# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/3025e7b1-693a-477d-843c-505e9e4a6dab/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 KNbSe2 / P6_3/mmc (194) / materials id 7940](https://mdr.nims.go.jp/datasets/c703a59f-a0cd-49bb-b31f-b9281b5005d1) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 22:37:49]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P6_3/mmc (194)Number of symmetry operations in supercell: 384------------------------------ primitive cell ------------------------------Lattice vectors: a 3.571165836290296 0.000000000000000 0.000000000000000 b -1.785582918145148 3.092720335354496 0.000000000000000 c 0.000000000000000 0.000000000000000 16.243036810000000Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 2 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 *3 Se 0.33333333333333 0.66666666666667 0.84973701845225 78.960 4 Se 0.33333333333333 0.66666666666667 0.65026298154775 78.960 5 Se 0.66666666666667 0.33333333333333 0.34973701845225 78.960 6 Se 0.66666666666667 0.33333333333333 0.15026298154775 78.960 *7 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 8 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906-------------------------------- unit cell ---------------------------------Lattice vectors: a 3.571165836290296 0.000000000000000 0.000000000000000 b -1.785582918145148 3.092720335354496 0.000000000000000 c 0.000000000000000 0.000000000000000 16.243036810000000Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 2 *3 Se 0.33333333333333 0.66666666666667 0.84973701845225 78.960 > 3 4 Se 0.33333333333333 0.66666666666667 0.65026298154775 78.960 > 4 5 Se 0.66666666666667 0.33333333333333 0.34973701845225 78.960 > 5 6 Se 0.66666666666667 0.33333333333333 0.15026298154775 78.960 > 6 *7 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 > 7 8 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 > 8-------------------------------- super cell --------------------------------Lattice vectors: a 14.284663345161183 0.000000000000000 0.000000000000000 b -7.142331672580592 12.370881341417984 0.000000000000000 c 0.000000000000000 0.000000000000000 16.243036810000000Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.25000000000000 0.00000000000000 0.00000000000000 39.098 > 1 3 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 1 4 K 0.75000000000000 0.00000000000000 0.00000000000000 39.098 > 1 5 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 1 6 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 1 7 K 0.50000000000000 0.25000000000000 0.00000000000000 39.098 > 1 8 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 1 9 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 1 10 K 0.25000000000000 0.50000000000000 0.00000000000000 39.098 > 1 11 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 1 12 K 0.75000000000000 0.50000000000000 0.00000000000000 39.098 > 1 13 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 1 14 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 1 15 K 0.50000000000000 0.75000000000000 0.00000000000000 39.098 > 1 16 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 1 17 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 2 18 K 0.25000000000000 0.00000000000000 0.50000000000000 39.098 > 2 19 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 2 20 K 0.75000000000000 0.00000000000000 0.50000000000000 39.098 > 2 21 K 0.00000000000000 0.25000000000000 0.50000000000000 39.098 > 2 22 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 2 23 K 0.50000000000000 0.25000000000000 0.50000000000000 39.098 > 2 24 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 2 25 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 2 26 K 0.25000000000000 0.50000000000000 0.50000000000000 39.098 > 2 27 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 2 28 K 0.75000000000000 0.50000000000000 0.50000000000000 39.098 > 2 29 K 0.00000000000000 0.75000000000000 0.50000000000000 39.098 > 2 30 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 2 31 K 0.50000000000000 0.75000000000000 0.50000000000000 39.098 > 2 32 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 2 *33 Se 0.08333333333333 0.16666666666667 0.84973701845225 78.960 > 3 34 Se 0.33333333333333 0.16666666666667 0.84973701845225 78.960 > 3 35 Se 0.58333333333333 0.16666666666667 0.84973701845225 78.960 > 3 36 Se 0.83333333333333 0.16666666666667 0.84973701845225 78.960 > 3 37 Se 0.08333333333333 0.41666666666667 0.84973701845225 78.960 > 3 38 Se 0.33333333333333 0.41666666666667 0.84973701845225 78.960 > 3 39 Se 0.58333333333333 0.41666666666667 0.84973701845225 78.960 > 3 40 Se 0.83333333333333 0.41666666666667 0.84973701845225 78.960 > 3 41 Se 0.08333333333333 0.66666666666667 0.84973701845225 78.960 > 3 42 Se 0.33333333333333 0.66666666666667 0.84973701845225 78.960 > 3 43 Se 0.58333333333333 0.66666666666667 0.84973701845225 78.960 > 3 44 Se 0.83333333333333 0.66666666666667 0.84973701845225 78.960 > 3 45 Se 0.08333333333333 0.91666666666667 0.84973701845225 78.960 > 3 46 Se 0.33333333333333 0.91666666666667 0.84973701845225 78.960 > 3 47 Se 0.58333333333333 0.91666666666667 0.84973701845225 78.960 > 3 48 Se 0.83333333333333 0.91666666666667 0.84973701845225 78.960 > 3 49 Se 0.08333333333333 0.16666666666667 0.65026298154775 78.960 > 4 50 Se 0.33333333333333 0.16666666666667 0.65026298154775 78.960 > 4 51 Se 0.58333333333333 0.16666666666667 0.65026298154775 78.960 > 4 52 Se 0.83333333333333 0.16666666666667 0.65026298154775 78.960 > 4 53 Se 0.08333333333333 0.41666666666667 0.65026298154775 78.960 > 4 54 Se 0.33333333333333 0.41666666666667 0.65026298154775 78.960 > 4 55 Se 0.58333333333333 0.41666666666667 0.65026298154775 78.960 > 4 56 Se 0.83333333333333 0.41666666666667 0.65026298154775 78.960 > 4 57 Se 0.08333333333333 0.66666666666667 0.65026298154775 78.960 > 4 58 Se 0.33333333333333 0.66666666666667 0.65026298154775 78.960 > 4 59 Se 0.58333333333333 0.66666666666667 0.65026298154775 78.960 > 4 60 Se 0.83333333333333 0.66666666666667 0.65026298154775 78.960 > 4 61 Se 0.08333333333333 0.91666666666667 0.65026298154775 78.960 > 4 62 Se 0.33333333333333 0.91666666666667 0.65026298154775 78.960 > 4 63 Se 0.58333333333333 0.91666666666667 0.65026298154775 78.960 > 4 64 Se 0.83333333333333 0.91666666666667 0.65026298154775 78.960 > 4 65 Se 0.16666666666667 0.08333333333333 0.34973701845225 78.960 > 5 66 Se 0.41666666666667 0.08333333333333 0.34973701845225 78.960 > 5 67 Se 0.66666666666667 0.08333333333333 0.34973701845225 78.960 > 5 68 Se 0.91666666666667 0.08333333333333 0.34973701845225 78.960 > 5 69 Se 0.16666666666667 0.33333333333333 0.34973701845225 78.960 > 5 70 Se 0.41666666666667 0.33333333333333 0.34973701845225 78.960 > 5 71 Se 0.66666666666667 0.33333333333333 0.34973701845225 78.960 > 5 72 Se 0.91666666666667 0.33333333333333 0.34973701845225 78.960 > 5 73 Se 0.16666666666667 0.58333333333333 0.34973701845225 78.960 > 5 74 Se 0.41666666666667 0.58333333333333 0.34973701845225 78.960 > 5 75 Se 0.66666666666667 0.58333333333333 0.34973701845225 78.960 > 5 76 Se 0.91666666666667 0.58333333333333 0.34973701845225 78.960 > 5 77 Se 0.16666666666667 0.83333333333333 0.34973701845225 78.960 > 5 78 Se 0.41666666666667 0.83333333333333 0.34973701845225 78.960 > 5 79 Se 0.66666666666667 0.83333333333333 0.34973701845225 78.960 > 5 80 Se 0.91666666666667 0.83333333333333 0.34973701845225 78.960 > 5 81 Se 0.16666666666667 0.08333333333333 0.15026298154775 78.960 > 6 82 Se 0.41666666666667 0.08333333333333 0.15026298154775 78.960 > 6 83 Se 0.66666666666667 0.08333333333333 0.15026298154775 78.960 > 6 84 Se 0.91666666666667 0.08333333333333 0.15026298154775 78.960 > 6 85 Se 0.16666666666667 0.33333333333333 0.15026298154775 78.960 > 6 86 Se 0.41666666666667 0.33333333333333 0.15026298154775 78.960 > 6 87 Se 0.66666666666667 0.33333333333333 0.15026298154775 78.960 > 6 88 Se 0.91666666666667 0.33333333333333 0.15026298154775 78.960 > 6 89 Se 0.16666666666667 0.58333333333333 0.15026298154775 78.960 > 6 90 Se 0.41666666666667 0.58333333333333 0.15026298154775 78.960 > 6 91 Se 0.66666666666667 0.58333333333333 0.15026298154775 78.960 > 6 92 Se 0.91666666666667 0.58333333333333 0.15026298154775 78.960 > 6 93 Se 0.16666666666667 0.83333333333333 0.15026298154775 78.960 > 6 94 Se 0.41666666666667 0.83333333333333 0.15026298154775 78.960 > 6 95 Se 0.66666666666667 0.83333333333333 0.15026298154775 78.960 > 6 96 Se 0.91666666666667 0.83333333333333 0.15026298154775 78.960 > 6 *97 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 > 7 98 Nb 0.25000000000000 0.00000000000000 0.75000000000000 92.906 > 7 99 Nb 0.50000000000000 0.00000000000000 0.75000000000000 92.906 > 7 100 Nb 0.75000000000000 0.00000000000000 0.75000000000000 92.906 > 7 101 Nb 0.00000000000000 0.25000000000000 0.75000000000000 92.906 > 7 102 Nb 0.25000000000000 0.25000000000000 0.75000000000000 92.906 > 7 103 Nb 0.50000000000000 0.25000000000000 0.75000000000000 92.906 > 7 104 Nb 0.75000000000000 0.25000000000000 0.75000000000000 92.906 > 7 105 Nb 0.00000000000000 0.50000000000000 0.75000000000000 92.906 > 7 106 Nb 0.25000000000000 0.50000000000000 0.75000000000000 92.906 > 7 107 Nb 0.50000000000000 0.50000000000000 0.75000000000000 92.906 > 7 108 Nb 0.75000000000000 0.50000000000000 0.75000000000000 92.906 > 7 109 Nb 0.00000000000000 0.75000000000000 0.75000000000000 92.906 > 7 110 Nb 0.25000000000000 0.75000000000000 0.75000000000000 92.906 > 7 111 Nb 0.50000000000000 0.75000000000000 0.75000000000000 92.906 > 7 112 Nb 0.75000000000000 0.75000000000000 0.75000000000000 92.906 > 7 113 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 > 8 114 Nb 0.25000000000000 0.00000000000000 0.25000000000000 92.906 > 8 115 Nb 0.50000000000000 0.00000000000000 0.25000000000000 92.906 > 8 116 Nb 0.75000000000000 0.00000000000000 0.25000000000000 92.906 > 8 117 Nb 0.00000000000000 0.25000000000000 0.25000000000000 92.906 > 8 118 Nb 0.25000000000000 0.25000000000000 0.25000000000000 92.906 > 8 119 Nb 0.50000000000000 0.25000000000000 0.25000000000000 92.906 > 8 120 Nb 0.75000000000000 0.25000000000000 0.25000000000000 92.906 > 8 121 Nb 0.00000000000000 0.50000000000000 0.25000000000000 92.906 > 8 122 Nb 0.25000000000000 0.50000000000000 0.25000000000000 92.906 > 8 123 Nb 0.50000000000000 0.50000000000000 0.25000000000000 92.906 > 8 124 Nb 0.75000000000000 0.50000000000000 0.25000000000000 92.906 > 8 125 Nb 0.00000000000000 0.75000000000000 0.25000000000000 92.906 > 8 126 Nb 0.25000000000000 0.75000000000000 0.25000000000000 92.906 > 8 127 Nb 0.50000000000000 0.75000000000000 0.25000000000000 92.906 > 8 128 Nb 0.75000000000000 0.75000000000000 0.25000000000000 92.906 > 8----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 15.2220992 0.0000000 0.0000000 0.0000000 15.2220992 0.0000000 0.0000000 0.0000000 6.4416877-------------------------- Born effective charges -------------------------- 1 K 0.8530004 0.0000000 0.0000000 0.0000000 0.8530004 0.0000000 0.0000000 0.0000000 2.1116305 2 K 0.8530004 0.0000000 0.0000000 0.0000000 0.8530004 0.0000000 0.0000000 0.0000000 2.1116305 3 Se 0.1159085 -0.0000000 0.0000000 -0.0000000 0.1159085 0.0000000 0.0000000 0.0000000 -0.7263119 4 Se 0.1159085 -0.0000000 0.0000000 -0.0000000 0.1159085 0.0000000 0.0000000 0.0000000 -0.7263119 5 Se 0.1159085 -0.0000000 0.0000000 -0.0000000 0.1159085 0.0000000 0.0000000 0.0000000 -0.7263119 6 Se 0.1159085 -0.0000000 0.0000000 -0.0000000 0.1159085 0.0000000 0.0000000 0.0000000 -0.7263119 7 Nb -1.0848173 -0.0000000 0.0000000 -0.0000000 -1.0848173 0.0000000 0.0000000 0.0000000 -0.6590066 8 Nb -1.0848173 -0.0000000 0.0000000 -0.0000000 -1.0848173 0.0000000 0.0000000 0.0000000 -0.6590066----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 384/384Permutation basis: 5136/5136Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 259Number of blocks in projector: 182Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 123Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 76Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 60Use standard eigh solver.Tree of FC basis block matrices:- (259, 253), data: False|-- (60, 57), data: True|-- (76, 76), data: True|-- (123, 120), data: True-----Solver_atoms: 1 -- 128 / 128Time (Solver_compr_matrix_reshape): 0.008Solver_block: 80 / 80 - Time: 0.191Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.201--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384Permutation basis: 5136/5136Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 259Number of blocks in projector: 182Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 123Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 76Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 60Use standard eigh solver.Tree of FC basis block matrices:- (259, 253), data: False|-- (60, 57), data: True|-- (76, 76), data: True|-- (123, 120), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 22:37:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 22:37:54]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [4 4 1]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P6_3/mmc (194)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.571165836290296 0.000000000000000 0.000000000000000 b -1.785582918145148 3.092720335354496 0.000000000000000 c 0.000000000000000 0.000000000000000 16.243036810000000Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 2 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 3 Se 0.33333333333333 0.66666666666667 0.84973701845225 78.960 4 Se 0.33333333333333 0.66666666666667 0.65026298154775 78.960 5 Se 0.66666666666667 0.33333333333333 0.34973701845225 78.960 6 Se 0.66666666666667 0.33333333333333 0.15026298154775 78.960 7 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 8 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906-------------------------------- supercell ---------------------------------Lattice vectors: a 14.284663345161183 0.000000000000000 0.000000000000000 b -7.142331672580592 12.370881341417984 0.000000000000000 c 0.000000000000000 0.000000000000000 16.243036810000000Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.25000000000000 0.00000000000000 0.00000000000000 39.098 > 1 3 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 1 4 K 0.75000000000000 0.00000000000000 0.00000000000000 39.098 > 1 5 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 1 6 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 1 7 K 0.50000000000000 0.25000000000000 0.00000000000000 39.098 > 1 8 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 1 9 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 1 10 K 0.25000000000000 0.50000000000000 0.00000000000000 39.098 > 1 11 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 1 12 K 0.75000000000000 0.50000000000000 0.00000000000000 39.098 > 1 13 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 1 14 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 1 15 K 0.50000000000000 0.75000000000000 0.00000000000000 39.098 > 1 16 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 1 17 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 17 18 K 0.25000000000000 0.00000000000000 0.50000000000000 39.098 > 17 19 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 17 20 K 0.75000000000000 0.00000000000000 0.50000000000000 39.098 > 17 21 K 0.00000000000000 0.25000000000000 0.50000000000000 39.098 > 17 22 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 17 23 K 0.50000000000000 0.25000000000000 0.50000000000000 39.098 > 17 24 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 17 25 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 17 26 K 0.25000000000000 0.50000000000000 0.50000000000000 39.098 > 17 27 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 17 28 K 0.75000000000000 0.50000000000000 0.50000000000000 39.098 > 17 29 K 0.00000000000000 0.75000000000000 0.50000000000000 39.098 > 17 30 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 17 31 K 0.50000000000000 0.75000000000000 0.50000000000000 39.098 > 17 32 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 17 33 Se 0.08333333333333 0.16666666666667 0.84973701845225 78.960 > 33 34 Se 0.33333333333333 0.16666666666667 0.84973701845225 78.960 > 33 35 Se 0.58333333333333 0.16666666666667 0.84973701845225 78.960 > 33 36 Se 0.83333333333333 0.16666666666667 0.84973701845225 78.960 > 33 37 Se 0.08333333333333 0.41666666666667 0.84973701845225 78.960 > 33 38 Se 0.33333333333333 0.41666666666667 0.84973701845225 78.960 > 33 39 Se 0.58333333333333 0.41666666666667 0.84973701845225 78.960 > 33 40 Se 0.83333333333333 0.41666666666667 0.84973701845225 78.960 > 33 41 Se 0.08333333333333 0.66666666666667 0.84973701845225 78.960 > 33 42 Se 0.33333333333333 0.66666666666667 0.84973701845225 78.960 > 33 43 Se 0.58333333333333 0.66666666666667 0.84973701845225 78.960 > 33 44 Se 0.83333333333333 0.66666666666667 0.84973701845225 78.960 > 33 45 Se 0.08333333333333 0.91666666666667 0.84973701845225 78.960 > 33 46 Se 0.33333333333333 0.91666666666667 0.84973701845225 78.960 > 33 47 Se 0.58333333333333 0.91666666666667 0.84973701845225 78.960 > 33 48 Se 0.83333333333333 0.91666666666667 0.84973701845225 78.960 > 33 49 Se 0.08333333333333 0.16666666666667 0.65026298154775 78.960 > 49 50 Se 0.33333333333333 0.16666666666667 0.65026298154775 78.960 > 49 51 Se 0.58333333333333 0.16666666666667 0.65026298154775 78.960 > 49 52 Se 0.83333333333333 0.16666666666667 0.65026298154775 78.960 > 49 53 Se 0.08333333333333 0.41666666666667 0.65026298154775 78.960 > 49 54 Se 0.33333333333333 0.41666666666667 0.65026298154775 78.960 > 49 55 Se 0.58333333333333 0.41666666666667 0.65026298154775 78.960 > 49 56 Se 0.83333333333333 0.41666666666667 0.65026298154775 78.960 > 49 57 Se 0.08333333333333 0.66666666666667 0.65026298154775 78.960 > 49 58 Se 0.33333333333333 0.66666666666667 0.65026298154775 78.960 > 49 59 Se 0.58333333333333 0.66666666666667 0.65026298154775 78.960 > 49 60 Se 0.83333333333333 0.66666666666667 0.65026298154775 78.960 > 49 61 Se 0.08333333333333 0.91666666666667 0.65026298154775 78.960 > 49 62 Se 0.33333333333333 0.91666666666667 0.65026298154775 78.960 > 49 63 Se 0.58333333333333 0.91666666666667 0.65026298154775 78.960 > 49 64 Se 0.83333333333333 0.91666666666667 0.65026298154775 78.960 > 49 65 Se 0.16666666666667 0.08333333333333 0.34973701845225 78.960 > 65 66 Se 0.41666666666667 0.08333333333333 0.34973701845225 78.960 > 65 67 Se 0.66666666666667 0.08333333333333 0.34973701845225 78.960 > 65 68 Se 0.91666666666667 0.08333333333333 0.34973701845225 78.960 > 65 69 Se 0.16666666666667 0.33333333333333 0.34973701845225 78.960 > 65 70 Se 0.41666666666667 0.33333333333333 0.34973701845225 78.960 > 65 71 Se 0.66666666666667 0.33333333333333 0.34973701845225 78.960 > 65 72 Se 0.91666666666667 0.33333333333333 0.34973701845225 78.960 > 65 73 Se 0.16666666666667 0.58333333333333 0.34973701845225 78.960 > 65 74 Se 0.41666666666667 0.58333333333333 0.34973701845225 78.960 > 65 75 Se 0.66666666666667 0.58333333333333 0.34973701845225 78.960 > 65 76 Se 0.91666666666667 0.58333333333333 0.34973701845225 78.960 > 65 77 Se 0.16666666666667 0.83333333333333 0.34973701845225 78.960 > 65 78 Se 0.41666666666667 0.83333333333333 0.34973701845225 78.960 > 65 79 Se 0.66666666666667 0.83333333333333 0.34973701845225 78.960 > 65 80 Se 0.91666666666667 0.83333333333333 0.34973701845225 78.960 > 65 81 Se 0.16666666666667 0.08333333333333 0.15026298154775 78.960 > 81 82 Se 0.41666666666667 0.08333333333333 0.15026298154775 78.960 > 81 83 Se 0.66666666666667 0.08333333333333 0.15026298154775 78.960 > 81 84 Se 0.91666666666667 0.08333333333333 0.15026298154775 78.960 > 81 85 Se 0.16666666666667 0.33333333333333 0.15026298154775 78.960 > 81 86 Se 0.41666666666667 0.33333333333333 0.15026298154775 78.960 > 81 87 Se 0.66666666666667 0.33333333333333 0.15026298154775 78.960 > 81 88 Se 0.91666666666667 0.33333333333333 0.15026298154775 78.960 > 81 89 Se 0.16666666666667 0.58333333333333 0.15026298154775 78.960 > 81 90 Se 0.41666666666667 0.58333333333333 0.15026298154775 78.960 > 81 91 Se 0.66666666666667 0.58333333333333 0.15026298154775 78.960 > 81 92 Se 0.91666666666667 0.58333333333333 0.15026298154775 78.960 > 81 93 Se 0.16666666666667 0.83333333333333 0.15026298154775 78.960 > 81 94 Se 0.41666666666667 0.83333333333333 0.15026298154775 78.960 > 81 95 Se 0.66666666666667 0.83333333333333 0.15026298154775 78.960 > 81 96 Se 0.91666666666667 0.83333333333333 0.15026298154775 78.960 > 81 97 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 > 97 98 Nb 0.25000000000000 0.00000000000000 0.75000000000000 92.906 > 97 99 Nb 0.50000000000000 0.00000000000000 0.75000000000000 92.906 > 97 100 Nb 0.75000000000000 0.00000000000000 0.75000000000000 92.906 > 97 101 Nb 0.00000000000000 0.25000000000000 0.75000000000000 92.906 > 97 102 Nb 0.25000000000000 0.25000000000000 0.75000000000000 92.906 > 97 103 Nb 0.50000000000000 0.25000000000000 0.75000000000000 92.906 > 97 104 Nb 0.75000000000000 0.25000000000000 0.75000000000000 92.906 > 97 105 Nb 0.00000000000000 0.50000000000000 0.75000000000000 92.906 > 97 106 Nb 0.25000000000000 0.50000000000000 0.75000000000000 92.906 > 97 107 Nb 0.50000000000000 0.50000000000000 0.75000000000000 92.906 > 97 108 Nb 0.75000000000000 0.50000000000000 0.75000000000000 92.906 > 97 109 Nb 0.00000000000000 0.75000000000000 0.75000000000000 92.906 > 97 110 Nb 0.25000000000000 0.75000000000000 0.75000000000000 92.906 > 97 111 Nb 0.50000000000000 0.75000000000000 0.75000000000000 92.906 > 97 112 Nb 0.75000000000000 0.75000000000000 0.75000000000000 92.906 > 97 113 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 > 113 114 Nb 0.25000000000000 0.00000000000000 0.25000000000000 92.906 > 113 115 Nb 0.50000000000000 0.00000000000000 0.25000000000000 92.906 > 113 116 Nb 0.75000000000000 0.00000000000000 0.25000000000000 92.906 > 113 117 Nb 0.00000000000000 0.25000000000000 0.25000000000000 92.906 > 113 118 Nb 0.25000000000000 0.25000000000000 0.25000000000000 92.906 > 113 119 Nb 0.50000000000000 0.25000000000000 0.25000000000000 92.906 > 113 120 Nb 0.75000000000000 0.25000000000000 0.25000000000000 92.906 > 113 121 Nb 0.00000000000000 0.50000000000000 0.25000000000000 92.906 > 113 122 Nb 0.25000000000000 0.50000000000000 0.25000000000000 92.906 > 113 123 Nb 0.50000000000000 0.50000000000000 0.25000000000000 92.906 > 113 124 Nb 0.75000000000000 0.50000000000000 0.25000000000000 92.906 > 113 125 Nb 0.00000000000000 0.75000000000000 0.25000000000000 92.906 > 113 126 Nb 0.25000000000000 0.75000000000000 0.25000000000000 92.906 > 113 127 Nb 0.50000000000000 0.75000000000000 0.25000000000000 92.906 > 113 128 Nb 0.75000000000000 0.75000000000000 0.25000000000000 92.906 > 113----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 15.2220992 0.0000000 0.0000000 0.0000000 15.2220992 0.0000000 0.0000000 0.0000000 6.4416877-------------------------- Born effective charges -------------------------- 1 K 0.8530004 0.0000000 0.0000000 0.0000000 0.8530004 0.0000000 0.0000000 0.0000000 2.1116305 2 K 0.8530004 0.0000000 0.0000000 0.0000000 0.8530004 0.0000000 0.0000000 0.0000000 2.1116305 3 Se 0.1159085 -0.0000000 0.0000000 -0.0000000 0.1159085 0.0000000 0.0000000 0.0000000 -0.7263119 4 Se 0.1159085 -0.0000000 0.0000000 -0.0000000 0.1159085 0.0000000 0.0000000 0.0000000 -0.7263119 5 Se 0.1159085 -0.0000000 0.0000000 -0.0000000 0.1159085 0.0000000 0.0000000 0.0000000 -0.7263119 6 Se 0.1159085 -0.0000000 0.0000000 -0.0000000 0.1159085 0.0000000 0.0000000 0.0000000 -0.7263119 7 Nb -1.0848173 -0.0000000 0.0000000 -0.0000000 -1.0848173 0.0000000 0.0000000 0.0000000 -0.6590066 8 Nb -1.0848173 -0.0000000 0.0000000 -0.0000000 -1.0848173 0.0000000 0.0000000 0.0000000 -0.6590066----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 97, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 (xxy) 0.00000001 (xxy) 0.00000001 (xyx)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 22:38:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 22:38:01]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [4 4 1]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P6_3/mmc (194)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.571165836290296 0.000000000000000 0.000000000000000 b -1.785582918145148 3.092720335354496 0.000000000000000 c 0.000000000000000 0.000000000000000 16.243036810000000Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 2 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 3 Se 0.33333333333333 0.66666666666667 0.84973701845225 78.960 4 Se 0.33333333333333 0.66666666666667 0.65026298154775 78.960 5 Se 0.66666666666667 0.33333333333333 0.34973701845225 78.960 6 Se 0.66666666666667 0.33333333333333 0.15026298154775 78.960 7 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 8 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906-------------------------------- supercell ---------------------------------Lattice vectors: a 14.284663345161183 0.000000000000000 0.000000000000000 b -7.142331672580592 12.370881341417984 0.000000000000000 c 0.000000000000000 0.000000000000000 