# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/bd590d73-ab92-4803-9110-9f8a327600a0/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 MgBr2 / P-3m1 (164) / materials id 30034](https://mdr.nims.go.jp/datasets/4097d26b-67b4-4d92-a62a-4442d33fc3e4) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 08:32:34]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [4 4 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)Number of symmetry operations in supercell: 576------------------------------ primitive cell ------------------------------Lattice vectors: a 3.818053434113811 0.000000000000000 0.000000000000000 b -1.909026717056906 3.306531266948976 0.000000000000000 c 0.000000000000000 0.000000000000000 6.535646300000000Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 *2 Br 0.33333333333333 0.66666666666667 0.23023366004850 79.904 3 Br 0.66666666666667 0.33333333333333 0.76976633995150 79.904-------------------------------- unit cell ---------------------------------Lattice vectors: a 3.818053434113811 0.000000000000000 0.000000000000000 b -1.909026717056906 3.306531266948976 0.000000000000000 c 0.000000000000000 0.000000000000000 6.535646300000000Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 *2 Br 0.33333333333333 0.66666666666667 0.23023366004850 79.904 > 2 3 Br 0.66666666666667 0.33333333333333 0.76976633995150 79.904 > 3-------------------------------- super cell --------------------------------Lattice vectors: a 15.272213736455244 0.000000000000000 0.000000000000000 b -7.636106868227624 13.226125067795904 0.000000000000000 c 0.000000000000000 0.000000000000000 19.606938899999999Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.25000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 4 Mg 0.75000000000000 0.00000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.25000000000000 0.00000000000000 24.305 > 1 6 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 1 7 Mg 0.50000000000000 0.25000000000000 0.00000000000000 24.305 > 1 8 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 1 9 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 10 Mg 0.25000000000000 0.50000000000000 0.00000000000000 24.305 > 1 11 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 12 Mg 0.75000000000000 0.50000000000000 0.00000000000000 24.305 > 1 13 Mg 0.00000000000000 0.75000000000000 0.00000000000000 24.305 > 1 14 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 1 15 Mg 0.50000000000000 0.75000000000000 0.00000000000000 24.305 > 1 16 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 1 17 Mg 0.00000000000000 0.00000000000000 0.33333333333333 24.305 > 1 18 Mg 0.25000000000000 0.00000000000000 0.33333333333333 24.305 > 1 19 Mg 0.50000000000000 0.00000000000000 0.33333333333333 24.305 > 1 20 Mg 0.75000000000000 0.00000000000000 0.33333333333333 24.305 > 1 21 Mg 0.00000000000000 0.25000000000000 0.33333333333333 24.305 > 1 22 Mg 0.25000000000000 0.25000000000000 0.33333333333333 24.305 > 1 23 Mg 0.50000000000000 0.25000000000000 0.33333333333333 24.305 > 1 24 Mg 0.75000000000000 0.25000000000000 0.33333333333333 24.305 > 1 25 Mg 0.00000000000000 0.50000000000000 0.33333333333333 24.305 > 1 26 Mg 0.25000000000000 0.50000000000000 0.33333333333333 24.305 > 1 27 Mg 0.50000000000000 0.50000000000000 0.33333333333333 24.305 > 1 28 Mg 0.75000000000000 0.50000000000000 0.33333333333333 24.305 > 1 29 Mg 0.00000000000000 0.75000000000000 0.33333333333333 24.305 > 1 30 Mg 0.25000000000000 0.75000000000000 0.33333333333333 24.305 > 1 31 Mg 0.50000000000000 0.75000000000000 0.33333333333333 24.305 > 1 32 Mg 0.75000000000000 0.75000000000000 0.33333333333333 24.305 > 1 33 Mg 0.00000000000000 0.00000000000000 0.66666666666667 24.305 > 1 34 Mg 0.25000000000000 0.00000000000000 0.66666666666667 24.305 > 1 35 Mg 0.50000000000000 0.00000000000000 0.66666666666667 24.305 > 1 36 Mg 0.75000000000000 0.00000000000000 0.66666666666667 24.305 > 1 37 Mg 0.00000000000000 0.25000000000000 0.66666666666667 24.305 > 1 38 Mg 0.25000000000000 0.25000000000000 0.66666666666667 24.305 > 1 39 Mg 0.50000000000000 0.25000000000000 0.66666666666667 24.305 > 1 40 Mg 0.75000000000000 0.25000000000000 0.66666666666667 24.305 > 1 41 Mg 0.00000000000000 0.50000000000000 0.66666666666667 24.305 > 1 42 Mg 0.25000000000000 0.50000000000000 0.66666666666667 24.305 > 1 43 Mg 0.50000000000000 0.50000000000000 0.66666666666667 24.305 > 1 44 Mg 0.75000000000000 0.50000000000000 0.66666666666667 24.305 > 1 45 Mg 0.00000000000000 0.75000000000000 0.66666666666667 24.305 > 1 46 Mg 0.25000000000000 0.75000000000000 0.66666666666667 24.305 > 1 47 Mg 0.50000000000000 0.75000000000000 0.66666666666667 24.305 > 1 48 Mg 0.75000000000000 0.75000000000000 0.66666666666667 24.305 > 1 *49 Br 0.08333333333333 0.16666666666667 0.07674455334950 79.904 > 2 50 Br 0.33333333333333 0.16666666666667 0.07674455334950 79.904 > 2 51 Br 0.58333333333333 0.16666666666667 0.07674455334950 79.904 > 2 52 Br 0.83333333333333 0.16666666666667 0.07674455334950 79.904 > 2 53 Br 0.08333333333333 0.41666666666667 0.07674455334950 79.904 > 2 54 Br 0.33333333333333 0.41666666666667 0.07674455334950 79.904 > 2 55 Br 0.58333333333333 0.41666666666667 0.07674455334950 79.904 > 2 56 Br 0.83333333333333 0.41666666666667 0.07674455334950 79.904 > 2 57 Br 0.08333333333333 0.66666666666667 0.07674455334950 79.904 > 2 58 Br 0.33333333333333 0.66666666666667 0.07674455334950 79.904 > 2 59 Br 0.58333333333333 0.66666666666667 0.07674455334950 79.904 > 2 60 Br 0.83333333333333 0.66666666666667 0.07674455334950 79.904 > 2 61 Br 0.08333333333333 0.91666666666667 0.07674455334950 79.904 > 2 62 Br 0.33333333333333 0.91666666666667 0.07674455334950 79.904 > 2 63 Br 0.58333333333333 0.91666666666667 0.07674455334950 79.904 > 2 64 Br 0.83333333333333 0.91666666666667 0.07674455334950 79.904 > 2 65 Br 0.08333333333333 0.16666666666667 0.41007788668283 79.904 > 2 66 Br 0.33333333333333 0.16666666666667 0.41007788668283 79.904 > 2 67 Br 0.58333333333333 0.16666666666667 0.41007788668283 79.904 > 2 68 Br 0.83333333333333 0.16666666666667 0.41007788668283 79.904 > 2 69 Br 0.08333333333333 0.41666666666667 0.41007788668283 79.904 > 2 70 Br 0.33333333333333 0.41666666666667 0.41007788668283 79.904 > 2 71 Br 0.58333333333333 0.41666666666667 0.41007788668283 79.904 > 2 72 Br 0.83333333333333 0.41666666666667 0.41007788668283 79.904 > 2 73 Br 0.08333333333333 0.66666666666667 0.41007788668283 79.904 > 2 74 Br 0.33333333333333 0.66666666666667 0.41007788668283 79.904 > 2 75 Br 0.58333333333333 0.66666666666667 0.41007788668283 79.904 > 2 76 Br 0.83333333333333 0.66666666666667 0.41007788668283 79.904 > 2 77 Br 0.08333333333333 0.91666666666667 0.41007788668283 79.904 > 2 78 Br 0.33333333333333 0.91666666666667 0.41007788668283 79.904 > 2 79 Br 0.58333333333333 0.91666666666667 0.41007788668283 79.904 > 2 80 Br 0.83333333333333 0.91666666666667 0.41007788668283 79.904 > 2 81 Br 0.08333333333333 0.16666666666667 0.74341122001617 79.904 > 2 82 Br 0.33333333333333 0.16666666666667 0.74341122001617 79.904 > 2 83 Br 0.58333333333333 0.16666666666667 0.74341122001617 79.904 > 2 84 Br 0.83333333333333 0.16666666666667 0.74341122001617 79.904 > 2 85 Br 0.08333333333333 0.41666666666667 0.74341122001617 79.904 > 2 86 Br 0.33333333333333 0.41666666666667 0.74341122001617 79.904 > 2 87 Br 0.58333333333333 0.41666666666667 0.74341122001617 79.904 > 2 88 Br 0.83333333333333 0.41666666666667 0.74341122001617 79.904 > 2 89 Br 0.08333333333333 0.66666666666667 0.74341122001617 79.904 > 2 90 Br 0.33333333333333 0.66666666666667 0.74341122001617 79.904 > 2 91 Br 0.58333333333333 0.66666666666667 0.74341122001617 79.904 > 2 92 Br 0.83333333333333 0.66666666666667 0.74341122001617 79.904 > 2 93 Br 0.08333333333333 0.91666666666667 0.74341122001617 79.904 > 2 94 Br 0.33333333333333 0.91666666666667 0.74341122001617 79.904 > 2 95 Br 0.58333333333333 0.91666666666667 0.74341122001617 79.904 > 2 96 Br 0.83333333333333 0.91666666666667 0.74341122001617 79.904 > 2 97 Br 0.16666666666667 0.08333333333333 0.25658877998383 79.904 > 3 98 Br 0.41666666666667 0.08333333333333 0.25658877998383 79.904 > 3 99 Br 0.66666666666667 0.08333333333333 0.25658877998383 79.904 > 3 100 Br 0.91666666666667 0.08333333333333 0.25658877998383 79.904 > 3 101 Br 0.16666666666667 0.33333333333333 0.25658877998383 79.904 > 3 102 Br 0.41666666666667 0.33333333333333 0.25658877998383 79.904 > 3 103 Br 0.66666666666667 0.33333333333333 0.25658877998383 79.904 > 3 104 Br 0.91666666666667 0.33333333333333 0.25658877998383 79.904 > 3 105 Br 0.16666666666667 0.58333333333333 0.25658877998383 79.904 > 3 106 Br 0.41666666666667 0.58333333333333 0.25658877998383 79.904 > 3 107 Br 0.66666666666667 0.58333333333333 0.25658877998383 79.904 > 3 108 Br 0.91666666666667 0.58333333333333 0.25658877998383 79.904 > 3 109 Br 0.16666666666667 0.83333333333333 0.25658877998383 79.904 > 3 110 Br 0.41666666666667 0.83333333333333 0.25658877998383 79.904 > 3 111 Br 0.66666666666667 0.83333333333333 0.25658877998383 79.904 > 3 112 Br 0.91666666666667 0.83333333333333 0.25658877998383 79.904 > 3 113 Br 0.16666666666667 0.08333333333333 0.58992211331717 79.904 > 3 114 Br 0.41666666666667 0.08333333333333 0.58992211331717 79.904 > 3 115 Br 0.66666666666667 0.08333333333333 0.58992211331717 79.904 > 3 116 Br 0.91666666666667 0.08333333333333 0.58992211331717 79.904 > 3 117 Br 0.16666666666667 0.33333333333333 0.58992211331717 79.904 > 3 118 Br 0.41666666666667 0.33333333333333 0.58992211331717 79.904 > 3 119 Br 0.66666666666667 0.33333333333333 0.58992211331717 79.904 > 3 120 Br 0.91666666666667 0.33333333333333 0.58992211331717 79.904 > 3 121 Br 0.16666666666667 0.58333333333333 0.58992211331717 79.904 > 3 122 Br 0.41666666666667 0.58333333333333 0.58992211331717 79.904 > 3 123 Br 0.66666666666667 0.58333333333333 0.58992211331717 79.904 > 3 124 Br 0.91666666666667 0.58333333333333 0.58992211331717 79.904 > 3 125 Br 0.16666666666667 0.83333333333333 0.58992211331717 79.904 > 3 126 Br 0.41666666666667 0.83333333333333 0.58992211331717 79.904 > 3 127 Br 0.66666666666667 0.83333333333333 0.58992211331717 79.904 > 3 128 Br 0.91666666666667 0.83333333333333 0.58992211331717 79.904 > 3 129 Br 0.16666666666667 0.08333333333333 0.92325544665050 79.904 > 3 130 Br 0.41666666666667 0.08333333333333 0.92325544665050 79.904 > 3 131 Br 0.66666666666667 0.08333333333333 0.92325544665050 79.904 > 3 132 Br 0.91666666666667 0.08333333333333 0.92325544665050 79.904 > 3 133 Br 0.16666666666667 0.33333333333333 0.92325544665050 79.904 > 3 134 Br 0.41666666666667 0.33333333333333 0.92325544665050 79.904 > 3 135 Br 0.66666666666667 0.33333333333333 0.92325544665050 79.904 > 3 136 Br 0.91666666666667 0.33333333333333 0.92325544665050 79.904 > 3 137 Br 0.16666666666667 0.58333333333333 0.92325544665050 79.904 > 3 138 Br 0.41666666666667 0.58333333333333 0.92325544665050 79.904 > 3 139 Br 0.66666666666667 0.58333333333333 0.92325544665050 79.904 > 3 140 Br 0.91666666666667 0.58333333333333 0.92325544665050 79.904 > 3 141 Br 0.16666666666667 0.83333333333333 0.92325544665050 79.904 > 3 142 Br 0.41666666666667 0.83333333333333 0.92325544665050 79.904 > 3 143 Br 0.66666666666667 0.83333333333333 0.92325544665050 79.904 > 3 144 Br 0.91666666666667 0.83333333333333 0.92325544665050 79.904 > 3----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.5183464 0.0000000 0.0000000 0.0000000 3.5183464 0.0000000 0.0000000 0.0000000 3.0184838-------------------------- Born effective charges -------------------------- 1 Mg 2.3439047 0.0000000 0.0000000 0.0000000 2.3439047 0.0000000 0.0000000 0.0000000 1.4094672 2 Br -1.1719524 -0.0000000 0.0000000 -0.0000000 -1.1719524 0.0000000 0.0000000 0.0000000 -0.7047336 3 Br -1.1719524 -0.0000000 0.0000000 -0.0000000 -1.1719524 0.0000000 0.0000000 0.0000000 -0.7047336----------------------------------------------------------------------------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: 2574/2574Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 215Number of blocks in projector: 165Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 99Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 68Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 48Use standard eigh solver.Tree of FC basis block matrices:- (215, 211), data: False|-- (48, 46), data: True|-- (68, 68), data: True|-- (99, 97), data: True-----Solver_atoms: 1 -- 144 / 144Time (Solver_compr_matrix_reshape): 0.015Solver_block: 80 / 80 - Time: 0.175Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.192--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432Permutation basis: 2574/2574Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 215Number of blocks in projector: 165Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 99Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 68Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 48Use standard eigh solver.Tree of FC basis block matrices:- (215, 211), data: False|-- (48, 46), data: True|-- (68, 68), data: True|-- (99, 97), 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 08:32:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 08:32:39]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [4 4 3]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.818053434113811 0.000000000000000 0.000000000000000 b -1.909026717056906 3.306531266948976 0.000000000000000 c 0.000000000000000 0.000000000000000 6.535646300000000Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Br 0.33333333333333 0.66666666666667 0.23023366004850 79.904 3 Br 0.66666666666667 0.33333333333333 0.76976633995150 79.904-------------------------------- supercell ---------------------------------Lattice vectors: a 15.272213736455244 0.000000000000000 0.000000000000000 b -7.636106868227624 13.226125067795904 0.000000000000000 c 0.000000000000000 0.000000000000000 19.606938899999999Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.25000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 4 Mg 0.75000000000000 0.00000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.25000000000000 0.00000000000000 24.305 > 1 6 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 1 7 Mg 0.50000000000000 0.25000000000000 0.00000000000000 24.305 > 1 8 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 1 9 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 10 Mg 0.25000000000000 0.50000000000000 0.00000000000000 24.305 > 1 11 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 12 Mg 0.75000000000000 0.50000000000000 0.00000000000000 24.305 > 1 13 Mg 0.00000000000000 0.75000000000000 0.00000000000000 24.305 > 1 14 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 1 15 Mg 0.50000000000000 0.75000000000000 0.00000000000000 24.305 > 1 16 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 1 17 Mg 0.00000000000000 0.00000000000000 0.33333333333333 24.305 > 1 18 Mg 0.25000000000000 0.00000000000000 0.33333333333333 24.305 > 1 19 Mg 0.50000000000000 0.00000000000000 0.33333333333333 24.305 > 1 20 Mg 0.75000000000000 0.00000000000000 0.33333333333333 24.305 > 1 21 Mg 0.00000000000000 0.25000000000000 0.33333333333333 24.305 > 1 22 Mg 0.25000000000000 0.25000000000000 0.33333333333333 24.305 > 1 23 Mg 0.50000000000000 0.25000000000000 0.33333333333333 24.305 > 1 24 Mg 0.75000000000000 0.25000000000000 0.33333333333333 24.305 > 1 25 Mg 0.00000000000000 0.50000000000000 0.33333333333333 24.305 > 1 26 Mg 0.25000000000000 0.50000000000000 0.33333333333333 24.305 > 1 27 Mg 0.50000000000000 0.50000000000000 0.33333333333333 24.305 > 1 28 Mg 0.75000000000000 0.50000000000000 0.33333333333333 24.305 > 1 29 Mg 0.00000000000000 0.75000000000000 0.33333333333333 24.305 > 1 30 Mg 0.25000000000000 0.75000000000000 0.33333333333333 24.305 > 1 31 Mg 0.50000000000000 0.75000000000000 0.33333333333333 24.305 > 1 32 Mg 0.75000000000000 0.75000000000000 0.33333333333333 24.305 > 1 33 Mg 0.00000000000000 0.00000000000000 0.66666666666667 24.305 > 1 34 Mg 0.25000000000000 0.00000000000000 0.66666666666667 24.305 > 1 35 Mg 0.50000000000000 0.00000000000000 0.66666666666667 24.305 > 1 36 Mg 0.75000000000000 0.00000000000000 0.66666666666667 24.305 > 1 37 Mg 0.00000000000000 0.25000000000000 0.66666666666667 24.305 > 1 38 Mg 0.25000000000000 0.25000000000000 0.66666666666667 