 0.000) 7.443 1.846 ( 3.535 6.551 0.000) 7.443 3.257 ( -6.722 -8.249 0.000) 10.641 3.257 ( 6.722 -8.249 0.000) 10.641 3.565 ( -0.372 0.405 0.000) 0.550 3.565 ( 0.372 0.405 0.000) 0.550 3.775 ( -0.050 0.175 0.000) 0.182 3.775 ( 0.050 0.175 0.000) 0.182 4.179 ( -0.383 -1.129 0.000) 1.192 4.179 ( 0.383 -1.129 0.000) 1.192 4.594 ( -2.473 2.696 0.000) 3.658 4.594 ( 2.473 2.696 0.000) 3.658======================= Grid point 414 (131/140) =======================q-point: ( 0.00 0.29 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.005 ( 0.000 -1.921 -3.355) 3.866 1.005 ( 0.000 -1.921 3.355) 3.866 1.314 ( 0.000 -1.012 -3.977) 4.104 1.314 ( 0.000 -1.012 3.977) 4.104 1.570 ( 0.000 -1.538 -3.921) 4.212 1.570 ( 0.000 -1.538 3.921) 4.212 1.760 ( 0.000 -8.870 -4.195) 9.812 1.760 ( 0.000 -8.870 4.195) 9.812 3.247 ( 0.000 10.940 -5.158) 12.095 3.247 ( 0.000 10.940 5.158) 12.095 3.536 ( 0.000 -3.261 -0.267) 3.272 3.536 ( 0.000 -3.261 0.267) 3.272 3.779 ( 0.000 0.837 -1.014) 1.315 3.779 ( 0.000 0.837 1.014) 1.315 4.229 ( 0.000 1.283 -3.032) 3.292 4.229 ( 0.000 1.283 3.032) 3.292 4.624 ( 0.000 -3.158 -0.036) 3.158 4.624 ( 0.000 -3.158 0.036) 3.158======================= Grid point 416 (132/140) =======================q-point: ( 0.12 0.29 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.940 ( -3.219 -2.879 0.000) 4.318 1.029 ( -1.181 -4.097 0.000) 4.264 1.284 ( -0.971 0.027 0.000) 0.972 1.340 ( 1.300 1.992 0.000) 2.379 1.516 ( -1.026 -2.661 0.000) 2.852 1.591 ( -6.346 -3.468 -0.000) 7.232 1.678 ( 5.145 -2.331 0.000) 5.648 1.972 ( 11.428 -9.836 0.000) 15.078 3.046 ( -10.822 11.374 0.000) 15.700 3.360 ( 1.413 4.106 -0.000) 4.343 3.537 ( 2.274 -0.263 0.000) 2.289 3.557 ( 0.538 -2.723 -0.000) 2.776 3.777 ( 0.026 0.139 0.000) 0.142 3.782 ( -0.064 1.153 -0.000) 1.155 4.194 ( -1.760 1.752 0.000) 2.484 4.239 ( -0.627 -0.586 -0.000) 0.858 4.568 ( -1.922 -1.477 0.000) 2.424 4.682 ( 2.318 -2.481 0.000) 3.395======================= Grid point 418 (133/140) =======================q-point: ( 0.25 0.29 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 197Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.887 ( -2.299 -4.924 0.000) 5.434 0.963 ( -4.707 -5.454 0.000) 7.205 1.286 ( 0.906 2.427 0.000) 2.591 1.365 ( 0.685 1.993 0.000) 2.108 1.503 ( -2.004 -0.337 -0.000) 2.032 1.523 ( 1.579 -1.161 0.000) 1.960 1.780 ( 5.042 0.662 0.000) 5.086 2.166 ( 6.917 -4.250 0.000) 8.118 2.866 ( -6.152 5.194 0.000) 8.051 3.325 ( -3.838 -2.898 0.000) 4.809 3.556 ( -0.540 -1.969 0.000) 2.042 3.589 ( 1.535 0.689 -0.000) 1.682 3.776 ( -0.396 0.583 0.000) 0.705 3.779 ( 0.147 -0.115 -0.000) 0.187 4.167 ( -0.943 0.933 0.000) 1.327 4.208 ( -2.138 -1.493 0.000) 2.608 4.561 ( 1.129 1.349 0.000) 1.759 4.709 ( 