# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/a716e2c4-b1fe-41a9-b410-585734efcfbe/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 NaNbSe2 / P6_3/mmc (194) / materials id 7939](https://mdr.nims.go.jp/datasets/09d1f0f7-0832-46c4-930d-e27757cf9c99) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 22:37:33]-------------------------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 3.522142461685365 0.000000000000000 0.000000000000000 b -1.761071230842683 3.050264847567385 0.000000000000000 c 0.000000000000000 0.000000000000000 14.940970970000000Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 2 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 *3 Se 0.33333333333333 0.66666666666667 0.14015092031680 78.960 4 Se 0.33333333333333 0.66666666666667 0.35984907968320 78.960 5 Se 0.66666666666667 0.33333333333333 0.64015092031680 78.960 6 Se 0.66666666666667 0.33333333333333 0.85984907968320 78.960 *7 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 8 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906-------------------------------- unit cell ---------------------------------Lattice vectors: a 3.522142461685365 0.000000000000000 0.000000000000000 b -1.761071230842683 3.050264847567385 0.000000000000000 c 0.000000000000000 0.000000000000000 14.940970970000000Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 2 *3 Se 0.33333333333333 0.66666666666667 0.14015092031680 78.960 > 3 4 Se 0.33333333333333 0.66666666666667 0.35984907968320 78.960 > 4 5 Se 0.66666666666667 0.33333333333333 0.64015092031680 78.960 > 5 6 Se 0.66666666666667 0.33333333333333 0.85984907968320 78.960 > 6 *7 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 > 7 8 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 > 8-------------------------------- super cell --------------------------------Lattice vectors: a 14.088569846741461 0.000000000000000 0.000000000000000 b -7.044284923370732 12.201059390269540 0.000000000000000 c 0.000000000000000 0.000000000000000 14.940970970000000Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.25000000000000 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 4 Na 0.75000000000000 0.00000000000000 0.00000000000000 22.990 > 1 5 Na 0.00000000000000 0.25000000000000 0.00000000000000 22.990 > 1 6 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 1 7 Na 0.50000000000000 0.25000000000000 0.00000000000000 22.990 > 1 8 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 1 9 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 10 Na 0.25000000000000 0.50000000000000 0.00000000000000 22.990 > 1 11 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 12 Na 0.75000000000000 0.50000000000000 0.00000000000000 22.990 > 1 13 Na 0.00000000000000 0.75000000000000 0.00000000000000 22.990 > 1 14 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 1 15 Na 0.50000000000000 0.75000000000000 0.00000000000000 22.990 > 1 16 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 1 17 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 2 18 Na 0.25000000000000 0.00000000000000 0.50000000000000 22.990 > 2 19 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 2 20 Na 0.75000000000000 0.00000000000000 0.50000000000000 22.990 > 2 21 Na 0.00000000000000 0.25000000000000 0.50000000000000 22.990 > 2 22 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 2 23 Na 0.50000000000000 0.25000000000000 0.50000000000000 22.990 > 2 24 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 2 25 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 2 26 Na 0.25000000000000 0.50000000000000 0.50000000000000 22.990 > 2 27 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 2 28 Na 0.75000000000000 0.50000000000000 0.50000000000000 22.990 > 2 29 Na 0.00000000000000 0.75000000000000 0.50000000000000 22.990 > 2 30 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 2 31 Na 0.50000000000000 0.75000000000000 0.50000000000000 22.990 > 2 32 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 2 *33 Se 0.08333333333333 0.16666666666667 0.14015092031680 78.960 > 3 34 Se 0.33333333333333 0.16666666666667 0.14015092031680 78.960 > 3 35 Se 0.58333333333333 0.16666666666667 