24.305 > 1 39 Mg 0.50000000000000 0.25000000000000 0.66666666666667 24.305 > 1 40 Mg 0.75000000000000 0.25000000000000 0.66666666666667 24.305 > 1 41 Mg 0.00000000000000 0.50000000000000 0.66666666666667 24.305 > 1 42 Mg 0.25000000000000 0.50000000000000 0.66666666666667 24.305 > 1 43 Mg 0.50000000000000 0.50000000000000 0.66666666666667 24.305 > 1 44 Mg 0.75000000000000 0.50000000000000 0.66666666666667 24.305 > 1 45 Mg 0.00000000000000 0.75000000000000 0.66666666666667 24.305 > 1 46 Mg 0.25000000000000 0.75000000000000 0.66666666666667 24.305 > 1 47 Mg 0.50000000000000 0.75000000000000 0.66666666666667 24.305 > 1 48 Mg 0.75000000000000 0.75000000000000 0.66666666666667 24.305 > 1 49 Br 0.08333333333333 0.16666666666667 0.07674455334950 79.904 > 49 50 Br 0.33333333333333 0.16666666666667 0.07674455334950 79.904 > 49 51 Br 0.58333333333333 0.16666666666667 0.07674455334950 79.904 > 49 52 Br 0.83333333333333 0.16666666666667 0.07674455334950 79.904 > 49 53 Br 0.08333333333333 0.41666666666667 0.07674455334950 79.904 > 49 54 Br 0.33333333333333 0.41666666666667 0.07674455334950 79.904 > 49 55 Br 0.58333333333333 0.41666666666667 0.07674455334950 79.904 > 49 56 Br 0.83333333333333 0.41666666666667 0.07674455334950 79.904 > 49 57 Br 0.08333333333333 0.66666666666667 0.07674455334950 79.904 > 49 58 Br 0.33333333333333 0.66666666666667 0.07674455334950 79.904 > 49 59 Br 0.58333333333333 0.66666666666667 0.07674455334950 79.904 > 49 60 Br 0.83333333333333 0.66666666666667 0.07674455334950 79.904 > 49 61 Br 0.08333333333333 0.91666666666667 0.07674455334950 79.904 > 49 62 Br 0.33333333333333 0.91666666666667 0.07674455334950 79.904 > 49 63 Br 0.58333333333333 0.91666666666667 0.07674455334950 79.904 > 49 64 Br 0.83333333333333 0.91666666666667 0.07674455334950 79.904 > 49 65 Br 0.08333333333333 0.16666666666667 0.41007788668283 79.904 > 49 66 Br 0.33333333333333 0.16666666666667 0.41007788668283 79.904 > 49 67 Br 0.58333333333333 0.16666666666667 0.41007788668283 79.904 > 49 68 Br 0.83333333333333 0.16666666666667 0.41007788668283 79.904 > 49 69 Br 0.08333333333333 0.41666666666667 0.41007788668283 79.904 > 49 70 Br 0.33333333333333 0.41666666666667 0.41007788668283 79.904 > 49 71 Br 0.58333333333333 0.41666666666667 0.41007788668283 79.904 > 49 72 Br 0.83333333333333 0.41666666666667 0.41007788668283 79.904 > 49 73 Br 0.08333333333333 0.66666666666667 0.41007788668283 79.904 > 49 74 Br 0.33333333333333 0.66666666666667 0.41007788668283 79.904 > 49 75 Br 0.58333333333333 0.66666666666667 0.41007788668283 79.904 > 49 76 Br 0.83333333333333 0.66666666666667 0.41007788668283 79.904 > 49 77 Br 0.08333333333333 0.91666666666667 0.41007788668283 79.904 > 49 78 Br 0.33333333333333 0.91666666666667 0.41007788668283 79.904 > 49 79 Br 0.58333333333333 0.91666666666667 0.41007788668283 79.904 > 49 80 Br 0.83333333333333 0.91666666666667 0.41007788668283 79.904 > 49 81 Br 0.08333333333333 0.16666666666667 0.74341122001617 79.904 > 49 82 Br 0.33333333333333 0.16666666666667 0.74341122001617 79.904 > 49 83 Br 0.58333333333333 0.16666666666667 0.74341122001617 79.904 > 49 84 Br 0.83333333333333 0.16666666666667 0.74341122001617 79.904 > 49 85 Br 0.08333333333333 0.41666666666667 0.74341122001617 79.904 > 49 86 Br 0.33333333333333 0.41666666666667 0.74341122001617 79.904 > 49 87 Br 0.58333333333333 0.41666666666667 0.74341122001617 79.904 > 49 88 Br 0.83333333333333 0.41666666666667 0.74341122001617 79.904 > 49 89 Br 0.08333333333333 0.66666666666667 0.74341122001617 79.904 > 49 90 Br 0.33333333333333 0.66666666666667 0.74341122001617 79.904 > 49 91 Br 0.58333333333333 0.66666666666667 0.74341122001617 79.904 > 49 92 Br 0.83333333333333 0.66666666666667 0.74341122001617 79.904 > 49 93 Br 0.08333333333333 0.91666666666667 0.74341122001617 79.904 > 49 94 Br 0.33333333333333 0.91666666666667 0.74341122001617 79.904 > 49 95 Br 0.58333333333333 0.91666666666667 0.74341122001617 79.904 > 49 96 Br 0.83333333333333 0.91666666666667 0.74341122001617 79.904 > 49 97 Br 0.16666666666667 0.08333333333333 0.25658877998383 79.904 > 97 98 Br 0.41666666666667 0.08333333333333 0.25658877998383 79.904 > 97 99 Br 0.66666666666667 0.08333333333333 0.25658877998383 79.904 > 97 100 Br 0.91666666666667 0.08333333333333 0.25658877998383 79.904 > 97 101 Br 0.16666666666667 0.33333333333333 0.25658877998383 79.904 > 97 102 Br 0.41666666666667 0.33333333333333 0.25658877998383 79.904 > 97 103 Br 0.66666666666667 0.33333333333333 0.25658877998383 79.904 > 97 104 Br 0.91666666666667 0.33333333333333 0.25658877998383 79.904 > 97 105 Br 0.16666666666667 0.58333333333333 0.25658877998383 79.904 > 97 106 Br 0.41666666666667 0.58333333333333 0.25658877998383 79.904 > 97 107 Br 0.66666666666667 0.58333333333333 0.25658877998383 79.904 > 97 108 Br 0.91666666666667 0.58333333333333 0.25658877998383 79.904 > 97 109 Br 0.16666666666667 0.83333333333333 0.25658877998383 79.904 > 97 110 Br 0.41666666666667 0.83333333333333 0.25658877998383 79.904 > 97 111 Br 0.66666666666667 0.83333333333333 0.25658877998383 79.904 > 97 112 Br 0.91666666666667 0.83333333333333 0.25658877998383 79.904 > 97 113 Br 0.16666666666667 0.08333333333333 0.58992211331717 79.904 > 97 114 Br 0.41666666666667 0.08333333333333 0.58992211331717 79.904 > 97 115 Br 0.66666666666667 0.08333333333333 0.58992211331717 79.904 > 97 116 Br 0.91666666666667 0.08333333333333 0.58992211331717 79.904 > 97 117 Br 0.16666666666667 0.33333333333333 0.58992211331717 79.904 > 97 118 Br 0.41666666666667 0.33333333333333 0.58992211331717 79.904 > 97 119 Br 0.66666666666667 0.33333333333333 0.58992211331717 79.904 > 97 120 Br 0.91666666666667 0.33333333333333 0.58992211331717 79.904 > 97 121 Br 0.16666666666667 0.58333333333333 0.58992211331717 79.904 > 97 122 Br 0.41666666666667 0.58333333333333 0.58992211331717 79.904 > 97 123 Br 0.66666666666667 0.58333333333333 0.58992211331717 79.904 > 97 124 Br 0.91666666666667 0.58333333333333 0.58992211331717 79.904 > 97 125 Br 0.16666666666667 0.83333333333333 0.58992211331717 79.904 > 97 126 Br 0.41666666666667 0.83333333333333 0.58992211331717 79.904 > 97 127 Br 0.66666666666667 0.83333333333333 0.58992211331717 79.904 > 97 128 Br 0.91666666666667 0.83333333333333 0.58992211331717 79.904 > 97 129 Br 0.16666666666667 0.08333333333333 0.92325544665050 79.904 > 97 130 Br 0.41666666666667 0.08333333333333 0.92325544665050 79.904 > 97 131 Br 0.66666666666667 0.08333333333333 0.92325544665050 79.904 > 97 132 Br 0.91666666666667 0.08333333333333 0.92325544665050 79.904 > 97 133 Br 0.16666666666667 0.33333333333333 0.92325544665050 79.904 > 97 134 Br 0.41666666666667 0.33333333333333 0.92325544665050 79.904 > 97 135 Br 0.66666666666667 0.33333333333333 0.92325544665050 79.904 > 97 136 Br 0.91666666666667 0.33333333333333 0.92325544665050 79.904 > 97 137 Br 0.16666666666667 0.58333333333333 0.92325544665050 79.904 > 97 138 Br 0.41666666666667 0.58333333333333 0.92325544665050 79.904 > 97 139 Br 0.66666666666667 0.58333333333333 0.92325544665050 79.904 > 97 140 Br 0.91666666666667 0.58333333333333 0.92325544665050 79.904 > 97 141 Br 0.16666666666667 0.83333333333333 0.92325544665050 79.904 > 97 142 Br 0.41666666666667 0.83333333333333 0.92325544665050 79.904 > 97 143 Br 0.66666666666667 0.83333333333333 0.92325544665050 79.904 > 97 144 Br 0.91666666666667 0.83333333333333 0.92325544665050 79.904 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.5183464 0.0000000 0.0000000 0.0000000 3.5183464 0.0000000 0.0000000 0.0000000 3.0184838-------------------------- Born effective charges -------------------------- 1 Mg 2.3439047 0.0000000 0.0000000 0.0000000 2.3439047 0.0000000 0.0000000 0.0000000 1.4094672 2 Br -1.1719524 -0.0000000 0.0000000 -0.0000000 -1.1719524 0.0000000 0.0000000 0.0000000 -0.7047336 3 Br -1.1719524 -0.0000000 0.0000000 -0.0000000 -1.1719524 0.0000000 0.0000000 0.0000000 -0.7047336----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 49, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000001 (xyx) 0.00000001 (xyx) 0.00000001 (xxy)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) 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 08:32:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 08:32:44]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [4 4 3]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.818053434113811 0.000000000000000 0.000000000000000 b -1.909026717056906 3.306531266948976 0.000000000000000 c 0.000000000000000 0.000000000000000 6.535646300000000Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Br 0.33333333333333 0.66666666666667 0.23023366004850 79.904 3 Br 0.66666666666667 0.33333333333333 0.76976633995150 79.904-------------------------------- supercell ---------------------------------Lattice vectors: a 15.272213736455244 0.000000000000000 0.000000000000000 b -7.636106868227624 13.226125067795904 0.000000000000000 c 0.000000000000000 0.000000000000000 19.606938899999999Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.25000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 4 Mg 0.75000000000000 0.00000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.25000000000000 0.00000000000000 24.305 > 1 6 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 1 7 Mg 0.50000000000000 0.25000000000000 0.00000000000000 24.305 > 1 8 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 1 9 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 10 Mg 0.25000000000000 0.50000000000000 0.00000000000000 24.305 > 1 11 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 12 Mg 0.75000000000000 0.50000000000000 0.00000000000000 24.305 > 1 13 Mg 0.00000000000000 0.75000000000000 0.00000000000000 24.305 > 1 14 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 1 15 Mg 0.50000000000000 0.75000000000000 0.00000000000000 24.305 > 1 16 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 1 17 Mg 0.00000000000000 0.00000000000000 0.33333333333333 24.305 > 1 18 Mg 0.25000000000000 0.00000000000000 0.33333333333333 24.305 > 1 19 Mg 0.50000000000000 0.00000000000000 0.33333333333333 24.305 > 1 20 Mg 0.75000000000000 0.00000000000000 0.33333333333333 24.305 > 1 21 Mg 0.00000000000000 0.25000000000000 0.33333333333333 24.305 > 1 22 Mg 0.25000000000000 0.25000000000000 0.33333333333333 24.305 > 1 23 Mg 0.50000000000000 0.25000000000000 0.33333333333333 24.305 > 1 24 Mg 0.75000000000000 0.25000000000000 0.33333333333333 24.305 > 1 25 Mg 0.00000000000000 0.50000000000000 0.33333333333333 24.305 > 1 26 Mg 0.25000000000000 0.50000000000000 0.33333333333333 24.305 > 1 27 Mg 0.50000000000000 0.50000000000000 0.33333333333333 24.305 > 1 28 Mg 0.75000000000000 0.50000000000000 0.33333333333333 24.305 > 1 29 Mg 0.00000000000000 0.75000000000000 0.33333333333333 24.305 > 1 30 Mg 0.25000000000000 0.75000000000000 0.33333333333333 24.305 > 1 31 Mg 0.50000000000000 0.75000000000000 0.33333333333333 24.305 > 1 32 Mg 0.75000000000000 0.75000000000000 0.33333333333333 24.305 > 1 33 Mg 0.00000000000000 0.00000000000000 0.66666666666667 24.305 > 1 34 Mg 0.25000000000000 0.00000000000000 0.66666666666667 24.305 > 1 35 Mg 0.50000000000000 0.00000000000000 0.66666666666667 24.305 > 1 36 Mg 0.75000000000000 0.00000000000000 0.66666666666667 24.305 > 1 37 Mg 0.00000000000000 0.25000000000000 0.66666666666667 24.305 > 1 38 Mg 0.25000000000000 0.25000000000000 0.66666666666667 24.305 > 1 39 Mg 0.50000000000000 0.25000000000000 0.66666666666667 24.305 > 1 40 Mg 0.75000000000000 0.25000000000000 0.66666666666667 24.305 > 1 41 Mg 0.00000000000000 0.50000000000000 0.66666666666667 24.305 > 1 42 Mg 0.25000000000000 0.50000000000000 0.66666666666667 24.305 > 1 43 Mg 0.50000000000000 0.50000000000000 0.66666666666667 24.305 > 1 44 Mg 0.75000000000000 0.50000000000000 0.66666666666667 24.305 > 1 45 Mg 0.00000000000000 0.75000000000000 0.66666666666667 24.305 > 1 46 Mg 0.25000000000000 0.75000000000000 0.66666666666667 24.305 > 1 47 Mg 0.50000000000000 0.75000000000000 0.66666666666667 24.305 > 1 48 Mg 0.75000000000000 0.75000000000000 0.66666666666667 24.305 > 1 49 Br 0.08333333333333 0.16666666666667 0.07674455334950 79.904 > 49 50 Br 0.33333333333333 0.16666666666667 0.07674455334950 79.904 > 49 51 Br 0.58333333333333 0.16666666666667 0.07674455334950 79.904 > 49 52 Br 0.83333333333333 0.16666666666667 0.07674455334950 79.904 > 49 53 Br 0.08333333333333 0.41666666666667 0.07674455334950 79.904 > 49 54 Br 0.33333333333333 0.41666666666667 0.07674455334950 79.904 > 49 55 Br 0.58333333333333 0.41666666666667 0.07674455334950 79.904 > 49 56 Br 0.83333333333333 0.41666666666667 0.07674455334950 79.904 > 49 57 Br 0.08333333333333 0.66666666666667 0.07674455334950 79.904 > 49 58 Br 0.33333333333333 0.66666666666667 0.07674455334950 79.904 > 49 59 Br 0.58333333333333 0.66666666666667 0.07674455334950 79.904 > 49 60 Br 0.83333333333333 0.66666666666667 0.07674455334950 79.904 > 49 61 Br 0.08333333333333 0.91666666666667 0.07674455334950 79.904 > 49 62 Br 0.33333333333333 0.91666666666667 0.07674455334950 79.904 > 49 63 Br 0.58333333333333 0.91666666666667 0.07674455334950 79.904 > 49 64 Br 0.83333333333333 0.91666666666667 0.07674455334950 79.904 > 49 65 Br 0.08333333333333 0.16666666666667 0.41007788668283 79.904 > 49 66 Br 0.33333333333333 0.16666666666667 0.41007788668283 79.904 > 49 67 Br 0.58333333333333 0.16666666666667 0.41007788668283 79.904 > 49 68 Br 0.83333333333333 0.16666666666667 0.41007788668283 79.904 > 49 69 Br 0.08333333333333 0.41666666666667 0.41007788668283 79.904 > 49 70 Br 0.33333333333333 0.41666666666667 0.41007788668283 79.904 > 49 71 Br 0.58333333333333 0.41666666666667 0.41007788668283 79.904 > 49 72 Br 0.83333333333333 0.41666666666667 0.41007788668283 79.904 > 49 73 Br 0.08333333333333 0.66666666666667 0.41007788668283 79.904 > 49 74 Br 0.33333333333333 0.66666666666667 0.41007788668283 79.904 > 49 75 Br 0.58333333333333 0.66666666666667 0.41007788668283 79.904 > 49 76 Br 0.83333333333333 0.66666666666667 0.41007788668283 79.904 > 49 77 Br 0.08333333333333 0.91666666666667 0.41007788668283 79.904 > 49 78 Br 0.33333333333333 0.91666666666667 0.41007788668283 79.904 > 49 79 Br 0.58333333333333 0.91666666666667 0.41007788668283 79.904 > 49 80 Br 0.83333333333333 0.91666666666667 0.41007788668283 79.904 > 49 81 Br 0.08333333333333 0.16666666666667 0.74341122001617 79.904 > 49 82 Br 0.33333333333333 0.16666666666667 0.74341122001617 79.904 > 49 83 Br 0.58333333333333 0.16666666666667 0.74341122001617 79.904 > 49 84 Br 0.83333333333333 0.16666666666667 0.74341122001617 79.904 > 49 85 Br 0.08333333333333 0.41666666666667 0.74341122001617 79.904 > 49 86 Br 0.33333333333333 0.41666666666667 0.74341122001617 79.904 > 49 87 Br 0.58333333333333 0.41666666666667 0.74341122001617 79.904 > 49 88 Br 0.83333333333333 0.41666666666667 0.74341122001617 79.904 > 49 89 Br 0.08333333333333 0.66666666666667 0.74341122001617 79.904 > 49 90 Br 0.33333333333333 0.66666666666667 0.74341122001617 79.904 > 49 91 Br 0.58333333333333 0.66666666666667 0.74341122001617 79.904 > 49 92 Br 0.83333333333333 0.66666666666667 0.74341122001617 79.904 > 49 93 Br 0.08333333333333 0.91666666666667 0.74341122001617 79.904 > 49 94 Br 0.33333333333333 0.91666666666667 0.74341122001617 79.904 > 49 95 Br 0.58333333333333 0.91666666666667 0.74341122001617 79.904 > 49 96 Br 0.83333333333333 0.91666666666667 0.74341122001617 79.904 > 49 97 Br 0.16666666666667 0.08333333333333 0.25658877998383 79.904 > 97 98 Br 0.41666666666667 0.08333333333333 0.25658877998383 79.904 > 97 99 Br 0.66666666666667 0.08333333333333 0.25658877998383 79.904 > 97 100 Br 0.91666666666667 0.08333333333333 0.25658877998383 79.904 > 97 101 Br 0.16666666666667 0.33333333333333 0.25658877998383 79.904 > 97 102 Br 0.41666666666667 0.33333333333333 0.25658877998383 79.904 > 97 103 Br 0.66666666666667 0.33333333333333 0.25658877998383 79.904 > 97 104 Br 0.91666666666667 0.33333333333333 0.25658877998383 79.904 > 97 105 Br 0.16666666666667 0.58333333333333 0.25658877998383 79.904 > 97 106 Br 0.41666666666667 0.58333333333333 0.25658877998383 79.904 > 97 107 Br 0.66666666666667 0.58333333333333 0.25658877998383 79.904 > 97 108 Br 0.91666666666667 0.58333333333333 0.25658877998383 79.904 > 97 109 Br 0.16666666666667 0.83333333333333 0.25658877998383 79.904 > 97 110 Br 0.41666666666667 