0.356 -0.638 0.000) 0.731======================= Grid point 420 (134/140) =======================q-point: ( 0.38 0.29 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.851 ( -1.345 -5.414 0.000) 5.578 0.878 ( -3.444 -5.148 0.000) 6.194 1.301 ( 0.670 0.713 0.000) 0.978 1.356 ( -1.423 -0.719 0.000) 1.595 1.521 ( 3.036 3.974 -0.000) 5.001 1.562 ( 1.784 1.907 0.000) 2.611 1.880 ( 5.783 4.654 0.000) 7.423 2.176 ( -5.690 8.204 0.000) 9.985 2.872 ( 6.594 -7.854 0.000) 10.255 3.221 ( -7.089 -7.387 0.000) 10.238 3.544 ( -0.396 -1.539 0.000) 1.589 3.580 ( -1.831 -1.384 -0.000) 2.295 3.774 ( 0.194 0.187 0.000) 0.270 3.780 ( -0.011 0.014 0.000) 0.017 4.158 ( -0.131 -0.114 0.000) 0.174 4.174 ( -1.179 -0.730 0.000) 1.387 4.601 ( 2.694 2.802 0.000) 3.887 4.697 ( -1.493 1.352 0.000) 2.014======================= Grid point 422 (135/140) =======================q-point: (-0.50 0.29 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 123Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.840 ( -0.511 -5.011 0.000) 5.037 0.840 ( 0.511 -5.011 0.000) 5.037 1.323 ( -1.601 -1.074 0.000) 1.928 1.323 ( 1.601 -1.074 0.000) 1.928 1.571 ( -1.205 3.833 0.000) 4.018 1.571 ( 1.205 3.833 0.000) 4.018 2.020 ( -8.552 9.572 0.000) 12.835 2.020 ( 8.552 9.572 0.000) 12.835 3.050 ( -10.058 -10.692 0.000) 14.679 3.050 ( 10.058 -10.692 0.000) 14.679 3.549 ( -0.979 -1.538 -0.000) 1.823 3.549 ( 0.979 -1.538 0.000) 1.823 3.779 ( -0.169 0.096 0.000) 0.194 3.779 ( 0.169 0.096 0.000) 0.194 4.160 ( -0.367 -0.511 0.000) 0.630 4.160 ( 0.367 -0.511 0.000) 0.630 4.655 ( -2.664 2.701 0.000) 3.794 4.655 ( 2.664 2.701 0.000) 3.794======================= Grid point 432 (136/140) =======================q-point: ( 0.00 0.43 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.945 ( 0.000 -2.357 -2.489) 3.428 0.945 ( 0.000 -2.357 2.489) 3.428 1.350 ( 0.000 3.588 -2.497) 4.371 1.350 ( 0.000 3.588 2.497) 4.371 1.500 ( 0.000 -4.842 -1.080) 4.961 1.500 ( 0.000 -4.842 1.080) 4.961 1.639 ( 0.000 -2.155 -0.643) 2.249 1.639 ( 0.000 -2.155 0.643) 2.249 3.417 ( 0.000 4.385 -1.688) 4.699 3.417 ( 0.000 4.385 1.688) 4.699 3.488 ( 0.000 -1.212 -0.689) 1.395 3.488 ( 0.000 -1.212 0.689) 1.395 3.803 ( 0.000 1.080 -0.417) 1.158 3.803 ( 0.000 1.080 0.417) 1.158 4.232 ( 0.000 -0.542 -2.209) 2.275 4.232 ( 0.000 -0.542 2.209) 2.275 4.574 ( 0.000 -1.281 -0.358) 1.330 4.574 ( 0.000 -1.281 0.358) 1.330======================= Grid point 434 (137/140) =======================q-point: ( 0.12 0.43 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.889 ( -3.941 -0.849 0.000) 4.031 0.928 ( -2.966 -4.215 0.000) 5.154 1.343 ( 0.888 4.855 0.000) 4.935 1.411 ( 1.746 4.193 0.000) 4.542 1.447 ( 0.131 -4.151 0.000) 4.153 1.505 ( -1.204 -4.432 -0.000) 