0.14015092031680 78.960 > 3 36 Se 0.83333333333333 0.16666666666667 0.14015092031680 78.960 > 3 37 Se 0.08333333333333 0.41666666666667 0.14015092031680 78.960 > 3 38 Se 0.33333333333333 0.41666666666667 0.14015092031680 78.960 > 3 39 Se 0.58333333333333 0.41666666666667 0.14015092031680 78.960 > 3 40 Se 0.83333333333333 0.41666666666667 0.14015092031680 78.960 > 3 41 Se 0.08333333333333 0.66666666666667 0.14015092031680 78.960 > 3 42 Se 0.33333333333333 0.66666666666667 0.14015092031680 78.960 > 3 43 Se 0.58333333333333 0.66666666666667 0.14015092031680 78.960 > 3 44 Se 0.83333333333333 0.66666666666667 0.14015092031680 78.960 > 3 45 Se 0.08333333333333 0.91666666666667 0.14015092031680 78.960 > 3 46 Se 0.33333333333333 0.91666666666667 0.14015092031680 78.960 > 3 47 Se 0.58333333333333 0.91666666666667 0.14015092031680 78.960 > 3 48 Se 0.83333333333333 0.91666666666667 0.14015092031680 78.960 > 3 49 Se 0.08333333333333 0.16666666666667 0.35984907968320 78.960 > 4 50 Se 0.33333333333333 0.16666666666667 0.35984907968320 78.960 > 4 51 Se 0.58333333333333 0.16666666666667 0.35984907968320 78.960 > 4 52 Se 0.83333333333333 0.16666666666667 0.35984907968320 78.960 > 4 53 Se 0.08333333333333 0.41666666666667 0.35984907968320 78.960 > 4 54 Se 0.33333333333333 0.41666666666667 0.35984907968320 78.960 > 4 55 Se 0.58333333333333 0.41666666666667 0.35984907968320 78.960 > 4 56 Se 0.83333333333333 0.41666666666667 0.35984907968320 78.960 > 4 57 Se 0.08333333333333 0.66666666666667 0.35984907968320 78.960 > 4 58 Se 0.33333333333333 0.66666666666667 0.35984907968320 78.960 > 4 59 Se 0.58333333333333 0.66666666666667 0.35984907968320 78.960 > 4 60 Se 0.83333333333333 0.66666666666667 0.35984907968320 78.960 > 4 61 Se 0.08333333333333 0.91666666666667 0.35984907968320 78.960 > 4 62 Se 0.33333333333333 0.91666666666667 0.35984907968320 78.960 > 4 63 Se 0.58333333333333 0.91666666666667 0.35984907968320 78.960 > 4 64 Se 0.83333333333333 0.91666666666667 0.35984907968320 78.960 > 4 65 Se 0.16666666666667 0.08333333333333 0.64015092031680 78.960 > 5 66 Se 0.41666666666667 0.08333333333333 0.64015092031680 78.960 > 5 67 Se 0.66666666666667 0.08333333333333 0.64015092031680 78.960 > 5 68 Se 0.91666666666667 0.08333333333333 0.64015092031680 78.960 > 5 69 Se 0.16666666666667 0.33333333333333 0.64015092031680 78.960 > 5 70 Se 0.41666666666667 0.33333333333333 0.64015092031680 78.960 > 5 71 Se 0.66666666666667 0.33333333333333 0.64015092031680 78.960 > 5 72 Se 0.91666666666667 0.33333333333333 0.64015092031680 78.960 > 5 73 Se 0.16666666666667 0.58333333333333 0.64015092031680 78.960 > 5 74 Se 0.41666666666667 0.58333333333333 0.64015092031680 78.960 > 5 75 Se 0.66666666666667 0.58333333333333 0.64015092031680 78.960 > 5 76 Se 0.91666666666667 0.58333333333333 0.64015092031680 78.960 > 5 77 Se 0.16666666666667 0.83333333333333 0.64015092031680 78.960 > 5 78 Se 0.41666666666667 0.83333333333333 0.64015092031680 78.960 > 5 79 Se 0.66666666666667 0.83333333333333 0.64015092031680 78.960 > 5 80 Se 0.91666666666667 0.83333333333333 0.64015092031680 78.960 > 5 81 Se 0.16666666666667 0.08333333333333 0.85984907968320 78.960 > 6 82 Se 0.41666666666667 0.08333333333333 0.85984907968320 78.960 > 6 83 Se 0.66666666666667 0.08333333333333 0.85984907968320 78.960 > 6 84 Se 0.91666666666667 0.08333333333333 0.85984907968320 78.960 > 6 85 Se 0.16666666666667 0.33333333333333 0.85984907968320 78.960 > 6 86 Se 0.41666666666667 0.33333333333333 0.85984907968320 78.960 > 6 87 Se 0.66666666666667 0.33333333333333 0.85984907968320 78.960 > 6 88 Se 0.91666666666667 0.33333333333333 0.85984907968320 78.960 > 6 89 Se 0.16666666666667 0.58333333333333 0.85984907968320 78.960 > 6 90 Se 0.41666666666667 0.58333333333333 0.85984907968320 78.960 > 6 91 Se 0.66666666666667 0.58333333333333 0.85984907968320 78.960 > 6 92 Se 0.91666666666667 0.58333333333333 0.85984907968320 78.960 > 6 93 Se 0.16666666666667 0.83333333333333 0.85984907968320 78.960 > 6 94 Se 0.41666666666667 0.83333333333333 0.85984907968320 78.960 > 6 95 Se 0.66666666666667 0.83333333333333 0.85984907968320 78.960 > 6 96 Se 0.91666666666667 0.83333333333333 0.85984907968320 