0.83333333333333 0.25658877998383 79.904 > 97 111 Br 0.66666666666667 0.83333333333333 0.25658877998383 79.904 > 97 112 Br 0.91666666666667 0.83333333333333 0.25658877998383 79.904 > 97 113 Br 0.16666666666667 0.08333333333333 0.58992211331717 79.904 > 97 114 Br 0.41666666666667 0.08333333333333 0.58992211331717 79.904 > 97 115 Br 0.66666666666667 0.08333333333333 0.58992211331717 79.904 > 97 116 Br 0.91666666666667 0.08333333333333 0.58992211331717 79.904 > 97 117 Br 0.16666666666667 0.33333333333333 0.58992211331717 79.904 > 97 118 Br 0.41666666666667 0.33333333333333 0.58992211331717 79.904 > 97 119 Br 0.66666666666667 0.33333333333333 0.58992211331717 79.904 > 97 120 Br 0.91666666666667 0.33333333333333 0.58992211331717 79.904 > 97 121 Br 0.16666666666667 0.58333333333333 0.58992211331717 79.904 > 97 122 Br 0.41666666666667 0.58333333333333 0.58992211331717 79.904 > 97 123 Br 0.66666666666667 0.58333333333333 0.58992211331717 79.904 > 97 124 Br 0.91666666666667 0.58333333333333 0.58992211331717 79.904 > 97 125 Br 0.16666666666667 0.83333333333333 0.58992211331717 79.904 > 97 126 Br 0.41666666666667 0.83333333333333 0.58992211331717 79.904 > 97 127 Br 0.66666666666667 0.83333333333333 0.58992211331717 79.904 > 97 128 Br 0.91666666666667 0.83333333333333 0.58992211331717 79.904 > 97 129 Br 0.16666666666667 0.08333333333333 0.92325544665050 79.904 > 97 130 Br 0.41666666666667 0.08333333333333 0.92325544665050 79.904 > 97 131 Br 0.66666666666667 0.08333333333333 0.92325544665050 79.904 > 97 132 Br 0.91666666666667 0.08333333333333 0.92325544665050 79.904 > 97 133 Br 0.16666666666667 0.33333333333333 0.92325544665050 79.904 > 97 134 Br 0.41666666666667 0.33333333333333 0.92325544665050 79.904 > 97 135 Br 0.66666666666667 0.33333333333333 0.92325544665050 79.904 > 97 136 Br 0.91666666666667 0.33333333333333 0.92325544665050 79.904 > 97 137 Br 0.16666666666667 0.58333333333333 0.92325544665050 79.904 > 97 138 Br 0.41666666666667 0.58333333333333 0.92325544665050 79.904 > 97 139 Br 0.66666666666667 0.58333333333333 0.92325544665050 79.904 > 97 140 Br 0.91666666666667 0.58333333333333 0.92325544665050 79.904 > 97 141 Br 0.16666666666667 0.83333333333333 0.92325544665050 79.904 > 97 142 Br 0.41666666666667 0.83333333333333 0.92325544665050 79.904 > 97 143 Br 0.66666666666667 0.83333333333333 0.92325544665050 79.904 > 97 144 Br 0.91666666666667 0.83333333333333 0.92325544665050 79.904 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 3.5183464 0.0000000 0.0000000 0.0000000 3.5183464 0.0000000 0.0000000 0.0000000 3.0184838-------------------------- Born effective charges -------------------------- 1 Mg 2.3439047 0.0000000 0.0000000 0.0000000 2.3439047 0.0000000 0.0000000 0.0000000 1.4094672 2 Br -1.1719524 -0.0000000 0.0000000 -0.0000000 -1.1719524 0.0000000 0.0000000 0.0000000 -0.7047336 3 Br -1.1719524 -0.0000000 0.0000000 -0.0000000 -1.1719524 0.0000000 0.0000000 0.0000000 -0.7047336----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000001 (xyx) 0.00000001 (xyx) 0.00000001 (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 ... [ 15 15 8 ]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: 0.95, Number of G-points: 301, Lambda: 0.18Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/192) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 192Calculating 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 2.753 ( 0.000 0.000 0.000) 0.000 2.753 ( 0.000 0.000 0.000) 0.000 4.297 ( 0.000 0.000 0.000) 0.000 6.234 ( 0.000 0.000 0.000) 0.000 6.234 ( 0.000 0.000 0.000) 0.000 9.196 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/192) =======================q-point: ( 0.07 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.145 ( 9.187 5.304 -0.158) 10.609 0.461 ( 19.562 11.294 -0.027) 22.588 0.770 ( 32.408 18.711 0.053) 37.421 2.766 ( 1.044 0.603 -0.104) 1.210 2.865 ( 9.083 5.244 -0.814) 10.519 4.284 ( -1.166 -0.673 -0.000) 1.347 6.234 ( -0.005 -0.003 -0.810) 0.810 8.849 ( -2.808 -1.621 -28.981) 29.162 9.046 ( -10.904 -6.296 29.380) 31.964======================= Grid point 2 (3/192) =======================q-point: ( 0.13 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.423 ( 14.194 8.195 -0.053) 16.390 0.905 ( 18.464 10.660 0.042) 21.321 1.494 ( 29.521 17.044 0.102) 34.088 2.796 ( 1.367 0.789 -0.268) 1.601 3.139 ( 13.548 7.822 -1.130) 15.684 4.245 ( -2.029 -1.171 -0.009) 2.343 6.235 ( 0.146 0.084 -1.026) 1.040 8.500 ( -24.866 -14.356 -21.570) 35.912 8.944 ( 0.641 0.370 22.986) 22.998======================= Grid point 3 (4/192) =======================q-point: ( 0.20 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.785 ( 16.610 9.590 0.505) 19.186 1.316 ( 16.761 9.677 0.248) 19.356 2.132 ( 24.971 14.417 0.049) 28.834 2.822 ( 0.740 0.427 -0.440) 0.961 3.458 ( 13.140 7.586 -1.042) 15.208 4.194 ( -2.218 -1.280 -0.063) 2.562 6.242 ( 0.449 0.259 -0.505) 0.724 7.834 ( -30.838 -17.804 -8.393) 36.584 8.978 ( 1.928 1.113 11.626) 11.837======================= Grid point 4 (5/192) =======================q-point: ( 0.27 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.185 ( 17.545 10.129 1.297) 20.300 1.682 ( 14.589 8.423 0.576) 16.856 2.645 ( 18.850 10.883 -0.112) 21.767 2.826 ( -0.525 -0.303 -0.494) 0.782 3.720 ( 8.743 5.048 -0.808) 10.127 4.151 ( -1.333 -0.770 -0.240) 1.558 6.256 ( 0.727 0.420 0.353) 0.911 7.128 ( -28.525 -16.469 -2.851) 33.060 9.027 ( 2.162 1.248 8.137) 8.511======================= Grid point 5 (6/192) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.593 ( 17.229 9.947 1.975) 19.992 1.993 ( 12.075 6.971 0.870) 13.970 2.797 ( -1.951 -1.126 -0.416) 2.290 3.000 ( 11.524 6.653 -0.302) 13.310 3.839 ( 1.083 0.625 -0.431) 1.323 4.143 ( 0.846 0.488 -0.610) 1.151 6.274 ( 0.787 0.454 0.958) 1.320 6.559 ( -19.469 -11.240 0.128) 22.481 9.076 ( 1.976 1.141 6.193) 6.600======================= Grid point 6 (7/192) =======================q-point: ( 0.40 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.969 ( 14.552 8.402 2.057) 16.929 2.242 ( 9.254 5.343 0.927) 10.725 2.736 ( -3.182 -1.837 -0.349) 3.691 3.188 ( 5.005 2.890 -0.561) 5.807 3.775 ( -5.725 -3.305 0.042) 6.611 4.187 ( 2.588 1.494 -0.764) 3.085 6.234 ( -8.837 -5.102 1.050) 10.259 6.290 ( 0.586 0.338 0.955) 1.170 9.116 ( 1.402 0.810 4.123) 4.430======================= Grid point 7 (8/192) =======================q-point: ( 0.47 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.229 ( 6.518 3.763 0.992) 7.592 2.414 ( 4.943 2.854 0.551) 5.734 2.658 ( -2.921 -1.686 -0.286) 3.385 3.255 ( 1.193 0.689 -0.507) 1.468 3.640 ( -4.126 -2.382 0.220) 4.769 4.238 ( 1.324 0.764 -0.338) 1.565 6.115 ( -2.126 -1.228 0.509) 2.507 6.300 ( 0.213 0.123 0.392) 0.463 9.138 ( 0.510 0.294 1.471) 1.585======================= Grid point 16 (9/192) =======================q-point: ( 0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.328 ( 7.307 12.657 0.000) 14.615 0.807 ( 11.640 20.162 0.000) 23.281 1.296 ( 17.147 29.699 0.000) 34.293 2.811 ( 1.625 2.815 0.000) 3.251 3.034 ( 6.676 11.564 0.000) 13.353 4.258 ( -1.070 -1.854 0.000) 2.140 6.231 ( -0.123 -0.213 0.000) 0.246 8.740 ( -12.011 -20.804 0.000) 24.023 8.853 ( -0.378 -0.655 0.000) 0.756======================= Grid point 17 (10/192) =======================q-point: ( 0.13 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.635 ( 12.523 12.691 0.141) 17.830 1.219 ( 12.224 19.048 0.079) 22.634 1.894 ( 20.848 21.245 0.046) 29.766 2.863 ( -0.508 5.145 -0.162) 5.172 3.303 ( 11.648 8.195 -0.634) 14.256 4.212 ( -1.711 -2.020 -0.018) 2.647 6.228 ( 0.380 -0.679 -0.401) 0.876 8.189 ( -26.448 -17.612 -8.168) 32.808 8.874 ( 5.089 -5.395 9.517) 12.065======================= Grid point 18 (11/192) =======================q-point: ( 0.20 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.005 ( 15.210 12.100 0.723) 19.449 1.606 ( 10.409 18.182 0.307) 20.953 2.428 ( 19.311 14.318 -0.028) 24.040 2.892 ( -2.774 6.094 -0.349) 6.705 3.572 ( 11.653 3.297 -0.669) 12.128 4.164 ( -1.515 -1.657 -0.109) 2.248 6.232 ( 1.049 -1.106 0.031) 1.525 7.519 ( -30.723 -13.379 -4.317) 33.787 8.914 ( 6.378 -6.798 7.656) 12.062======================= Grid point 19 (12/192) =======================q-point: ( 0.27 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.400 ( 16.361 11.132 1.447) 19.841 1.944 ( 7.978 16.942 0.596) 18.736 2.838 ( 13.097 7.596 -0.134) 15.141 2.889 ( -3.390 6.640 -0.424) 7.467 3.751 ( 7.516 -2.082 -0.460) 7.813 4.135 ( -0.147 -0.722 -0.356) 0.819 6.238 ( 1.242 -1.981 0.666) 2.431 6.904 ( -27.155 -5.649 -1.187) 27.762 8.957 ( 6.981 -7.849 6.268) 12.232======================= Grid point 20 (13/192) =======================q-point: ( 0.33 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.788 ( 15.737 9.428 1.884) 18.442 2.224 ( 5.355 15.339 0.766) 16.265 2.839 ( -6.354 4.909 -0.240) 8.033 3.102 ( 8.212 3.415 -0.433) 8.905 3.780 ( 0.457 -5.815 -0.075) 5.833 4.150 ( 2.195 0.134 -0.675) 2.301 6.217 ( -0.653 -4.749 0.959) 4.889 6.507 ( -16.488 4.268 0.506) 17.039 8.997 ( 7.097 -8.814 4.774) 12.282======================= Grid point 21 (14/192) =======================q-point: ( 0.40 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.113 ( 11.460 5.945 1.528) 13.000 2.437 ( 2.233 13.284 0.644) 13.486 2.764 ( -7.165 4.189 -0.185) 8.302 3.214 ( 3.426 -0.376 -0.663) 3.510 3.682 ( -3.840 -4.865 0.253) 6.203 4.200 ( 2.964 -0.398 -0.565) 3.043 6.132 ( -2.367 -3.593 0.774) 4.372 6.390 ( -6.371 7.525 0.597) 9.878 9.025 ( 6.736 -9.687 2.659) 12.094======================= Grid point 22 (15/192) =======================q-point: ( 0.47 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.255 ( 0.452 -0.782 -0.000) 0.903 2.540 ( -5.181 8.974 0.000) 10.362 2.705 ( -3.430 5.940 -0.000) 6.859 3.237 ( 1.350 -2.338 0.000) 2.700 3.612 ( 0.132 -0.229 -0.000) 0.264 4.226 ( 1.087 -1.883 -0.000) 2.174 6.093 ( 0.580 -1.005 0.000) 1.161 6.377 ( -4.219 7.308 -0.000) 8.439 9.035 ( 5.979 -10.356 -0.000) 11.958======================= Grid point 33 (16/192) =======================q-point: ( 0.13 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.927 ( 9.280 16.073 0.000) 18.559 1.623 ( 11.628 20.140 0.000) 23.256 2.318 ( 11.677 20.226 0.000) 23.355 2.972 ( 2.905 5.032 0.000) 5.811 3.461 ( 4.160 7.205 0.000) 8.320 4.169 ( -1.249 -2.163 0.000) 2.498 6.214 ( -0.311 -0.539 0.000) 0.623 7.769 ( -13.617 -23.585 0.000) 27.234 8.782 ( -1.894 -3.280 0.000) 3.787======================= Grid point 34 (17/192) =======================q-point: ( 0.20 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.272 ( 12.329 14.298 0.528) 18.887 2.008 ( 8.484 20.768 0.188) 22.435 2.691 ( 12.323 11.470 -0.055) 16.835 3.046 ( -2.593 8.599 -0.164) 8.983 3.585 ( 6.715 -1.937 -0.171) 6.991 4.132 ( -0.704 -1.336 -0.111) 1.514 6.207 ( 0.309 -1.197 0.232) 1.258 7.282 ( -20.974 -10.565 -1.345) 23.523 8.740 ( 4.288 -9.485 3.267) 10.910======================= Grid point 35 (18/192) =======================q-point: ( 0.27 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.635 ( 13.643 12.228 1.121) 18.355 2.330 ( 4.508 20.472 0.357) 20.965 2.955 ( 7.242 4.259 -0.114) 8.402 3.061 ( -4.740 9.569 -0.254) 10.682 3.649 ( 5.928 -7.361 -0.030) 9.451 4.123 ( 0.715 -0.528 -0.353) 0.956 6.189 ( -0.513 -2.757 0.580) 2.864 6.874 ( -19.476 1.821 -0.469) 19.566 8.732 ( 7.991 -13.834 3.770) 16.414======================= Grid point 36 (19/192) =======================q-point: ( 0.33 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.977 ( 12.310 9.351 1.330) 15.516 2.577 ( 1.096 18.656 0.363) 18.691 2.968 ( -8.331 7.093 0.080) 10.942 3.138 ( 4.256 0.290 -0.580) 4.305 3.647 ( 1.979 -6.151 0.218) 6.465 4.143 ( 2.256 -0.921 -0.519) 2.492 6.130 ( -1.904 -3.929 0.665) 4.416 6.655 ( -12.783 9.717 0.179) 16.058 8.736 ( 9.876 -16.540 2.897) 19.481======================= Grid point 37 (20/192) =======================q-point: ( 0.40 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.215 ( 5.632 4.280 0.685) 7.107 2.743 ( -2.261 16.088 0.104) 16.247 2.877 ( -9.003 6.295 0.124) 10.986 3.175 ( 2.155 -2.973 -0.454) 3.700 3.616 ( -0.573 -1.272 0.206) 1.410 4.170 ( 2.424 -2.490 -0.259) 3.485 6.071 ( -0.303 -2.810 0.311) 2.844 6.588 ( -8.413 12.031 0.141) 14.681 8.740 ( 10.521 -17.938 1.088) 20.824======================= Grid point 49 (21/192) =======================q-point: ( 0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.575 ( 9.014 15.612 0.000) 18.028 2.412 ( 10.791 18.690 0.000) 21.582 2.885 ( 4.436 7.684 0.000) 8.873 3.211 ( 3.960 6.860 0.000) 7.921 3.513 ( -2.447 -4.238 0.000) 4.894 4.114 ( -0.269 -0.466 0.000) 0.538 6.179 ( -1.057 -1.831 0.000) 2.114 7.088 ( -4.876 -8.445 0.000) 9.752 8.559 ( -4.621 -8.004 0.000) 9.243======================= Grid point 50 (22/192) =======================q-point: ( 0.27 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.889 ( 10.103 12.786 0.527) 16.305 2.737 ( 3.882 19.053 0.129) 19.445 3.009 ( 5.179 1.188 -0.189) 5.317 3.251 ( -9.283 8.126 -0.006) 12.337 3.491 ( 7.766 -6.894 0.092) 10.385 4.111 ( 0.469 -0.757 -0.201) 0.912 6.124 ( -1.977 -3.766 0.263) 4.262 6.952 ( -8.831 5.371 -0.226) 10.339 8.427 ( 3.212 -15.649 1.473) 16.043======================= Grid point 51 (23/192) =======================q-point: ( 0.33 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.162 ( 7.628 8.759 0.633) 11.632 2.913 ( -1.162 11.615 0.047) 11.674 3.106 ( 3.705 1.531 -0.458) 4.035 3.127 ( -10.222 5.644 0.227) 11.679 3.578 ( 4.595 -0.131 0.179) 4.600 4.109 ( 1.181 -2.558 -0.273) 2.831 6.050 ( -1.348 -4.006 0.287) 4.237 6.885 ( -9.634 12.962 -0.111) 16.151 8.354 ( 9.259 -20.640 1.244) 22.656======================= Grid point 52 (24/192) =======================q-point: ( 0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.284 ( -1.430 2.476 -0.000) 2.859 2.963 ( -2.374 4.112 -0.000) 4.748 3.040 ( -3.118 5.400 0.000) 6.235 3.160 ( -4.049 7.013 0.000) 8.098 3.621 ( -0.550 0.953 -0.000) 1.100 4.105 ( 2.135 -3.697 -0.000) 4.269 6.016 ( 1.497 -2.593 0.000) 2.994 6.868 ( -8.918 15.447 -0.000) 17.836 8.331 ( 12.507 -21.663 -0.000) 25.014======================= Grid point 66 (25/192) =======================q-point: ( 0.27 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.137 ( 6.542 11.330 0.000) 13.083 3.010 ( 0.121 0.210 0.000) 0.242 3.045 ( 4.422 7.659 0.000) 8.844 3.303 ( 0.069 0.120 0.000) 0.138 3.492 ( 3.629 6.286 0.000) 7.259 4.086 ( -1.067 -1.849 0.000) 2.135 6.041 ( -2.392 -4.143 0.000) 4.784 7.072 ( 3.551 6.150 0.000) 7.101 8.129 ( -7.612 -13.185 0.000) 15.225======================= Grid point 67 (26/192) =======================q-point: ( 0.33 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.316 ( 2.635 6.010 0.121) 6.564 3.005 ( -0.315 0.543 -0.090) 0.634 3.048 ( -1.513 -3.200 0.020) 3.540 3.387 ( -3.130 13.581 0.006) 13.937 3.612 ( 3.701 1.949 0.056) 4.183 4.042 ( 0.016 -3.754 -0.064) 3.755 5.975 ( -0.444 -3.058 0.047) 3.090 7.175 ( -5.399 15.825 -0.102) 16.721 7.929 ( 5.490 -21.005 0.263) 21.713======================= Grid point 82 (27/192) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.381 ( -0.000 -0.000 0.000) 0.000 3.008 ( -0.291 -0.504 0.000) 0.582 3.008 ( 0.291 0.504 0.000) 0.582 3.590 ( -2.741 -4.748 0.000) 5.482 3.590 ( 2.741 4.748 0.000) 5.482 3.992 ( -0.000 -0.000 0.000) 0.000 5.942 ( -0.000 -0.000 0.000) 0.000 7.525 ( -9.391 -16.266 0.000) 18.782 7.525 ( 9.391 16.266 0.000) 18.782======================= Grid point 241 (28/192) =======================q-point: ( 0.00 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 184Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.125 ( 0.000 0.000 6.189) 6.189 0.125 ( 0.000 -0.000 6.189) 6.189 0.252 ( -0.000 -0.000 12.546) 12.546 2.750 ( 0.000 0.000 -0.370) 0.370 2.750 ( 0.000 -0.000 -0.370) 0.370 4.291 ( 0.000 -0.000 -0.645) 0.645 6.235 ( 0.000 0.000 0.086) 0.086 6.235 ( 0.000 -0.000 0.086) 0.086 10.064 ( 0.000 0.000 0.031) 0.031======================= Grid point 242 (29/192) =======================q-point: ( 0.07 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.281 ( 4.310 2.488 10.378) 11.509 0.478 ( 18.912 10.919 1.619) 21.897 0.780 ( 31.828 18.376 1.043) 36.766 2.760 ( 0.928 0.536 -0.472) 1.171 2.861 ( 8.750 5.052 0.162) 10.105 4.277 ( -1.174 -0.678 -0.657) 1.506 6.221 ( -0.431 -0.249 -0.476) 0.689 7.533 ( 46.426 26.804 -55.399) 77.090 9.678 ( -23.013 -13.286 13.175) 29.660======================= Grid point 243 (30/192) =======================q-point: ( 0.13 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.480 ( 12.245 7.070 5.393) 15.133 0.915 ( 18.389 10.617 0.911) 21.253 1.498 ( 29.344 16.942 0.270) 33.885 2.787 ( 1.239 0.716 -0.608) 1.555 3.129 ( 13.412 7.743 0.059) 15.487 4.239 ( -2.034 -1.174 -0.668) 2.442 6.218 ( 0.273 0.158 -0.622) 0.698 8.010 ( -0.262 -0.151 -26.490) 26.492 9.226 ( -13.510 -7.800 7.072) 17.128======================= Grid point 244 (31/192) =======================q-point: ( 0.20 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.817 ( 16.170 9.336 2.640) 18.858 1.327 ( 16.874 9.742 0.776) 19.500 2.131 ( 24.795 14.315 -0.071) 28.631 2.812 ( 0.719 0.415 -0.631) 1.042 3.447 ( 13.133 7.582 -0.130) 15.165 4.188 ( -2.219 -1.281 -0.618) 2.635 6.234 ( 1.001 0.578 -0.297) 1.193 7.690 ( -23.154 -13.368 -6.390) 27.489 9.077 ( -0.988 -0.571 -0.929) 1.472======================= Grid point 245 (32/192) =======================q-point: ( 0.27 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.214 ( 17.648 10.189 1.598) 20.440 1.696 ( 14.751 8.517 0.795) 17.052 2.640 ( 18.638 10.761 -0.368) 21.525 2.816 ( -0.394 -0.228 -0.443) 0.635 3.709 ( 8.824 5.094 -0.275) 10.192 4.143 ( -1.373 -0.793 -0.467) 1.653 6.261 ( 1.294 0.747 0.222) 1.511 7.095 ( -25.568 -14.762 -0.493) 29.527 9.099 ( 1.888 1.090 -0.777) 2.315======================= Grid point 246 (33/192) =======================q-point: ( 0.33 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.625 ( 17.356 10.020 1.283) 20.082 2.010 ( 12.134 7.006 0.785) 14.033 2.791 ( -1.785 -1.030 -0.144) 2.066 2.990 ( 11.327 6.540 -0.652) 13.096 3.833 ( 1.427 0.824 -0.173) 1.657 4.133 ( 0.696 0.402 -0.329) 0.868 6.289 ( 1.008 0.582 0.576) 1.298 6.573 ( -18.338 -10.588 1.194) 21.209 9.142 ( 1.536 0.887 0.406) 1.820======================= Grid point 247 (34/192) =======================q-point: ( 0.40 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.001 ( 14.196 8.196 1.043) 16.425 2.258 ( 9.089 5.247 0.625) 10.513 2.733 ( -3.110 -1.796 0.072) 3.592 3.174 ( 4.885 2.820 -0.799) 5.697 3.778 ( -5.397 -3.116 0.223) 6.235 4.177 ( 2.714 1.567 -0.275) 3.146 6.258 ( -9.004 -5.198 1.299) 10.478 6.305 ( 0.349 0.202 0.554) 0.685 9.163 ( 0.176 0.102 0.555) 0.591======================= Grid point 248 (35/192) =======================q-point: ( 0.47 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.241 ( 5.194 2.999 0.208) 6.001 2.421 ( 4.241 2.448 0.131) 4.898 2.658 ( -2.593 -1.497 0.299) 3.009 3.245 ( 1.824 1.053 -0.475) 2.159 3.646 ( -4.332 -2.501 0.324) 5.012 4.235 ( 1.775 1.025 -0.003) 2.049 6.127 ( -2.884 -1.665 0.627) 3.389 6.305 ( -0.334 -0.193 0.165) 0.420 9.148 ( -1.458 -0.842 -0.544) 1.770======================= Grid point 249 (36/192) =======================q-point: (-0.47 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.207 ( -7.794 -4.500 -1.188) 9.078 2.403 ( -5.402 -3.119 -0.615) 6.268 2.668 ( 3.030 1.750 0.670) 3.563 3.262 ( -0.839 -0.484 0.212) 0.991 3.638 ( 4.017 2.319 0.031) 4.638 4.246 ( -0.842 -0.486 0.472) 1.081 6.109 ( 1.490 0.860 -0.096) 1.723 6.292 ( -0.769 -0.444 -0.390) 0.970 9.097 ( -2.821 -1.629 -2.633) 4.189======================= Grid point 250 (37/192) =======================q-point: (-0.40 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.930 ( -14.793 -8.541 -1.872) 17.183 2.226 ( -9.263 -5.348 -0.692) 10.718 2.745 ( 3.144 1.815 0.573) 3.675 3.192 ( -5.308 -3.065 -0.087) 6.130 3.777 ( 6.006 3.467 0.209) 6.938 4.203 ( -2.482 -1.433 0.799) 2.976 6.222 ( 9.070 5.237 -0.172) 10.475 6.272 ( -0.825 -0.476 -0.800) 1.244 9.020 ( -3.687 -2.129 -5.326) 6.818======================= Grid point 251 (38/192) =======================q-point: (-0.33 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.557 ( -16.663 -9.620 -1.524) 19.301 1.980 ( -11.830 -6.830 -0.457) 13.668 2.806 ( 1.934 1.117 0.459) 2.280 2.999 ( -11.623 -6.711 -0.311) 13.425 3.848 ( -0.744 -0.429 0.429) 0.960 4.154 ( -1.272 -0.734 0.540) 1.565 6.256 ( -0.525 -0.303 -0.781) 0.989 6.570 ( 21.235 12.260 1.148) 24.547 8.927 ( -4.363 -2.519 -8.556) 9.929======================= Grid point 252 (39/192) =======================q-point: (-0.27 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.169 ( -16.463 -9.505 -0.255) 19.012 1.676 ( -14.238 -8.220 -0.029) 16.440 2.644 ( -18.869 -10.894 -0.206) 21.790 2.833 ( 0.432 0.249 0.266) 0.565 3.736 ( -8.445 -4.876 0.763) 9.782 4.152 ( 0.964 0.556 -0.112) 1.118 6.249 ( -0.079 -0.045 -0.278) 0.293 7.198 ( 31.912 18.424 4.212) 37.088 8.813 ( -5.632 -3.251 -13.122) 14.645======================= Grid point 253 (40/192) =======================q-point: (-0.20 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.799 ( -15.153 -8.748 1.832) 17.593 1.318 ( -16.455 -9.500 0.422) 19.005 2.131 ( -24.926 -14.391 0.004) 28.782 2.827 ( -0.913 -0.527 -0.002) 1.054 3.481 ( -12.908 -7.452 1.108) 14.946 4.190 ( 2.070 1.195 -0.527) 2.447 6.251 ( 0.165 0.095 0.417) 0.458 8.000 ( 35.470 20.479 8.741) 41.880 8.653 ( -8.300 -4.792 -20.980) 23.066======================= Grid point 254 (41/192) =======================q-point: (-0.13 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.479 ( -11.846 -6.839 5.142) 14.613 0.913 ( -18.199 -10.507 0.852) 21.032 1.496 ( -29.304 -16.919 0.373) 33.840 2.797 ( -1.517 -0.876 -0.222) 1.766 3.164 ( -13.649 -7.880 1.140) 15.802 4.239 ( 2.002 1.156 -0.657) 2.403 6.254 ( -0.008 -0.005 0.826) 0.826 8.315 ( -17.499 -10.103 -33.807) 39.386 8.867 ( 33.267 19.206 11.740) 40.167======================= Grid point 255 (42/192) =======================q-point: (-0.07 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.282 ( -4.469 -2.580 10.190) 11.422 0.478 ( -18.881 -10.901 1.651) 21.864 0.781 ( -31.766 -18.340 1.179) 36.700 2.764 ( -1.124 -0.649 -0.321) 1.337 2.880 ( -9.895 -5.713 0.311) 11.429 4.277 ( 1.172 0.677 -0.657) 1.505 6.249 ( -0.434 -0.251 0.667) 0.835 7.572 ( -52.356 -30.228 -58.637) 84.221 9.617 ( 29.740 17.170 14.947) 37.453======================= Grid point 257 (43/192) =======================q-point: ( 0.07 0.07 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.403 ( 5.682 9.935 6.690) 13.257 0.818 ( 11.535 19.943 1.035) 23.062 1.300 ( 17.045 29.416 0.440) 34.000 2.805 ( 1.427 2.901 -0.623) 3.292 3.044 ( 5.385 12.368 0.764) 13.511 4.251 ( -1.074 -1.849 -0.666) 2.240 6.233 ( -1.431 0.601 0.157) 1.560 8.089 ( 2.110 21.340 -37.726) 43.395 9.198 ( -5.302 -30.503 11.938) 33.182======================= Grid point 258 (44/192) =======================q-point: ( 0.13 0.07 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.671 ( 11.832 11.745 3.400) 17.015 1.228 ( 12.281 18.984 0.793) 22.624 1.894 ( 20.781 21.080 0.027) 29.601 2.854 ( -0.651 5.210 -0.684) 5.294 3.302 ( 10.860 8.796 0.362) 13.980 4.206 ( -1.717 -1.988 -0.639) 2.704 6.223 ( 0.064 0.045 -0.068) 0.103 7.996 ( -20.923 -3.637 -11.240) 24.028 8.955 ( 5.251 -16.219 -0.453) 17.054======================= Grid point 259 (45/192) =======================q-point: ( 0.20 0.07 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.030 ( 15.297 11.698 1.819) 19.343 1.617 ( 10.602 18.125 0.743) 21.011 2.425 ( 19.162 14.191 -0.245) 23.846 2.882 ( -2.805 6.203 -0.588) 6.833 3.566 ( 11.321 3.701 0.009) 11.911 4.157 ( -1.543 -1.600 -0.522) 2.284 6.234 ( 1.352 -0.581 0.211) 1.487 7.459 ( -28.490 -9.859 -1.845) 30.205 8.963 ( 8.239 -9.610 -2.381) 12.880======================= Grid point 260 (46/192) =======================q-point: ( 0.27 0.07 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.427 ( 16.736 10.898 1.279) 20.012 1.958 ( 8.188 16.794 0.728) 18.697 2.832 ( 13.243 7.625 -0.485) 15.289 2.881 ( -3.606 6.660 -0.363) 7.582 3.745 ( 7.479 -1.706 -0.127) 7.672 4.128 ( -0.278 -0.683 -0.341) 0.812 6.251 ( 1.598 -1.731 0.606) 2.432 6.897 ( -25.513 -4.877 0.436) 25.979 9.014 ( 7.912 -9.029 -0.550) 12.018======================= Grid point 261 (47/192) =======================q-point: ( 0.33 0.07 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.819 ( 15.897 9.152 1.146) 18.379 2.238 ( 5.449 15.043 0.617) 16.011 2.836 ( -6.273 5.084 -0.038) 8.074 3.090 ( 8.029 3.310 -0.747) 8.716 3.780 ( 0.707 -5.486 0.075) 5.532 4.141 ( 2.055 0.211 -0.270) 2.083 6.235 ( -0.469 -4.770 0.889) 4.874 6.521 ( -15.953 3.998 0.934) 16.472 9.049 ( 6.861 -9.763 0.476) 11.942======================= Grid point 262 (48/192) =======================q-point: ( 0.40 0.07 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.136 ( 10.832 5.433 0.807) 12.145 2.447 ( 2.070 12.861 0.344) 13.031 2.763 ( -7.179 4.319 0.103) 8.379 3.199 ( 3.555 -0.322 -0.752) 3.648 3.688 ( -3.756 -4.760 0.366) 6.075 4.192 ( 3.207 -0.206 -0.180) 3.219 6.148 ( -2.660 -4.045 0.822) 4.911 6.401 ( -6.710 7.223 0.531) 9.873 9.053 ( 5.374 -10.712 0.178) 11.986======================= Grid point 263 (49/192) =======================q-point: ( 0.47 0.07 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.252 ( -1.072 -1.436 -0.300) 1.817 2.538 ( -5.949 8.697 -0.200) 10.539 2.708 ( -2.982 5.882 0.294) 6.602 3.235 ( 2.244 -1.911 -0.119) 2.950 3.614 ( -0.296 -0.429 0.186) 0.553 4.228 ( 1.597 -1.651 0.175) 2.304 6.095 ( -0.086 -1.405 0.217) 1.424 6.377 ( -4.806 7.159 0.043) 8.623 9.022 ( 3.828 -11.364 -1.311) 12.063======================= Grid point 265 (50/192) =======================q-point: (-0.47 0.07 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.084 ( -11.790 -6.947 -1.373) 13.753 2.425 ( -12.977 4.912 -0.551) 13.886 2.770 ( 0.159 7.941 0.383) 7.952 3.222 ( -1.519 -3.231 0.130) 3.573 3.680 ( 6.292 0.880 0.034) 6.353 4.212 ( -0.760 -2.691 0.616) 2.863 6.122 ( 3.882 0.184 -0.265) 3.895 6.380 ( -3.798 9.558 -0.314) 10.290 8.961 ( 2.554 -11.417 -3.606) 12.243======================= Grid point 266 (51/192) =======================q-point: (-0.40 0.07 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.753 ( -16.117 -8.331 -1.541) 18.208 2.212 ( -16.009 3.411 -0.459) 16.375 2.844 ( -0.899 7.646 0.320) 7.706 3.104 ( -7.306 -5.473 -0.218) 9.131 3.783 ( 5.191 -3.329 0.203) 6.170 4.164 ( -1.319 -2.094 0.679) 2.567 6.202 ( 4.269 -1.599 -0.464) 4.583 6.504 ( 5.240 17.481 0.285) 18.252 8.884 ( 1.493 -10.838 -6.381) 12.665======================= Grid point 267 (52/192) =======================q-point: (-0.33 0.07 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.377 ( -17.259 -7.726 -0.779) 18.925 1.937 ( -18.520 1.988 -0.120) 18.627 2.836 ( -13.099 -7.650 -0.315) 15.172 2.896 ( -4.031 6.022 0.223) 7.250 3.761 ( -1.515 -7.642 0.477) 7.806 4.140 ( 0.327 -0.556 0.173) 0.668 6.228 ( 1.343 -1.583 -0.339) 2.104 6.940 ( 20.730 22.043 2.456) 30.359 8.795 ( 0.075 -9.699 -9.836) 13.814======================= Grid point 268 (53/192) =======================q-point: (-0.27 0.07 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.005 ( -17.067 -6.218 0.776) 18.181 1.606 ( -20.753 0.427 0.298) 20.759 2.427 ( -22.021 -9.598 -0.159) 24.022 2.894 ( -3.918 5.022 -0.072) 6.370 3.588 ( -8.259 -8.659 0.832) 11.996 4.161 ( 1.967 0.330 -0.360) 2.027 6.233 ( 0.939 -1.164 0.165) 1.505 7.618 ( 30.758 19.838 5.789) 37.056 8.688 ( -2.561 -7.126 -14.902) 16.716======================= Grid point 269 (54/192) =======================q-point: (-0.20 0.07 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.666 ( -15.667 -3.794 3.118) 16.419 1.225 ( -22.435 -0.856 0.671) 22.462 1.893 ( -28.700 -7.398 0.069) 29.638 2.860 ( -4.221 2.513 -0.415) 4.930 3.322 ( -12.635 -6.635 1.058) 14.310 4.207 ( 2.534 0.427 -0.613) 2.641 6.237 ( 0.750 -1.127 0.496) 1.442 8.261 ( 19.604 -4.117 -3.219) 20.288 8.642 ( 6.290 12.254 -10.615) 17.390======================= Grid point 274 (55/192) =======================q-point: ( 0.13 0.13 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.944 ( 9.434 15.071 1.660) 17.858 1.629 ( 11.812 19.951 0.619) 23.194 2.315 ( 11.600 20.139 -0.195) 23.242 2.966 ( 2.659 5.214 -0.617) 5.885 3.468 ( 3.510 7.435 0.655) 8.248 4.164 ( -1.270 -2.019 -0.493) 2.435 6.218 ( -0.325 -0.478 0.364) 0.683 7.780 ( -19.139 -18.399 1.214) 26.576 8.694 ( 7.534 -7.895 -8.664) 13.934======================= Grid point 275 (56/192) =======================q-point: ( 0.20 0.13 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.287 ( 12.858 13.682 0.987) 18.802 2.016 ( 8.684 20.582 0.603) 22.347 2.686 ( 12.185 11.387 -0.435) 16.683 3.039 ( -2.605 8.701 -0.561) 9.100 3.586 ( 6.386 -1.624 0.306) 6.597 4.128 ( -0.792 -1.172 -0.302) 1.446 6.215 ( 0.667 -1.227 0.530) 1.494 7.275 ( -21.891 -8.759 0.683) 23.588 8.736 ( 8.776 -11.847 -3.650) 15.189======================= Grid point 276 (57/192) =======================q-point: ( 0.27 0.13 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.656 ( 14.215 11.780 0.899) 18.484 2.339 ( 4.632 20.189 0.498) 20.720 2.948 ( 7.415 4.105 -0.629) 8.499 3.056 ( -4.922 9.804 -0.278) 10.974 3.650 ( 5.889 -7.106 0.150) 9.231 4.117 ( 0.509 -0.394 -0.165) 0.665 6.202 ( -0.180 -2.977 0.699) 3.063 6.877 ( -19.014 2.107 0.705) 19.144 8.762 ( 9.740 -15.203 -0.774) 18.072======================= Grid point 277 (58/192) =======================q-point: ( 0.33 0.13 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.000 ( 12.443 8.906 0.945) 15.330 2.583 ( 1.109 18.235 0.261) 18.271 2.968 ( -8.083 7.145 -0.084) 10.788 3.125 ( 3.898 0.394 -0.678) 3.976 3.652 ( 2.166 -6.037 0.273) 6.420 4.136 ( 2.161 -0.779 -0.189) 2.305 6.144 ( -1.832 -4.288 0.708) 4.717 6.664 ( -12.575 9.490 0.718) 15.771 8.768 ( 9.801 -17.552 0.284) 20.105======================= Grid point 278 (59/192) =======================q-point: ( 0.40 0.13 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.228 ( 4.793 3.735 0.539) 6.101 2.745 ( -2.235 15.658 0.040) 15.817 2.878 ( -9.269 6.422 -0.002) 11.276 3.165 ( 2.683 -2.703 -0.620) 3.858 3.622 ( -0.747 -1.392 0.389) 1.627 4.167 ( 2.737 -2.315 -0.105) 3.586 6.079 ( -0.660 -3.184 0.423) 3.279 6.594 ( -8.632 11.924 0.519) 14.730 8.750 ( 9.146 -18.738 -0.156) 20.852======================= Grid point 279 (60/192) =======================q-point: (-0.53 0.13 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.204 ( -7.641 -2.868 -0.450) 8.174 2.741 ( -13.288 10.113 -0.122) 16.699 2.875 ( -0.711 10.631 -0.108) 10.655 3.180 ( 2.072 -3.239 -0.013) 3.845 3.614 ( 1.074 -0.230 0.094) 1.103 4.175 ( 1.397 -3.246 0.261) 3.544 6.068 ( 2.115 -1.273 -0.013) 2.468 6.589 ( -6.582 13.609 0.326) 15.121 8.712 ( 8.176 -18.493 -1.705) 20.292======================= Grid point 280 (61/192) =======================q-point: (-0.47 0.13 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.954 ( -14.742 -5.402 -0.963) 15.730 2.571 ( -16.886 8.690 -0.228) 18.992 2.966 ( -1.770 10.332 -0.132) 10.483 3.145 ( -2.596 -3.546 0.059) 4.396 3.644 ( 4.504 -4.769 -0.034) 6.560 4.154 ( -0.171 -2.614 0.539) 2.674 6.121 ( 4.141 -0.097 -0.225) 4.148 6.658 ( -2.050 16.772 0.510) 16.904 8.667 ( 7.044 -16.506 -3.871) 18.359======================= Grid point 281 (62/192) =======================q-point: (-0.40 0.13 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.617 ( -17.334 -4.725 -0.698) 17.980 2.327 ( -19.984 6.762 0.005) 21.097 2.951 ( -7.236 -4.147 -0.472) 8.353 3.065 ( -5.961 8.434 0.052) 10.328 3.651 ( 3.717 -8.800 0.185) 9.554 4.129 ( -0.094 -1.244 0.334) 1.291 6.182 ( 2.658 -0.462 -0.120) 2.700 6.894 ( 9.087 18.582 1.552) 20.743 8.630 ( 5.464 -12.239 -6.313) 14.815======================= Grid point 282 (63/192) =======================q-point: (-0.33 0.13 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.269 ( -18.053 -2.531 0.240) 18.231 2.010 ( -22.147 3.431 0.336) 22.414 2.688 ( -16.018 -5.034 -0.367) 16.794 3.044 ( -6.169 6.081 -0.315) 8.667 3.592 ( -1.399 -6.910 0.513) 7.069 4.132 ( 1.278 -0.290 -0.141) 1.318 6.207 ( 1.032 -0.405 0.202) 1.127 7.325 ( 21.216 11.443 3.073) 24.300 8.620 ( 3.160 -3.994 -8.797) 10.165======================= Grid point 290 (64/192) =======================q-point: ( 0.20 0.20 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.578 ( 9.834 14.998 0.239) 17.937 2.416 ( 10.997 18.473 0.382) 21.502 2.878 ( 4.236 7.672 -0.610) 8.785 3.206 ( 3.796 7.012 -0.492) 7.989 3.517 ( -2.413 -4.270 0.451) 4.925 4.114 ( -0.469 -0.213 0.020) 0.515 6.183 ( -0.634 -2.149 0.331) 2.265 7.103 ( -6.009 -8.027 1.522) 10.142 8.520 ( -0.358 -9.046 -3.965) 9.883======================= Grid point 291 (65/192) =======================q-point: ( 0.27 0.20 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.900 ( 10.783 12.339 0.551) 