16.243036810000000Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.25000000000000 0.00000000000000 0.00000000000000 39.098 > 1 3 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 1 4 K 0.75000000000000 0.00000000000000 0.00000000000000 39.098 > 1 5 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 1 6 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 1 7 K 0.50000000000000 0.25000000000000 0.00000000000000 39.098 > 1 8 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 1 9 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 1 10 K 0.25000000000000 0.50000000000000 0.00000000000000 39.098 > 1 11 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 1 12 K 0.75000000000000 0.50000000000000 0.00000000000000 39.098 > 1 13 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 1 14 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 1 15 K 0.50000000000000 0.75000000000000 0.00000000000000 39.098 > 1 16 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 1 17 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 17 18 K 0.25000000000000 0.00000000000000 0.50000000000000 39.098 > 17 19 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 17 20 K 0.75000000000000 0.00000000000000 0.50000000000000 39.098 > 17 21 K 0.00000000000000 0.25000000000000 0.50000000000000 39.098 > 17 22 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 17 23 K 0.50000000000000 0.25000000000000 0.50000000000000 39.098 > 17 24 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 17 25 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 17 26 K 0.25000000000000 0.50000000000000 0.50000000000000 39.098 > 17 27 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 17 28 K 0.75000000000000 0.50000000000000 0.50000000000000 39.098 > 17 29 K 0.00000000000000 0.75000000000000 0.50000000000000 39.098 > 17 30 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 17 31 K 0.50000000000000 0.75000000000000 0.50000000000000 39.098 > 17 32 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 17 33 Se 0.08333333333333 0.16666666666667 0.84973701845225 78.960 > 33 34 Se 0.33333333333333 0.16666666666667 0.84973701845225 78.960 > 33 35 Se 0.58333333333333 0.16666666666667 0.84973701845225 78.960 > 33 36 Se 0.83333333333333 0.16666666666667 0.84973701845225 78.960 > 33 37 Se 0.08333333333333 0.41666666666667 0.84973701845225 78.960 > 33 38 Se 0.33333333333333 0.41666666666667 0.84973701845225 78.960 > 33 39 Se 0.58333333333333 0.41666666666667 0.84973701845225 78.960 > 33 40 Se 0.83333333333333 0.41666666666667 0.84973701845225 78.960 > 33 41 Se 0.08333333333333 0.66666666666667 0.84973701845225 78.960 > 33 42 Se 0.33333333333333 0.66666666666667 0.84973701845225 78.960 > 33 43 Se 0.58333333333333 0.66666666666667 0.84973701845225 78.960 > 33 44 Se 0.83333333333333 0.66666666666667 0.84973701845225 78.960 > 33 45 Se 0.08333333333333 0.91666666666667 0.84973701845225 78.960 > 33 46 Se 0.33333333333333 0.91666666666667 0.84973701845225 78.960 > 33 47 Se 0.58333333333333 0.91666666666667 0.84973701845225 78.960 > 33 48 Se 0.83333333333333 0.91666666666667 0.84973701845225 78.960 > 33 49 Se 0.08333333333333 0.16666666666667 0.65026298154775 78.960 > 49 50 Se 0.33333333333333 0.16666666666667 0.65026298154775 78.960 > 49 51 Se 0.58333333333333 0.16666666666667 0.65026298154775 78.960 > 49 52 Se 0.83333333333333 0.16666666666667 0.65026298154775 78.960 > 49 53 Se 0.08333333333333 0.41666666666667 0.65026298154775 78.960 > 49 54 Se 0.33333333333333 0.41666666666667 0.65026298154775 78.960 > 49 55 Se 0.58333333333333 0.41666666666667 0.65026298154775 78.960 > 49 56 Se 0.83333333333333 0.41666666666667 0.65026298154775 78.960 > 49 57 Se 0.08333333333333 0.66666666666667 0.65026298154775 78.960 > 49 58 Se 0.33333333333333 0.66666666666667 0.65026298154775 78.960 > 49 59 Se 0.58333333333333 0.66666666666667 0.65026298154775 78.960 > 49 60 Se 0.83333333333333 0.66666666666667 0.65026298154775 78.960 > 49 61 Se 0.08333333333333 0.91666666666667 0.65026298154775 78.960 > 49 62 Se 0.33333333333333 0.91666666666667 0.65026298154775 78.960 > 49 63 Se 0.58333333333333 0.91666666666667 0.65026298154775 78.960 > 49 64 Se 0.83333333333333 0.91666666666667 0.65026298154775 78.960 > 49 65 Se 0.16666666666667 0.08333333333333 0.34973701845225 78.960 > 65 66 Se 0.41666666666667 0.08333333333333 0.34973701845225 78.960 > 65 67 Se 0.66666666666667 0.08333333333333 0.34973701845225 78.960 > 65 68 Se 0.91666666666667 0.08333333333333 0.34973701845225 78.960 > 65 69 Se 0.16666666666667 0.33333333333333 0.34973701845225 78.960 > 65 70 Se 0.41666666666667 0.33333333333333 0.34973701845225 78.960 > 65 71 Se 0.66666666666667 0.33333333333333 0.34973701845225 78.960 > 65 72 Se 0.91666666666667 0.33333333333333 0.34973701845225 78.960 > 65 73 Se 0.16666666666667 0.58333333333333 0.34973701845225 78.960 > 65 74 Se 0.41666666666667 0.58333333333333 0.34973701845225 78.960 > 65 75 Se 0.66666666666667 0.58333333333333 0.34973701845225 78.960 > 65 76 Se 0.91666666666667 0.58333333333333 0.34973701845225 78.960 > 65 77 Se 0.16666666666667 0.83333333333333 0.34973701845225 78.960 > 65 78 Se 0.41666666666667 0.83333333333333 0.34973701845225 78.960 > 65 79 Se 0.66666666666667 0.83333333333333 0.34973701845225 78.960 > 65 80 Se 0.91666666666667 0.83333333333333 0.34973701845225 78.960 > 65 81 Se 0.16666666666667 0.08333333333333 0.15026298154775 78.960 > 81 82 Se 0.41666666666667 0.08333333333333 0.15026298154775 78.960 > 81 83 Se 0.66666666666667 0.08333333333333 0.15026298154775 78.960 > 81 84 Se 0.91666666666667 0.08333333333333 0.15026298154775 78.960 > 81 85 Se 0.16666666666667 0.33333333333333 0.15026298154775 78.960 > 81 86 Se 0.41666666666667 0.33333333333333 0.15026298154775 78.960 > 81 87 Se 0.66666666666667 0.33333333333333 0.15026298154775 78.960 > 81 88 Se 0.91666666666667 0.33333333333333 0.15026298154775 78.960 > 81 89 Se 0.16666666666667 0.58333333333333 0.15026298154775 78.960 > 81 90 Se 0.41666666666667 0.58333333333333 0.15026298154775 78.960 > 81 91 Se 0.66666666666667 0.58333333333333 0.15026298154775 78.960 > 81 92 Se 0.91666666666667 0.58333333333333 0.15026298154775 78.960 > 81 93 Se 0.16666666666667 0.83333333333333 0.15026298154775 78.960 > 81 94 Se 0.41666666666667 0.83333333333333 0.15026298154775 78.960 > 81 95 Se 0.66666666666667 0.83333333333333 0.15026298154775 78.960 > 81 96 Se 0.91666666666667 0.83333333333333 0.15026298154775 78.960 > 81 97 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 > 97 98 Nb 0.25000000000000 0.00000000000000 0.75000000000000 92.906 > 97 99 Nb 0.50000000000000 0.00000000000000 0.75000000000000 92.906 > 97 100 Nb 0.75000000000000 0.00000000000000 0.75000000000000 92.906 > 97 101 Nb 0.00000000000000 0.25000000000000 0.75000000000000 92.906 > 97 102 Nb 0.25000000000000 0.25000000000000 0.75000000000000 92.906 > 97 103 Nb 0.50000000000000 0.25000000000000 0.75000000000000 92.906 > 97 104 Nb 0.75000000000000 0.25000000000000 0.75000000000000 92.906 > 97 105 Nb 0.00000000000000 0.50000000000000 0.75000000000000 92.906 > 97 106 Nb 0.25000000000000 0.50000000000000 0.75000000000000 92.906 > 97 107 Nb 0.50000000000000 0.50000000000000 0.75000000000000 92.906 > 97 108 Nb 0.75000000000000 0.50000000000000 0.75000000000000 92.906 > 97 109 Nb 0.00000000000000 0.75000000000000 0.75000000000000 92.906 > 97 110 Nb 0.25000000000000 0.75000000000000 0.75000000000000 92.906 > 97 111 Nb 0.50000000000000 0.75000000000000 0.75000000000000 92.906 > 97 112 Nb 0.75000000000000 0.75000000000000 0.75000000000000 92.906 > 97 113 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 > 113 114 Nb 0.25000000000000 0.00000000000000 0.25000000000000 92.906 > 113 115 Nb 0.50000000000000 0.00000000000000 0.25000000000000 92.906 > 113 116 Nb 0.75000000000000 0.00000000000000 0.25000000000000 92.906 > 113 117 Nb 0.00000000000000 0.25000000000000 0.25000000000000 92.906 > 113 118 Nb 0.25000000000000 0.25000000000000 0.25000000000000 92.906 > 113 119 Nb 0.50000000000000 0.25000000000000 0.25000000000000 92.906 > 113 120 Nb 0.75000000000000 0.25000000000000 0.25000000000000 92.906 > 113 121 Nb 0.00000000000000 0.50000000000000 0.25000000000000 92.906 > 113 122 Nb 0.25000000000000 0.50000000000000 0.25000000000000 92.906 > 113 123 Nb 0.50000000000000 0.50000000000000 0.25000000000000 92.906 > 113 124 Nb 0.75000000000000 0.50000000000000 0.25000000000000 92.906 > 113 125 Nb 0.00000000000000 0.75000000000000 0.25000000000000 92.906 > 113 126 Nb 0.25000000000000 0.75000000000000 0.25000000000000 92.906 > 113 127 Nb 0.50000000000000 0.75000000000000 0.25000000000000 92.906 > 113 128 Nb 0.75000000000000 0.75000000000000 0.25000000000000 92.906 > 113----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 15.2220992 0.0000000 0.0000000 0.0000000 15.2220992 0.0000000 0.0000000 0.0000000 6.4416877-------------------------- Born effective charges -------------------------- 1 K 0.8530004 0.0000000 0.0000000 0.0000000 0.8530004 0.0000000 0.0000000 0.0000000 2.1116305 2 K 0.8530004 0.0000000 0.0000000 0.0000000 0.8530004 0.0000000 0.0000000 0.0000000 2.1116305 3 Se 0.1159085 -0.0000000 0.0000000 -0.0000000 0.1159085 0.0000000 0.0000000 0.0000000 -0.7263119 4 Se 0.1159085 -0.0000000 0.0000000 -0.0000000 0.1159085 0.0000000 0.0000000 0.0000000 -0.7263119 5 Se 0.1159085 -0.0000000 0.0000000 -0.0000000 0.1159085 0.0000000 0.0000000 0.0000000 -0.7263119 6 Se 0.1159085 -0.0000000 0.0000000 -0.0000000 0.1159085 0.0000000 0.0000000 0.0000000 -0.7263119 7 Nb -1.0848173 -0.0000000 0.0000000 -0.0000000 -1.0848173 0.0000000 0.0000000 0.0000000 -0.6590066 8 Nb -1.0848173 -0.0000000 0.0000000 -0.0000000 -1.0848173 0.0000000 0.0000000 0.0000000 -0.6590066----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000001 (xxy) 0.00000001 (xxy) 0.00000001 (xyx)Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 16 16 3 ]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: 0.74, Number of G-points: 305, Lambda: 0.27Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/60) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.183 ( 0.000 0.000 0.000) 0.000 1.183 ( 0.000 0.000 0.000) 0.000 2.227 ( 0.000 0.000 0.000) 0.000 2.747 ( 0.000 0.000 0.000) 0.000 2.747 ( 0.000 0.000 0.000) 0.000 3.129 ( 0.000 0.000 0.000) 0.000 3.129 ( 0.000 0.000 0.000) 0.000 4.736 ( 0.000 0.000 0.000) 0.000 4.736 ( 0.000 0.000 0.000) 0.000 4.842 ( 0.000 0.000 0.000) 0.000 4.842 ( 0.000 0.000 0.000) 0.000 4.926 ( 0.000 0.000 0.000) 0.000 5.217 ( 0.000 0.000 0.000) 0.000 6.799 ( 0.000 0.000 0.000) 0.000 7.310 ( 0.000 0.000 0.000) 0.000 7.838 ( 0.000 0.000 0.000) 0.000 7.838 ( 0.000 0.000 0.000) 0.000 7.843 ( 0.000 0.000 0.000) 0.000 7.843 ( 0.000 0.000 0.000) 0.000 9.254 ( 0.000 0.000 0.000) 0.000 9.264 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/60) =======================q-point: ( 0.06 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.501 ( 22.487 12.983 0.000) 25.966 0.527 ( 22.147 12.787 0.000) 25.574 0.929 ( 39.153 22.605 0.000) 45.210 1.319 ( 10.865 6.273 0.000) 12.546 1.463 ( 20.590 11.887 0.000) 23.775 2.072 ( -10.156 -5.864 0.000) 11.727 2.762 ( 1.240 0.716 0.000) 1.432 2.977 ( 17.118 9.883 0.000) 19.766 3.156 ( 2.225 1.285 0.000) 2.569 3.339 ( 7.767 4.484 0.000) 8.969 4.623 ( -8.114 -4.684 0.000) 9.369 4.751 ( 1.269 0.732 0.000) 1.465 4.759 ( -11.231 -6.484 0.000) 12.969 4.859 ( 1.438 0.830 0.000) 1.661 4.912 ( 5.590 3.228 0.000) 6.455 5.327 ( 8.011 4.625 0.000) 9.251 6.733 ( -5.384 -3.108 0.000) 6.216 7.096 ( -13.865 -8.005 0.000) 16.010 7.833 ( -0.406 -0.234 0.000) 0.469 7.838 ( -0.453 -0.262 0.000) 0.523 7.879 ( 1.673 0.966 0.000) 1.932 7.913 ( 3.660 2.113 0.000) 4.226 9.199 ( -4.715 -2.722 0.000) 5.444 9.207 ( -4.784 -2.762 0.000) 5.524======================= Grid point 2 (3/60) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 146Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.023 ( 20.107 11.609 0.000) 23.217 1.053 ( 24.462 14.123 0.000) 28.246 1.640 ( 15.584 8.997 0.000) 17.995 1.802 ( 34.485 19.910 0.000) 39.820 1.885 ( -3.873 -2.236 0.000) 4.472 2.011 ( 25.566 14.761 0.000) 29.521 2.803 ( 2.244 1.296 0.000) 2.591 3.230 ( 4.098 2.366 0.000) 4.731 3.446 ( 21.538 12.435 0.000) 24.870 3.575 ( 11.694 6.751 0.000) 13.503 4.416 ( -8.841 -5.104 0.000) 10.209 4.564 ( -3.406 -1.966 0.000) 3.933 4.793 ( 2.211 1.276 0.000) 2.553 4.906 ( 2.566 1.481 0.000) 2.963 5.081 ( 8.426 4.865 0.000) 9.729 5.542 ( 9.770 5.640 0.000) 11.281 6.568 ( -8.262 -4.770 0.000) 9.540 6.773 ( -13.448 -7.764 0.000) 15.528 7.818 ( -0.897 -0.518 0.000) 1.036 7.822 ( -0.994 -0.574 0.000) 1.148 7.919 ( 1.488 0.859 