78.960 > 6 *97 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 > 7 98 Nb 0.25000000000000 0.00000000000000 0.25000000000000 92.906 > 7 99 Nb 0.50000000000000 0.00000000000000 0.25000000000000 92.906 > 7 100 Nb 0.75000000000000 0.00000000000000 0.25000000000000 92.906 > 7 101 Nb 0.00000000000000 0.25000000000000 0.25000000000000 92.906 > 7 102 Nb 0.25000000000000 0.25000000000000 0.25000000000000 92.906 > 7 103 Nb 0.50000000000000 0.25000000000000 0.25000000000000 92.906 > 7 104 Nb 0.75000000000000 0.25000000000000 0.25000000000000 92.906 > 7 105 Nb 0.00000000000000 0.50000000000000 0.25000000000000 92.906 > 7 106 Nb 0.25000000000000 0.50000000000000 0.25000000000000 92.906 > 7 107 Nb 0.50000000000000 0.50000000000000 0.25000000000000 92.906 > 7 108 Nb 0.75000000000000 0.50000000000000 0.25000000000000 92.906 > 7 109 Nb 0.00000000000000 0.75000000000000 0.25000000000000 92.906 > 7 110 Nb 0.25000000000000 0.75000000000000 0.25000000000000 92.906 > 7 111 Nb 0.50000000000000 0.75000000000000 0.25000000000000 92.906 > 7 112 Nb 0.75000000000000 0.75000000000000 0.25000000000000 92.906 > 7 113 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 > 8 114 Nb 0.25000000000000 0.00000000000000 0.75000000000000 92.906 > 8 115 Nb 0.50000000000000 0.00000000000000 0.75000000000000 92.906 > 8 116 Nb 0.75000000000000 0.00000000000000 0.75000000000000 92.906 > 8 117 Nb 0.00000000000000 0.25000000000000 0.75000000000000 92.906 > 8 118 Nb 0.25000000000000 0.25000000000000 0.75000000000000 92.906 > 8 119 Nb 0.50000000000000 0.25000000000000 0.75000000000000 92.906 > 8 120 Nb 0.75000000000000 0.25000000000000 0.75000000000000 92.906 > 8 121 Nb 0.00000000000000 0.50000000000000 0.75000000000000 92.906 > 8 122 Nb 0.25000000000000 0.50000000000000 0.75000000000000 92.906 > 8 123 Nb 0.50000000000000 0.50000000000000 0.75000000000000 92.906 > 8 124 Nb 0.75000000000000 0.50000000000000 0.75000000000000 92.906 > 8 125 Nb 0.00000000000000 0.75000000000000 0.75000000000000 92.906 > 8 126 Nb 0.25000000000000 0.75000000000000 0.75000000000000 92.906 > 8 127 Nb 0.50000000000000 0.75000000000000 0.75000000000000 92.906 > 8 128 Nb 0.75000000000000 0.75000000000000 0.75000000000000 92.906 > 8----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 14.6896359 -0.0000000 0.0000000 0.0000000 14.6896359 0.0000000 0.0000000 0.0000000 6.8433434-------------------------- Born effective charges -------------------------- 1 Na 0.9043753 0.0000000 0.0000000 0.0000000 0.9043753 0.0000000 0.0000000 0.0000000 1.9702905 2 Na 0.9043753 0.0000000 0.0000000 0.0000000 0.9043753 0.0000000 0.0000000 0.0000000 1.9702905 3 Se 0.0334796 0.0000000 0.0000000 0.0000000 0.0334796 0.0000000 0.0000000 0.0000000 -0.8218656 4 Se 0.0334796 0.0000000 0.0000000 0.0000000 0.0334796 0.0000000 0.0000000 0.0000000 -0.8218656 5 Se 0.0334796 0.0000000 0.0000000 0.0000000 0.0334796 0.0000000 0.0000000 0.0000000 -0.8218656 6 Se 0.0334796 0.0000000 0.0000000 0.0000000 0.0334796 0.0000000 0.0000000 0.0000000 -0.8218656 7 Nb -0.9713344 -0.0000000 0.0000000 0.0000000 -0.9713344 0.0000000 0.0000000 0.0000000 -0.3265592 8 Nb -0.9713344 -0.0000000 0.0000000 0.0000000 -0.9713344 0.0000000 0.0000000 0.0000000 -0.3265592----------------------------------------------------------------------------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: 242Finding 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): 0.012Solver_block: 80 / 80 - Time: 0.203Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.223--------------------------------- 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: 242Finding 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 22:37:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 22:37:40]-------------------------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 3.522142461685365 0.000000000000000 0.000000000000000 b -1.761071230842683 3.050264847567385 0.000000000000000 c 0.000000000000000 0.000000000000000 14.940970970000000Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 2 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 3 Se 0.33333333333333 0.66666666666667 0.14015092031680 78.960 4 Se 0.33333333333333 