4.592 1.676 ( 6.189 2.018 0.000) 6.509 1.776 ( 9.508 -7.586 0.000) 12.163 3.267 ( -9.906 8.122 0.000) 12.810 3.368 ( -5.644 -2.097 0.000) 6.021 3.524 ( 1.349 -0.052 0.000) 1.350 3.542 ( 2.928 -0.612 -0.000) 2.991 3.785 ( -0.876 0.754 0.000) 1.156 3.799 ( -0.966 -0.049 -0.000) 0.968 4.217 ( -1.355 0.251 0.000) 1.378 4.219 ( -1.227 -0.545 -0.000) 1.343 4.570 ( 1.146 1.494 0.000) 1.883 4.621 ( 2.870 -3.002 0.000) 4.153======================= Grid point 436 (138/140) =======================q-point: ( 0.25 0.43 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 197Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.813 ( -3.462 -1.138 0.000) 3.644 0.851 ( -4.328 -4.309 0.000) 6.107 1.345 ( -1.242 2.395 0.000) 2.698 1.378 ( -2.436 -0.678 0.000) 2.529 1.525 ( 3.491 1.319 -0.000) 3.732 1.526 ( 4.805 0.858 0.000) 4.881 1.825 ( 8.967 4.718 0.000) 10.132 1.990 ( 12.037 -9.866 0.000) 15.564 3.053 ( -11.647 10.053 0.000) 15.385 3.230 ( -8.582 -6.283 0.000) 10.636 3.532 ( -0.332 0.128 0.000) 0.355 3.564 ( -0.587 -2.332 -0.000) 2.405 3.776 ( -0.089 -0.027 0.000) 0.093 3.779 ( -0.672 -0.226 -0.000) 0.710 4.187 ( -1.552 0.618 0.000) 1.671 4.192 ( -1.421 -0.111 -0.000) 1.425 4.610 ( 2.647 2.966 0.000) 3.975 4.672 ( 2.231 -2.610 0.000) 3.433======================= Grid point 438 (139/140) =======================q-point: ( 0.38 0.43 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.763 ( -1.638 -2.066 0.000) 2.637 0.779 ( -2.690 -3.392 0.000) 4.329 1.314 ( -1.362 0.650 0.000) 1.509 1.332 ( -2.081 -1.114 0.000) 2.360 1.600 ( 3.266 2.213 -0.000) 3.945 1.604 ( 2.946 1.426 0.000) 3.273 2.021 ( 10.945 8.783 0.000) 14.033 2.203 ( 8.036 -6.048 0.000) 10.057 2.849 ( -7.592 6.122 0.000) 9.752 3.038 ( -10.902 -9.723 0.000) 14.608 3.522 ( -0.523 -0.309 0.000) 0.608 3.538 ( -1.481 -1.820 0.000) 2.346 3.776 ( 0.114 -0.008 0.000) 0.114 3.777 ( 0.114 -0.181 0.000) 0.214 4.162 ( -0.855 0.359 0.000) 0.927 4.167 ( -1.004 -0.123 0.000) 1.011 4.662 ( 2.407 2.623 0.000) 3.560 4.701 ( 0.650 -0.944 0.000) 1.146======================= Grid point 440 (140/140) =======================q-point: (-0.50 0.43 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 8.55e-05 8.55e-05 Number of triplets: 123Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.750 ( -0.351 -2.665 0.000) 2.688 0.750 ( 0.351 -2.665 0.000) 2.688 1.305 ( -0.553 -0.460 0.000) 0.719 1.305 ( 0.553 -0.460 0.000) 0.719 1.633 ( -0.065 1.620 0.000) 1.622 1.633 ( 0.065 1.620 0.000) 1.622 2.214 ( -6.984 6.960 0.000) 9.860 2.214 ( 6.984 6.960 0.000) 9.860 2.844 ( -7.122 -7.123 0.000) 10.073 2.844 ( 7.122 -7.123 0.000) 10.073 3.519 ( -0.394 -0.881 0.000) 0.966 3.519 ( 0.394 -0.881 0.000) 0.966 3.778 ( -0.060 -0.080 0.000) 0.100 3.778 ( 