0.000) 1.718 7.975 ( 1.612 0.931 0.000) 1.862 9.040 ( -8.675 -5.008 0.000) 10.016 9.047 ( -8.782 -5.070 0.000) 10.141======================= Grid point 3 (4/60) =======================q-point: ( 0.19 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.456 ( 16.853 9.730 0.000) 19.461 1.603 ( 21.412 12.362 0.000) 24.725 1.956 ( 10.925 6.307 0.000) 12.615 2.010 ( 15.623 9.020 0.000) 18.040 2.445 ( 21.669 12.510 0.000) 25.021 2.700 ( 31.869 18.400 0.000) 36.800 2.864 ( 2.838 1.639 0.000) 3.277 3.342 ( 5.316 3.069 0.000) 6.139 3.846 ( 10.911 6.299 0.000) 12.599 3.924 ( 17.349 10.016 0.000) 20.033 4.246 ( -4.030 -2.327 0.000) 4.653 4.614 ( 6.795 3.923 0.000) 7.846 4.851 ( 2.661 1.536 0.000) 3.072 4.974 ( 3.158 1.823 0.000) 3.647 5.286 ( 8.753 5.053 0.000) 10.107 5.760 ( 8.534 4.927 0.000) 9.854 6.362 ( -9.297 -5.367 0.000) 10.735 6.470 ( -12.324 -7.115 0.000) 14.230 7.790 ( -1.517 -0.876 0.000) 1.752 7.792 ( -1.483 -0.856 0.000) 1.713 7.939 ( 0.057 0.033 0.000) 0.066 7.989 ( -0.335 -0.193 0.000) 0.387 8.805 ( -11.243 -6.491 0.000) 12.982 8.809 ( -11.317 -6.534 0.000) 13.068======================= Grid point 4 (5/60) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 146Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.803 ( 12.808 7.395 0.000) 14.789 2.041 ( 17.865 10.314 0.000) 20.628 2.350 ( 13.199 7.621 0.000) 15.241 2.365 ( 21.267 12.279 0.000) 24.558 2.888 ( 16.620 9.595 0.000) 19.191 2.932 ( 2.951 1.704 0.000) 3.407 3.400 ( 27.107 15.650 0.000) 31.301 3.471 ( 5.641 3.257 0.000) 6.514 4.028 ( -3.775 -2.179 0.000) 4.359 4.073 ( 8.840 5.104 0.000) 10.208 4.436 ( 15.228 8.792 0.000) 17.584 4.820 ( 9.490 5.479 0.000) 10.958 4.913 ( 2.628 1.517 0.000) 3.035 5.049 ( 3.159 1.824 0.000) 3.648 5.473 ( 7.054 4.073 0.000) 8.145 5.923 ( 5.142 2.969 0.000) 5.937 6.121 ( -11.228 -6.483 0.000) 12.965 6.229 ( -7.909 -4.566 0.000) 9.133 7.749 ( -1.974 -1.140 0.000) 2.280 7.753 ( -1.805 -1.042 0.000) 2.084 7.921 ( -1.576 -0.910 0.000) 1.819 7.960 ( -2.150 -1.241 0.000) 2.483 8.530 ( -11.912 -6.877 0.000) 13.755 8.534 ( -11.846 -6.839 0.000) 13.679======================= Grid point 5 (6/60) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.053 ( 8.637 4.986 0.000) 9.973 2.481 ( 19.734 11.393 0.000) 22.786 2.618 ( 9.636 5.563 0.000) 11.127 2.848 ( 19.016 10.979 0.000) 21.958 2.998 ( 2.613 1.509 0.000) 3.018 3.224 ( 12.249 7.072 0.000) 14.144 3.597 ( 4.979 2.875 0.000) 5.749 3.892 ( 12.965 7.485 0.000) 14.970 3.943 ( -2.750 -1.588 0.000) 3.176 4.321 ( 14.464 8.351 0.000) 16.702 4.745 ( 10.425 6.019 0.000) 12.038 4.970 ( 2.222 1.283 0.000) 2.566 4.986 ( 3.168 1.829 0.000) 3.658 5.118 ( 2.676 1.545 0.000) 3.090 5.607 ( 4.387 2.533 0.000) 5.066 5.894 ( -6.778 -3.913 0.000) 7.827 5.991 ( 0.609 0.352 0.000) 0.703 6.083 ( -4.963 -2.866 0.000) 5.731 7.702 ( -1.961 -1.132 0.000) 2.265 7.710 ( -1.822 -1.052 0.000) 2.103 7.870 ( -2.656 -1.533 0.000) 3.067 7.893 ( -3.450 -1.992 0.000) 3.984 8.266 ( -10.368 -5.986 0.000) 11.972 8.273 ( -10.224 -5.903 0.000) 11.806======================= Grid point 6 (7/60) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 146Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.211 ( 4.984 2.877 0.000) 5.755 2.798 ( 5.904 3.409 0.000) 6.818 2.937 ( 18.390 10.618 0.000) 21.235 3.051 ( 1.926 1.112 0.000) 2.224 3.214 ( 11.913 6.878 0.000) 13.756 3.459 ( 7.844 4.529 0.000) 9.057 3.698 ( 3.551 2.050 0.000) 4.100 3.922 ( 1.221 0.705 0.000) 1.410 4.051 ( 3.658 2.112 0.000) 4.224 4.701 ( 13.218 7.632 0.000) 15.263 4.911 ( 4.075 2.353 0.000) 4.705 4.947 ( -3.390 -1.957 0.000) 3.914 5.015 ( 1.579 0.911 0.000) 1.823 5.172 ( 1.892 1.092 0.000) 2.185 5.667 ( 0.168 0.097 0.000) 0.194 5.838 ( 1.049 0.606 0.000) 1.211 5.967 ( -1.729 -0.998 0.000) 1.997 5.985 ( -3.529 -2.037 0.000) 4.075 7.661 ( -1.501 -0.866 0.000) 1.733 7.672 ( -1.426 -0.823 0.000) 1.647 7.804 ( -2.912 -1.681 0.000) 3.362 7.808 ( -3.479 -2.008 0.000) 4.017 8.060 ( -7.140 -4.122 0.000) 8.244 8.070 ( -6.963 -4.020 0.000) 8.040======================= Grid point 7 (8/60) =======================q-point: ( 0.44 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.292 ( 2.170 1.253 0.000) 2.505 2.897 ( 2.674 1.544 0.000) 3.088 3.086 ( 1.016 0.586 0.000) 1.173 3.239 ( 5.527 3.191 0.000) 6.381 3.478 ( 13.044 7.531 0.000) 15.062 3.588 ( 3.194 1.844 0.000) 3.688 3.760 ( 1.793 1.035 0.000) 2.070 3.963 ( 0.407 0.235 0.000) 0.470 4.150 ( 5.715 3.300 0.000) 6.599 4.629 ( -10.861 -6.271 0.000) 12.541 4.975 ( 2.356 1.360 0.000) 2.721 5.043 ( 0.813 0.469 0.000) 0.939 5.143 ( 12.341 7.125 0.000) 14.250 5.205 ( 0.968 0.559 0.000) 1.118 5.594 ( -5.685 -3.282 0.000) 6.564 5.828 ( -3.458 -1.997 0.000) 3.993 5.953 ( 0.530 0.306 0.000) 0.612 5.958 ( 1.619 0.935 0.000) 1.869 7.634 ( -0.782 -0.452 0.000) 0.903 7.646 ( -0.760 -0.439 0.000) 0.878 7.732 ( -2.443 -1.411 0.000) 2.821 7.752 ( -1.686 -0.973 0.000) 1.947 7.936 ( -3.506 -2.024 0.000) 4.048 7.951 ( -3.257 -1.880 0.000) 3.761======================= Grid point 8 (9/60) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.317 ( 0.000 0.000 0.000) 0.000 2.928 ( 0.000 0.000 0.000) 0.000 3.098 ( 0.000 0.000 0.000) 0.000 3.284 ( 0.000 0.000 0.000) 0.000 3.621 ( 0.000 0.000 0.000) 0.000 3.697 ( 0.000 0.000 0.000) 0.000 3.781 ( 0.000 0.000 0.000) 0.000 3.925 ( -0.000 -0.000 0.000) 0.000 4.283 ( 0.000 0.000 0.000) 0.000 4.429 ( -0.000 -0.000 0.000) 0.000 5.018 ( 0.000 0.000 0.000) 0.000 5.053 ( 0.000 0.000 0.000) 0.000 5.216 ( 0.000 0.000 0.000) 0.000 5.313 ( 0.000 0.000 0.000) 0.000 5.500 ( 0.000 0.000 0.000) 0.000 5.761 ( 0.000 0.000 0.000) 0.000 5.964 ( 0.000 0.000 0.000) 0.000 5.986 ( 0.000 0.000 0.000) 0.000 7.625 ( 0.000 0.000 0.000) 0.000 7.637 ( 0.000 0.000 0.000) 0.000 7.702 ( -0.000 -0.000 0.000) 0.000 7.732 ( 0.000 0.000 0.000) 0.000 7.895 ( 0.000 0.000 0.000) 0.000 7.914 ( -0.000 -0.000 0.000) 0.000======================= Grid point 18 (10/60) =======================q-point: ( 0.06 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.899 ( 13.927 24.123 0.000) 27.855 0.935 ( 13.350 23.123 0.000) 26.700 1.449 ( 12.715 22.023 0.000) 25.430 1.680 ( 17.642 30.557 0.000) 35.284 1.824 ( 12.628 21.872 0.000) 25.255 1.914 ( -4.118 -7.132 0.000) 8.235 2.800 ( 1.708 2.959 0.000) 3.417 3.207 ( 2.147 3.718 0.000) 4.293 3.306 ( 11.955 20.707 0.000) 23.911 3.504 ( 6.454 11.178 0.000) 12.907 4.468 ( -5.464 -9.464 0.000) 10.928 4.595 ( -3.788 -6.562 0.000) 7.577 4.788 ( 1.530 2.649 0.000) 3.059 4.888 ( 1.288 2.231 0.000) 2.576 5.028 ( 4.490 7.777 0.000) 8.980 5.480 ( 5.545 9.605 0.000) 11.090 6.618 ( -4.487 -7.771 0.000) 8.973 6.857 ( -7.973 -13.810 0.000) 15.946 7.826 ( -0.319 -0.552 0.000) 0.638 7.829 ( -0.381 -0.659 0.000) 0.761 7.908 ( 0.905 1.567 0.000) 1.810 7.961 ( 1.147 1.986 0.000) 2.294 9.092 ( -4.461 -7.726 0.000) 8.922 9.099 ( -4.520 -7.829 0.000) 9.040======================= Grid point 19 (11/60) =======================q-point: ( 0.12 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.385 ( 11.442 21.873 0.000) 24.685 1.420 ( 18.037 21.085 0.000) 27.747 1.865 ( 14.735 14.537 0.000) 20.699 1.866 ( 3.494 1.437 0.000) 3.778 2.258 ( 15.438 19.092 0.000) 24.553 2.405 ( 26.094 25.985 0.000) 36.826 2.876 ( 1.737 5.887 0.000) 6.138 3.301 ( 3.706 4.477 0.000) 5.812 3.752 ( 15.918 16.881 0.000) 23.203 3.756 ( 8.850 10.579 0.000) 13.793 4.278 ( -5.366 -7.915 0.000) 9.563 4.566 ( 2.846 2.963 0.000) 4.108 4.850 ( 1.517 4.101 0.000) 4.372 4.948 ( 2.496 2.707 0.000) 3.682 5.208 ( 6.816 7.423 0.000) 10.077 5.685 ( 7.009 7.914 0.000) 10.572 6.437 ( -6.742 -7.843 0.000) 10.343 6.570 ( -9.784 -11.776 0.000) 15.310 7.809 ( -1.091 -0.436 0.000) 1.175 7.810 ( -1.075 -0.530 0.000) 1.199 7.931 ( 0.553 0.092 0.000) 0.561 7.983 ( 0.359 -0.270 0.000) 0.449 8.895 ( -7.960 -9.199 0.000) 12.165 8.900 ( -8.032 -9.277 0.000) 12.271======================= Grid point 20 (12/60) =======================q-point: ( 0.19 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.767 ( 8.015 19.674 0.000) 21.243 1.893 ( 13.771 15.802 0.000) 20.961 2.109 ( 18.175 8.850 0.000) 20.216 2.247 ( 11.863 14.191 0.000) 18.497 2.695 ( 16.684 11.686 0.000) 20.369 2.976 ( 0.744 9.493 0.000) 9.522 3.105 ( 25.798 20.534 0.000) 32.972 3.423 ( 4.738 4.993 0.000) 6.883 3.999 ( 7.520 8.410 0.000) 11.282 4.060 ( -1.611 -0.043 0.000) 1.611 4.245 ( 13.620 5.501 0.000) 14.689 4.723 ( 8.084 6.643 0.000) 10.463 4.921 ( 1.176 5.108 0.000) 5.242 5.025 ( 2.697 3.205 0.000) 4.189 5.399 ( 6.839 5.977 0.000) 9.082 5.866 ( 5.665 5.074 0.000) 7.605 6.226 ( -8.957 -8.014 0.000) 12.019 6.295 ( -7.869 -9.784 0.000) 12.556 7.778 ( -1.954 -0.350 0.000) 1.985 7.780 ( -1.858 -0.339 0.000) 1.889 7.925 ( -0.498 -1.522 0.000) 1.601 7.967 ( -0.836 -2.075 0.000) 2.237 8.640 ( -9.901 -9.571 0.000) 13.771 8.644 ( -9.910 -9.568 0.000) 13.775======================= Grid point 21 (13/60) =======================q-point: ( 0.25 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.059 ( 4.145 17.091 0.000) 17.586 2.293 ( 15.996 14.117 0.000) 21.334 2.554 ( 20.323 6.852 0.000) 21.447 2.556 ( 8.003 12.440 0.000) 14.792 3.069 ( 14.291 8.264 0.000) 16.509 3.095 ( -0.341 13.567 0.000) 13.571 3.551 ( 5.233 5.020 0.000) 7.251 3.693 ( 19.338 11.789 0.000) 22.649 3.968 ( -3.033 -3.543 0.000) 4.664 4.205 ( 8.301 7.998 0.000) 11.527 4.575 ( 13.841 5.028 0.000) 14.726 4.923 ( 6.652 3.986 0.000) 7.754 4.992 ( 0.591 5.707 0.000) 5.737 5.102 ( 2.179 3.431 0.000) 4.065 5.557 ( 5.109 4.141 0.000) 6.576 5.971 ( 2.357 1.488 0.000) 2.787 5.974 ( -8.724 -7.683 0.000) 11.625 6.115 ( -4.167 -6.559 0.000) 7.770 7.735 ( -2.486 -0.220 0.000) 2.496 7.740 ( -2.282 -0.336 0.000) 2.307 7.885 ( -1.548 -2.650 0.000) 3.069 7.914 ( -2.044 -3.245 0.000) 3.835 8.371 ( -9.833 -8.649 0.000) 13.095 8.376 ( -9.723 -8.591 0.000) 12.974======================= Grid point 22 (14/60) =======================q-point: ( 0.31 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.259 ( 0.364 14.787 0.000) 14.792 2.734 ( 17.922 13.105 0.000) 22.202 2.776 ( 4.352 9.766 0.000) 10.692 2.895 ( 13.262 1.061 0.000) 13.304 3.243 ( 0.695 14.428 0.000) 14.445 3.356 ( 10.163 6.025 0.000) 11.815 3.677 ( 3.377 5.100 0.000) 6.117 3.916 ( 0.041 -0.235 0.000) 0.239 3.979 ( 6.769 1.483 0.000) 6.929 4.518 ( 15.864 10.168 0.000) 18.843 4.797 ( 8.400 -0.048 0.000) 8.400 4.972 ( -2.022 -3.565 0.000) 4.099 5.053 ( -0.211 5.562 0.000) 5.566 5.168 ( 1.363 3.653 0.000) 3.899 5.657 ( 2.288 2.302 0.000) 3.246 5.828 ( -1.219 -2.441 0.000) 2.728 5.977 ( -1.084 -1.825 0.000) 2.123 5.999 ( -2.439 -5.317 0.000) 5.849 7.690 ( -2.353 -0.107 0.000) 2.355 7.697 ( -2.129 -0.354 0.000) 2.159 7.823 ( -2.034 -3.053 0.000) 3.668 7.836 ( -2.764 -3.459 0.000) 4.427 8.137 ( -7.720 -6.590 0.000) 10.150 8.145 ( -7.565 -6.585 0.000) 10.029======================= Grid point 23 (15/60) =======================q-point: ( 0.38 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.376 ( -2.853 13.064 0.000) 13.372 2.910 ( 1.186 7.246 0.000) 7.342 3.055 ( 4.734 1.476 0.000) 4.959 3.133 ( 12.404 7.690 0.000) 14.594 3.394 ( 4.989 8.851 0.000) 10.160 3.545 ( 5.497 4.290 0.000) 6.973 3.762 ( 0.907 3.843 0.000) 3.949 3.964 ( 1.682 3.850 0.000) 4.202 4.071 ( 5.243 0.178 0.000) 5.246 4.724 ( -6.225 -5.614 0.000) 8.382 4.883 ( 4.487 -3.426 0.000) 5.645 4.969 ( 12.910 4.277 0.000) 13.600 5.097 ( -0.796 5.360 0.000) 5.418 5.221 ( 0.017 3.945 0.000) 3.945 5.656 ( -3.827 -1.357 0.000) 4.060 5.831 ( 0.456 -2.269 0.000) 2.314 5.928 ( 0.583 -2.800 0.000) 2.860 5.937 ( 0.151 -1.931 0.000) 1.936 7.655 ( -1.629 0.068 0.000) 1.631 7.661 ( -1.492 -0.274 0.000) 1.517 7.754 ( -2.300 -2.794 0.000) 3.619 7.762 ( -1.735 -2.572 0.000) 3.103 7.975 ( -4.511 -4.206 0.000) 6.167 7.987 ( -4.217 -4.127 0.000) 5.901======================= Grid point 24 (16/60) =======================q-point: ( 0.44 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.429 ( -5.383 11.799 0.000) 12.969 2.970 ( -1.437 5.334 0.000) 5.524 3.117 ( 0.046 2.877 0.000) 2.877 3.256 ( 1.911 -1.384 0.000) 2.359 3.635 ( 0.570 3.193 0.000) 3.244 3.651 ( 9.358 8.743 0.000) 12.807 3.790 ( -0.262 1.424 0.000) 1.448 3.969 ( -4.216 0.259 0.000) 4.224 4.201 ( 7.944 1.393 0.000) 8.065 4.489 ( -8.742 -6.797 0.000) 11.073 4.922 ( 4.268 -3.957 0.000) 5.820 5.141 ( -1.310 6.712 0.000) 6.839 5.229 ( 9.421 0.901 0.000) 9.464 5.241 ( -1.612 2.632 0.000) 3.086 5.535 ( -4.928 -2.072 0.000) 5.346 5.759 ( -1.938 -4.344 0.000) 4.757 5.944 ( 1.502 -1.317 0.000) 1.997 5.958 ( 2.471 -1.104 0.000) 2.706 7.637 ( -0.663 0.431 0.000) 0.791 7.640 ( -0.665 -0.127 0.000) 0.677 7.704 ( -0.915 -1.079 0.000) 1.415 7.723 ( -0.153 -1.872 0.000) 1.878 7.894 ( -1.101 -2.038 0.000) 2.316 7.912 ( -0.913 -1.976 0.000) 2.177======================= Grid point 35 (17/60) =======================q-point: ( 0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 146Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.828 ( 11.895 20.603 0.000) 23.790 1.867 ( 12.786 22.146 0.000) 25.572 1.974 ( 5.664 9.810 0.000) 11.328 2.207 ( 10.614 18.385 0.000) 21.229 2.597 ( 9.127 15.808 0.000) 18.254 2.971 ( 16.154 27.980 0.000) 32.308 3.029 ( 5.126 8.879 0.000) 10.252 3.407 ( 3.444 5.966 0.000) 6.889 3.976 ( 6.113 10.587 0.000) 12.225 4.098 ( 9.612 16.648 0.000) 19.223 4.117 ( -4.279 -7.411 0.000) 8.557 4.685 ( 4.728 8.188 0.000) 9.455 4.943 ( 2.745 4.754 0.000) 5.489 5.016 ( 2.330 4.036 0.000) 4.661 5.367 ( 4.611 7.987 0.000) 9.223 5.840 ( 4.012 6.950 0.000) 8.025 6.266 ( -5.067 -8.777 0.000) 10.135 6.312 ( -7.742 -13.410 0.000) 15.484 7.797 ( -0.484 -0.839 0.000) 0.969 7.798 ( -0.449 -0.778 0.000) 0.899 7.918 ( -0.790 -1.369 0.000) 1.581 7.961 ( -1.144 -1.981 0.000) 2.287 8.679 ( -6.849 -11.862 0.000) 13.697 8.683 ( -6.860 -11.881 0.000) 13.720======================= Grid point 36 (18/60) =======================q-point: ( 0.19 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.192 ( 5.568 21.003 0.000) 21.729 2.222 ( 9.533 16.236 0.000) 18.828 2.325 ( 16.325 12.793 0.000) 20.740 2.565 ( 8.839 16.872 0.000) 19.047 2.914 ( 12.280 10.066 0.000) 15.878 3.219 ( 3.209 13.485 0.000) 13.861 3.487 ( 14.141 15.969 0.000) 21.330 3.546 ( 6.669 7.555 0.000) 10.077 3.981 ( -3.484 -5.176 0.000) 6.240 4.174 ( 5.617 8.844 0.000) 10.476 4.415 ( 11.014 9.076 0.000) 14.272 4.860 ( 5.705 6.123 0.000) 8.369 5.034 ( 1.626 5.384 0.000) 5.624 5.104 ( 2.437 4.703 0.000) 5.297 5.520 ( 4.602 5.813 0.000) 7.414 5.949 ( 2.427 2.817 0.000) 3.718 6.037 ( -8.595 -10.421 0.000) 13.508 6.104 ( -3.757 -8.527 0.000) 9.318 7.773 ( -1.687 -0.277 0.000) 1.709 7.775 ( -1.568 -0.246 0.000) 1.588 7.877 ( -1.262 -3.119 0.000) 3.364 7.906 ( -1.555 -3.890 0.000) 4.189 8.429 ( -8.044 -10.931 0.000) 13.572 8.434 ( -8.005 -10.889 0.000) 13.515======================= Grid point 37 (19/60) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 260Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.450 ( 0.176 20.324 0.000) 20.325 2.593 ( 14.125 15.160 0.000) 20.721 2.698 ( 13.653 8.345 0.000) 16.001 2.833 ( 3.581 14.475 0.000) 14.911 3.222 ( 12.525 7.004 0.000) 14.351 3.389 ( -0.183 12.973 0.000) 12.974 3.674 ( 3.863 7.083 0.000) 8.068 3.850 ( 10.194 3.823 0.000) 10.887 3.913 ( -0.041 -0.426 0.000) 0.428 4.395 ( 9.808 10.332 0.000) 14.246 4.651 ( 8.774 2.552 0.000) 9.138 4.952 ( 0.708 -1.807 0.000) 1.941 5.105 ( 0.610 4.675 0.000) 4.714 5.192 ( 1.605 5.609 0.000) 5.834 5.639 ( 3.198 3.983 0.000) 5.108 5.835 ( -4.006 -5.415 0.000) 6.735 5.972 ( -2.207 -7.351 0.000) 7.675 5.972 ( -0.500 -1.603 0.000) 1.679 7.732 ( -2.513 -0.352 0.000) 2.537 7.738 ( -2.512 0.129 0.000) 2.515 7.816 ( -1.429 -4.025 0.000) 4.271 7.834 ( -1.635 -4.380 0.000) 4.675 8.192 ( -7.300 -8.786 0.000) 11.423 8.197 ( -7.229 -8.832 0.000) 11.413======================= Grid point 38 (20/60) =======================q-point: ( 0.31 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.615 ( -4.012 19.452 0.000) 19.861 2.962 ( 8.753 5.365 0.000) 10.267 2.991 ( 14.137 11.738 0.000) 18.375 2.992 ( 0.159 11.109 0.000) 11.110 3.457 ( -1.743 6.209 0.000) 6.449 3.475 ( 8.635 5.997 0.000) 10.513 3.791 ( 1.529 5.351 0.000) 5.566 3.976 ( 5.120 -0.818 0.000) 5.185 3.985 ( 2.615 7.857 0.000) 8.281 4.692 ( 9.679 5.600 0.000) 11.182 4.764 ( 4.889 -3.299 0.000) 5.898 4.853 ( -2.074 -6.732 0.000) 7.044 5.155 ( 0.124 4.533 0.000) 4.535 5.273 ( 0.485 6.494 0.000) 6.512 5.697 ( -0.808 1.477 0.000) 1.683 5.789 ( 1.032 -2.137 0.000) 2.373 5.879 ( -0.099 -5.998 0.000) 5.999 5.915 ( -1.322 -4.174 0.000) 4.378 7.681 ( -2.188 -1.343 0.000) 2.568 7.695 ( -2.253 -0.139 0.000) 2.257 7.752 ( -1.362 -3.514 0.000) 3.768 7.768 ( -1.726 -2.820 0.000) 3.306 8.007 ( -5.069 -6.173 0.000) 7.987 8.014 ( -4.805 -6.195 0.000) 7.840======================= Grid point 39 (21/60) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 260Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.708 ( -7.411 18.792 0.000) 20.200 3.072 ( -2.042 8.290 0.000) 8.538 3.118 ( 4.330 3.623 0.000) 5.646 3.220 ( 2.024 1.989 0.000) 2.837 3.582 ( 8.687 10.161 0.000) 13.369 3.646 ( 4.084 5.700 0.000) 7.012 3.820 ( -1.436 1.232 0.000) 1.892 4.065 ( -3.605 5.085 0.000) 6.233 4.076 ( 6.631 0.384 0.000) 6.642 4.571 ( -8.693 -7.597 0.000) 11.544 4.798 ( 4.967 -4.671 0.000) 6.819 5.035 ( 12.939 1.202 0.000) 12.994 5.209 ( 0.407 5.724 0.000) 5.739 5.326 ( -2.299 5.922 0.000) 6.353 5.616 ( -6.339 -2.277 0.000) 6.735 5.733 ( -1.460 -6.621 0.000) 6.780 5.885 ( 3.653 -2.069 0.000) 4.198 5.891 ( 2.050 -2.633 0.000) 3.337 7.636 ( -0.787 -2.153 0.000) 2.293 7.663 ( -0.980 -0.481 0.000) 1.092 7.704 ( -0.884 -1.742 0.000) 1.953 7.720 ( -1.500 -0.911 0.000) 1.755 7.893 ( -2.125 -3.857 0.000) 4.403 7.907 ( -1.790 -3.725 0.000) 4.133======================= Grid point 40 (22/60) =======================q-point: ( 0.44 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.738 ( -10.254 17.760 0.000) 20.508 3.095 ( -3.795 6.573 0.000) 7.590 3.198 ( 2.107 -3.649 0.000) 4.214 3.203 ( -3.007 5.209 0.000) 6.014 3.721 ( -2.853 4.940 0.000) 5.705 3.797 ( -2.418 4.187 0.000) 4.835 3.801 ( 0.249 -0.431 0.000) 0.497 3.989 ( -1.803 3.122 0.000) 3.605 4.166 ( 3.129 -5.420 0.000) 6.259 4.420 ( -0.660 1.144 0.000) 1.321 4.832 ( 2.933 -5.081 0.000) 5.867 5.172 ( 3.662 -6.343 0.000) 7.324 5.287 ( -3.718 6.440 0.000) 7.436 5.291 ( -1.661 2.876 0.000) 3.321 5.531 ( -1.089 1.887 0.000) 2.179 5.671 ( 2.388 -4.136 0.000) 4.775 5.900 ( 1.712 -2.966 0.000) 3.424 5.911 ( 1.977 -3.425 0.000) 3.955 7.617 ( 0.971 -1.682 0.000) 1.942 7.652 ( 0.179 -0.310 0.000) 0.358 7.688 ( 0.360 -0.623 0.000) 0.720 7.701 ( -0.374 0.648 0.000) 0.748 7.855 ( 1.068 -1.850 0.000) 2.136 7.873 ( 1.078 -1.868 0.000) 2.157======================= Grid point 53 (23/60) =======================q-point: ( 0.19 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.548 ( 9.555 16.550 0.000) 19.110 2.571 ( 9.171 15.885 0.000) 18.343 2.615 ( 8.594 14.886 0.000) 17.189 2.905 ( 9.013 15.611 0.000) 18.026 3.111 ( 5.797 10.041 0.000) 11.595 3.465 ( 5.132 8.889 0.000) 10.264 3.687 ( 4.493 7.782 0.000) 8.986 3.757 ( 5.005 8.668 0.000) 10.009 3.911 ( -0.026 -0.044 0.000) 0.051 4.367 ( 6.107 10.578 0.000) 12.214 4.579 ( 3.876 6.713 0.000) 7.751 4.932 ( 0.009 0.016 0.000) 0.019 5.123 ( 1.982 3.433 0.000) 3.964 5.210 ( 3.147 5.450 0.000) 6.293 5.630 ( 2.897 5.017 0.000) 5.794 5.847 ( -4.155 -7.197 0.000) 8.311 5.949 ( -4.009 -6.944 0.000) 8.018 5.968 ( -0.664 -1.150 0.000) 1.328 7.763 ( -0.549 -0.951 0.000) 1.098 7.764 ( -0.539 -0.934 0.000) 1.079 7.805 ( -2.169 -3.757 0.000) 4.338 7.817 ( -2.655 -4.599 0.000) 5.310 8.212 ( -5.928 -10.268 0.000) 11.857 8.216 ( -5.954 -10.313 0.000) 11.908======================= Grid point 54 (24/60) =======================q-point: ( 0.25 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.832 ( 2.336 16.353 0.000) 16.519 2.889 ( 8.206 10.417 0.000) 13.260 2.897 ( 11.204 14.109 0.000) 18.017 3.133 ( -0.848 15.204 0.000) 15.227 3.354 ( 11.957 6.025 0.000) 13.390 3.533 ( -1.569 1.640 0.000) 2.270 3.818 ( 1.129 5.491 0.000) 5.606 3.880 ( 5.705 1.259 0.000) 5.842 4.023 ( 4.693 11.159 0.000) 12.106 4.598 ( 8.225 9.324 0.000) 12.434 4.665 ( 2.612 -1.703 0.000) 3.118 4.843 ( -4.630 -8.382 0.000) 9.576 5.183 ( 1.324 3.712 0.000) 3.941 5.318 ( 2.251 6.489 0.000) 6.869 5.715 ( 1.475 3.382 0.000) 3.690 5.767 ( -0.736 -1.585 0.000) 1.748 5.823 ( -1.785 -7.267 0.000) 7.483 5.902 ( -2.689 -5.337 0.000) 5.976 7.705 ( -2.990 -3.021 0.000) 4.251 7.721 ( -2.371 -4.078 0.000) 4.717 7.745 ( -0.953 -0.576 0.000) 1.113 7.762 ( -0.417 -2.031 0.000) 2.073 8.026 ( -4.931 -7.486 0.000) 8.964 8.028 ( -4.815 -7.682 0.000) 9.066======================= Grid point 55 (25/60) =======================q-point: ( 0.31 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.997 ( -2.298 16.926 0.000) 17.082 3.066 ( 4.498 3.103 0.000) 5.465 3.205 ( 7.001 10.314 0.000) 12.465 3.218 ( -4.299 11.546 0.000) 12.320 3.559 ( 3.582 6.047 0.000) 7.028 3.592 ( 8.212 4.886 0.000) 9.556 3.848 ( 0.034 0.839 0.000) 0.840 3.993 ( 4.081 2.014 0.000) 4.550 4.192 ( -1.337 10.703 0.000) 10.786 4.634 ( -6.780 -7.027 0.000) 9.765 4.659 ( 3.814 -6.896 0.000) 7.881 4.841 ( 10.220 2.510 0.000) 10.524 5.251 ( 1.145 5.155 0.000) 5.281 5.412 ( 0.292 6.730 0.000) 6.737 5.689 ( -2.093 -7.333 0.000) 7.626 5.699 ( -5.472 -1.954 0.000) 5.811 5.802 ( 2.943 -2.058 0.000) 3.591 5.827 ( 1.466 -3.648 0.000) 3.932 7.628 ( -1.687 -3.472 0.000) 3.860 7.652 ( -0.930 -3.603 0.000) 3.721 7.722 ( -1.355 0.146 0.000) 1.363 7.737 ( -1.014 -0.511 0.000) 1.135 7.891 ( -2.933 -5.162 0.000) 5.937 7.900 ( -2.534 -4.919 0.000) 5.533======================= Grid point 56 (26/60) =======================q-point: ( 0.38 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.095 ( -7.235 18.328 0.000) 19.704 3.119 ( 2.424 -2.889 0.000) 3.771 3.230 ( -4.617 7.289 0.000) 8.628 3.325 ( -2.359 8.419 0.000) 8.744 3.743 ( 4.925 2.171 0.000) 5.382 3.791 ( 9.604 9.845 0.000) 13.754 3.843 ( -3.199 3.032 0.000) 4.407 4.042 ( 3.313 -4.760 0.000) 5.800 4.126 ( -10.435 0.269 0.000) 10.439 4.492 ( -4.753 0.946 0.000) 4.846 4.710 ( 6.084 -3.684 0.000) 7.112 5.004 ( 8.103 -4.203 0.000) 9.128 5.323 ( 1.073 5.146 0.000) 5.256 5.426 ( -5.051 3.024 0.000) 5.887 5.592 ( -3.240 0.955 0.000) 3.378 5.594 ( 0.203 -6.642 0.000) 6.645 5.829 ( 2.919 -3.437 0.000) 4.509 5.833 ( 2.080 -3.041 0.000) 3.684 7.583 ( 0.177 -2.589 0.000) 2.595 7.617 ( 0.712 -2.983 0.000) 3.067 7.705 ( -1.049 0.886 0.000) 1.373 7.719 ( -0.818 0.443 0.000) 0.931 7.822 ( -0.220 -3.091 0.000) 3.099 7.839 ( -0.040 -2.932 0.000) 2.933======================= Grid point 70 (27/60) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 146Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.041 ( 2.430 4.209 0.000) 4.861 3.094 ( 5.826 10.090 0.000) 11.651 3.194 ( 8.320 14.411 0.000) 16.640 3.403 ( 4.216 7.302 0.000) 8.432 3.481 ( 5.239 9.074 0.000) 10.478 3.561 ( 1.988 3.443 0.000) 3.975 3.843 ( 0.496 0.859 0.000) 0.991 3.969 ( 2.232 3.865 0.000) 4.463 4.279 ( 7.092 12.284 0.000) 14.184 4.570 ( -4.224 -7.316 0.000) 8.448 4.660 ( -4.660 -8.072 0.000) 9.320 4.760 ( 3.668 6.354 0.000) 7.337 5.268 ( 2.659 4.606 0.000) 5.319 5.443 ( 3.258 5.643 0.000) 6.516 5.670 ( -4.124 -7.142 0.000) 8.247 5.762 ( -0.056 -0.096 0.000) 0.111 5.764 ( -4.395 -7.613 0.000) 8.791 5.769 ( 0.891 1.543 0.000) 1.782 7.626 ( -2.245 -3.888 0.000) 4.490 7.640 ( -2.034 -3.522 0.000) 4.067 7.739 ( -0.312 -0.540 0.000) 0.623 7.740 ( -0.297 -0.514 0.000) 0.593 7.891 ( -3.272 -5.667 0.000) 6.544 7.897 ( -3.009 -5.211 0.000) 6.018======================= Grid point 71 (28/60) =======================q-point: ( 0.31 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.067 ( 0.509 -1.880 0.000) 1.947 3.262 ( 2.131 9.834 0.000) 10.062 3.435 ( -5.508 6.909 0.000) 8.836 3.436 ( 2.488 12.089 0.000) 12.342 3.673 ( 5.864 5.237 0.000) 7.862 3.712 ( 8.482 8.307 0.000) 11.873 3.894 ( 0.720 3.328 0.000) 3.405 3.976 ( -0.214 -4.007 0.000) 4.013 4.317 ( -11.542 -2.485 0.000) 11.806 4.552 ( 9.134 0.140 0.000) 9.135 4.567 ( -1.800 1.235 0.000) 2.183 4.855 ( 4.301 -1.422 0.000) 4.530 5.355 ( 1.399 4.772 0.000) 4.973 5.511 ( -2.010 1.005 0.000) 2.247 5.539 ( -2.143 -6.834 0.000) 7.162 5.635 ( -1.663 -1.296 0.000) 2.109 5.760 ( 1.123 -2.225 0.000) 2.492 5.784 ( 0.557 -1.334 0.000) 1.446 7.564 ( -0.990 -2.537 0.000) 2.723 7.584 ( -0.535 -2.941 0.000) 2.989 7.727 ( -0.688 0.239 0.000) 0.728 7.732 ( -0.341 -0.088 0.000) 0.352 7.802 ( -1.451 -3.525 0.000) 3.812 7.818 ( -1.203 -3.194 0.000) 3.413======================= Grid point 72 (29/60) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 146Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.057 ( 1.462 -2.533 0.000) 2.925 3.354 ( -3.523 6.101 0.000) 7.045 3.397 ( -4.962 8.594 0.000) 9.923 3.515 ( -5.521 9.562 0.000) 11.042 3.786 ( -2.436 4.218 0.000) 4.871 3.849 ( 2.891 -5.008 0.000) 5.783 3.928 ( -0.748 1.295 0.000) 1.496 3.978 ( -0.492 0.853 0.000) 0.985 4.104 ( -0.102 0.177 0.000) 0.204 4.571 ( -3.030 5.247 0.000) 6.059 4.650 ( 1.362 -2.360 0.000) 2.725 4.884 ( 3.939 -6.823 0.000) 7.879 5.401 ( -1.388 2.404 0.000) 2.776 5.454 ( -0.374 0.648 0.000) 0.748 5.481 ( 2.404 -4.164 0.000) 4.808 5.647 ( -1.800 3.117 0.000) 3.600 5.758 ( 1.835 -3.178 0.000) 3.670 5.776 ( 1.305 -2.260 0.000) 2.610 7.542 ( 0.754 -1.306 0.000) 1.508 7.564 ( 1.206 -2.089 0.000) 2.412 7.722 ( -0.394 