0.66666666666667 0.35984907968320 78.960 5 Se 0.66666666666667 0.33333333333333 0.64015092031680 78.960 6 Se 0.66666666666667 0.33333333333333 0.85984907968320 78.960 7 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 8 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906-------------------------------- supercell ---------------------------------Lattice vectors: a 14.088569846741461 0.000000000000000 0.000000000000000 b -7.044284923370732 12.201059390269540 0.000000000000000 c 0.000000000000000 0.000000000000000 14.940970970000000Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.25000000000000 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 4 Na 0.75000000000000 0.00000000000000 0.00000000000000 22.990 > 1 5 Na 0.00000000000000 0.25000000000000 0.00000000000000 22.990 > 1 6 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 1 7 Na 0.50000000000000 0.25000000000000 0.00000000000000 22.990 > 1 8 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 1 9 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 10 Na 0.25000000000000 0.50000000000000 0.00000000000000 22.990 > 1 11 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 12 Na 0.75000000000000 0.50000000000000 0.00000000000000 22.990 > 1 13 Na 0.00000000000000 0.75000000000000 0.00000000000000 22.990 > 1 14 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 1 15 Na 0.50000000000000 0.75000000000000 0.00000000000000 22.990 > 1 16 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 1 17 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 17 18 Na 0.25000000000000 0.00000000000000 0.50000000000000 22.990 > 17 19 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 17 20 Na 0.75000000000000 0.00000000000000 0.50000000000000 22.990 > 17 21 Na 0.00000000000000 0.25000000000000 0.50000000000000 22.990 > 17 22 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 17 23 Na 0.50000000000000 0.25000000000000 0.50000000000000 22.990 > 17 24 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 17 25 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 17 26 Na 0.25000000000000 0.50000000000000 0.50000000000000 22.990 > 17 27 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 17 28 Na 0.75000000000000 0.50000000000000 0.50000000000000 22.990 > 17 29 Na 0.00000000000000 0.75000000000000 0.50000000000000 22.990 > 17 30 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 17 31 Na 0.50000000000000 0.75000000000000 0.50000000000000 22.990 > 17 32 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 17 33 Se 0.08333333333333 0.16666666666667 0.14015092031680 78.960 > 33 34 Se 0.33333333333333 0.16666666666667 0.14015092031680 78.960 > 33 35 Se 0.58333333333333 0.16666666666667 0.14015092031680 78.960 > 33 36 Se 0.83333333333333 0.16666666666667 0.14015092031680 78.960 > 33 37 Se 0.08333333333333 0.41666666666667 0.14015092031680 78.960 > 33 38 Se 0.33333333333333 0.41666666666667 0.14015092031680 78.960 > 33 39 Se 0.58333333333333 0.41666666666667 0.14015092031680 78.960 > 33 40 Se 0.83333333333333 0.41666666666667 0.14015092031680 78.960 > 33 41 Se 0.08333333333333 0.66666666666667 0.14015092031680 78.960 > 33 42 Se 0.33333333333333 0.66666666666667 0.14015092031680 78.960 > 33 43 Se 0.58333333333333 0.66666666666667 0.14015092031680 78.960 > 33 44 Se 0.83333333333333 0.66666666666667 0.14015092031680 78.960 > 33 45 Se 0.08333333333333 0.91666666666667 0.14015092031680 78.960 > 33 46 Se 0.33333333333333 0.91666666666667 0.14015092031680 78.960 > 33 47 Se 0.58333333333333 0.91666666666667 0.14015092031680 78.960 > 33 48 Se 0.83333333333333 0.91666666666667 0.14015092031680 78.960 > 33 49 Se 0.08333333333333 0.16666666666667 0.35984907968320 78.960 > 49 50 Se 0.33333333333333 0.16666666666667 0.35984907968320 78.960 > 49 51 Se 0.58333333333333 0.16666666666667 0.35984907968320 78.960 > 49 52 Se 0.83333333333333 0.16666666666667 0.35984907968320 78.960 > 49 53 Se 0.08333333333333 0.41666666666667 0.35984907968320 78.960 > 49 54 Se 0.33333333333333 0.41666666666667 0.35984907968320 78.960 > 49 55 Se 0.58333333333333 0.41666666666667 0.35984907968320 78.960 > 49 56 Se 0.83333333333333 0.41666666666667 0.35984907968320 