0.060 -0.080 0.000) 0.100 4.156 ( -0.160 -0.032 0.000) 0.163 4.156 ( 0.160 -0.032 0.000) 0.163 4.697 ( -1.089 1.061 0.000) 1.521 4.697 ( 1.089 1.061 0.000) 1.521=================== 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 3/12096 10.0 58.096 67.700 62.871 0.000 0.000 0.000 3/12096 20.0 16.556 20.681 20.877 0.000 0.000 0.000 3/12096 30.0 9.483 11.688 12.338 0.000 0.000 0.000 3/12096 40.0 6.611 8.052 8.719 0.000 0.000 0.000 3/12096 50.0 5.080 6.135 6.780 0.000 0.000 0.000 3/12096 60.0 4.135 4.965 5.579 0.000 0.000 0.000 3/12096 70.0 3.495 4.178 4.758 0.000 0.000 0.000 3/12096 80.0 3.031 3.612 4.157 0.000 0.000 0.000 3/12096 90.0 2.679 3.185 3.696 0.000 0.000 0.000 3/12096 100.0 2.402 2.850 3.329 0.000 0.000 0.000 3/12096 110.0 2.178 2.581 3.030 0.000 0.000 0.000 3/12096 120.0 1.993 2.359 2.782 0.000 0.000 0.000 3/12096 130.0 1.837 2.173 2.571 0.000 0.000 0.000 3/12096 140.0 1.704 2.014 2.390 0.000 0.000 0.000 3/12096 150.0 1.589 1.878 2.233 0.000 0.000 0.000 3/12096 160.0 1.489 1.759 2.096 0.000 0.000 0.000 3/12096 170.0 1.401 1.654 1.974 0.000 0.000 0.000 3/12096 180.0 1.323 1.561 1.866 0.000 0.000 0.000 3/12096 190.0 1.253 1.478 1.769 0.000 0.000 0.000 3/12096 200.0 1.190 1.404 1.682 0.000 0.000 0.000 3/12096 210.0 1.134 1.336 1.603 0.000 0.000 0.000 3/12096 220.0 1.082 1.275 1.531 0.000 0.000 0.000 3/12096 230.0 1.035 1.219 1.465 0.000 0.000 0.000 3/12096 240.0 0.992 1.168 1.405 0.000 0.000 0.000 3/12096 250.0 0.952 1.122 1.349 0.000 0.000 0.000 3/12096 260.0 0.915 1.078 1.298 0.000 0.000 0.000 3/12096 270.0 0.881 1.038 1.250 0.000 0.000 0.000 3/12096 280.0 0.850 1.001 1.206 0.000 0.000 0.000 3/12096 290.0 0.821 0.966 1.165 0.000 0.000 0.000 3/12096 300.0 0.793 0.934 1.126 0.000 0.000 0.000 3/12096 310.0 0.768 0.904 1.090 0.000 0.000 0.000 3/12096 320.0 0.744 0.876 1.057 0.000 0.000 0.000 3/12096 330.0 0.721 0.849 1.025 0.000 0.000 0.000 3/12096 340.0 0.700 0.824 0.995 0.000 0.000 0.000 3/12096 350.0 0.680 0.801 0.967 0.000 0.000 0.000 3/12096 360.0 0.661 0.778 0.940 0.000 0.000 0.000 3/12096 370.0 0.643 0.757 0.915 0.000 0.000 0.000 3/12096 380.0 0.626 0.737 0.891 0.000 0.000 0.000 3/12096 390.0 0.610 0.718 0.868 0.000 0.000 0.000 3/12096 400.0 0.595 0.700 0.847 0.000 0.000 0.000 3/12096 410.0 0.581 0.683 0.826 0.000 0.000 0.000 3/12096 420.0 0.567 0.667 0.807 0.000 0.000 0.000 3/12096 430.0 0.554 0.652 0.788 0.000 0.000 0.000 3/12096 440.0 0.541 0.637 0.770 0.000 0.000 0.000 3/12096 450.0 0.529 0.623 0.753 0.000 0.000 0.000 3/12096 460.0 0.518 0.609 0.737 0.000 0.000 0.000 3/12096 470.0 0.507 0.596 0.721 0.000 0.000 0.000 3/12096 480.0 0.496 0.584 0.706 0.000 0.000 0.000 3/12096 490.0 0.486 0.572 0.692 0.000 0.000 0.000 3/12096 500.0 0.476 0.560 