0.682 0.000) 0.787 7.728 ( -0.200 0.347 0.000) 0.400 7.771 ( 1.026 -1.778 0.000) 2.053 7.791 ( 0.971 -1.682 0.000) 1.943======================= Grid point 88 (30/60) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.030 ( -0.677 -1.173 0.000) 1.354 3.423 ( 3.341 5.787 0.000) 6.682 3.474 ( -0.283 -0.490 0.000) 0.566 3.646 ( 3.842 6.655 0.000) 7.684 3.756 ( -0.811 -1.404 0.000) 1.621 3.885 ( 5.344 9.257 0.000) 10.689 3.901 ( 1.099 1.903 0.000) 2.198 3.967 ( 0.678 1.174 0.000) 1.356 4.134 ( -6.699 -11.604 0.000) 13.399 4.622 ( 1.779 3.081 0.000) 3.557 4.646 ( 2.923 5.063 0.000) 5.846 4.789 ( -2.558 -4.430 0.000) 5.116 5.427 ( 1.142 1.978 0.000) 2.284 5.437 ( -1.608 -2.786 0.000) 3.217 5.458 ( -1.599 -2.769 0.000) 3.197 5.683 ( 1.894 3.281 0.000) 3.788 5.722 ( -0.683 -1.182 0.000) 1.365 5.751 ( -1.140 -1.974 0.000) 2.280 7.531 ( -0.401 -0.694 0.000) 0.801 7.540 ( -0.730 -1.264 0.000) 1.459 7.730 ( 0.025 0.044 0.000) 0.051 7.731 ( -0.002 -0.004 0.000) 0.004 7.753 ( -0.732 -1.268 0.000) 1.465 7.774 ( -0.649 -1.125 0.000) 1.299======================= Grid point 271 (31/60) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.543 ( 0.000 0.000 25.070) 25.070 0.543 ( 0.000 0.000 25.070) 25.070 0.990 ( 0.000 -0.000 -17.271) 17.271 0.990 ( -0.000 0.000 -17.271) 17.271 0.994 ( 0.000 -0.000 46.454) 46.454 1.842 ( 0.000 -0.000 -33.743) 33.743 2.857 ( 0.000 -0.000 9.061) 9.061 2.857 ( 0.000 -0.000 9.061) 9.061 3.044 ( -0.000 -0.000 -7.701) 7.701 3.044 ( 0.000 0.000 -7.701) 7.701 4.765 ( 0.000 -0.000 2.452) 2.452 4.765 ( 0.000 0.000 2.452) 2.452 4.817 ( 0.000 0.000 -2.204) 2.204 4.817 ( -0.000 0.000 -2.204) 2.204 5.215 ( 0.000 0.000 24.302) 24.302 5.760 ( 0.000 -0.000 -25.568) 25.568 6.999 ( 0.000 0.000 13.403) 13.403 7.227 ( 0.000 -0.000 -7.911) 7.911 7.839 ( -0.000 0.000 0.124) 0.124 7.839 ( 0.000 -0.000 0.124) 0.124 7.842 ( 0.000 -0.000 -0.124) 0.124 7.842 ( 0.000 -0.000 -0.124) 0.124 9.264 ( 0.000 0.000 0.056) 0.056 9.266 ( -0.000 0.000 -0.069) 0.069======================= Grid point 272 (32/60) =======================q-point: ( 0.06 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 208Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.763 ( 15.831 9.140 18.452) 25.973 0.827 ( 14.303 8.258 22.255) 27.714 1.139 ( 11.668 6.736 -15.776) 20.746 1.252 ( 18.210 10.514 -8.019) 22.505 1.268 ( 23.450 13.539 18.284) 32.673 1.838 ( 2.604 1.503 -22.729) 22.927 2.876 ( 1.624 0.938 9.375) 9.561 3.043 ( 13.845 7.994 7.252) 17.555 3.069 ( 2.069 1.194 -7.880) 8.235 3.229 ( 10.758 6.211 -8.988) 15.334 4.682 ( -8.631 -4.983 4.167) 10.802 4.754 ( -8.567 -4.946 -2.148) 10.123 4.780 ( 1.319 0.762 2.499) 2.927 4.834 ( 1.403 0.810 -2.241) 2.765 5.082 ( -1.554 -0.897 14.719) 14.828 5.331 ( -5.335 -3.080 -5.480) 8.245 6.831 ( -7.854 -4.534 9.068) 12.824 7.019 ( -12.601 -7.275 -7.323) 16.290 7.834 ( -0.418 -0.241 0.113) 0.495 7.837 ( -0.441 -0.255 -0.113) 0.522 7.886 ( 2.234 1.290 0.691) 2.670 7.903 ( 3.207 1.852 -0.811) 3.791 9.203 ( -4.894 -2.826 0.274) 5.658 9.206 ( -4.844 -2.796 -0.090) 5.594======================= Grid point 273 (33/60) =======================q-point: ( 0.12 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 209Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.173 ( 18.092 10.446 13.083) 24.650 1.187 ( 18.008 10.397 12.993) 24.520 1.474 ( 15.875 9.165 -13.908) 23.010 1.543 ( 8.784 5.071 -19.897) 22.333 1.961 ( 30.873 17.824 11.853) 37.568 2.130 ( 21.271 12.281 -0.988) 24.582 2.931 ( 3.027 1.748 10.290) 10.867 3.138 ( 3.828 2.210 -8.371) 9.466 3.419 ( 17.176 9.917 0.535) 19.841 3.506 ( 13.126 7.578 -5.948) 16.282 4.471 ( -7.638 -4.410 4.606) 9.950 4.553 ( -5.129 -2.961 -2.276) 6.345 4.824 ( 2.317 1.338 2.650) 3.765 4.880 ( 2.492 1.439 -2.360) 3.721 5.200 ( 8.630 4.982 10.548) 14.511 5.431 ( 8.836 5.101 -9.887) 14.207 6.629 ( -9.459 -5.461 5.016) 12.019 6.730 ( -12.163 -7.022 -3.988) 14.600 7.819 ( -0.921 -0.532 0.075) 1.066 7.821 ( -0.970 -0.560 -0.075) 1.122 7.933 ( 1.548 0.893 1.193) 2.149 7.960 ( 1.609 0.929 -1.255) 2.242 9.042 ( -8.727 -5.039 0.164) 10.078 9.045 ( -8.778 -5.068 -0.124) 10.136======================= Grid point 274 (34/60) =======================q-point: ( 0.19 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 208Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.576 ( 16.026 9.252 10.802) 21.427 1.648 ( 20.315 11.729 5.024) 23.990 1.814 ( 15.795 9.119 -10.105) 20.850 1.842 ( 15.172 8.760 -13.291) 21.990 2.575 ( 21.234 12.259 9.599) 26.331 2.714 ( 26.571 15.341 -1.885) 30.739 3.014 ( 4.038 2.331 11.696) 12.591 3.243 ( 5.008 2.891 -9.037) 10.729 3.768 ( 12.815 7.399 0.077) 14.797 3.882 ( 18.598 10.738 -7.535) 22.759 4.351 ( -2.695 -1.556 9.478) 9.976 4.537 ( 2.999 1.732 -7.164) 7.957 4.885 ( 2.811 1.623 2.899) 4.352 4.946 ( 3.056 1.764 -2.556) 4.357 5.420 ( 9.528 5.501 11.007) 15.563 5.650 ( 9.079 5.242 -9.708) 14.288 6.399 ( -10.087 -5.824 2.827) 11.986 6.451 ( -11.611 -6.703 -1.866) 13.536 7.791 ( -1.509 -0.871 0.038) 1.742 7.792 ( -1.492 -0.861 -0.038) 1.723 7.951 ( -0.025 -0.014 1.125) 1.125 7.977 ( -0.222 -0.128 -1.120) 1.148 8.806 ( -11.266 -6.504 0.098) 13.009 8.808 ( -11.303 -6.526 -0.090) 13.052======================= Grid point 275 (35/60) =======================q-point: ( 0.25 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 209Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.909 ( 12.408 7.163 9.770) 17.341 2.106 ( 19.411 11.207 6.113) 23.233 2.164 ( 12.142 7.010 -13.575) 19.515 2.265 ( 21.180 12.228 -8.091) 25.760 3.001 ( 15.622 9.019 10.149) 20.697 3.115 ( 4.502 2.599 13.316) 14.294 3.250 ( 18.201 10.508 -12.331) 24.367 3.366 ( 5.374 3.103 -9.693) 11.509 4.073 ( 14.172 8.182 9.538) 18.941 4.313 ( 16.458 9.502 -10.911) 21.914 4.328 ( 1.241 0.717 15.859) 15.923 4.645 ( 5.265 3.040 -13.944) 15.212 4.951 ( 2.792 1.612 3.203) 4.544 5.018 ( 3.052 1.762 -2.789) 4.494 5.621 ( 7.359 4.249 11.019) 13.915 5.830 ( 6.000 3.464 -8.205) 10.739 6.158 ( -10.291 -5.942 2.748) 12.197 6.209 ( -8.743 -5.048 -1.898) 10.273 7.750 ( -1.931 -1.115 0.107) 2.233 7.752 ( -1.847 -1.066 -0.106) 2.135 7.931 ( -1.721 -0.993 0.883) 2.174 7.950 ( -2.008 -1.159 -0.860) 2.473 8.531 ( -11.896 -6.868 0.089) 13.737 8.533 ( -11.864 -6.849 -0.086) 13.699======================= Grid point 276 (36/60) =======================q-point: ( 0.31 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 208Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.152 ( 8.429 4.866 9.249) 13.427 2.403 ( 8.333 4.811 -14.114) 17.081 2.563 ( 19.457 11.234 7.410) 23.658 2.743 ( 19.067 11.009 -8.709) 23.677 3.218 ( 4.212 2.432 14.693) 15.477 3.314 ( 11.408 6.586 8.464) 15.657 3.486 ( 4.791 2.766 -10.190) 11.595 3.559 ( 9.276 5.356 -15.100) 18.514 4.314 ( -0.814 -0.470 17.980) 18.004 4.445 ( 15.957 9.213 10.246) 21.083 4.637 ( 6.926 3.999 -8.705) 11.821 4.786 ( 9.156 5.286 -15.622) 18.864 5.012 ( 2.366 1.366 3.496) 4.437 5.085 ( 2.587 1.494 -3.007) 4.239 5.738 ( 1.536 0.887 9.332) 9.499 5.897 ( -1.437 -0.830 -4.283) 4.593 5.973 ( -3.711 -2.142 2.334) 4.879 6.049 ( -4.343 -2.507 -3.245) 5.973 7.704 ( -1.926 -1.112 0.190) 2.232 7.708 ( -1.856 -1.072 -0.188) 2.151 7.875 ( -2.868 -1.656 0.522) 3.352 7.887 ( -3.265 -1.885 -0.520) 3.805 8.268 ( -10.330 -5.964 0.151) 11.929 8.271 ( -10.258 -5.922 -0.147) 11.846======================= Grid point 277 (37/60) =======================q-point: ( 0.38 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 209Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.306 ( 4.890 2.823 8.986) 10.613 2.555 ( 4.847 2.799 -14.479) 15.524 2.991 ( 16.562 9.562 5.092) 19.790 3.125 ( 13.290 7.673 -6.965) 16.852 3.305 ( 3.132 1.808 15.527) 15.942 3.539 ( 7.909 4.566 7.414) 11.763 3.583 ( 3.436 1.984 -10.500) 11.225 3.738 ( 6.661 3.846 -11.055) 13.467 4.278 ( -1.341 -0.774 15.484) 15.561 4.621 ( -2.074 -1.198 -16.939) 17.108 4.829 ( 11.801 6.814 10.264) 17.060 5.010 ( 7.392 4.268 -4.465) 9.633 5.059 ( 1.681 0.970 3.726) 4.201 5.137 ( 1.833 1.058 -3.171) 3.813 5.690 ( -3.209 -1.853 4.793) 6.058 5.832 ( -3.121 -1.802 -6.697) 7.605 5.940 ( -0.071 -0.041 4.248) 4.249 6.006 ( -0.945 -0.546 -1.141) 1.578 7.663 ( -1.482 -0.856 0.246) 1.729 7.669 ( -1.445 -0.834 -0.243) 1.686 7.805 ( -3.064 -1.769 0.065) 3.538 7.807 ( -3.350 -1.934 -0.103) 3.869 8.063 ( -7.087 -4.092 0.235) 8.187 8.068 ( -6.999 -4.041 -0.216) 8.085======================= Grid point 278 (38/60) =======================q-point: ( 0.44 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 208Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.387 ( 2.141 1.236 8.883) 9.221 2.635 ( 2.136 1.233 -14.648) 14.854 3.279 ( 7.104 4.101 3.885) 9.076 3.361 ( 1.609 0.929 15.907) 16.015 3.390 ( 10.138 5.853 -6.305) 13.296 3.644 ( 1.737 1.003 -10.667) 10.854 3.671 ( 3.197 1.846 7.140) 8.038 3.847 ( 1.540 0.889 -8.915) 9.091 4.302 ( 4.183 2.415 12.351) 13.261 4.560 ( -2.199 -1.270 -9.935) 10.255 4.965 ( 0.383 0.221 5.456) 5.474 5.089 ( 0.864 0.499 3.867) 3.994 5.123 ( 1.636 0.944 -6.014) 6.304 5.169 ( 0.939 0.542 -3.269) 3.444 5.649 ( 0.679 0.392 6.971) 7.015 5.824 ( 2.624 1.515 -8.344) 8.877 5.906 ( -3.192 -1.843 5.184) 6.361 5.981 ( -1.381 -0.797 -1.472) 2.170 7.637 ( -0.776 -0.448 0.270) 0.936 7.643 ( -0.765 -0.442 -0.266) 0.923 7.737 ( -2.238 -1.292 0.416) 2.618 7.747 ( -1.861 -1.074 -0.448) 2.195 7.940 ( -3.442 -1.987 0.362) 3.991 7.948 ( -3.318 -1.916 -0.327) 3.845======================= Grid point 279 (39/60) =======================q-point: (-0.50 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 114Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.411 ( 0.000 0.000 8.862) 8.862 2.660 ( 0.000 0.000 -14.697) 14.697 3.356 ( -0.000 -0.000 6.689) 6.689 3.380 ( 0.000 0.000 16.014) 16.014 3.530 ( 0.000 0.000 -9.006) 9.006 3.664 ( 0.000 0.000 -10.721) 10.721 3.710 ( 0.000 0.000 4.091) 4.091 3.832 ( -0.000 -0.000 -6.866) 6.866 4.415 ( 0.000 0.000 9.189) 9.189 4.502 ( -0.000 -0.000 2.764) 2.764 4.971 ( 0.000 0.000 -1.026) 1.026 5.099 ( 0.000 0.000 -11.966) 11.966 5.099 ( 0.000 0.000 3.914) 3.914 5.180 ( 0.000 0.000 -3.301) 3.301 5.701 ( 0.000 0.000 11.370) 11.370 5.828 ( 0.000 0.000 4.851) 4.851 5.897 ( 0.000 0.000 -5.973) 5.973 5.941 ( -0.000 -0.000 -4.130) 4.130 7.628 ( 0.000 0.000 0.275) 0.275 7.634 ( 0.000 0.000 -0.271) 0.271 7.710 ( -0.000 -0.000 0.646) 0.646 7.724 ( 0.000 0.000 -0.644) 0.644 7.900 ( 0.000 0.000 0.436) 0.436 7.910 ( -0.000 -0.000 -0.404) 0.404======================= Grid point 289 (40/60) =======================q-point: ( 0.06 0.06 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 208Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.059 ( 8.893 15.403 14.539) 22.972 1.087 ( 11.302 19.575 12.566) 25.862 1.396 ( 9.881 17.114 -10.377) 22.320 1.478 ( 5.582 9.668 -20.308) 23.175 1.763 ( 17.858 30.930 12.455) 37.825 1.993 ( 9.156 15.859 -4.710) 18.909 2.923 ( 2.130 3.690 9.932) 10.807 3.120 ( 2.169 3.757 -7.695) 8.834 3.308 ( 9.674 16.755 2.196) 19.471 3.420 ( 6.771 11.728 -6.841) 15.172 4.522 ( -5.091 -8.817 4.235) 11.027 4.591 ( -4.509 -7.809 -1.587) 9.156 4.816 ( 1.428 2.474 2.232) 3.625 4.865 ( 1.305 2.260 -2.126) 3.366 5.148 ( 4.253 7.367 10.749) 13.708 5.379 ( 4.330 7.500 -9.443) 12.813 6.686 ( -5.266 -9.120 5.789) 12.018 6.806 ( -7.125 -12.341 -4.766) 15.026 7.827 ( -0.333 -0.577 0.071) 0.670 7.828 ( -0.364 -0.630 -0.066) 0.731 7.920 ( 0.977 1.691 1.132) 2.258 7.947 ( 1.098 1.902 -1.219) 2.512 9.094 ( -4.499 -7.793 0.189) 9.001 9.097 ( -4.524 -7.836 -0.127) 9.049======================= Grid point 290 (41/60) =======================q-point: ( 0.12 0.06 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 384Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.432 ( 13.789 15.940 4.434) 21.537 1.492 ( 14.378 16.056 5.075) 22.142 1.689 ( 8.110 13.181 -7.843) 17.350 1.784 ( 12.206 18.311 -9.008) 23.779 2.375 ( 17.357 20.056 6.813) 27.385 2.436 ( 22.128 17.978 1.793) 28.567 3.020 ( 2.544 7.041 10.461) 12.864 3.213 ( 3.299 4.835 -7.633) 9.619 3.662 ( 9.943 12.634 -3.061) 16.366 3.703 ( 14.325 12.457 -5.430) 19.745 4.379 ( -3.292 -3.927 7.646) 9.204 4.516 ( 0.595 0.159 -4.838) 4.877 4.875 ( 1.770 3.505 2.106) 4.456 4.923 ( 2.313 2.833 -2.167) 4.251 5.337 ( 7.361 8.190 10.886) 15.484 5.571 ( 7.216 8.131 -10.012) 14.779 6.480 ( -7.516 -8.849 3.406) 12.100 6.545 ( -9.055 -10.834 -2.407) 14.323 7.809 ( -1.089 -0.454 0.039) 1.181 7.810 ( -1.083 -0.501 -0.032) 1.193 7.944 ( 0.526 0.015 1.148) 1.263 7.970 ( 0.428 -0.166 -1.171) 1.257 8.896 ( -7.984 -9.226 0.118) 12.202 8.898 ( -8.020 -9.265 -0.103) 12.254======================= Grid point 291 (42/60) =======================q-point: ( 0.19 0.06 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 384Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.807 ( 12.001 13.825 4.249) 18.794 1.932 ( 17.962 12.720 -3.878) 22.349 2.015 ( 10.731 16.746 2.555) 20.053 2.179 ( 11.048 19.669 -7.877) 23.895 2.813 ( 16.178 10.893 9.681) 21.774 2.974 ( 18.419 10.189 -2.652) 21.216 3.162 ( 4.393 11.305 5.245) 13.214 3.328 ( 3.980 5.198 -8.271) 10.548 3.943 ( 10.848 9.740 4.258) 15.188 4.116 ( 16.830 12.238 -8.681) 22.547 4.328 ( -0.410 -0.471 13.284) 13.299 4.588 ( 4.469 3.173 -10.954) 12.248 4.945 ( 1.702 4.166 2.218) 5.017 4.998 ( 2.481 3.354 -2.386) 4.806 5.545 ( 7.240 6.498 11.194) 14.831 5.765 ( 6.365 5.756 -8.918) 12.376 6.252 ( -8.706 -8.540 1.905) 12.343 6.284 ( -8.146 -9.378 -1.052) 12.466 7.779 ( -1.934 -0.341 0.053) 1.964 7.780 ( -1.885 -0.337 -0.045) 1.916 7.935 ( -0.573 -1.664 0.952) 2.001 7.957 ( -0.743 -1.940 -0.939) 2.280 8.641 ( -9.904 -9.572 0.085) 13.774 8.643 ( -9.909 -9.570 -0.081) 13.776======================= Grid point 292 (43/60) =======================q-point: ( 0.25 0.06 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 384Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.121 ( 7.409 13.619 6.284) 16.729 2.313 ( 11.735 9.370 -11.697) 19.035 2.396 ( 14.004 16.416 8.579) 23.221 2.580 ( 13.621 16.736 -6.609) 22.567 3.151 ( 11.197 6.089 9.177) 15.706 3.230 ( 5.499 8.986 10.576) 14.928 3.412 ( 8.799 4.629 -13.536) 16.795 3.468 ( 6.766 7.009 -10.799) 14.544 4.258 ( 12.272 8.270 16.351) 22.053 4.331 ( 1.727 1.679 11.765) 12.009 4.502 ( 13.832 7.776 -6.579) 17.178 4.701 ( 5.194 2.479 -17.290) 18.223 5.016 ( 1.282 4.759 2.356) 5.463 5.074 ( 2.003 3.736 -2.581) 4.963 5.703 ( 4.397 3.447 10.409) 11.813 5.889 ( 2.506 1.932 -6.841) 7.537 6.021 ( -6.840 -7.124 3.178) 10.375 6.086 ( -5.164 -6.858 -2.621) 8.976 7.737 ( -2.438 -0.243 0.102) 2.453 7.739 ( -2.336 -0.302 -0.095) 2.357 7.892 ( -1.676 -2.811 0.662) 3.339 7.907 ( -1.924 -3.107 -0.653) 3.713 8.372 ( -9.805 -8.634 0.114) 13.065 8.375 ( -9.750 -8.605 -0.111) 13.004======================= Grid point 293 (44/60) =======================q-point: ( 0.31 0.06 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 384Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.335 ( 1.893 12.965 7.289) 14.994 2.545 ( 4.483 9.438 -12.638) 16.398 2.812 ( 15.778 12.714 7.001) 21.439 2.961 ( 13.487 9.757 -4.544) 17.256 3.304 ( 2.402 5.566 9.380) 11.169 3.445 ( 7.793 5.730 6.651) 11.739 3.555 ( 4.890 4.997 -9.300) 11.635 3.674 ( 7.225 6.732 -11.426) 15.102 4.280 ( -1.256 -2.931 16.818) 17.117 4.592 ( 6.080 1.831 -6.974) 9.431 4.690 ( 8.967 4.502 3.387) 10.590 4.878 ( 9.808 2.907 -7.524) 12.699 5.088 ( 0.798 5.911 1.797) 6.229 5.140 ( 1.091 4.021 -2.550) 4.885 5.722 ( -2.766 -2.485 6.382) 7.386 5.860 ( -2.725 -2.879 -4.047) 5.665 5.927 ( -0.160 -2.531 2.448) 3.525 5.998 ( 0.111 -2.367 -2.064) 3.142 7.692 ( -2.298 -0.160 0.149) 2.308 7.695 ( -2.186 -0.284 -0.138) 2.208 7.826 ( -2.229 -3.171 0.286) 3.887 7.833 ( -2.595 -3.374 -0.313) 4.267 8.139 ( -7.676 -6.585 0.177) 10.115 8.143 ( -7.598 -6.582 -0.167) 10.054======================= Grid point 294 (45/60) =======================q-point: ( 0.38 0.06 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 384Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.457 ( -2.000 11.859 7.680) 14.270 2.675 ( -0.045 8.965 -12.896) 15.706 3.163 ( 11.411 6.434 3.013) 13.442 3.221 ( 9.235 2.137 1.424) 9.585 3.398 ( 2.540 6.766 7.066) 10.108 3.591 ( 4.896 2.296 -2.889) 6.131 3.688 ( 1.799 6.891 0.549) 7.143 3.845 ( 3.334 6.681 -8.893) 11.612 4.247 ( 2.114 -2.118 13.827) 14.147 4.563 ( -1.141 -4.068 -15.263) 15.837 4.903 ( 5.124 -0.497 7.639) 9.212 5.020 ( 5.986 -0.510 -0.769) 6.057 5.157 ( -0.263 5.922 1.748) 6.180 5.195 ( 0.296 4.779 -1.839) 5.129 5.651 ( -1.645 -1.954 3.466) 4.306 5.792 ( 0.505 -1.951 -8.086) 8.333 5.915 ( -0.544 -2.657 4.861) 5.566 5.976 ( -0.039 -2.378 -0.594) 2.451 7.657 ( -1.591 0.018 0.169) 1.600 7.660 ( -1.521 -0.150 -0.133) 1.535 7.756 ( -2.161 -2.769 0.143) 3.515 7.760 ( -1.878 -2.656 -0.216) 3.260 7.978 ( -4.432 -4.184 0.277) 6.101 7.984 ( -4.285 -4.145 -0.250) 5.967======================= Grid point 295 (46/60) =======================q-point: ( 0.44 0.06 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 384Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.511 ( -4.749 10.768 7.822) 14.131 2.732 ( -3.136 8.147 -13.062) 15.711 3.309 ( 3.893 -1.133 4.630) 6.155 3.330 ( 3.504 -1.960 8.383) 9.295 3.551 ( 3.748 7.815 -2.776) 9.101 3.672 ( 1.107 2.204 -8.199) 8.562 3.729 ( -1.626 3.129 5.250) 6.325 3.881 ( -3.562 2.546 -7.361) 8.565 4.343 ( 7.554 1.606 11.018) 13.455 4.516 ( -1.805 -2.863 -2.306) 4.095 4.902 ( 2.439 -5.060 1.969) 5.952 5.053 ( 0.914 -4.669 -9.320) 10.464 5.179 ( -3.353 5.460 1.859) 6.671 5.239 ( -1.704 5.018 -2.650) 5.924 5.661 ( 3.686 0.393 9.514) 10.211 5.828 ( -0.231 -2.969 0.677) 3.054 5.858 ( 2.078 -1.055 -2.310) 3.281 5.941 ( -1.072 -3.142 -3.117) 4.553 7.639 ( -0.696 0.415 0.139) 0.822 7.641 ( -0.679 0.115 -0.020) 0.689 7.708 ( -0.693 -1.377 0.350) 1.581 7.717 ( -0.308 -1.766 -0.464) 1.852 7.899 ( -1.054 -2.026 0.405) 2.320 7.908 ( -0.961 -1.995 -0.375) 2.246======================= Grid point 306 (47/60) =======================q-point: ( 0.12 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 209Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.791 ( 9.045 15.666 -2.191) 18.222 1.801 ( 11.040 19.122 -3.443) 22.347 2.044 ( 11.196 19.392 6.848) 23.415 2.188 ( 11.917 20.640 -4.617) 24.276 2.715 ( 8.826 15.288 8.501) 19.593 2.839 ( 11.236 19.461 -4.226) 22.866 3.195 ( 5.394 9.342 6.255) 12.469 3.321 ( 3.295 5.707 -6.781) 9.456 3.897 ( 6.812 11.799 1.110) 13.669 4.019 ( 10.045 17.398 -7.198) 21.341 4.330 ( -0.493 -0.854 12.657) 12.695 4.563 ( 2.317 4.014 -9.674) 10.727 4.955 ( 2.456 4.254 1.304) 5.082 4.993 ( 2.319 4.017 -1.966) 5.038 5.512 ( 4.979 8.624 11.277) 15.045 5.736 ( 4.483 7.765 -9.160) 12.818 6.286 ( -5.786 -10.022 1.393) 11.656 6.307 ( -7.116 -12.326 -0.550) 14.243 7.797 ( -0.472 -0.818 0.027) 0.944 7.798 ( -0.455 -0.788 -0.006) 0.910 7.929 ( -0.878 -1.521 0.931) 1.988 7.950 ( -1.055 -1.827 -0.935) 2.307 8.680 ( -6.852 -11.869 0.089) 13.705 8.682 ( -6.858 -11.879 -0.084) 13.716======================= Grid point 307 (48/60) =======================q-point: ( 0.19 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 384Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.119 ( 9.808 16.463 -0.163) 19.164 2.198 ( 13.416 14.638 -7.103) 21.088 2.415 ( 7.903 20.351 10.722) 24.322 2.585 ( 9.480 19.755 -3.460) 22.183 3.015 ( 11.196 9.305 9.172) 17.207 3.193 ( 10.753 12.213 -3.133) 16.571 3.357 ( 3.473 6.596 -5.443) 9.230 3.444 ( 4.199 6.323 -7.975) 11.010 4.162 ( 9.462 11.389 12.866) 19.615 4.330 ( 0.486 1.124 12.232) 12.293 4.367 ( 11.499 11.701 -4.771) 17.085 4.652 ( 3.248 2.758 -16.033) 16.590 5.043 ( 2.001 5.271 1.119) 5.748 5.080 ( 2.392 4.744 -2.059) 5.698 5.668 ( 4.300 5.405 10.778) 12.801 5.866 ( 3.126 3.922 -7.483) 9.008 6.059 ( -7.284 -10.136 1.770) 12.606 6.093 ( -5.086 -9.157 -1.187) 10.542 7.774 ( -1.664 -0.250 0.074) 1.685 7.775 ( -1.604 -0.235 -0.042) 1.622 7.884 ( -1.330 -3.336 0.639) 3.648 7.899 ( -1.478 -3.719 -0.653) 4.054 8.430 ( -8.035 -10.921 0.097) 13.558 8.433 ( -8.015 -10.900 -0.095) 13.530======================= Grid point 308 (49/60) =======================q-point: ( 0.25 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 386Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.435 ( 6.119 16.805 1.530) 17.949 2.541 ( 9.381 12.809 -8.265) 17.899 2.741 ( 8.437 16.756 10.603) 21.549 2.906 ( 6.966 15.107 -1.937) 16.748 3.275 ( 8.552 6.394 5.712) 12.110 3.417 ( 2.337 6.220 4.322) 7.927 3.503 ( 7.976 7.687 -11.544) 15.999 3.616 ( 7.570 7.890 -9.568) 14.529 4.269 ( -1.034 -3.072 18.555) 18.836 4.499 ( 9.094 9.354 6.171) 14.432 4.598 ( 5.627 1.661 -4.910) 7.651 4.757 ( 7.184 3.516 -12.979) 15.245 5.132 ( 1.529 6.258 1.126) 6.540 5.168 ( 1.590 5.530 -2.027) 6.101 5.735 ( -1.039 -1.314 7.633) 7.815 5.873 ( -2.625 -3.384 -1.211) 4.450 5.904 ( -1.809 -5.105 -0.873) 5.486 5.964 ( 0.093 -3.424 -2.361) 4.160 7.734 ( -2.526 -0.219 0.150) 2.540 7.737 ( -2.526 0.028 -0.117) 2.529 7.820 ( -1.475 -4.142 0.389) 4.413 7.829 ( -1.580 -4.314 -0.425) 4.614 8.193 ( -7.280 -8.794 0.124) 11.417 8.196 ( -7.244 -8.817 -0.117) 11.412======================= Grid point 309 (50/60) =======================q-point: ( 0.31 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 384Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.651 ( -1.200 17.581 3.745) 18.015 2.776 ( 2.734 12.924 -8.323) 15.614 3.044 ( 10.099 9.273 4.914) 14.565 3.128 ( 5.458 6.755 0.557) 8.703 3.419 ( 2.318 5.608 2.840) 6.700 3.532 ( 5.662 4.476 -0.389) 7.228 3.715 ( 4.874 9.539 -1.151) 10.774 3.846 ( 6.917 10.139 -8.547) 14.956 4.198 ( -0.965 -4.863 14.889) 15.692 4.527 ( -1.158 -5.904 -15.863) 16.966 4.801 ( 8.003 3.914 8.014) 11.983 4.906 ( 6.211 0.051 -0.488) 6.230 5.215 ( 0.656 5.875 2.546) 6.437 5.248 ( 0.622 6.601 -1.722) 6.851 5.660 ( -2.108 -2.986 1.533) 3.963 5.768 ( -2.009 -5.633 -7.006) 9.211 5.885 ( 0.755 -2.039 4.893) 5.354 5.943 ( 0.250 -3.331 -0.458) 3.372 7.685 ( -2.187 -1.070 0.316) 2.455 7.692 ( -2.216 -0.465 -0.292) 2.283 7.755 ( -1.477 -3.312 0.330) 3.642 7.763 ( -1.657 -2.965 -0.381) 3.418 8.009 ( -4.998 -6.175 0.170) 7.946 8.012 ( -4.866 -6.186 -0.150) 7.872======================= Grid point 310 (51/60) =======================q-point: ( 0.38 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 386Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.761 ( -6.156 17.386 5.065) 19.127 2.905 ( -2.922 13.269 -8.554) 16.055 3.227 ( 3.879 0.041 1.884) 4.312 3.243 ( 5.108 0.831 2.347) 5.682 3.545 ( 4.915 6.916 1.602) 8.634 3.664 ( 3.235 4.380 -4.920) 7.339 3.822 ( -2.280 6.048 5.263) 8.335 3.986 ( -2.571 6.505 -7.339) 10.138 4.213 ( 7.422 -0.492 12.361) 14.426 4.485 ( 2.244 -2.684 -11.347) 11.874 4.822 ( -0.546 -6.643 6.881) 9.579 4.982 ( 2.367 -3.917 -5.832) 7.413 5.281 ( -0.547 6.402 2.976) 7.081 5.317 ( -0.595 6.772 -0.464) 6.814 5.613 ( 0.579 -1.676 3.870) 4.257 5.756 ( 4.088 -1.762 -7.395) 8.632 5.833 ( -1.807 -5.141 5.175) 7.515 5.911 ( 0.083 -4.035 -1.596) 4.340 7.643 ( -0.762 -1.820 0.630) 2.071 7.657 ( -0.838 -1.012 -0.571) 1.432 7.708 ( -1.117 -1.404 0.314) 1.821 7.715 ( -1.406 -1.012 -0.372) 1.772 7.896 ( -2.041 -3.827 0.321) 4.349 7.903 ( -1.874 -3.761 -0.296) 4.212======================= Grid point 311 (52/60) =======================q-point: ( 0.44 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 208Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.794 ( -9.406 16.291 5.383) 19.566 2.946 ( -7.121 12.334 -8.862) 16.774 3.254 ( 2.075 -3.593 4.491) 6.114 3.292 ( 0.971 -1.682 2.707) 3.331 3.672 ( -1.459 2.527 -5.628) 6.340 3.693 ( 0.048 -0.084 -6.335) 6.335 3.815 ( -3.437 5.952 7.648) 10.283 3.965 ( -3.409 5.905 -4.930) 8.414 4.345 ( 1.586 -2.747 11.724) 12.146 4.472 ( 0.189 -0.327 1.959) 1.995 4.789 ( 3.552 -6.152 -0.911) 7.162 4.942 ( 3.125 -5.413 -13.195) 14.600 5.305 ( -3.721 6.446 2.155) 7.749 5.350 ( -3.202 5.545 -0.806) 6.454 5.647 ( 1.237 -2.142 9.481) 9.799 5.744 ( 2.183 -3.780 5.252) 6.829 5.832 ( 1.700 -2.944 -5.932) 6.837 5.865 ( 2.006 -3.474 -4.234) 5.833 7.626 ( 0.854 -1.479 0.821) 1.895 7.644 ( 0.496 -0.859 -0.732) 1.233 7.690 ( 0.052 -0.091 0.274) 0.294 7.697 ( -0.276 0.478 -0.326) 0.641 7.859 ( 1.072 -1.857 0.410) 2.183 7.868 ( 1.077 -1.866 -0.389) 2.189======================= Grid point 324 (53/60) =======================q-point: ( 0.19 0.19 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 208Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.456 ( 9.606 16.638 -1.015) 19.239 2.513 ( 9.166 15.877 -5.901) 19.259 2.783 ( 8.817 15.272 11.726) 21.177 2.951 ( 9.037 15.652 -1.685) 18.152 3.203 ( 5.662 9.807 8.765) 14.320 3.434 ( 1.229 2.128 -3.679) 4.424 3.468 ( 8.269 14.322 -9.618) 19.131 3.585 ( 4.504 7.801 -8.413) 12.326 4.261 ( -1.144 -1.982 19.886) 20.017 4.472 ( 7.316 12.671 8.376) 16.859 4.549 ( 2.114 3.661 -4.946) 6.507 4.710 ( 2.664 4.614 -15.852) 16.724 5.151 ( 3.083 5.340 1.092) 6.262 5.184 ( 3.113 5.392 -2.008) 6.542 5.736 ( -0.119 -0.205 8.211) 8.214 5.884 ( -3.022 -5.235 2.959) 6.730 5.891 ( -2.799 -4.848 -5.727) 8.009 5.941 ( -1.541 -2.669 -2.243) 3.811 7.765 ( -0.470 -0.814 0.110) 0.946 7.765 ( -0.477 -0.826 0.048) 0.955 7.806 ( -2.373 -4.110 0.194) 4.750 7.813 ( -2.604 -4.510 -0.351) 5.220 8.213 ( -5.933 -10.276 0.104) 11.867 8.215 ( -5.946 -10.299 -0.098) 11.893======================= Grid point 325 (54/60) =======================q-point: ( 0.25 0.19 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 384Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.776 ( 7.210 16.437 -1.167) 17.987 2.812 ( 7.515 13.272 -4.323) 15.852 3.025 ( 4.530 10.378 8.575) 14.204 3.178 ( 1.174 11.316 -2.692) 11.691 3.418 ( 6.103 7.836 4.655) 10.969 3.483 ( 4.118 3.677 1.879) 5.832 3.728 ( 4.498 11.289 -5.872) 13.496 3.795 ( 10.237 10.102 -8.670) 16.793 4.185 ( -2.637 -4.646 15.003) 15.926 4.503 ( -3.057 -5.975 -13.933) 15.466 4.721 ( 7.453 8.136 7.986) 13.621 4.823 ( 3.806 1.920 -1.517) 4.525 5.249 ( 1.850 5.113 3.037) 6.228 5.292 ( 2.234 6.430 -1.973) 7.087 5.664 ( -2.270 -3.692 0.658) 4.384 5.747 ( -3.524 -7.775 -5.505) 10.157 5.861 ( 0.406 -0.356 4.335) 4.368 5.912 ( -0.774 -3.168 -0.516) 3.302 7.709 ( -2.934 -3.109 0.393) 4.293 7.718 ( -2.685 -3.599 -0.315) 4.501 7.748 ( -0.662 -1.156 0.327) 1.372 7.757 ( -0.456 -1.848 -0.425) 1.951 8.026 ( -4.899 -7.531 0.067) 8.984 8.028 ( -4.841 -7.628 -0.051) 9.035======================= Grid point 326 (55/60) =======================q-point: ( 0.31 0.19 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 384Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.013 ( -0.091 16.832 0.596) 16.843 3.030 ( 3.721 10.617 -1.548) 11.356 3.175 ( 4.373 4.541 1.012) 6.386 3.248 ( -2.723 6.816 -2.717) 7.827 3.535 ( 2.849 5.304 4.146) 7.310 3.653 ( 4.590 6.505 -0.878) 8.009 3.887 ( 2.725 6.759 3.278) 7.991 4.062 ( 6.851 9.870 -5.850) 13.363 4.112 ( -0.733 -2.028 8.935) 9.191 4.407 ( 1.214 -4.614 -14.664) 15.421 4.791 ( -2.491 -5.044 8.029) 9.804 4.896 ( 4.022 -1.271 -0.166) 4.222 5.327 ( 1.528 5.478 5.212) 7.714 5.389 ( 0.892 6.873 -1.449) 7.081 5.601 ( -1.751 -3.406 -1.553) 4.133 5.672 ( 2.541 -2.755 -6.788) 7.754 5.819 ( -2.580 -4.800 4.367) 6.983 5.868 ( 0.070 -3.828 0.002) 3.829 7.634 ( -1.520 -3.453 0.583) 3.818 7.647 ( -1.146 -3.517 -0.518) 3.735 7.725 ( -1.232 -0.058 0.295) 1.268 7.732 ( -1.066 -0.384 -0.366) 1.191 7.894 ( -2.833 -5.101 0.216) 5.839 7.898 ( -2.634 -4.979 -0.192) 5.636======================= Grid point 327 (56/60) =======================q-point: ( 0.38 0.19 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 384Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.113 ( -4.762 12.541 2.722) 13.688 3.166 ( -0.227 10.431 1.398) 10.526 3.236 ( -6.083 7.100 -1.025) 9.406 3.266 ( 1.535 1.624 -1.867) 2.912 3.634 ( 4.586 1.371 -2.669) 5.480 3.713 ( -1.354 -0.603 -8.038) 8.173 3.945 ( -2.700 6.544 9.055) 11.494 4.096 ( -3.499 5.260 -1.758) 6.557 4.245 ( 7.381 2.768 10.978) 13.515 4.481 ( 2.602 2.078 -6.486) 7.291 4.663 ( 0.615 -8.285 3.584) 9.048 4.860 ( -1.336 -7.612 -10.883) 13.348 5.409 ( -0.037 5.849 3.722) 6.933 5.449 ( -1.400 5.689 1.397) 6.023 5.588 ( 2.833 -0.671 3.742) 4.742 5.693 ( -1.225 -5.434 3.669) 6.670 5.742 ( 3.655 -2.571 -4.194) 6.129 5.815 ( -0.749 -5.314 -3.394) 6.349 7.592 ( 0.301 -2.646 0.803) 2.782 7.609 ( 0.566 -2.842 -0.709) 2.983 7.708 ( -0.969 0.744 0.290) 1.255 7.715 ( -0.854 0.524 -0.344) 1.060 7.826 ( -0.177 -3.052 0.387) 3.082 7.835 ( -0.087 -2.973 -0.367) 2.997======================= Grid point 341 (57/60) =======================q-point: ( 0.25 0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 209Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.033 ( 4.314 7.472 0.367) 8.636 3.083 ( 7.690 13.319 -4.076) 15.910 3.178 ( 3.565 6.176 5.269) 8.866 3.344 ( 3.739 6.475 -8.992) 11.695 3.557 ( 2.032 3.520 6.805) 7.926 3.624 ( 5.734 9.932 6.605) 13.235 3.895 ( 3.073 5.322 -2.217) 6.533 4.013 ( 4.954 8.580 2.341) 10.181 4.134 ( 1.401 2.426 -1.342) 3.107 4.375 ( -2.887 -5.000 -13.302) 14.501 4.795 ( -2.812 -4.870 6.809) 8.831 4.843 ( 1.717 2.975 3.159) 4.667 5.343 ( 2.550 4.417 5.409) 7.434 5.416 ( 3.272 5.667 -1.908) 6.816 5.602 ( -3.310 -5.732 -3.331) 7.410 5.629 ( 0.009 0.016 -5.926) 5.926 5.823 ( -3.092 -5.355 2.926) 6.841 5.843 ( -1.097 -1.899 1.367) 2.584 7.630 ( -2.196 -3.804 0.368) 4.408 7.637 ( -2.093 -3.624 -0.246) 4.192 7.738 ( -0.296 -0.512 -0.050) 0.593 7.739 ( -0.290 -0.502 -0.083) 0.586 7.893 ( -3.205 -5.551 0.155) 6.412 7.896 ( -3.073 -5.323 -0.131) 6.148======================= Grid point 342 (58/60) =======================q-point: ( 0.31 0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 384Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.115 ( 1.607 0.548 4.721) 5.017 3.253 ( 2.702 4.264 -7.185) 8.781 3.339 ( 1.973 13.314 3.484) 13.903 3.468 ( -2.495 12.604 -4.254) 13.534 3.580 ( 1.185 -0.769 2.276) 2.679 3.740 ( -1.258 0.789 -7.665) 7.807 3.986 ( 4.137 4.038 12.089) 13.400 4.111 ( 3.272 3.501 12.768) 13.638 4.264 ( -0.378 8.277 -9.761) 12.804 4.384 ( 7.747 1.762 -12.195) 14.554 4.642 ( -5.559 -8.289 9.000) 13.439 4.824 ( -2.260 -5.881 -5.878) 8.617 5.432 ( 2.381 4.671 5.937) 7.921 5.498 ( 0.466 1.904 2.740) 3.369 5.553 ( 1.431 1.269 -2.222) 2.932 5.651 ( 1.947 -0.239 -7.102) 7.368 5.702 ( -3.411 -6.268 5.300) 8.889 5.787 ( -1.663 -4.123 -2.096) 4.915 7.570 ( -0.873 -2.625 0.500) 2.811 7.580 ( -0.645 -2.831 -0.373) 2.927 7.728 ( -0.593 0.161 0.062) 0.617 7.730 ( -0.417 -0.006 -0.162) 0.447 7.806 ( -1.391 -3.442 0.357) 3.730 7.814 ( -1.267 -3.278 -0.332) 3.530======================= Grid point 343 (59/60) =======================q-point: ( 0.38 0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 209Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.129 ( 0.814 -1.409 6.711) 6.905 3.303 ( -1.302 2.255 -8.323) 8.721 3.454 ( -5.734 9.932 4.921) 12.479 3.462 ( -5.438 9.419 2.474) 11.154 3.645 ( -0.615 1.065 -8.345) 8.435 3.666 ( 0.287 -0.497 -10.068) 10.084 4.062 ( -2.169 3.757 12.130) 12.883 4.218 ( -2.949 5.107 1.990) 6.224 4.254 ( 0.887 -1.537 15.095) 15.199 4.520 ( 2.729 -4.728 -1.616) 5.693 4.536 ( -0.850 1.473 -7.972) 8.152 4.717 ( 2.849 -4.934 -12.579) 13.809 5.490 ( -0.865 1.499 4.405) 4.733 5.525 ( -0.913 1.581 7.927) 8.135 5.583 ( 1.783 -3.088 6.677) 7.569 5.604 ( -0.754 1.307 -3.020) 3.376 5.710 ( 1.826 -3.230 -4.431) 5.779 5.711 ( 1.236 -2.074 -6.020) 6.486 7.549 ( 0.865 -1.498 0.548) 1.814 7.560 ( 1.092 -1.891 -0.408) 2.222 7.723 ( -0.344 0.596 0.097) 0.695 7.726 ( -0.246 0.426 -0.186) 0.526 7.777 ( 1.013 -1.754 0.446) 2.074 7.786 ( 0.985 -1.706 -0.426) 2.016======================= Grid point 359 (60/60) =======================q-point: ( 0.31 0.31 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 208Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.113 ( -0.094 -0.163 7.898) 7.901 3.335 ( 1.867 3.234 -12.384) 12.935 3.510 ( 1.363 2.360 3.401) 4.358 3.531 ( -0.953 -1.651 4.811) 5.175 3.688 ( 3.729 6.458 -8.717) 11.471 3.729 ( 0.199 0.345 -9.896) 9.904 4.079 ( 2.459 4.259 18.072) 18.729 4.200 ( 2.503 4.335 12.148) 13.138 4.315 ( -3.260 -5.647 8.262) 10.525 4.439 ( 2.538 4.396 -14.595) 15.452 4.558 ( 0.797 1.380 -4.475) 4.750 4.679 ( -4.266 -7.389 -9.857) 13.037 5.503 ( 0.461 0.798 6.955) 7.016 5.506 ( 1.475 2.555 6.284) 6.942 5.575 ( -2.515 -4.355 7.372) 8.924 5.631 ( 1.580 2.737 -4.643) 5.617 5.652 ( 0.198 0.343 -6.166) 6.178 5.707 ( -2.094 -3.627 -4.509) 6.154 7.534 ( -0.482 -0.834 0.269) 1.000 7.539 ( -0.647 -1.120 -0.130) 1.300 7.730 ( 0.023 0.039 -0.017) 0.049 7.730 ( 0.008 0.015 -0.071) 0.073 7.758 ( -0.714 -1.237 0.467) 1.503 7.769 ( -0.673 -1.165 -0.448) 1.418=================== 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 3/18432 10.0 902.073 902.073 326.366 -0.000 -0.000 0.000 3/18432 20.0 395.886 395.886 203.703 -0.000 0.000 0.000 3/18432 30.0 177.195 177.195 74.602 -0.000 0.000 0.000 3/18432 40.0 102.039 102.039 38.421 -0.000 0.000 0.000 3/18432 50.0 69.475 69.475 25.811 -0.000 0.000 0.000 3/18432 60.0 52.212 52.212 19.897 -0.000 0.000 0.000 3/18432 70.0 41.761 41.761 16.458 -0.000 0.000 0.000 3/18432 80.0 34.832 34.832 14.161 -0.000 0.000 0.000 3/18432 90.0 29.927 29.927 12.489 -0.000 0.000 0.000 3/18432 100.0 26.280 26.280 11.202 -0.000 0.000 0.000 3/18432 110.0 23.462 23.462 10.172 -0.000 0.000 0.000 3/18432 120.0 21.218 21.218 9.325 -0.000 0.000 0.000 3/18432 130.0 19.386 19.386 8.615 -0.000 0.000 0.000 3/18432 140.0 17.861 17.861 8.008 -0.000 0.000 0.000 3/18432 150.0 16.569 16.569 7.485 -0.000 0.000 0.000 3/18432 160.0 15.460 15.460 7.027 -0.000 0.000 0.000 3/18432 170.0 14.496 14.496 6.624 -0.000 0.000 0.000 3/18432 180.0 13.651 13.651 6.265 -0.000 0.000 0.000 3/18432 190.0 12.902 12.902 5.944 -0.000 0.000 0.000 3/18432 200.0 12.234 12.234 5.654 -0.000 0.000 0.000 3/18432 210.0 11.633 11.633 5.392 -0.000 0.000 0.000 3/18432 220.0 11.091 11.091 5.154 -0.000 0.000 0.000 3/18432 230.0 10.599 10.599 4.936 -0.000 0.000 0.000 3/18432 240.0 10.149 10.149 4.736 -0.000 0.000 0.000 3/18432 250.0 9.737 9.737 4.551 -0.000 0.000 0.000 3/18432 260.0 9.358 9.358 4.381 -0.000 0.000 0.000 3/18432 270.0 9.008 9.008 4.223 -0.000 0.000 0.000 3/18432 280.0 8.683 8.683 4.076 -0.000 0.000 0.000 3/18432 290.0 8.382 8.382 3.939 -0.000 0.000 0.000 3/18432 300.0 8.101 8.101 3.811 -0.000 0.000 0.000 3/18432 310.0 7.839 7.839 3.691 -0.000 0.000 0.000 3/18432 320.0 7.593 7.593 3.579 -0.000 0.000 0.000 3/18432 330.0 7.363 7.363 3.473 -0.000 0.000 0.000 3/18432 340.0 7.146 7.146 3.373 -0.000 0.000 0.000 3/18432 350.0 6.942 6.942 3.279 -0.000 0.000 0.000 3/18432 360.0 6.749 6.749 3.190 -0.000 0.000 0.000 3/18432 370.0 6.567 6.567 3.106 -0.000 0.000 0.000 3/18432 380.0 6.395 6.395 3.026 -0.000 0.000 0.000 3/18432 390.0 6.231 6.231 2.950 -0.000 0.000 0.000 3/18432 400.0 6.076 6.076 2.878 -0.000 0.000 0.000 3/18432 410.0 5.928 5.928 2.810 -0.000 0.000 0.000 3/18432 420.0 5.788 5.788 2.744 -0.000 0.000 0.000 3/18432 430.0 5.654 5.654 2.682 -0.000 0.000 0.000 3/18432 440.0 5.526 5.526 2.622 -0.000 0.000 0.000 3/18432 450.0 5.403 5.403 2.565 -0.000 0.000 0.000 3/18432 460.0 5.286 5.286 2.510 -0.000 0.000 0.000 3/18432 470.0 5.175 5.175 2.458 -0.000 0.000 0.000 3/18432 480.0 5.067 5.067 2.408 -0.000 0.000 0.000 3/18432 490.0 4.965 4.965 2.360 -0.000 0.000 0.000 3/18432 500.0 4.866 4.866 2.313 -0.000 0.000 0.000 3/18432 510.0 4.771 4.771 2.269 -0.000 0.000 0.000 3/18432 520.0 4.680 4.680 2.226 -0.000 0.000 0.000 3/18432 530.0 4.592 4.592 2.185 -0.000 0.000 0.000 3/18432 540.0 4.507 4.507 2.145 -0.000 0.000 0.000 3/18432 550.0 4.426 4.426 2.107 -0.000 0.000 0.000 3/18432 560.0 4.347 4.347 2.070 -0.000 0.000 0.000 3/18432 570.0 4.272 4.272 2.034 -0.000 0.000 0.000 3/18432 580.0 4.199 4.199 2.000 -0.000 0.000 0.000 3/18432 590.0 4.128 4.128 1.966 -0.000 0.000 0.000 3/18432 600.0 4.059 4.059 1.934 -0.000 0.000 0.000 3/18432 610.0 3.993 3.993 1.903 -0.000 0.000 0.000 3/18432 620.0 3.929 3.929 1.873 -0.000 0.000 0.000 3/18432 630.0 3.867 3.867 1.844 -0.000 0.000 0.000 3/18432 640.0 3.807 3.807 1.815 -0.000 0.000 0.000 3/18432 650.0 3.749 3.749 1.788 -0.000 0.000 0.000 3/18432 660.0 3.693 3.693 1.761 -0.000 0.000 0.000 3/18432 670.0 3.638 3.638 1.735 -0.000 0.000 0.000 3/18432 680.0 3.585 3.585 1.710 -0.000 0.000 0.000 3/18432 690.0 3.533 3.533 1.686 -0.000 0.000 0.000 3/18432 700.0 3.483 3.483 1.662 -0.000 0.000 0.000 3/18432 710.0 3.434 3.434 1.639 -0.000 0.000 0.000 3/18432 720.0 3.387 3.387 1.617 -0.000 0.000 0.000 3/18432 730.0 3.341 3.341 1.595 -0.000 0.000 0.000 3/18432 740.0 3.296 3.296 1.573 -0.000 0.000 0.000 3/18432 750.0 3.252 3.252 1.553 -0.000 0.000 0.000 3/18432 760.0 3.210 3.210 1.533 -0.000 0.000 0.000 3/18432 770.0 3.168 3.168 1.513 -0.000 0.000 0.000 3/18432 780.0 3.128 3.128 1.494 -0.000 0.000 0.000 3/18432 790.0 3.089 3.089 1.475 -0.000 0.000 0.000 3/18432 800.0 3.050 3.050 1.457 -0.000 0.000 0.000 3/18432 810.0 3.013 3.013 1.439 -0.000 0.000 0.000 3/18432 820.0 2.976 2.976 1.422 -0.000 0.000 0.000 3/18432 830.0 2.941 2.941 1.405 -0.000 0.000 0.000 3/18432 840.0 2.906 2.906 1.389 -0.000 0.000 0.000 3/18432 850.0 2.872 2.872 1.372 -0.000 0.000 0.000 3/18432 860.0 2.839 2.839 1.357 -0.000 0.000 0.000 3/18432 870.0 2.807 2.807 1.341 -0.000 0.000 0.000 3/18432 880.0 2.775 2.775 1.326 -0.000 0.000 0.000 3/18432 890.0 2.744 2.744 1.311 -0.000 0.000 0.000 3/18432 900.0 2.714 2.714 1.297 -0.000 0.000 0.000 3/18432 910.0 2.684 2.684 1.283 -0.000 0.000 0.000 3/18432 920.0 2.655 2.655 1.269 -0.000 0.000 0.000 3/18432 930.0 2.627 2.627 1.256 -0.000 0.000 0.000 3/18432 940.0 2.599 2.599 1.243 -0.000 0.000 0.000 3/18432 950.0 2.572 2.572 1.230 -0.000 0.000 0.000 3/18432 960.0 2.545 2.545 1.217 -0.000 0.000 0.000 3/18432 970.0 2.519 2.519 1.205 -0.000 0.000 0.000 3/18432 980.0 2.493 2.493 1.192 -0.000 0.000 0.000 3/18432 990.0 2.468 2.468 1.180 -0.000 0.000 0.000 3/18432 1000.0 2.444 2.444 1.169 -0.000 0.000 0.000 3/18432Thermal conductivity related properties were written into "kappa-m16163.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 22:38:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|