78.960 > 49 57 Se 0.08333333333333 0.66666666666667 0.35984907968320 78.960 > 49 58 Se 0.33333333333333 0.66666666666667 0.35984907968320 78.960 > 49 59 Se 0.58333333333333 0.66666666666667 0.35984907968320 78.960 > 49 60 Se 0.83333333333333 0.66666666666667 0.35984907968320 78.960 > 49 61 Se 0.08333333333333 0.91666666666667 0.35984907968320 78.960 > 49 62 Se 0.33333333333333 0.91666666666667 0.35984907968320 78.960 > 49 63 Se 0.58333333333333 0.91666666666667 0.35984907968320 78.960 > 49 64 Se 0.83333333333333 0.91666666666667 0.35984907968320 78.960 > 49 65 Se 0.16666666666667 0.08333333333333 0.64015092031680 78.960 > 65 66 Se 0.41666666666667 0.08333333333333 0.64015092031680 78.960 > 65 67 Se 0.66666666666667 0.08333333333333 0.64015092031680 78.960 > 65 68 Se 0.91666666666667 0.08333333333333 0.64015092031680 78.960 > 65 69 Se 0.16666666666667 0.33333333333333 0.64015092031680 78.960 > 65 70 Se 0.41666666666667 0.33333333333333 0.64015092031680 78.960 > 65 71 Se 0.66666666666667 0.33333333333333 0.64015092031680 78.960 > 65 72 Se 0.91666666666667 0.33333333333333 0.64015092031680 78.960 > 65 73 Se 0.16666666666667 0.58333333333333 0.64015092031680 78.960 > 65 74 Se 0.41666666666667 0.58333333333333 0.64015092031680 78.960 > 65 75 Se 0.66666666666667 0.58333333333333 0.64015092031680 78.960 > 65 76 Se 0.91666666666667 0.58333333333333 0.64015092031680 78.960 > 65 77 Se 0.16666666666667 0.83333333333333 0.64015092031680 78.960 > 65 78 Se 0.41666666666667 0.83333333333333 0.64015092031680 78.960 > 65 79 Se 0.66666666666667 0.83333333333333 0.64015092031680 78.960 > 65 80 Se 0.91666666666667 0.83333333333333 0.64015092031680 78.960 > 65 81 Se 0.16666666666667 0.08333333333333 0.85984907968320 78.960 > 81 82 Se 0.41666666666667 0.08333333333333 0.85984907968320 78.960 > 81 83 Se 0.66666666666667 0.08333333333333 0.85984907968320 78.960 > 81 84 Se 0.91666666666667 0.08333333333333 0.85984907968320 78.960 > 81 85 Se 0.16666666666667 0.33333333333333 0.85984907968320 78.960 > 81 86 Se 0.41666666666667 0.33333333333333 0.85984907968320 78.960 > 81 87 Se 0.66666666666667 0.33333333333333 0.85984907968320 78.960 > 81 88 Se 0.91666666666667 0.33333333333333 0.85984907968320 78.960 > 81 89 Se 0.16666666666667 0.58333333333333 0.85984907968320 78.960 > 81 90 Se 0.41666666666667 0.58333333333333 0.85984907968320 78.960 > 81 91 Se 0.66666666666667 0.58333333333333 0.85984907968320 78.960 > 81 92 Se 0.91666666666667 0.58333333333333 0.85984907968320 78.960 > 81 93 Se 0.16666666666667 0.83333333333333 0.85984907968320 78.960 > 81 94 Se 0.41666666666667 0.83333333333333 0.85984907968320 78.960 > 81 95 Se 0.66666666666667 0.83333333333333 0.85984907968320 78.960 > 81 96 Se 0.91666666666667 0.83333333333333 0.85984907968320 78.960 > 81 97 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 > 97 98 Nb 0.25000000000000 0.00000000000000 0.25000000000000 92.906 > 97 99 Nb 0.50000000000000 0.00000000000000 0.25000000000000 92.906 > 97 100 Nb 0.75000000000000 0.00000000000000 0.25000000000000 92.906 > 97 101 Nb 0.00000000000000 0.25000000000000 0.25000000000000 92.906 > 97 102 Nb 0.25000000000000 0.25000000000000 0.25000000000000 92.906 > 97 103 Nb 0.50000000000000 0.25000000000000 0.25000000000000 92.906 > 97 104 Nb 0.75000000000000 0.25000000000000 0.25000000000000 92.906 > 97 105 Nb 0.00000000000000 0.50000000000000 0.25000000000000 92.906 > 97 106 Nb 0.25000000000000 0.50000000000000 0.25000000000000 92.906 > 97 107 Nb 0.50000000000000 0.50000000000000 0.25000000000000 92.906 > 97 108 Nb 0.75000000000000 0.50000000000000 0.25000000000000 92.906 > 97 109 Nb 0.00000000000000 0.75000000000000 0.25000000000000 92.906 > 97 110 Nb 0.25000000000000 0.75000000000000 0.25000000000000 92.906 > 97 111 Nb 0.50000000000000 0.75000000000000 0.25000000000000 92.906 > 97 112 Nb 0.75000000000000 0.75000000000000 0.25000000000000 92.906 > 97 113 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 > 113 114 Nb 0.25000000000000 0.00000000000000 0.75000000000000 92.906 > 113 115 Nb 0.50000000000000 0.00000000000000 0.75000000000000 92.906 > 113 116 Nb 0.75000000000000 0.00000000000000 0.75000000000000 92.906 > 113 