16.396 2.741 ( 3.849 18.834 0.206) 19.225 2.998 ( 4.969 1.077 -0.848) 5.155 3.251 ( -8.969 8.484 0.003) 12.346 3.494 ( 7.726 -7.047 0.204) 10.459 4.109 ( 0.193 -0.603 -0.012) 0.633 6.131 ( -1.661 -4.083 0.414) 4.428 6.959 ( -9.090 5.594 0.949) 10.715 8.433 ( 5.284 -16.615 -0.928) 17.460======================= Grid point 292 (66/192) =======================q-point: ( 0.33 0.20 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.176 ( 7.705 8.375 0.767) 11.406 2.910 ( -1.374 11.068 -0.352) 11.158 3.093 ( 3.738 1.252 -0.883) 4.040 3.135 ( -10.211 6.412 0.450) 12.065 3.582 ( 4.800 -0.250 0.277) 4.814 4.105 ( 1.110 -2.444 -0.169) 2.690 6.057 ( -1.329 -4.293 0.401) 4.512 6.892 ( -9.610 12.976 0.784) 16.166 8.369 ( 9.285 -21.263 0.243) 23.203======================= Grid point 293 (67/192) =======================q-point: ( 0.40 0.20 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.288 ( -2.196 2.271 0.411) 3.186 2.957 ( -1.995 4.125 -0.610) 4.622 3.044 ( -3.141 4.775 0.347) 5.726 3.154 ( -4.023 7.638 -0.528) 8.649 3.624 ( -0.766 0.800 0.306) 1.149 4.104 ( 2.461 -3.608 -0.087) 4.368 6.018 ( 1.222 -2.733 0.207) 3.001 6.876 ( -8.935 15.658 0.787) 18.045 8.330 ( 11.254 -21.934 -0.165) 24.653======================= Grid point 295 (68/192) =======================q-point: (-0.53 0.20 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.154 ( -11.996 -1.773 -0.153) 12.127 2.908 ( -9.327 6.507 -0.404) 11.380 3.107 ( -5.083 -0.219 -0.346) 5.099 3.128 ( 2.134 9.599 0.272) 9.837 3.576 ( -2.329 -4.031 -0.007) 4.656 4.114 ( 1.896 -2.446 0.217) 3.102 6.047 ( 3.904 -0.678 0.000) 3.963 6.896 ( -6.434 15.276 0.972) 16.604 8.326 ( 11.539 -17.866 -1.545) 21.324======================= Grid point 296 (69/192) =======================q-point: (-0.47 0.20 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.882 ( -16.306 -1.439 -0.204) 16.370 2.736 ( -18.264 6.405 0.035) 19.354 3.004 ( -3.765 -4.126 -0.590) 5.616 3.251 ( -2.554 11.892 0.033) 12.164 3.491 ( 2.298 -9.962 0.052) 10.224 4.116 ( 0.440 -1.134 0.270) 1.246 6.122 ( 4.219 0.256 0.044) 4.227 6.967 ( -0.031 10.397 1.343) 10.484 8.382 ( 10.314 -8.550 -3.087) 13.748======================= Grid point 307 (70/192) =======================q-point: ( 0.27 0.27 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.142 ( 7.182 11.152 0.408) 13.270 3.001 ( 0.846 -0.097 -0.882) 1.226 3.044 ( 3.177 7.983 -0.186) 8.594 3.309 ( 0.370 -0.015 0.633) 0.733 3.490 ( 3.791 6.313 -0.202) 7.367 4.086 ( -1.368 -1.797 0.012) 2.258 6.043 ( -2.136 -4.278 0.200) 4.786 7.084 ( 3.176 6.338 1.174) 7.186 8.123 ( -5.912 -13.355 -0.642) 14.619======================= Grid point 308 (71/192) =======================q-point: ( 0.33 0.27 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.325 ( 2.658 5.917 0.778) 6.533 2.995 ( -0.356 0.519 -0.855) 1.062 3.045 ( -1.380 -3.121 -0.289) 3.424 3.389 ( -3.376 13.505 0.173) 13.922 3.615 ( 3.883 1.849 0.170) 4.304 4.039 ( -0.025 -3.734 -0.234) 3.742 5.979 ( -0.440 -3.139 0.272) 3.181 7.184 ( -5.443 15.955 0.973) 16.886 7.936 ( 5.544 -21.111 0.504) 21.832======================= Grid point 309 (72/192) =======================q-point: (-0.60 0.27 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.320 ( -6.923 0.950 0.596) 7.013 2.998 ( -0.386 0.452 -0.735) 0.946 3.045 ( 3.797 -0.411 -0.297) 3.830 3.389 ( -10.119 9.722 0.178) 14.033 3.613 ( -3.687 -2.351 0.072) 4.374 4.041 ( 3.465 -1.983 -0.141) 3.995 5.977 ( 2.745 -1.075 0.207) 2.956 7.188 ( -10.861 12.672 1.126) 16.727 7.927 ( 14.581 -14.937 0.123) 20.875======================= Grid point 323 (73/192) =======================q-point: ( 0.33 0.33 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 308Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.390 ( -0.000 -0.000 0.912) 0.912 3.001 ( -0.360 -0.721 -0.614) 1.013 3.001 ( 0.360 0.721 -0.614) 1.013 3.591 ( -2.448 -4.896 0.140) 5.476 3.591 ( 2.448 4.896 0.140) 5.476 3.989 ( -0.000 -0.000 -0.337) 0.337 5.945 ( -0.000 -0.000 0.279) 0.279 7.534 ( -8.334 -16.669 0.902) 18.658 7.534 ( 8.334 16.669 0.902) 18.658======================= Grid point 482 (74/192) =======================q-point: ( 0.00 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.231 ( 0.000 0.000 4.783) 4.783 0.231 ( 0.000 -0.000 4.783) 4.783 0.468 ( 0.000 -0.000 9.713) 9.713 2.740 ( -0.000 0.000 -0.531) 0.531 2.740 ( 0.000 -0.000 -0.531) 0.531 4.275 ( 0.000 -0.000 -0.932) 0.932 6.237 ( -0.000 0.000 0.121) 0.121 6.237 ( 0.000 -0.000 0.121) 0.121 10.065 ( 0.000 0.000 0.044) 0.044======================= Grid point 483 (75/192) =======================q-point: ( 0.07 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.473 ( 2.176 1.256 9.034) 9.377 0.516 ( 17.548 10.131 2.177) 20.380 0.807 ( 30.517 17.619 1.545) 35.271 2.750 ( 0.844 0.487 -0.570) 1.128 2.861 ( 9.244 5.337 -0.231) 10.677 4.261 ( -1.203 -0.695 -0.968) 1.693 6.217 ( -0.592 -0.342 0.137) 0.698 6.873 ( 39.042 22.541 -19.158) 48.983 9.798 ( -20.139 -11.627 2.502) 23.388======================= Grid point 484 (76/192) =======================q-point: ( 0.13 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.598 ( 8.944 5.164 6.206) 12.049 0.937 ( 18.029 10.409 1.238) 20.855 1.506 ( 28.862 16.663 0.632) 33.333 2.775 ( 1.210 0.698 -0.593) 1.518 3.134 ( 13.415 7.745 0.280) 15.493 4.222 ( -2.017 -1.165 -0.991) 2.531 6.213 ( 0.314 0.181 0.145) 0.391 7.573 ( 17.222 9.943 -18.116) 26.901 9.279 ( -21.011 -12.130 -0.121) 24.261======================= Grid point 485 (77/192) =======================q-point: ( 0.20 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.874 ( 14.266 8.237 2.999) 16.744 1.343 ( 16.729 9.658 0.846) 19.335 2.131 ( 24.492 14.141 0.109) 28.281 2.801 ( 0.860 0.497 -0.452) 1.091 3.449 ( 12.966 7.486 0.289) 14.975 4.173 ( -2.058 -1.188 -0.847) 2.523 6.231 ( 1.167 0.674 0.084) 1.350 7.599 ( -14.028 -8.099 -2.927) 16.460 8.976 ( -3.773 -2.178 -8.586) 9.628======================= Grid point 486 (78/192) =======================q-point: ( 0.27 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.240 ( 16.739 9.664 0.924) 19.351 1.709 ( 14.634 8.449 0.544) 16.906 2.633 ( 18.371 10.607 -0.273) 21.215 2.810 ( -0.115 -0.066 -0.129) 0.185 3.708 ( 8.696 5.020 0.099) 10.041 4.135 ( -1.051 -0.607 -0.419) 1.284 6.263 ( 1.451 0.838 -0.039) 1.675 7.108 ( -23.988 -13.849 1.768) 27.755 9.006 ( 3.770 2.177 -8.416) 9.475======================= Grid point 487 (79/192) =======================q-point: ( 0.33 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.637 ( 16.981 9.804 -0.157) 19.608 2.020 ( 11.972 6.912 0.238) 13.827 2.792 ( -1.528 -0.882 0.225) 1.778 2.978 ( 11.165 6.446 -0.531) 12.903 3.832 ( 1.567 0.905 0.004) 1.810 4.131 ( 0.930 0.537 0.158) 1.085 6.294 ( 1.057 0.610 -0.143) 1.229 6.600 ( -18.329 -10.582 1.513) 21.218 9.091 ( 3.029 1.749 -5.437) 6.465======================= Grid point 488 (80/192) =======================q-point: ( 0.40 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.005 ( 13.926 8.040 -0.572) 16.090 2.264 ( 8.849 5.109 -0.053) 10.218 2.739 ( -2.955 -1.706 0.475) 3.445 3.161 ( 4.984 2.878 -0.477) 5.775 3.782 ( -5.173 -2.986 0.150) 5.975 4.178 ( 2.777 1.603 0.392) 3.231 6.279 ( -9.445 -5.453 0.796) 10.935 6.309 ( 0.253 0.146 -0.174) 0.340 9.135 ( 0.655 0.378 -3.297) 3.383======================= Grid point 489 (81/192) =======================q-point: ( 0.47 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.236 ( 4.622 2.668 -0.665) 5.378 2.419 ( 3.741 2.160 -0.359) 4.334 2.668 ( -2.279 -1.316 0.704) 2.724 3.238 ( 2.267 1.309 -0.167) 2.623 3.651 ( -4.449 -2.568 0.213) 5.141 4.238 ( 1.923 1.110 0.333) 2.246 6.137 ( -3.327 -1.921 0.378) 3.861 6.305 ( -0.553 -0.319 -0.159) 0.658 9.120 ( -1.950 -1.126 -2.237) 3.173======================= Grid point 490 (82/192) =======================q-point: (-0.47 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.188 ( -8.297 -4.790 -0.658) 9.603 2.393 ( -5.409 -3.123 -0.319) 6.254 2.681 ( 2.922 1.687 0.664) 3.439 3.262 ( -0.936 -0.541 -0.203) 1.100 3.641 ( 4.046 2.336 0.233) 4.678 4.254 ( -0.609 -0.352 0.330) 0.777 6.112 ( 1.353 0.781 0.373) 1.606 6.286 ( -1.009 -0.583 -0.161) 1.176 9.048 ( -4.125 -2.382 -2.249) 5.267======================= Grid point 491 (83/192) =======================q-point: (-0.40 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.905 ( -14.786 -8.537 -0.580) 17.083 2.218 ( -9.113 -5.262 -0.058) 10.523 2.756 ( 3.024 1.746 0.482) 3.525 3.185 ( -5.621 -3.245 -0.582) 6.516 3.781 ( 6.030 3.481 0.203) 6.966 4.215 ( -2.454 -1.417 0.380) 2.859 6.228 ( 9.592 5.538 0.819) 11.106 6.263 ( -0.927 -0.535 -0.178) 1.085 8.933 ( -5.697 -3.289 -3.368) 7.390======================= Grid point 492 (84/192) =======================q-point: (-0.33 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.540 ( -15.999 -9.237 -0.177) 18.475 1.977 ( -11.543 -6.664 0.222) 13.330 2.813 ( 1.739 1.004 0.245) 2.023 2.989 ( -11.549 -6.668 -0.653) 13.352 3.853 ( -0.699 -0.403 -0.011) 0.807 4.161 ( -1.712 -0.989 0.166) 1.984 6.247 ( -0.372 -0.215 -0.147) 0.454 6.599 ( 22.676 13.092 1.716) 26.240 8.782 ( -7.335 -4.235 -5.735) 10.228======================= Grid point 493 (85/192) =======================q-point: (-0.27 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.176 ( -15.080 -8.707 0.908) 17.437 1.681 ( -13.902 -8.027 0.531) 16.062 2.639 ( -18.576 -10.725 -0.293) 21.451 2.835 ( 0.162 0.094 -0.114) 0.219 3.744 ( -8.255 -4.766 -0.045) 9.532 4.147 ( 0.461 0.266 -0.394) 0.663 6.246 ( 0.271 0.156 -0.040) 0.315 7.272 ( 34.253 19.776 2.865) 39.656 8.579 ( -10.491 -6.057 -9.731) 15.538======================= Grid point 494 (86/192) =======================q-point: (-0.20 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.847 ( -12.932 -7.466 2.929) 15.217 1.331 ( -16.130 -9.313 0.841) 18.644 2.133 ( -24.560 -14.180 0.245) 28.360 2.822 ( -1.136 -0.656 -0.440) 1.383 3.492 ( -12.808 -7.395 0.003) 14.789 4.176 ( 1.836 1.060 -0.843) 2.281 6.256 ( 0.480 0.277 0.083) 0.560 8.131 ( 34.702 20.035 -1.774) 40.109 8.275 ( -12.817 -7.400 -10.158) 17.951======================= Grid point 495 (87/192) =======================q-point: (-0.13 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.591 ( -8.489 -4.901 6.037) 11.513 0.935 ( -17.760 -10.254 1.238) 20.545 1.509 ( -28.798 -16.627 0.833) 33.264 2.789 ( -1.604 -0.926 -0.583) 1.942 3.173 ( -14.024 -8.097 -0.237) 16.195 4.222 ( 1.971 1.138 -0.996) 2.484 6.263 ( 0.060 0.035 0.141) 0.157 7.726 ( -29.796 -17.203 -25.291) 42.701 9.038 ( 36.263 20.937 6.481) 42.372======================= Grid point 496 (88/192) =======================q-point: (-0.07 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.470 ( -2.139 -1.235 8.976) 9.310 0.517 ( -17.515 -10.112 2.171) 20.341 0.810 ( -30.582 -17.657 1.635) 35.351 2.755 ( -1.124 -0.649 -0.563) 1.415 2.875 ( -10.589 -6.114 -0.711) 12.248 4.261 ( 1.203 0.694 -0.970) 1.694 6.257 ( -0.629 -0.363 0.134) 0.739 6.865 ( -41.528 -23.976 -20.570) 52.178 9.764 ( 24.246 13.998 3.627) 28.231======================= Grid point 498 (89/192) =======================q-point: ( 0.07 0.07 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.542 ( 3.919 6.468 7.143) 10.403 0.843 ( 11.274 19.451 1.405) 22.526 1.314 ( 16.550 28.906 0.909) 33.321 2.790 ( 1.203 2.868 -0.788) 3.209 3.053 ( 5.597 12.795 0.078) 13.966 4.234 ( -1.076 -1.852 -0.998) 2.363 6.236 ( -1.923 1.014 0.182) 2.182 7.489 ( 14.181 32.027 -23.665) 42.272 9.335 ( -10.705 -32.252 3.794) 34.194======================= Grid point 499 (90/192) =======================q-point: ( 0.13 0.07 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.748 ( 9.951 9.717 4.162) 14.517 1.246 ( 12.125 18.830 1.009) 22.419 1.897 ( 20.475 20.791 0.296) 29.182 2.839 ( -0.456 5.078 -0.781) 5.158 3.311 ( 10.440 9.064 0.441) 13.832 4.190 ( -1.644 -1.896 -0.934) 2.677 6.225 ( -0.135 0.508 0.263) 0.588 7.791 ( -7.378 9.230 -9.467) 15.141 8.897 ( -1.743 -23.532 -4.630) 24.046======================= Grid point 500 (91/192) =======================q-point: ( 0.20 0.07 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.067 ( 14.208 10.729 1.757) 17.890 1.632 ( 10.482 18.040 0.725) 20.877 2.421 ( 18.936 13.964 -0.141) 23.528 2.871 ( -2.453 6.155 -0.488) 6.643 3.570 ( 10.926 3.846 0.282) 11.587 4.146 ( -1.324 -1.388 -0.642) 2.023 6.239 ( 1.290 -0.144 0.239) 1.320 7.452 ( -26.200 -6.863 1.173) 27.109 8.841 ( 10.364 -10.133 -9.666) 17.422======================= Grid point 501 (92/192) =======================q-point: ( 0.27 0.07 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.444 ( 16.253 10.527 0.346) 19.367 1.969 ( 8.050 16.667 0.425) 18.514 2.822 ( 13.293 7.521 -0.455) 15.280 2.877 ( -3.452 6.603 -0.096) 7.451 3.745 ( 7.306 -1.567 0.069) 7.473 4.123 ( 0.005 -0.453 -0.115) 0.467 6.259 ( 1.565 -1.365 0.166) 2.083 6.919 ( -25.213 -4.823 1.739) 25.729 8.940 ( 10.197 -8.148 -6.761) 14.699======================= Grid point 502 (93/192) =======================q-point: ( 0.33 0.07 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.827 ( 15.665 9.121 -0.265) 18.129 2.245 ( 5.280 14.847 0.109) 15.758 2.838 ( -5.961 5.003 0.191) 7.784 3.077 ( 7.958 3.330 -0.529) 8.642 3.781 ( 0.875 -5.334 0.045) 5.406 4.141 ( 2.141 0.281 0.310) 2.181 6.247 ( -0.327 -4.533 0.261) 4.553 6.539 ( -16.359 3.567 0.849) 16.765 9.013 ( 7.949 -9.092 -4.028) 12.731======================= Grid point 503 (94/192) =======================q-point: ( 0.40 0.07 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.140 ( 10.391 5.496 -0.395) 11.762 2.449 ( 1.837 12.695 -0.146) 12.828 2.768 ( -6.959 4.117 0.346) 8.094 3.188 ( 3.789 -0.227 -0.348) 3.812 3.694 ( -3.655 -4.696 0.196) 5.954 4.194 ( 3.286 -0.232 0.317) 3.310 6.160 ( -2.789 -4.348 0.383) 5.180 6.408 ( -7.202 7.325 0.166) 10.274 9.031 ( 5.287 -10.419 -2.394) 11.927======================= Grid point 504 (95/192) =======================q-point: ( 0.47 0.07 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.245 ( -1.889 -1.395 -0.408) 2.384 2.533 ( -6.382 8.814 -0.265) 10.885 2.715 ( -2.549 5.447 0.434) 6.029 3.232 ( 2.668 -1.893 -0.209) 3.279 3.618 ( -0.507 -0.437 0.254) 0.716 4.232 ( 1.861 -1.649 0.243) 2.498 6.100 ( -0.349 -1.587 0.309) 1.654 6.378 ( -5.218 7.384 0.061) 9.041 8.990 ( 2.726 -11.437 -1.855) 11.902======================= Grid point 506 (96/192) =======================q-point: (-0.47 0.07 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.065 ( -12.316 -6.685 -0.418) 14.020 2.418 ( -13.046 5.148 -0.128) 14.026 2.777 ( 0.329 7.525 0.370) 7.541 3.219 ( -1.778 -3.402 -0.415) 3.861 3.682 ( 6.345 0.812 0.221) 6.401 4.221 ( -0.508 -2.698 0.311) 2.763 6.123 ( 3.825 0.113 0.395) 3.847 6.379 ( -4.012 10.118 0.165) 10.886 8.901 ( 0.632 -11.805 -2.428) 12.069======================= Grid point 507 (97/192) =======================q-point: (-0.40 0.07 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.735 ( -16.063 -7.795 -0.294) 17.857 2.208 ( -15.889 3.729 0.118) 16.321 2.850 ( -0.843 7.210 0.218) 7.263 3.095 ( -7.482 -5.461 -0.643) 9.285 3.786 ( 5.277 -3.432 0.068) 6.295 4.174 ( -1.457 -2.301 0.301) 2.740 6.200 ( 3.933 -1.450 0.265) 4.200 6.517 ( 6.247 18.429 0.949) 19.482 8.777 ( -1.250 -11.556 -4.183) 12.354======================= Grid point 508 (98/192) =======================q-point: (-0.33 0.07 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.373 ( -16.461 -6.935 0.333) 17.866 1.940 ( -18.309 2.334 0.419) 18.462 2.828 ( -13.089 -7.833 -0.504) 15.262 2.897 ( -3.918 5.828 -0.103) 7.023 3.766 ( -1.332 -7.574 0.003) 7.690 4.141 ( -0.165 -0.881 -0.099) 0.902 6.226 ( 1.310 -1.094 0.165) 1.715 6.989 ( 22.650 23.246 2.296) 32.537 8.620 ( -4.062 -10.980 -7.429) 13.866======================= Grid point 509 (99/192) =======================q-point: (-0.27 0.07 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.031 ( -15.432 -5.260 1.743) 16.397 1.616 ( -20.520 0.711 0.712) 20.545 2.424 ( -21.655 -9.548 -0.104) 23.667 2.889 ( -4.027 4.504 -0.461) 6.059 3.598 ( -8.056 -8.500 0.123) 11.712 4.151 ( 1.587 0.150 -0.631) 1.715 6.237 ( 1.052 -0.771 0.238) 1.326 7.725 ( 33.892 21.626 4.572) 40.463 8.400 ( -9.717 -9.367 -13.280) 18.934======================= Grid point 510 (100/192) =======================q-point: (-0.20 0.07 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.739 ( -12.909 -2.833 4.106) 13.840 1.242 ( -22.160 -0.674 0.998) 22.193 1.898 ( -28.231 -7.417 0.396) 29.192 2.848 ( -4.213 2.005 -0.743) 4.724 