0.678 0.000 0.000 0.000 3/12096 510.0 0.467 0.549 0.665 0.000 0.000 0.000 3/12096 520.0 0.458 0.539 0.652 0.000 0.000 0.000 3/12096 530.0 0.449 0.529 0.640 0.000 0.000 0.000 3/12096 540.0 0.441 0.519 0.628 0.000 0.000 0.000 3/12096 550.0 0.433 0.510 0.617 0.000 0.000 0.000 3/12096 560.0 0.425 0.500 0.606 0.000 0.000 0.000 3/12096 570.0 0.418 0.492 0.595 0.000 0.000 0.000 3/12096 580.0 0.411 0.483 0.585 0.000 0.000 0.000 3/12096 590.0 0.404 0.475 0.575 0.000 0.000 0.000 3/12096 600.0 0.397 0.467 0.566 0.000 0.000 0.000 3/12096 610.0 0.391 0.459 0.556 0.000 0.000 0.000 3/12096 620.0 0.384 0.452 0.547 0.000 0.000 0.000 3/12096 630.0 0.378 0.445 0.539 0.000 0.000 0.000 3/12096 640.0 0.372 0.438 0.530 0.000 0.000 0.000 3/12096 650.0 0.367 0.431 0.522 0.000 0.000 0.000 3/12096 660.0 0.361 0.425 0.514 0.000 0.000 0.000 3/12096 670.0 0.356 0.418 0.507 0.000 0.000 0.000 3/12096 680.0 0.350 0.412 0.499 0.000 0.000 0.000 3/12096 690.0 0.345 0.406 0.492 0.000 0.000 0.000 3/12096 700.0 0.340 0.400 0.485 0.000 0.000 0.000 3/12096 710.0 0.336 0.395 0.478 0.000 0.000 0.000 3/12096 720.0 0.331 0.389 0.472 0.000 0.000 0.000 3/12096 730.0 0.326 0.384 0.465 0.000 0.000 0.000 3/12096 740.0 0.322 0.379 0.459 0.000 0.000 0.000 3/12096 750.0 0.318 0.374 0.453 0.000 0.000 0.000 3/12096 760.0 0.314 0.369 0.447 0.000 0.000 0.000 3/12096 770.0 0.309 0.364 0.441 0.000 0.000 0.000 3/12096 780.0 0.306 0.359 0.435 0.000 0.000 0.000 3/12096 790.0 0.302 0.355 0.430 0.000 0.000 0.000 3/12096 800.0 0.298 0.350 0.425 0.000 0.000 0.000 3/12096 810.0 0.294 0.346 0.419 0.000 0.000 0.000 3/12096 820.0 0.291 0.342 0.414 0.000 0.000 0.000 3/12096 830.0 0.287 0.338 0.409 0.000 0.000 0.000 3/12096 840.0 0.284 0.334 0.404 0.000 0.000 0.000 3/12096 850.0 0.280 0.330 0.400 0.000 0.000 0.000 3/12096 860.0 0.277 0.326 0.395 0.000 0.000 0.000 3/12096 870.0 0.274 0.322 0.391 0.000 0.000 0.000 3/12096 880.0 0.271 0.319 0.386 0.000 0.000 0.000 3/12096 890.0 0.268 0.315 0.382 0.000 0.000 0.000 3/12096 900.0 0.265 0.311 0.378 0.000 0.000 0.000 3/12096 910.0 0.262 0.308 0.373 0.000 0.000 0.000 3/12096 920.0 0.259 0.305 0.369 0.000 0.000 0.000 3/12096 930.0 0.256 0.301 0.365 0.000 0.000 0.000 3/12096 940.0 0.254 0.298 0.362 0.000 0.000 0.000 3/12096 950.0 0.251 0.295 0.358 0.000 0.000 0.000 3/12096 960.0 0.248 0.292 0.354 0.000 0.000 0.000 3/12096 970.0 0.246 0.289 0.350 0.000 0.000 0.000 3/12096 980.0 0.243 0.286 0.347 0.000 0.000 0.000 3/12096 990.0 0.241 0.283 0.343 0.000 0.000 0.000 3/12096 1000.0 0.238 0.280 0.340 0.000 0.000 0.000 3/12096Thermal conductivity related properties were written into "kappa-m8712.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:12:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|