117 Nb 0.00000000000000 0.25000000000000 0.75000000000000 92.906 > 113 118 Nb 0.25000000000000 0.25000000000000 0.75000000000000 92.906 > 113 119 Nb 0.50000000000000 0.25000000000000 0.75000000000000 92.906 > 113 120 Nb 0.75000000000000 0.25000000000000 0.75000000000000 92.906 > 113 121 Nb 0.00000000000000 0.50000000000000 0.75000000000000 92.906 > 113 122 Nb 0.25000000000000 0.50000000000000 0.75000000000000 92.906 > 113 123 Nb 0.50000000000000 0.50000000000000 0.75000000000000 92.906 > 113 124 Nb 0.75000000000000 0.50000000000000 0.75000000000000 92.906 > 113 125 Nb 0.00000000000000 0.75000000000000 0.75000000000000 92.906 > 113 126 Nb 0.25000000000000 0.75000000000000 0.75000000000000 92.906 > 113 127 Nb 0.50000000000000 0.75000000000000 0.75000000000000 92.906 > 113 128 Nb 0.75000000000000 0.75000000000000 0.75000000000000 92.906 > 113----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 14.6896359 -0.0000000 0.0000000 0.0000000 14.6896359 0.0000000 0.0000000 0.0000000 6.8433434-------------------------- Born effective charges -------------------------- 1 Na 0.9043753 0.0000000 0.0000000 0.0000000 0.9043753 0.0000000 0.0000000 0.0000000 1.9702905 2 Na 0.9043753 0.0000000 0.0000000 0.0000000 0.9043753 0.0000000 0.0000000 0.0000000 1.9702905 3 Se 0.0334796 0.0000000 0.0000000 0.0000000 0.0334796 0.0000000 0.0000000 0.0000000 -0.8218656 4 Se 0.0334796 0.0000000 0.0000000 0.0000000 0.0334796 0.0000000 0.0000000 0.0000000 -0.8218656 5 Se 0.0334796 0.0000000 0.0000000 0.0000000 0.0334796 0.0000000 0.0000000 0.0000000 -0.8218656 6 Se 0.0334796 0.0000000 0.0000000 0.0000000 0.0334796 0.0000000 0.0000000 0.0000000 -0.8218656 7 Nb -0.9713344 -0.0000000 0.0000000 0.0000000 -0.9713344 0.0000000 0.0000000 0.0000000 -0.3265592 8 Nb -0.9713344 -0.0000000 0.0000000 0.0000000 -0.9713344 0.0000000 0.0000000 0.0000000 -0.3265592----------------------------------------------------------------------------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 (xxx) -0.00000001 (xxx) -0.00000001 (xxx)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 22:37:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 22:37:47]-------------------------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 3.522142461685365 0.000000000000000 0.000000000000000 b -1.761071230842683 3.050264847567385 0.000000000000000 c 0.000000000000000 0.000000000000000 14.940970970000000Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 2 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 3 Se 0.33333333333333 0.66666666666667 0.14015092031680 78.960 4 Se 0.33333333333333 0.66666666666667 0.35984907968320 78.960 5 Se 0.66666666666667 0.33333333333333 0.64015092031680 78.960 6 Se 0.66666666666667 0.33333333333333 0.85984907968320 78.960 7 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 8 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906-------------------------------- supercell ---------------------------------Lattice vectors: a 14.088569846741461 0.000000000000000 0.000000000000000 b -7.044284923370732 12.201059390269540 0.000000000000000 c 0.000000000000000 0.000000000000000 14.940970970000000Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.25000000000000 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 4 Na 0.75000000000000 0.00000000000000 0.00000000000000 22.990 > 1 5 Na 0.00000000000000 0.25000000000000 0.00000000000000 22.990 > 1 6 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 1 7 Na 0.50000000000000 0.25000000000000 0.00000000000000 22.990 > 1 8 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 1 9 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 10 Na 0.25000000000000 0.50000000000000 0.00000000000000 22.990 > 1 11 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 12 Na 0.75000000000000 0.50000000000000 0.00000000000000 22.990 > 1 13 Na 0.00000000000000 0.75000000000000 0.00000000000000 22.990 > 1 14 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 1 15 Na 0.50000000000000 0.75000000000000 0.00000000000000 22.990 > 1 16 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 1 17 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 17 18 Na 0.25000000000000 