3.335 ( -12.677 -6.530 0.216) 14.262 4.191 ( 2.393 0.382 -0.934) 2.598 6.245 ( 0.786 -1.174 0.260) 1.437 8.034 ( -17.102 -12.485 -16.159) 26.635 8.581 ( 35.055 20.001 1.799) 40.400======================= Grid point 515 (101/192) =======================q-point: ( 0.13 0.13 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.983 ( 8.791 13.411 2.211) 16.187 1.644 ( 11.834 19.751 0.840) 23.040 2.312 ( 11.375 19.843 -0.091) 22.872 2.951 ( 2.548 5.356 -0.864) 5.994 3.480 ( 3.305 7.413 0.478) 8.131 4.152 ( -1.156 -1.739 -0.718) 2.208 6.226 ( -0.278 -0.364 0.461) 0.650 7.819 ( -22.187 -10.747 3.031) 24.839 8.482 ( 14.222 -12.050 -12.503) 22.446======================= Grid point 516 (102/192) =======================q-point: ( 0.20 0.13 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.305 ( 12.524 12.901 0.831) 17.999 2.029 ( 8.592 20.454 0.652) 22.195 2.677 ( 12.038 11.120 -0.465) 16.395 3.027 ( -2.235 8.640 -0.643) 8.947 3.593 ( 5.982 -1.443 0.368) 6.165 4.122 ( -0.595 -0.843 -0.308) 1.077 6.225 ( 0.709 -1.161 0.483) 1.443 7.308 ( -23.278 -7.711 2.695) 24.669 8.614 ( 13.135 -11.260 -8.524) 19.286======================= Grid point 517 (103/192) =======================q-point: ( 0.27 0.13 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.666 ( 14.160 11.560 0.134) 18.280 2.348 ( 4.430 20.012 0.353) 20.499 2.934 ( 7.492 3.841 -0.691) 8.448 3.052 ( -4.587 9.897 -0.168) 10.909 3.653 ( 5.672 -6.964 0.124) 8.983 4.117 ( 0.631 -0.218 0.131) 0.680 6.213 ( -0.124 -3.054 0.388) 3.081 6.899 ( -19.517 2.219 1.540) 19.703 8.705 ( 12.054 -14.345 -4.844) 19.353======================= Grid point 518 (104/192) =======================q-point: ( 0.33 0.13 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.009 ( 12.377 8.979 -0.017) 15.291 2.586 ( 0.956 17.963 0.027) 17.988 2.965 ( -7.371 6.714 -0.235) 9.973 3.116 ( 3.399 0.772 -0.274) 3.497 3.656 ( 2.334 -5.954 0.086) 6.396 4.137 ( 2.119 -0.824 0.258) 2.289 6.154 ( -1.811 -4.493 0.329) 4.855 6.680 ( -12.969 9.619 0.859) 16.169 8.745 ( 10.549 -16.841 -2.483) 20.026======================= Grid point 519 (105/192) =======================q-point: ( 0.40 0.13 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.234 ( 4.276 3.862 0.059) 5.762 2.745 ( -2.056 15.533 -0.024) 15.668 2.877 ( -9.396 6.257 -0.089) 11.289 3.154 ( 2.935 -2.813 -0.447) 4.090 3.629 ( -0.741 -1.315 0.320) 1.542 4.167 ( 2.863 -2.412 0.111) 3.745 6.086 ( -0.813 -3.365 0.291) 3.474 6.606 ( -9.017 12.250 0.600) 15.222 8.735 ( 8.595 -18.273 -1.311) 20.236======================= Grid point 520 (106/192) =======================q-point: (-0.53 0.13 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.200 ( -8.352 -2.624 0.032) 8.755 2.739 ( -13.546 10.062 -0.044) 16.874 2.874 ( -0.423 10.476 0.001) 10.484 3.175 ( 2.435 -3.382 -0.489) 4.196 3.619 ( 0.797 -0.293 0.311) 0.905 4.179 ( 1.730 -3.286 0.111) 3.715 6.071 ( 1.953 -1.332 0.298) 2.383 6.599 ( -6.896 14.197 0.610) 15.795 8.682 ( 6.583 -18.298 -1.326) 19.492======================= Grid point 521 (107/192) =======================q-point: (-0.47 0.13 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.944 ( -15.099 -4.916 -0.053) 15.880 2.569 ( -16.798 8.915 0.061) 19.017 2.963 ( -1.679 9.561 -0.136) 9.709 3.141 ( -2.790 -3.224 -0.393) 4.282 3.645 ( 4.529 -4.852 0.081) 6.637 4.162 ( -0.019 -2.745 0.250) 2.756 6.122 ( 4.103 -0.033 0.339) 4.117 6.673 ( -1.952 17.726 0.928) 17.858 8.602 ( 4.621 -16.544 -2.569) 17.368======================= Grid point 522 (108/192) =======================q-point: (-0.40 0.13 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.611 ( -17.114 -4.067 0.116) 17.591 2.331 ( -19.829 7.124 0.371) 21.073 2.939 ( -7.124 -4.425 -0.710) 8.416 3.063 ( -6.098 8.101 -0.198) 10.142 3.654 ( 3.887 -8.616 0.110) 9.453 4.134 ( -0.370 -1.508 0.131) 1.558 6.185 ( 2.688 -0.189 0.390) 2.723 6.928 ( 10.097 19.660 1.846) 22.179 8.514 ( 2.079 -12.363 -5.183) 13.565======================= Grid point 523 (109/192) =======================q-point: (-0.33 0.13 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.280 ( -17.114 -1.897 0.831) 17.239 2.020 ( -21.995 3.724 0.650) 22.317 2.679 ( -15.705 -5.079 -0.485) 16.513 3.035 ( -6.260 5.495 -0.626) 8.353 3.601 ( -1.244 -6.645 0.323) 6.768 4.127 ( 0.843 -0.467 -0.302) 1.010 6.214 ( 1.079 -0.081 0.483) 1.185 7.393 ( 23.187 11.293 3.783) 26.067 8.434 ( -1.777 -2.868 -9.665) 10.237======================= Grid point 531 (110/192) =======================q-point: ( 0.20 0.20 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.583 ( 10.057 14.530 0.310) 17.674 2.426 ( 11.000 18.261 0.559) 21.325 2.864 ( 4.066 7.460 -0.801) 8.534 3.194 ( 3.773 7.162 -0.706) 8.126 3.527 ( -2.377 -4.264 0.497) 4.907 4.115 ( -0.437 0.091 0.038) 0.448 6.191 ( -0.518 -2.383 0.449) 2.479 7.143 ( -7.064 -8.207 2.516) 11.117 8.421 ( 2.996 -7.418 -5.877) 9.927======================= Grid point 532 (111/192) =======================q-point: ( 0.27 0.20 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.908 ( 11.053 12.310 0.220) 16.545 2.745 ( 3.466 18.511 0.189) 18.834 2.980 ( 4.996 0.930 -0.914) 5.163 3.250 ( -8.256 8.917 -0.066) 12.152 3.498 ( 7.372 -7.239 0.153) 10.334 4.110 ( 0.098 -0.585 0.182) 0.620 6.138 ( -1.568 -4.285 0.314) 4.573 6.985 ( -9.726 5.818 1.675) 11.456 8.395 ( 7.353 -15.622 -2.857) 17.500======================= Grid point 533 (112/192) =======================q-point: ( 0.33 0.20 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.188 ( 7.733 8.572 0.418) 11.552 2.901 ( -1.407 10.067 -0.506) 10.178 3.076 ( 3.594 1.917 -0.738) 4.140 3.143 ( -10.208 6.404 0.361) 12.056 3.587 ( 5.134 -0.247 0.185) 5.143 4.103 ( 1.000 -2.594 0.036) 2.780 6.064 ( -1.316 -4.408 0.282) 4.609 6.912 ( -9.957 13.253 1.245) 16.624 8.362 ( 9.760 -20.454 -0.915) 22.681======================= Grid point 534 (113/192) =======================q-point: ( 0.40 0.20 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.298 ( -2.743 2.522 0.559) 3.768 2.943 ( -1.753 3.807 -0.678) 4.246 3.050 ( -2.093 3.143 0.199) 3.781 3.142 ( -4.928 9.293 -0.623) 10.537 3.631 ( -0.858 0.691 0.418) 1.178 4.102 ( 2.684 -3.715 -0.120) 4.584 6.023 ( 1.096 -2.763 0.297) 2.987 6.895 ( -9.123 16.086 1.125) 18.527 8.326 ( 10.334 -21.377 -0.245) 23.745======================= Grid point 536 (114/192) =======================q-point: (-0.53 0.20 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.156 ( -12.549 -1.389 0.383) 12.631 2.899 ( -8.613 6.020 -0.473) 10.518 3.096 ( -4.894 -0.503 -0.761) 4.979 3.135 ( 1.621 10.254 0.418) 10.389 3.577 ( -2.560 -4.244 0.143) 4.959 4.117 ( 2.211 -2.535 0.036) 3.364 6.050 ( 3.801 -0.619 0.288) 3.862 6.919 ( -6.456 15.937 1.291) 17.244 8.301 ( 9.627 -17.565 -0.959) 20.053======================= Grid point 537 (115/192) =======================q-point: (-0.47 0.20 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.882 ( -16.503 -0.946 0.206) 16.532 2.739 ( -17.794 6.664 0.207) 19.002 2.989 ( -3.817 -4.361 -0.924) 5.868 3.251 ( -3.219 11.478 -0.044) 11.921 3.492 ( 2.716 -9.653 0.125) 10.028 4.120 ( 0.478 -1.313 0.179) 1.409 6.126 ( 4.283 0.425 0.317) 4.316 6.999 ( 0.299 10.862 1.799) 11.014 8.320 ( 7.720 -7.959 -2.984) 11.483======================= Grid point 548 (116/192) =======================q-point: ( 0.27 0.27 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.151 ( 7.629 11.357 0.537) 13.692 2.981 ( 0.691 -0.040 -1.087) 1.289 3.039 ( 2.843 7.413 -0.320) 7.946 3.324 ( 0.471 0.119 0.814) 0.948 3.485 ( 4.033 6.474 -0.290) 7.633 4.086 ( -1.594 -1.953 0.015) 2.521 6.048 ( -2.020 -4.310 0.281) 4.768 7.113 ( 2.924 6.367 1.737) 7.218 8.107 ( -4.440 -12.212 -0.975) 13.030======================= Grid point 549 (117/192) =======================q-point: ( 0.33 0.27 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.342 ( 2.703 6.247 0.954) 6.873 2.976 ( -0.202 0.523 -1.000) 1.146 3.036 ( -1.368 -3.342 -0.637) 3.667 3.394 ( -3.892 13.448 0.311) 14.004 3.618 ( 4.303 1.786 0.200) 4.663 4.034 ( -0.116 -3.945 -0.264) 3.956 5.985 ( -0.431 -3.110 0.339) 3.158 7.209 ( -5.659 16.056 1.493) 17.089 7.946 ( 5.783 -20.357 0.428) 21.167======================= Grid point 550 (118/192) =======================q-point: (-0.60 0.27 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.336 ( -7.444 1.211 0.937) 7.600 2.980 ( -0.434 0.264 -0.975) 1.100 3.036 ( 4.091 -0.567 -0.643) 4.180 3.394 ( -9.827 10.172 0.329) 14.147 3.615 ( -3.939 -2.709 0.175) 4.784 4.037 ( 3.784 -2.069 -0.260) 4.320 5.983 ( 2.639 -1.024 0.341) 2.852 7.214 ( -10.717 12.902 1.508) 16.840 7.933 ( 13.401 -14.596 0.414) 19.819======================= Grid point 564 (119/192) =======================q-point: ( 0.33 0.33 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 309Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.412 ( -0.000 -0.000 1.287) 1.287 2.986 ( -0.474 -0.949 -0.936) 1.415 2.986 ( 0.474 0.949 -0.936) 1.415 3.595 ( -2.418 -4.836 0.258) 5.413 3.595 ( 2.418 4.836 0.258) 5.413 3.981 ( -0.000 0.000 -0.483) 0.483 5.952 ( 0.000 -0.000 0.394) 0.394 7.556 ( -8.135 -16.270 1.269) 18.234 7.556 ( 8.135 16.270 1.269) 18.234======================= Grid point 723 (120/192) =======================q-point: ( 0.00 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 184Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.303 ( -0.000 0.000 2.615) 2.615 0.303 ( 0.000 -0.000 2.615) 2.615 0.614 ( 0.000 -0.000 5.319) 5.319 2.731 ( 0.000 0.000 -0.380) 0.380 2.731 ( 0.000 -0.000 -0.380) 0.380 4.259 ( 0.000 -0.000 -0.673) 0.673 6.239 ( 0.000 0.000 0.085) 0.085 6.239 ( 0.000 -0.000 0.085) 0.085 10.066 ( 0.000 0.000 0.031) 0.031======================= Grid point 724 (121/192) =======================q-point: ( 0.07 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.553 ( 16.435 9.489 1.476) 19.035 0.612 ( 1.192 0.688 5.271) 5.448 0.832 ( 29.724 17.161 0.955) 34.335 2.741 ( 0.844 0.487 -0.329) 1.028 2.855 ( 9.683 5.591 -0.331) 11.186 4.244 ( -1.256 -0.725 -0.717) 1.618 6.225 ( -0.396 -0.229 0.668) 0.810 6.648 ( 29.234 16.878 -6.477) 34.373 9.821 ( -19.586 -11.308 0.405) 22.619======================= Grid point 725 (122/192) =======================q-point: ( 0.13 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.696 ( 6.659 3.845 3.765) 8.561 0.958 ( 17.607 10.165 0.841) 20.348 1.519 ( 28.428 16.413 0.630) 32.832 2.767 ( 1.299 0.750 -0.224) 1.516 3.138 ( 13.713 7.917 0.173) 15.836 4.205 ( -1.983 -1.145 -0.743) 2.408 6.223 ( 0.244 0.141 0.825) 0.872 7.325 ( 24.196 13.970 -8.120) 29.096 9.253 ( -26.454 -15.273 -2.221) 30.627======================= Grid point 726 (123/192) =======================q-point: ( 0.20 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.920 ( 12.205 7.047 1.607) 14.184 1.356 ( 16.406 9.472 0.417) 18.949 2.135 ( 24.145 13.940 0.255) 27.882 2.796 ( 1.084 0.626 0.000) 1.251 3.456 ( 12.930 7.465 0.397) 14.935 4.158 ( -1.802 -1.041 -0.577) 2.160 6.236 ( 0.851 0.491 0.415) 1.067 7.584 ( -5.639 -3.256 1.450) 6.671 8.782 ( -9.078 -5.241 -11.022) 15.210======================= Grid point 727 (124/192) =======================q-point: ( 0.27 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.246 ( 15.388 8.884 -0.294) 17.771 1.715 ( 14.303 8.258 -0.035) 16.516 2.630 ( 18.114 10.458 -0.062) 20.916 2.812 ( 0.155 0.089 0.272) 0.325 3.712 ( 8.572 4.949 0.340) 9.904 4.129 ( -0.539 -0.311 -0.109) 0.632 6.260 ( 1.104 0.637 -0.277) 1.304 7.159 ( -24.529 -14.162 3.432) 28.531 8.805 ( 6.302 3.638 -11.738) 13.811======================= Grid point 728 (125/192) =======================q-point: ( 0.33 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.620 ( 16.332 9.430 -1.516) 18.920 2.018 ( 11.685 6.746 -0.460) 13.500 2.799 ( -1.324 -0.764 0.477) 1.601 2.971 ( 11.124 6.422 -0.194) 12.846 3.834 ( 1.501 0.867 0.180) 1.743 4.139 ( 1.400 0.808 0.557) 1.710 6.284 ( 0.904 0.522 -0.782) 1.304 6.626 ( -19.465 -11.238 1.067) 22.502 8.953 ( 5.566 3.213 -8.284) 10.485======================= Grid point 729 (126/192) =======================q-point: ( 0.40 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.981 ( 13.907 8.029 -1.856) 16.165 2.256 ( 8.678 5.010 -0.703) 10.045 2.750 ( -2.817 -1.626 0.604) 3.308 3.157 ( 5.252 3.032 0.049) 6.065 3.783 ( -5.147 -2.972 0.028) 5.944 4.190 ( 2.736 1.580 0.820) 3.264 6.285 ( -9.923 -5.729 -0.158) 11.460 6.299 ( 0.354 0.204 -0.803) 0.901 9.049 ( 2.559 1.477 -5.267) 6.039======================= Grid point 730 (127/192) =======================q-point: ( 0.47 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.218 ( 5.156 2.977 -1.144) 6.062 2.409 ( 3.790 2.188 -0.608) 4.418 2.682 ( -2.220 -1.282 0.666) 2.649 3.239 ( 2.236 1.291 0.216) 2.590 3.653 ( -4.388 -2.534 -0.011) 5.067 4.246 ( 1.679 0.969 0.472) 1.996 6.140 ( -3.201 -1.848 -0.096) 3.697 6.300 ( -0.313 -0.181 -0.391) 0.533 9.071 ( -0.673 -0.389 -2.628) 2.741======================= Grid point 731 (128/192) =======================q-point: (-0.47 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.184 ( -7.752 -4.476 0.253) 8.955 2.391 ( -4.977 -2.873 0.139) 5.748 2.691 ( 2.683 1.549 0.294) 3.112 3.255 ( -1.332 -0.769 -0.470) 1.609 3.646 ( 4.127 2.383 0.282) 4.774 4.258 ( -0.753 -0.435 -0.004) 0.870 6.122 ( 1.802 1.041 0.627) 2.174 6.286 ( -0.793 -0.458 0.164) 0.930 9.020 ( -3.638 -2.100 -0.538) 4.235======================= Grid point 732 (129/192) =======================q-point: (-0.40 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.910 ( -14.527 -8.387 1.059) 16.807 2.224 ( -8.878 -5.126 0.613) 10.270 2.762 ( 2.881 1.663 0.103) 3.328 3.173 ( -5.733 -3.310 -0.663) 6.653 3.784 ( 5.753 3.321 0.043) 6.643 4.216 ( -2.511 -1.450 -0.253) 2.911 6.250 ( 10.067 5.812 1.313) 11.699 6.266 ( -0.832 -0.480 0.551) 1.107 8.905 ( -6.179 -3.567 0.614) 7.161======================= Grid point 733 (130/192) =======================q-point: (-0.33 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.551 ( -15.636 -9.028 1.291) 18.101 1.987 ( -11.382 -6.572 0.782) 13.166 2.814 ( 1.474 0.851 -0.126) 1.707 2.977 ( -11.379 -6.570 -0.536) 13.151 3.848 ( -0.953 -0.550 -0.422) 1.178 4.160 ( -1.930 -1.114 -0.312) 2.251 6.251 ( -0.418 -0.241 0.576) 0.751 6.627 ( 22.727 13.121 1.111) 26.266 8.731 ( -8.837 -5.102 0.680) 10.227======================= Grid point 734 (131/192) =======================q-point: (-0.27 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.201 ( -14.216 -8.208 1.559) 16.489 1.694 ( -13.783 -7.957 0.789) 15.934 2.633 ( -18.184 -10.499 -0.222) 20.998 2.829 ( -0.124 -0.072 -0.438) 0.461 3.736 ( -8.321 -4.804 -0.699) 9.634 4.138 ( 0.115 0.067 -0.464) 0.483 6.248 ( 0.115 0.066 0.223) 0.259 7.288 ( 32.635 18.842 -1.354) 37.708 8.488 ( -11.986 -6.920 0.690) 13.857======================= Grid point 735 (132/192) =======================q-point: (-0.20 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.901 ( -11.299 -6.524 2.409) 13.268 1.347 ( -15.978 -9.225 0.771) 18.466 2.138 ( -24.132 -13.933 0.186) 27.866 2.812 ( -1.279 -0.738 -0.629) 1.605 3.483 ( -12.902 -7.449 -0.848) 14.922 4.161 ( 1.635 0.944 -0.668) 2.002 6.254 ( 0.311 0.180 -0.299) 0.467 7.865 ( -2.351 -1.358 -14.146) 14.405 8.376 ( 19.865 11.469 9.492) 24.825======================= Grid point 736 (133/192) =======================q-point: (-0.13 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.691 ( -6.337 -3.659 3.963) 8.322 0.956 ( -17.417 -10.056 0.900) 20.131 1.523 ( -28.403 -16.398 0.547) 32.801 2.776 ( -1.579 -0.912 -0.610) 1.923 3.160 ( -14.225 -8.213 -0.937) 16.452 4.205 ( 1.950 1.126 -0.754) 2.374 6.258 ( 0.019 0.011 -0.623) 0.623 7.374 ( -30.021 -17.333 -11.794) 36.617 9.135 ( 34.209 19.750 4.058) 39.709======================= Grid point 737 (134/192) =======================q-point: (-0.07 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.553 ( -16.417 -9.478 1.443) 19.012 0.610 ( -1.171 -0.676 5.339) 5.508 0.835 ( -29.783 -17.195 0.872) 34.402 2.745 ( -1.045 -0.603 -0.480) 1.299 2.860 ( -10.388 -5.997 -0.683) 12.014 4.244 ( 1.259 0.727 -0.717) 1.621 6.253 ( -0.466 -0.269 -0.476) 0.718 6.632 ( -29.791 -17.200 -6.080) 34.933 9.806 ( 21.504 12.416 1.245) 24.862======================= Grid point 739 (135/192) =======================q-point: ( 0.07 0.07 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.656 ( 2.793 4.509 4.366) 6.870 0.867 ( 10.999 18.983 0.969) 21.961 1.330 ( 16.261 28.490 0.682) 32.811 2.777 ( 1.194 2.687 -0.530) 2.988 3.049 ( 6.459 12.818 -0.346) 14.358 4.216 ( -1.078 -1.866 -0.752) 2.282 6.239 ( -1.330 0.763 0.135) 1.539 7.175 ( 17.021 31.184 -9.998) 36.907 9.377 ( -14.239 -31.240 1.130) 34.351======================= Grid point 740 (136/192) =======================q-point: ( 0.13 0.07 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.815 ( 8.155 8.070 2.593) 11.762 1.263 ( 11.861 18.663 0.630) 22.122 1.904 ( 20.161 20.451 0.370) 28.720 2.827 ( -0.060 4.825 -0.397) 4.841 3.316 ( 10.639 9.084 0.208) 13.991 4.174 ( -1.517 -1.783 -0.685) 2.439 6.232 ( -0.092 0.419 0.452) 0.623 7.656 ( 4.738 16.905 -4.244) 18.062 8.802 ( -11.834 -27.867 -4.972) 30.681======================= Grid point 741 (137/192) =======================q-point: ( 0.20 0.07 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.091 ( 12.638 9.816 0.679) 16.017 1.642 ( 10.133 17.969 0.274) 20.632 2.420 ( 18.701 13.683 0.027) 23.172 2.866 ( -1.938 5.975 -0.081) 6.282 3.575 ( 10.801 3.801 0.314) 11.455 4.135 ( -0.962 -1.130 -0.378) 1.531 6.242 ( 0.914 -0.070 0.131) 0.926 7.505 ( -25.170 -4.945 4.372) 26.021 8.623 ( 11.025 -9.570 -12.381) 19.142======================= Grid point 742 (138/192) =======================q-point: ( 0.27 0.07 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.439 ( 15.203 10.240 -0.794) 18.348 1.972 ( 7.653 16.646 -0.131) 18.321 2.815 ( 13.259 7.354 -0.212) 15.164 2.878 ( -3.091 6.463 0.225) 7.167 3.747 ( 7.176 -1.654 0.195) 7.367 4.124 ( 0.540 -0.171 0.189) 0.597 6.257 ( 1.166 -1.112 -0.369) 1.652 6.959 ( -26.625 -5.435 2.327) 27.273 8.778 ( 12.608 -5.846 -9.401) 16.779======================= Grid point 743 (139/192) =======================q-point: ( 0.33 0.07 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.809 ( 15.179 9.335 -1.539) 17.886 2.242 ( 4.947 14.890 -0.456) 15.697 2.843 ( -5.588 4.705 0.328) 7.313 3.071 ( 8.049 3.483 -0.086) 8.771 3.782 ( 0.896 -5.419 0.011) 5.492 4.151 ( 2.400 0.298 0.701) 2.518 6.244 ( -0.319 -4.155 -0.515) 4.199 6.551 ( -17.512 3.208 0.329) 17.806 8.910 ( 9.757 -7.207 -6.275) 13.657======================= Grid point 744 (140/192) =======================q-point: ( 0.40 0.07 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.123 ( 10.423 6.076 -1.381) 12.143 2.442 ( 1.662 12.899 -0.539) 13.017 2.775 ( -6.643 3.724 0.404) 7.626 3.187 ( 3.960 -0.170 0.212) 3.970 3.695 ( -3.555 -4.693 -0.072) 5.888 4.203 ( 3.151 -0.466 0.624) 3.245 6.162 ( -2.674 -4.315 -0.272) 5.084 6.407 ( -7.586 7.765 -0.297) 10.860 8.971 ( 6.533 -8.982 -3.587) 11.672======================= Grid point 745 (141/192) =======================q-point: ( 0.47 0.07 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.238 ( -1.505 -0.702 -0.276) 1.684 2.529 ( -6.231 9.231 -0.175) 11.139 2.723 ( -2.420 4.928 0.317) 5.500 3.228 ( 2.413 -2.287 -0.174) 3.330 3.623 ( -0.384 -0.256 0.173) 0.493 4.236 ( 1.725 -1.877 0.170) 2.555 6.106 ( -0.059 -1.443 0.220) 1.461 6.379 ( -5.211 7.853 0.043) 9.425 8.958 ( 3.329 -10.528 -1.313) 11.120======================= Grid point 747 (142/192) =======================q-point: (-0.47 0.07 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.069 ( -12.143 -6.318 0.799) 13.712 2.420 ( -12.801 5.288 0.357) 13.855 2.782 ( 0.376 7.259 0.124) 7.270 3.208 ( -1.925 -3.535 -0.670) 4.080 3.687 ( 6.186 0.716 0.261) 6.233 4.222 ( -0.518 -2.778 -0.171) 2.831 6.135 ( 4.139 0.072 0.814) 4.219 6.386 ( -3.830 10.627 0.548) 11.310 8.878 ( 0.419 -11.595 0.197) 11.604======================= Grid point 748 (143/192) =======================q-point: (-0.40 0.07 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.744 ( -15.903 -7.626 1.147) 17.674 2.216 ( -15.664 3.795 0.620) 16.129 2.852 ( -0.930 6.881 -0.031) 6.943 3.082 ( -7.497 -5.388 -0.615) 9.253 3.785 ( 5.002 -3.519 -0.117) 6.117 4.174 ( -1.551 -2.339 -0.248) 2.817 6.211 ( 3.634 -1.425 0.838) 3.992 6.536 ( 6.892 18.613 0.978) 19.872 8.741 ( -2.391 -12.225 0.582) 12.470======================= Grid point 749 (144/192) =======================q-point: (-0.33 0.07 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.389 ( -15.908 -6.710 1.263) 17.312 1.952 ( -18.147 2.388 0.717) 18.318 2.819 ( -12.996 -7.891 -0.380) 15.209 2.892 ( -3.916 5.646 -0.363) 6.881 3.761 ( -1.536 -7.381 -0.410) 7.550 4.137 ( -0.501 -1.016 -0.325) 1.179 6.234 ( 1.024 -0.896 0.576) 1.477 7.016 ( 22.625 23.457 0.301) 32.592 8.543 ( -6.021 -12.888 -0.109) 14.225======================= Grid point 750 (145/192) =======================q-point: (-0.27 0.07 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.066 ( -14.154 -4.843 1.722) 15.059 1.631 ( -20.386 0.752 0.718) 20.413 2.423 ( -21.200 -9.434 -0.057) 23.204 2.878 ( -4.150 4.184 -0.596) 5.923 3.593 ( -8.244 -8.102 -0.511) 11.570 4.139 ( 1.258 0.045 -0.540) 1.370 6.241 ( 0.714 -0.532 0.177) 0.907 7.739 ( 28.899 24.529 -4.038) 38.119 8.267 ( -8.273 -14.487 0.915) 16.708======================= Grid point 751 (146/192) =======================q-point: (-0.20 0.07 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.808 ( -10.763 -2.335 2.867) 11.380 1.260 ( -21.942 -0.646 0.751) 21.964 1.906 ( -27.746 -7.370 0.333) 28.710 2.834 ( -4.178 1.803 -0.664) 4.599 3.331 ( -13.005 -5.923 -0.495) 14.299 4.174 ( 2.249 0.356 -0.711) 2.386 6.246 ( 0.501 -0.802 -0.112) 0.952 7.766 ( -25.408 -6.308 -10.672) 28.271 8.637 ( 39.070 12.002 3.593) 41.029======================= Grid point 756 (147/192) =======================q-point: ( 0.13 0.13 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.021 ( 7.753 12.140 1.505) 14.483 1.658 ( 11.672 19.673 0.573) 22.882 2.312 ( 11.149 19.445 0.015) 22.414 2.936 ( 2.675 5.345 -0.606) 6.008 3.485 ( 3.624 7.328 0.072) 8.175 4.139 ( -0.958 -1.468 -0.523) 1.829 6.234 ( -0.199 -0.263 0.298) 0.444 7.901 ( -21.899 -0.739 5.568) 22.608 8.246 ( 14.677 -18.290 -11.624) 26.174======================= Grid point 757 (148/192) =======================q-point: ( 0.20 0.13 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.316 ( 11.534 12.422 0.197) 16.952 2.039 ( 8.270 20.479 0.319) 22.088 2.670 ( 11.938 10.794 -0.261) 16.097 3.017 ( -1.708 8.438 -0.334) 8.616 3.599 ( 5.791 -1.389 0.203) 5.958 4.118 ( -0.219 -0.537 -0.130) 0.594 6.231 ( 0.416 -1.031 0.156) 1.123 7.373 ( -25.290 -8.154 3.920) 26.860 8.437 ( 15.629 -8.079 -9.248) 19.876======================= Grid point 758 (149/192) =======================q-point: ( 0.27 0.13 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.660 ( 13.504 11.688 -0.719) 17.874 2.351 ( 4.031 20.066 0.014) 20.467 2.924 ( 7.525 3.624 -0.375) 8.361 3.050 ( -4.017 9.795 0.026) 10.586 3.655 ( 5.428 -6.971 0.023) 8.835 4.122 ( 1.002 -0.114 0.350) 1.067 6.215 ( -0.377 -2.932 -0.148) 2.960 6.931 ( -20.924 2.076 1.673) 21.093 8.593 ( 13.782 -11.778 -6.302) 19.193======================= Grid point 759 (150/192) =======================q-point: ( 0.33 0.13 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.999 ( 12.143 9.515 -0.994) 15.459 2.584 ( 0.733 18.012 -0.198) 18.028 2.960 ( -6.656 6.133 -0.168) 9.052 3.115 ( 3.106 1.127 0.193) 3.310 3.655 ( 2.398 -5.939 -0.151) 6.407 4.145 ( 2.158 -1.033 0.548) 2.455 6.155 ( -1.845 -4.413 -0.236) 4.789 6.694 ( -13.796 10.022 0.543) 17.061 8.682 ( 11.727 -14.829 -3.854) 19.294======================= Grid point 760 (151/192) =======================q-point: ( 0.40 0.13 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.230 ( 4.420 4.590 -0.474) 6.390 2.744 ( -1.891 15.758 -0.087) 15.871 2.876 ( -9.279 5.942 -0.061) 11.019 3.149 ( 2.741 -3.271 -0.043) 4.268 3.633 ( -0.528 -1.077 0.058) 1.201 4.170 ( 2.724 -2.723 0.262) 3.861 6.089 ( -0.672 -3.248 -0.007) 3.316 6.615 ( -9.361 12.819 0.337) 15.876 8.705 ( 9.200 -16.816 -1.709) 19.244======================= Grid point 761 (152/192) =======================q-point: (-0.53 0.13 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.205 ( -8.231 -2.152 0.515) 8.524 2.739 ( -13.447 9.898 0.075) 16.698 2.874 ( -0.298 10.497 0.045) 10.501 3.163 ( 2.466 -3.645 -0.650) 4.449 3.625 ( 0.691 -0.294 0.353) 0.830 4.179 ( 1.752 -3.438 -0.105) 3.860 6.078 ( 2.187 -1.289 0.429) 2.575 6.610 ( -6.975 14.718 0.530) 16.296 8.667 ( 6.448 -17.603 -0.160) 18.747======================= Grid point 762 (153/192) =======================q-point: (-0.47 0.13 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.952 ( -15.110 -4.825 0.914) 15.888 2.573 ( -16.506 8.919 0.291) 18.764 2.961 ( -1.722 8.807 -0.122) 8.974 3.132 ( -2.821 -2.693 -0.542) 3.938 3.647 ( 4.347 -4.961 0.156) 6.598 4.163 ( 0.043 -2.736 -0.180) 2.742 6.132 ( 4.253 -0.158 0.698) 4.313 6.690 ( -1.809 18.213 0.751) 18.318 8.579 ( 3.600 -16.903 0.301) 17.285======================= Grid point 763 (154/192) =======================q-point: (-0.40 0.13 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.621 ( -16.882 -4.130 0.878) 17.403 2.340 ( -19.609 7.214 0.506) 20.900 2.927 ( -6.992 -4.688 -0.530) 8.435 3.058 ( -6.301 7.909 -0.305) 10.117 3.655 ( 3.796 -8.349 -0.011) 9.172 4.134 ( -0.566 -1.525 -0.149) 1.634 6.195 ( 2.712 -0.272 0.671) 2.807 6.956 ( 10.506 20.483 0.829) 23.035 8.454 ( -0.013 -14.256 -0.766) 14.276======================= Grid point 764 (155/192) =======================q-point: (-0.33 0.13 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.297 ( -16.294 -2.008 0.944) 16.444 2.032 ( -21.868 3.742 0.586) 22.194 2.671 ( -15.336 -5.065 -0.329) 16.154 3.023 ( -6.371 5.150 -0.580) 8.212 3.603 ( -1.373 -6.193 -0.005) 6.343 4.122 ( 0.446 -0.483 -0.291) 0.719 6.223 ( 0.987 -0.089 0.485) 1.103 7.451 ( 24.719 14.094 1.664) 28.503 8.291 ( -5.929 -7.332 -4.235) 10.337======================= Grid point 772 (156/192) =======================q-point: ( 0.20 0.20 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.588 ( 9.546 14.482 0.204) 17.346 2.436 ( 10.817 18.192 0.409) 21.169 2.851 ( 4.004 7.190 -0.536) 8.247 3.182 ( 3.909 7.217 -0.507) 8.223 3.535 ( -2.348 -4.185 0.264) 4.806 4.115 ( -0.195 0.263 0.034) 0.329 6.198 ( -0.773 -2.387 0.306) 2.528 7.191 ( -7.377 -9.272 2.131) 12.039 8.317 ( 3.381 -3.736 -4.444) 6.718======================= Grid point 773 (157/192) =======================q-point: ( 0.27 0.20 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.908 ( 10.742 12.710 -0.248) 16.643 2.747 ( 2.951 18.255 0.070) 18.492 2.966 ( 5.282 0.862 -0.463) 5.372 3.249 ( -7.553 9.155 -0.069) 11.869 3.499 ( 6.897 -7.319 -0.006) 10.057 4.115 ( 0.237 -0.717 0.268) 0.801 6.142 ( -1.745 -4.248 0.033) 4.593 7.017 ( -10.483 5.858 1.515) 12.104 8.334 ( 8.313 -13.209 -3.211) 15.934======================= Grid point 774 (158/192) =======================q-point: ( 0.33 0.20 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.190 ( 7.695 9.234 -0.202) 12.022 2.893 ( -1.237 9.266 -0.341) 9.354 3.067 ( 3.342 2.292 -0.208) 4.058 3.148 ( -10.210 6.379 0.131) 12.040 3.589 ( 5.411 -0.102 -0.042) 5.412 4.106 ( 0.920 -2.914 0.220) 3.064 6.067 ( -1.312 -4.284 0.002) 4.480 6.935 ( -10.520 13.621 1.009) 17.240 8.337 ( 10.447 -18.683 -1.568) 21.463======================= Grid point 775 (159/192) =======================q-point: ( 0.40 0.20 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.307 ( -2.722 3.093 0.380) 4.137 2.933 ( -1.688 3.431 -0.385) 3.843 3.051 ( -0.521 0.851 -0.086) 1.002 3.133 ( -6.435 11.497 -0.298) 13.179 3.638 ( -0.754 0.710 0.288) 1.075 4.100 ( 2.668 -3.955 -0.084) 4.772 6.028 ( 1.191 -2.668 0.213) 2.929 6.914 ( -9.383 16.474 0.804) 18.976 8.321 ( 10.299 -20.318 -0.183) 22.780======================= Grid point 777 (160/192) =======================q-point: (-0.53 0.20 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.167 ( -12.733 -1.315 0.718) 12.820 2.892 ( -7.830 5.593 -0.291) 9.627 3.081 ( -4.162 -1.219 -0.782) 4.406 3.143 ( 0.531 11.363 0.346) 11.381 3.581 ( -2.767 -4.524 0.242) 5.309 4.115 ( 2.386 -2.518 -0.166) 3.473 6.057 ( 3.890 -0.693 0.403) 3.972 6.940 ( -6.469 16.431 0.822) 17.678 8.293 ( 8.651 -17.623 0.219) 19.633======================= Grid point 778 (161/192) =======================q-point: (-0.47 0.20 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.889 ( -16.598 -1.184 0.507) 16.647 2.743 ( -17.300 6.828 0.242) 18.600 2.973 ( -3.767 -4.488 -0.722) 5.904 3.250 ( -3.924 11.045 -0.097) 11.721 3.495 ( 3.018 -9.380 0.146) 9.855 4.122 ( 0.518 -1.222 -0.014) 1.327 6.133 ( 4.401 0.240 0.403) 4.426 7.029 ( 0.591 11.615 1.123) 11.684 8.279 ( 5.683 -9.342 -1.054) 10.985======================= Grid point 789 (162/192) =======================q-point: ( 0.27 0.27 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.160 ( 7.606 11.833 0.351) 14.071 2.963 ( 0.330 0.073 -0.708) 0.785 3.033 ( 2.973 6.516 -0.227) 7.166 3.337 ( 0.441 0.433 0.533) 0.816 3.480 ( 4.156 6.714 -0.208) 7.899 4.086 ( -1.612 -2.221 0.009) 2.745 6.053 ( -2.108 -4.219 0.198) 4.720 7.144 ( 2.960 6.149 1.290) 6.945 8.089 ( -4.084 -10.366 -0.745) 11.166======================= Grid point 790 (163/192) =======================q-point: ( 0.33 0.27 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.357 ( 2.752 6.831 0.557) 7.386 2.960 ( 0.064 0.454 -0.579) 0.739 3.024 ( -1.529 -3.699 -0.564) 4.042 3.400 ( -4.345 13.444 0.266) 14.131 3.621 ( 4.714 1.836 0.095) 5.060 4.030 ( -0.204 -4.267 -0.136) 4.274 5.990 ( -0.421 -2.992 0.209) 3.029 7.235 ( -5.946 16.046 1.150) 17.151 7.951 ( 6.091 -19.174 0.091) 20.119======================= Grid point 791 (164/192) =======================q-point: (-0.60 0.27 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 900Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.353 ( -7.789 1.347 0.739) 7.939 2.964 ( -0.464 0.026 -0.703) 0.843 3.023 ( 4.324 -0.575 -0.552) 4.397 3.400 ( -9.536 10.549 0.262) 14.223 3.619 ( -4.142 -3.079 0.193) 5.164 4.032 ( 4.015 -2.099 -0.229) 4.537 5.989 ( 2.613 -1.021 0.274) 2.819 7.239 ( -10.649 13.155 0.996) 16.954 7.942 ( 12.595 -14.446 0.471) 19.171======================= Grid point 805 (165/192) =======================q-point: ( 0.33 0.33 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 308Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.434 ( -0.000 0.000 0.908) 0.908 2.969 ( -0.496 -0.991 -0.705) 1.313 2.969 ( 0.496 0.991 -0.705) 1.313 3.600 ( -2.375 -4.751 0.220) 5.316 3.600 ( 2.375 4.751 0.220) 5.316 3.972 ( -0.000 0.000 -0.347) 0.347 5.958 ( 0.000 -0.000 0.278) 0.278 7.577 ( -7.926 -15.852 0.893) 17.746 7.577 ( 7.926 15.852 0.893) 17.745======================= Grid point 964 (166/192) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.328 ( 0.000 -0.000 0.000) 0.000 0.328 ( 0.000 -0.000 0.000) 0.000 0.665 ( 0.000 0.000 0.000) 0.000 2.727 ( -0.000 0.000 0.000) 0.000 2.727 ( 0.000 -0.000 0.000) 0.000 4.252 ( 0.000 0.000 0.000) 0.000 6.240 ( 0.000 0.000 0.000) 0.000 6.240 ( 0.000 -0.000 0.000) 0.000 10.066 ( 0.000 0.000 0.000) 0.000======================= Grid point 966 (167/192) =======================q-point: ( 0.07 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.568 ( 16.027 9.253 0.020) 18.506 0.664 ( 0.600 0.346 -0.071) 0.696 0.842 ( 29.779 17.193 0.092) 34.386 2.739 ( 0.929 0.536 0.110) 1.078 2.852 ( 9.991 5.768 0.125) 11.538 4.236 ( -1.288 -0.744 -0.002) 1.487 6.240 ( 0.042 0.024 0.807) 0.809 6.584 ( 26.242 15.151 -0.547) 30.307 9.821 ( -20.158 -11.638 -0.387) 23.280======================= Grid point 968 (168/192) =======================q-point: ( 0.13 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.732 ( 5.732 3.309 -0.171) 6.621 0.966 ( 17.357 10.021 -0.042) 20.043 1.527 ( 28.279 16.327 0.119) 32.655 2.768 ( 1.453 0.839 0.278) 1.701 3.144 ( 14.051 8.112 0.585) 16.235 4.197 ( -1.954 -1.128 0.004) 2.256 6.242 ( 0.106 0.061 1.022) 1.029 7.256 ( 27.434 15.839 1.017) 31.695 9.202 ( -30.795 -17.779 -3.051) 35.689======================= Grid point 970 (169/192) =======================q-point: ( 0.20 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.931 ( 11.028 6.367 -0.581) 12.748 1.357 ( 16.093 9.291 -0.253) 18.585 2.139 ( 23.973 13.841 0.093) 27.682 2.801 ( 1.258 0.726 0.451) 1.521 3.466 ( 12.962 7.484 0.748) 14.986 4.153 ( -1.614 -0.932 0.067) 1.865 6.246 ( 0.239 0.138 0.504) 0.575 7.663 ( 0.639 0.369 7.115) 7.153 8.571 ( -15.654 -9.038 -10.771) 21.041======================= Grid point 972 (170/192) =======================q-point: ( 0.27 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.230 ( 14.351 8.286 -1.314) 16.623 1.708 ( 13.950 8.054 -0.589) 16.118 2.630 ( 18.008 10.397 0.093) 20.794 2.820 ( 0.256 0.148 0.509) 0.589 3.722 ( 8.469 4.890 0.663) 9.802 4.131 ( -0.145 -0.084 0.264) 0.313 6.254 ( 0.455 0.263 -0.354) 0.633 7.232 ( -27.775 -16.036 3.865) 32.304 8.593 ( 9.279 5.357 -9.370) 14.234======================= Grid point 974 (171/192) =======================q-point: ( 0.33 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.585 ( 15.779 9.110 -1.995) 18.329 2.004 ( 11.441 6.605 -0.886) 13.240 2.808 ( -1.300 -0.750 0.436) 1.563 2.971 ( 11.215 6.475 0.179) 12.951 3.839 ( 1.276 0.737 0.416) 1.532 4.150 ( 1.810 1.045 0.618) 2.179 6.267 ( 0.638 0.369 -0.962) 1.212 6.638 ( -21.289 -12.291 0.075) 24.582 8.804 ( 7.959 4.595 -6.489) 11.250======================= Grid point 976 (172/192) =======================q-point: ( 0.40 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.941 ( 14.159 8.174 -2.065) 16.479 2.239 ( 8.692 5.018 -0.932) 10.080 2.760 ( -2.790 -1.611 0.356) 3.242 3.162 ( 5.568 3.215 0.455) 6.445 3.784 ( -5.374 -3.103 0.012) 6.206 4.206 ( 2.625 1.516 0.753) 3.123 6.273 ( -10.191 -5.884 -1.028) 11.812 6.282 ( 0.594 0.343 -0.959) 1.179 8.953 ( 4.847 2.798 -4.193) 6.993======================= Grid point 978 (173/192) =======================q-point: ( 0.47 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 488Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.196 ( 6.460 3.730 -0.985) 7.524 2.398 ( 4.317 2.492 -0.511) 5.011 2.691 ( -2.405 -1.388 0.246) 2.788 3.246 ( 1.834 1.059 0.471) 2.170 3.651 ( -4.243 -2.450 -0.200) 4.904 4.254 ( 1.193 0.689 0.335) 1.418 6.133 ( -2.571 -1.484 -0.514) 3.013 6.292 ( 0.245 0.142 -0.393) 0.485 9.029 ( 1.643 0.948 -1.484) 2.408======================= Grid point 996 (174/192) =======================q-point: ( 0.07 0.07 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 458Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.699 ( 2.275 3.941 0.000) 4.551 0.876 ( 10.856 18.803 0.000) 21.712 1.337 ( 16.331 28.286 0.000) 32.661 2.772 ( 1.429 2.475 0.000) 2.858 3.045 ( 7.231 12.524 0.000) 14.462 4.209 ( -1.081 -1.873 0.000) 2.163 6.241 ( 0.006 0.011 0.000) 0.013 7.082 ( 17.342 30.038 0.000) 34.685 9.387 ( -17.187 -29.768 0.000) 34.373======================= Grid point 998 (175/192) =======================q-point: ( 0.13 0.07 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.839 ( 7.164 7.498 -0.204) 10.372 1.268 ( 11.619 18.594 -0.090) 21.926 1.909 ( 20.085 20.249 0.060) 28.521 2.825 ( 0.341 4.594 0.203) 4.611 3.322 ( 11.126 8.840 0.401) 14.216 4.167 ( -1.423 -1.724 0.018) 2.235 6.241 ( 0.147 -0.145 0.398) 0.448 7.639 ( 12.898 20.114 2.707) 24.047 8.713 ( -21.623 -29.367 -4.324) 36.724======================= Grid point 1000 (176/192) =======================q-point: ( 0.20 0.07 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.090 ( 11.438 9.461 -0.738) 14.862 1.641 ( 9.748 17.963 -0.321) 20.440 2.421 ( 18.610 13.525 0.066) 23.006 2.869 ( -1.567 5.780 0.377) 6.001 3.583 ( 10.923 3.545 0.507) 11.495 4.133 ( -0.679 -0.991 0.121) 1.207 6.243 ( 0.428 -0.382 -0.032) 0.574 7.617 ( -27.566 -5.590 7.005) 28.987 8.396 ( 11.930 -7.326 -10.559) 17.535======================= Grid point 1002 (177/192) =======================q-point: ( 0.27 0.07 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.416 ( 14.175 10.197 -1.462) 17.522 1.965 ( 7.223 16.751 -0.602) 18.252 2.814 ( 13.275 7.270 0.086) 15.135 2.884 ( -2.883 6.292 0.415) 6.933 3.753 ( 7.144 -1.947 0.394) 7.415 4.130 ( 1.006 -0.015 0.372) 1.073 6.246 ( 0.628 -1.104 -0.668) 1.435 7.000 ( -29.360 -6.630 1.739) 30.150 8.613 ( 14.300 -3.063 -6.930) 16.183======================= Grid point 1004 (178/192) =======================q-point: ( 0.33 0.07 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.774 ( 14.721 9.675 -1.914) 17.720 2.230 ( 4.642 15.155 -0.757) 15.868 2.849 ( -5.390 4.389 0.266) 6.956 3.073 ( 8.245 3.687 0.319) 9.037 3.783 ( 0.771 -5.721 0.099) 5.774 4.165 ( 2.671 0.252 0.666) 2.765 6.229 ( -0.429 -3.868 -0.955) 4.007 6.550 ( -18.858 3.106 -0.406) 19.116 8.797 ( 11.359 -5.123 -4.928) 13.400======================= Grid point 1006 (179/192) =======================q-point: ( 0.40 0.07 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.093 ( 10.911 6.838 -1.551) 12.970 2.430 ( 1.652 13.333 -0.625) 13.450 2.782 ( -6.447 3.397 0.209) 7.290 3.195 ( 4.046 -0.128 0.595) 4.091 3.692 ( -3.563 -4.811 -0.227) 5.991 4.215 ( 2.892 -0.760 0.559) 3.042 6.151 ( -2.399 -3.981 -0.762) 4.709 6.398 ( -7.633 8.305 -0.598) 11.296 8.907 ( 8.418 -7.219 -2.693) 11.412======================= Grid point 1008 (180/192) =======================q-point: ( 0.47 0.07 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 458Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.236 ( -0.152 0.263 0.000) 0.304 2.527 ( -5.611 9.718 0.000) 11.221 2.726 ( -2.643 4.578 0.000) 5.286 3.226 ( 1.641 -2.842 0.000) 3.281 3.624 ( -0.005 0.009 0.000) 0.010 4.238 ( 1.271 -2.202 0.000) 2.543 6.108 ( 0.613 -1.062 0.000) 1.227 6.380 ( -4.787 8.292 0.000) 9.574 8.944 ( 5.291 -9.164 0.000) 10.582======================= Grid point 1030 (181/192) =======================q-point: ( 0.13 0.13 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 458Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.036 ( 6.873 11.904 0.000) 13.745 1.664 ( 11.408 19.759 0.000) 22.815 2.312 ( 11.104 19.233 0.000) 22.209 2.930 ( 2.993 5.184 0.000) 5.985 3.485 ( 4.121 7.138 0.000) 8.242 4.134 ( -0.801 -1.387 0.000) 1.602 6.237 ( -0.137 -0.238 0.000) 0.275 8.011 ( 8.150 14.116 0.000) 16.300 8.076 ( -17.586 -30.460 -0.000) 35.172======================= Grid point 1032 (182/192) =======================q-point: ( 0.20 0.13 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.312 ( 10.444 12.509 -0.528) 16.305 2.040 ( 7.901 20.634 -0.190) 22.096 2.668 ( 11.934 10.632 0.035) 15.984 3.015 ( -1.314 8.206 0.181) 8.313 3.602 ( 5.837 -1.540 0.125) 6.038 4.117 ( 0.113 -0.446 0.117) 0.475 6.231 ( -0.048 -0.921 -0.232) 0.951 7.441 ( -26.753 -11.008 2.567) 29.043 8.295 ( 14.917 -2.759 -4.542) 15.835======================= Grid point 1034 (183/192) =======================q-point: ( 0.27 0.13 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.641 ( 12.614 12.096 -1.138) 17.514 2.348 ( 3.673 20.314 -0.339) 20.646 2.921 ( 7.576 3.576 0.096) 8.378 3.053 ( -3.666 9.591 0.222) 10.270 3.655 ( 5.295 -7.158 0.016) 8.904 4.129 ( 1.402 -0.140 0.353) 1.453 6.208 ( -0.788 -2.693 -0.578) 2.865 6.956 ( -22.492 1.626 0.778) 22.565 8.488 ( 14.024 -8.793 -4.111) 17.056======================= Grid point 1036 (184/192) =======================q-point: ( 0.33 0.13 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.975 ( 11.874 10.210 -1.366) 15.720 2.579 ( 0.556 18.346 -0.329) 18.357 2.959 ( -6.422 5.827 0.018) 8.672 3.122 ( 3.271 1.229 0.462) 3.525 3.651 ( 2.315 -6.053 -0.223) 6.485 4.156 ( 2.254 -1.275 0.511) 2.639 6.146 ( -1.915 -4.107 -0.656) 4.579 6.698 ( -14.612 10.457 -0.109) 17.968 8.613 ( 12.697 -12.648 -2.983) 18.168======================= Grid point 1038 (185/192) =======================q-point: ( 0.40 0.13 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.218 ( 5.140 5.498 -0.712) 7.561 2.742 ( -1.830 16.191 -0.124) 16.294 2.875 ( -9.081 5.646 -0.033) 10.693 3.153 ( 2.313 -3.760 0.411) 4.434 3.631 ( -0.246 -0.836 -0.215) 0.898 4.176 ( 2.407 -3.064 0.259) 3.905 6.086 ( -0.326 -2.906 -0.305) 2.940 6.617 ( -9.469 13.296 -0.131) 16.324 8.676 ( 10.623 -15.206 -1.103) 18.582======================= Grid point 1062 (186/192) =======================q-point: ( 0.20 0.20 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 458Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.590 ( 8.595 14.887 0.000) 17.190 2.440 ( 10.555 18.282 0.000) 21.110 2.845 ( 4.061 7.034 0.000) 8.122 3.177 ( 4.126 7.146 0.000) 8.252 3.537 ( -2.374 -4.111 0.000) 4.748 4.116 ( 0.119 0.207 0.000) 0.239 6.201 ( -1.252 -2.169 0.000) 2.504 7.213 ( -6.172 -10.691 0.000) 12.344 8.271 ( 0.004 0.006 0.000) 0.007======================= Grid point 1064 (187/192) =======================q-point: ( 0.27 0.20 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.900 ( 10.020 13.317 -0.541) 16.674 2.747 ( 2.647 18.197 -0.111) 18.389 2.964 ( 5.618 0.913 0.178) 5.695 3.248 ( -7.278 9.148 0.029) 11.690 3.498 ( 6.576 -7.329 -0.121) 9.847 4.120 ( 0.527 -0.916 0.198) 1.075 6.140 ( -2.091 -4.001 -0.260) 4.522 7.036 ( -10.805 5.613 0.353) 12.181 8.285 ( 7.499 -10.689 -1.602) 13.155======================= Grid point 1066 (188/192) =======================q-point: ( 0.33 0.20 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.181 ( 7.600 9.978 -0.668) 12.560 2.889 ( -1.035 9.093 -0.014) 9.152 3.069 ( 3.187 2.497 0.395) 4.068 3.148 ( -10.210 6.090 -0.130) 11.889 3.586 ( 5.484 0.066 -0.222) 5.488 4.111 ( 0.918 -3.215 0.273) 3.355 6.064 ( -1.322 -3.997 -0.280) 4.219 6.947 ( -10.972 13.849 0.157) 17.669 8.309 ( 10.953 -16.963 -1.288) 20.233======================= Grid point 1068 (189/192) =======================q-point: ( 0.40 0.20 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 458Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.311 ( -2.118 3.669 0.000) 4.236 2.929 ( -1.839 3.185 0.000) 3.678 3.050 ( 0.121 -0.209 0.000) 0.241 3.131 ( -7.177 12.430 0.000) 14.353 3.641 ( -0.491 0.850 0.000) 0.981 4.099 ( 2.421 -4.193 0.000) 4.841 6.030 ( 1.446 -2.505 0.000) 2.892 6.922 ( -9.576 16.586 0.000) 19.152 8.320 ( 11.180 -19.365 0.000) 22.361======================= Grid point 1096 (190/192) =======================q-point: ( 0.27 0.27 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 458Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.164 ( 7.108 12.311 0.000) 14.215 2.956 ( 0.098 0.171 0.000) 0.197 3.031 ( 3.404 5.895 0.000) 6.807 3.343 ( 0.361 0.625 0.000) 0.722 3.478 ( 4.004 6.935 0.000) 8.007 4.087 ( -1.414 -2.449 0.000) 2.827 6.055 ( -2.346 -4.063 0.000) 4.692 7.157 ( 3.355 5.811 0.000) 6.710 8.082 ( -5.133 -8.890 0.000) 10.265======================= Grid point 1098 (191/192) =======================q-point: ( 0.33 0.27 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 901Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.362 ( 2.765 7.328 -0.138) 7.834 2.956 ( 0.259 0.384 0.111) 0.476 3.018 ( -1.690 -3.985 -0.022) 4.329 3.402 ( -4.532 13.480 0.012) 14.221 3.622 ( 4.896 1.959 -0.082) 5.273 4.029 ( -0.234 -4.509 0.068) 4.516 5.992 ( -0.417 -2.854 -0.045) 2.885 7.248 ( -6.127 15.931 0.117) 17.069 7.949 ( 6.280 -18.246 -0.277) 19.298======================= Grid point 1128 (192/192) =======================q-point: ( 0.33 0.33 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 1.56e-04 1.56e-04 Number of triplets: 162Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.444 ( 0.000 -0.000 0.000) 0.000 2.962 ( -0.482 -0.965 0.000) 1.078 2.962 ( 0.482 0.965 0.000) 1.078 3.602 ( -2.355 -4.710 0.000) 5.266 3.602 ( 2.355 4.710 0.000) 5.266 3.969 ( 0.000 -0.000 0.000) 0.000 5.961 ( -0.000 -0.000 0.000) 0.000 7.586 ( -7.837 -15.673 0.000) 17.523 7.586 ( 7.837 15.673 0.000) 17.523=================== 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 3/16200 10.0 144.313 144.313 18.013 -0.000 -0.000 0.000 3/16200 20.0 150.178 150.178 9.061 -0.000 -0.000 0.000 3/16200 30.0 106.912 106.912 5.580 -0.000 -0.000 0.000 3/16200 40.0 77.475 77.475 3.905 -0.000 -0.000 0.000 3/16200 50.0 58.688 58.688 2.975 -0.000 -0.000 0.000 3/16200 60.0 45.993 45.993 2.401 -0.000 -0.000 0.000 3/16200 70.0 37.138 37.138 2.016 -0.000 -0.000 0.000 3/16200 80.0 30.811 30.811 1.743 -0.000 -0.000 0.000 3/16200 90.0 26.176 26.176 1.539 -0.000 -0.000 0.000 3/16200 100.0 22.689 22.689 1.381 -0.000 -0.000 0.000 3/16200 110.0 19.998 19.998 1.254 -0.000 -0.000 0.000 3/16200 120.0 17.871 17.871 1.150 -0.000 -0.000 0.000 3/16200 130.0 16.154 16.154 1.063 -0.000 -0.000 0.000 3/16200 140.0 14.741 14.741 0.989 -0.000 -0.000 0.000 3/16200 150.0 13.560 13.560 0.924 -0.000 -0.000 0.000 3/16200 160.0 12.559 12.559 0.868 -0.000 -0.000 0.000 3/16200 170.0 11.699 11.699 0.819 -0.000 -0.000 0.000 3/16200 180.0 10.953 10.953 0.775 -0.000 -0.000 0.000 3/16200 190.0 10.299 10.299 0.735 -0.000 -0.000 0.000 3/16200 200.0 9.721 9.721 0.699 -0.000 -0.000 0.000 3/16200 210.0 9.206 9.206 0.667 -0.000 -0.000 0.000 3/16200 220.0 8.745 8.745 0.638 -0.000 -0.000 0.000 3/16200 230.0 8.329 8.329 0.611 -0.000 -0.000 0.000 3/16200 240.0 7.952 7.952 0.586 -0.000 -0.000 0.000 3/16200 250.0 7.608 7.608 0.563 -0.000 -0.000 0.000 3/16200 260.0 7.294 7.294 0.542 -0.000 -0.000 0.000 3/16200 270.0 7.006 7.006 0.522 -0.000 -0.000 0.000 3/16200 280.0 6.740 6.740 0.504 -0.000 -0.000 0.000 3/16200 290.0 6.493 6.493 0.487 -0.000 -0.000 0.000 3/16200 300.0 6.265 6.265 0.471 -0.000 -0.000 0.000 3/16200 310.0 6.053 6.053 0.456 -0.000 -0.000 0.000 3/16200 320.0 5.854 5.854 0.442 -0.000 -0.000 0.000 3/16200 330.0 5.669 5.669 0.429 -0.000 -0.000 0.000 3/16200 340.0 5.495 5.495 0.417 -0.000 -0.000 0.000 3/16200 350.0 5.332 5.332 0.405 -0.000 -0.000 0.000 3/16200 360.0 5.178 5.178 0.394 -0.000 -0.000 0.000 3/16200 370.0 5.033 5.033 0.384 -0.000 -0.000 0.000 3/16200 380.0 4.896 4.896 0.374 -0.000 -0.000 0.000 3/16200 390.0 4.767 4.767 0.364 -0.000 -0.000 0.000 3/16200 400.0 4.644 4.644 0.355 -0.000 -0.000 0.000 3/16200 410.0 4.528 4.528 0.347 -0.000 -0.000 0.000 3/16200 420.0 4.417 4.417 0.339 -0.000 -0.000 0.000 3/16200 430.0 4.312 4.312 0.331 -0.000 -0.000 0.000 3/16200 440.0 4.211 4.211 0.323 -0.000 -0.000 0.000 3/16200 450.0 4.116 4.116 0.316 -0.000 -0.000 0.000 3/16200 460.0 4.024 4.024 0.309 -0.000 -0.000 0.000 3/16200 470.0 3.937 3.937 0.303 -0.000 -0.000 0.000 3/16200 480.0 3.853 3.853 0.297 -0.000 -0.000 0.000 3/16200 490.0 3.773 3.773 0.291 -0.000 -0.000 0.000 3/16200 500.0 3.696 3.696 0.285 -0.000 -0.000 0.000 3/16200 510.0 3.622 3.622 0.279 -0.000 -0.000 0.000 3/16200 520.0 3.552 3.552 0.274 -0.000 -0.000 0.000 3/16200 530.0 3.483 3.483 0.269 -0.000 -0.000 0.000 3/16200 540.0 3.418 3.418 0.264 -0.000 -0.000 0.000 3/16200 550.0 3.355 3.355 0.259 -0.000 -0.000 0.000 3/16200 560.0 3.294 3.294 0.255 -0.000 -0.000 0.000 3/16200 570.0 3.236 3.236 0.250 -0.000 -0.000 0.000 3/16200 580.0 3.179 3.179 0.246 -0.000 -0.000 0.000 3/16200 590.0 3.125 3.125 0.242 -0.000 -0.000 0.000 3/16200 600.0 3.072 3.072 0.238 -0.000 -0.000 0.000 3/16200 610.0 3.021 3.021 0.234 -0.000 -0.000 0.000 3/16200 620.0 2.972 2.972 0.230 -0.000 -0.000 0.000 3/16200 630.0 2.924 2.924 0.227 -0.000 -0.000 0.000 3/16200 640.0 2.878 2.878 0.223 -0.000 -0.000 0.000 3/16200 650.0 2.833 2.833 0.220 -0.000 -0.000 0.000 3/16200 660.0 2.790 2.790 0.216 -0.000 -0.000 0.000 3/16200 670.0 2.748 2.748 0.213 -0.000 -0.000 0.000 3/16200 680.0 2.707 2.707 0.210 -0.000 -0.000 0.000 3/16200 690.0 2.667 2.667 0.207 -0.000 -0.000 0.000 3/16200 700.0 2.629 2.629 0.204 -0.000 -0.000 0.000 3/16200 710.0 2.592 2.592 0.201 -0.000 -0.000 0.000 3/16200 720.0 2.555 2.555 0.198 -0.000 -0.000 0.000 3/16200 730.0 2.520 2.520 0.196 -0.000 -0.000 0.000 3/16200 740.0 2.486 2.486 0.193 -0.000 -0.000 0.000 3/16200 750.0 2.452 2.452 0.191 -0.000 -0.000 0.000 3/16200 760.0 2.420 2.420 0.188 -0.000 -0.000 0.000 3/16200 770.0 2.388 2.388 0.186 -0.000 -0.000 0.000 3/16200 780.0 2.358 2.358 0.183 -0.000 -0.000 0.000 3/16200 790.0 2.327 2.327 0.181 -0.000 -0.000 0.000 3/16200 800.0 2.298 2.298 0.179 -0.000 -0.000 0.000 3/16200 810.0 2.270 2.270 0.177 -0.000 -0.000 0.000 3/16200 820.0 2.242 2.242 0.174 -0.000 -0.000 0.000 3/16200 830.0 2.215 2.215 0.172 -0.000 -0.000 0.000 3/16200 840.0 2.188 2.188 0.170 -0.000 -0.000 0.000 3/16200 850.0 2.162 2.162 0.168 -0.000 -0.000 0.000 3/16200 860.0 2.137 2.137 0.166 -0.000 -0.000 0.000 3/16200 870.0 2.112 2.112 0.164 -0.000 -0.000 0.000 3/16200 880.0 2.088 2.088 0.163 -0.000 -0.000 0.000 3/16200 890.0 2.065 2.065 0.161 -0.000 -0.000 0.000 3/16200 900.0 2.042 2.042 0.159 -0.000 -0.000 0.000 3/16200 910.0 2.019 2.019 0.157 -0.000 -0.000 0.000 3/16200 920.0 1.997 1.997 0.156 -0.000 -0.000 0.000 3/16200 930.0 1.976 1.976 0.154 -0.000 -0.000 0.000 3/16200 940.0 1.954 1.954 0.152 -0.000 -0.000 0.000 3/16200 950.0 1.934 1.934 0.151 -0.000 -0.000 0.000 3/16200 960.0 1.914 1.914 0.149 -0.000 -0.000 0.000 3/16200 970.0 1.894 1.894 0.148 -0.000 -0.000 0.000 3/16200 980.0 1.874 1.874 0.146 -0.000 -0.000 0.000 3/16200 990.0 1.855 1.855 0.145 -0.000 -0.000 0.000 3/16200 1000.0 1.837 1.837 0.143 -0.000 -0.000 0.000 3/16200Thermal conductivity related properties were written into "kappa-m15158.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 08:32:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|