0.00000000000000 0.50000000000000 22.990 > 17 19 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 17 20 Na 0.75000000000000 0.00000000000000 0.50000000000000 22.990 > 17 21 Na 0.00000000000000 0.25000000000000 0.50000000000000 22.990 > 17 22 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 17 23 Na 0.50000000000000 0.25000000000000 0.50000000000000 22.990 > 17 24 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 17 25 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 17 26 Na 0.25000000000000 0.50000000000000 0.50000000000000 22.990 > 17 27 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 17 28 Na 0.75000000000000 0.50000000000000 0.50000000000000 22.990 > 17 29 Na 0.00000000000000 0.75000000000000 0.50000000000000 22.990 > 17 30 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 17 31 Na 0.50000000000000 0.75000000000000 0.50000000000000 22.990 > 17 32 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 17 33 Se 0.08333333333333 0.16666666666667 0.14015092031680 78.960 > 33 34 Se 0.33333333333333 0.16666666666667 0.14015092031680 78.960 > 33 35 Se 0.58333333333333 0.16666666666667 0.14015092031680 78.960 > 33 36 Se 0.83333333333333 0.16666666666667 0.14015092031680 78.960 > 33 37 Se 0.08333333333333 0.41666666666667 0.14015092031680 78.960 > 33 38 Se 0.33333333333333 0.41666666666667 0.14015092031680 78.960 > 33 39 Se 0.58333333333333 0.41666666666667 0.14015092031680 78.960 > 33 40 Se 0.83333333333333 0.41666666666667 0.14015092031680 78.960 > 33 41 Se 0.08333333333333 0.66666666666667 0.14015092031680 78.960 > 33 42 Se 0.33333333333333 0.66666666666667 0.14015092031680 78.960 > 33 43 Se 0.58333333333333 0.66666666666667 0.14015092031680 78.960 > 33 44 Se 0.83333333333333 0.66666666666667 0.14015092031680 78.960 > 33 45 Se 0.08333333333333 0.91666666666667 0.14015092031680 78.960 > 33 46 Se 0.33333333333333 0.91666666666667 0.14015092031680 78.960 > 33 47 Se 0.58333333333333 0.91666666666667 0.14015092031680 78.960 > 33 48 Se 0.83333333333333 0.91666666666667 0.14015092031680 78.960 > 33 49 Se 0.08333333333333 0.16666666666667 0.35984907968320 78.960 > 49 50 Se 0.33333333333333 0.16666666666667 0.35984907968320 78.960 > 49 51 Se 0.58333333333333 0.16666666666667 0.35984907968320 78.960 > 49 52 Se 0.83333333333333 0.16666666666667 0.35984907968320 78.960 > 49 53 Se 0.08333333333333 0.41666666666667 0.35984907968320 78.960 > 49 54 Se 0.33333333333333 0.41666666666667 0.35984907968320 78.960 > 49 55 Se 0.58333333333333 0.41666666666667 0.35984907968320 78.960 > 49 56 Se 0.83333333333333 0.41666666666667 0.35984907968320 78.960 > 49 57 Se 0.08333333333333 0.66666666666667 0.35984907968320 78.960 > 49 58 Se 0.33333333333333 0.66666666666667 0.35984907968320 78.960 > 49 59 Se 0.58333333333333 0.66666666666667 0.35984907968320 78.960 > 49 60 Se 0.83333333333333 0.66666666666667 0.35984907968320 78.960 > 49 61 Se 0.08333333333333 0.91666666666667 0.35984907968320 78.960 > 49 62 Se 0.33333333333333 0.91666666666667 0.35984907968320 78.960 > 49 63 Se 0.58333333333333 0.91666666666667 0.35984907968320 78.960 > 49 64 Se 0.83333333333333 0.91666666666667 0.35984907968320 78.960 > 49 65 Se 0.16666666666667 0.08333333333333 0.64015092031680 78.960 > 65 66 Se 0.41666666666667 0.08333333333333 0.64015092031680 78.960 > 65 67 Se 0.66666666666667 0.08333333333333 0.64015092031680 78.960 > 65 68 Se 0.91666666666667 0.08333333333333 0.64015092031680 78.960 > 65 69 Se 0.16666666666667 0.33333333333333 0.64015092031680 78.960 > 65 70 Se 0.41666666666667 0.33333333333333 0.64015092031680 78.960 > 65 71 Se 0.66666666666667 0.33333333333333 0.64015092031680 78.960 > 65 72 Se 0.91666666666667 0.33333333333333 0.64015092031680 78.960 > 65 73 Se 0.16666666666667 0.58333333333333 0.64015092031680 78.960 > 65 74 Se 0.41666666666667 0.58333333333333 0.64015092031680 78.960 > 65 75 Se 0.66666666666667 0.58333333333333 0.64015092031680 78.960 > 65 76 Se 0.91666666666667 0.58333333333333 0.64015092031680 78.960 > 65 77 Se 0.16666666666667 0.83333333333333 0.64015092031680 78.960 > 65 78 Se 0.41666666666667 0.83333333333333 0.64015092031680 78.960 > 65 79 Se 0.66666666666667 0.83333333333333 0.64015092031680 78.960 > 65 80 Se 0.91666666666667 0.83333333333333 0.64015092031680 78.960 > 65 81 Se 0.16666666666667 0.08333333333333 0.85984907968320 78.960 > 81 82 Se 0.41666666666667 0.08333333333333 0.85984907968320 78.960 > 81 83 Se 0.66666666666667 0.08333333333333 0.85984907968320 78.960 > 81 84 Se 0.91666666666667 0.08333333333333 0.85984907968320 78.960 > 81 85 Se 0.16666666666667 0.33333333333333 0.85984907968320 78.960 > 81 86 Se 0.41666666666667 0.33333333333333 0.85984907968320 78.960 > 81 87 Se 0.66666666666667 0.33333333333333 0.85984907968320 78.960 > 81 88 Se 0.91666666666667 0.33333333333333 0.85984907968320 78.960 > 81 89 Se 0.16666666666667 0.58333333333333 0.85984907968320 78.960 > 81 90 Se 0.41666666666667 0.58333333333333 0.85984907968320 78.960 > 81 91 Se 0.66666666666667 0.58333333333333 0.85984907968320 78.960 > 81 92 Se 0.91666666666667 0.58333333333333 0.85984907968320 78.960 > 81 93 Se 0.16666666666667 0.83333333333333 0.85984907968320 78.960 > 81 94 Se 0.41666666666667 0.83333333333333 0.85984907968320 78.960 > 81 95 Se 0.66666666666667 0.83333333333333 0.85984907968320 78.960 > 81 96 Se 0.91666666666667 0.83333333333333 0.85984907968320 78.960 > 81 97 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 > 97 98 Nb 0.25000000000000 0.00000000000000 0.25000000000000 92.906 > 97 99 Nb 0.50000000000000 0.00000000000000 0.25000000000000 92.906 > 97 100 Nb 0.75000000000000 0.00000000000000 0.25000000000000 92.906 > 97 101 Nb 0.00000000000000 0.25000000000000 0.25000000000000 92.906 > 97 102 Nb 0.25000000000000 0.25000000000000 0.25000000000000 92.906 > 97 103 Nb 0.50000000000000 0.25000000000000 0.25000000000000 92.906 > 97 104 Nb 0.75000000000000 0.25000000000000 0.25000000000000 92.906 > 97 105 Nb 0.00000000000000 0.50000000000000 0.25000000000000 92.906 > 97 106 Nb 0.25000000000000 0.50000000000000 0.25000000000000 92.906 > 97 107 Nb 0.50000000000000 0.50000000000000 0.25000000000000 92.906 > 97 108 Nb 0.75000000000000 0.50000000000000 0.25000000000000 92.906 > 97 109 Nb 0.00000000000000 0.75000000000000 0.25000000000000 92.906 > 97 110 Nb 0.25000000000000 0.75000000000000 0.25000000000000 92.906 > 97 111 Nb 0.50000000000000 0.75000000000000 0.25000000000000 92.906 > 97 112 Nb 0.75000000000000 0.75000000000000 0.25000000000000 92.906 > 97 113 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 > 113 114 Nb 0.25000000000000 0.00000000000000 0.75000000000000 92.906 > 113 115 Nb 0.50000000000000 0.00000000000000 0.75000000000000 92.906 > 113 116 Nb 0.75000000000000 0.00000000000000 0.75000000000000 92.906 > 113 117 Nb 0.00000000000000 0.25000000000000 0.75000000000000 92.906 > 113 118 Nb 0.25000000000000 0.25000000000000 0.75000000000000 92.906 > 113 119 Nb 0.50000000000000 0.25000000000000 0.75000000000000 92.906 > 113 120 Nb 0.75000000000000 0.25000000000000 0.75000000000000 92.906 > 113 121 Nb 0.00000000000000 0.50000000000000 0.75000000000000 92.906 > 113 122 Nb 0.25000000000000 0.50000000000000 0.75000000000000 92.906 > 113 123 Nb 0.50000000000000 0.50000000000000 0.75000000000000 92.906 > 113 124 Nb 0.75000000000000 0.50000000000000 0.75000000000000 92.906 > 113 125 Nb 0.00000000000000 0.75000000000000 0.75000000000000 92.906 > 113 126 Nb 0.25000000000000 0.75000000000000 0.75000000000000 92.906 > 113 127 Nb 0.50000000000000 0.75000000000000 0.75000000000000 92.906 > 113 128 Nb 0.75000000000000 0.75000000000000 0.75000000000000 92.906 > 113----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 14.6896359 -0.0000000 0.0000000 0.0000000 14.6896359 0.0000000 0.0000000 0.0000000 6.8433434-------------------------- Born effective charges -------------------------- 1 Na 0.9043753 0.0000000 0.0000000 0.0000000 0.9043753 0.0000000 0.0000000 0.0000000 1.9702905 2 Na 0.9043753 0.0000000 0.0000000 0.0000000 0.9043753 0.0000000 0.0000000 0.0000000 1.9702905 3 Se 0.0334796 0.0000000 0.0000000 0.0000000 0.0334796 0.0000000 0.0000000 0.0000000 -0.8218656 4 Se 0.0334796 0.0000000 0.0000000 0.0000000 0.0334796 0.0000000 0.0000000 0.0000000 -0.8218656 5 Se 0.0334796 0.0000000 0.0000000 0.0000000 0.0334796 0.0000000 0.0000000 0.0000000 -0.8218656 6 Se 0.0334796 0.0000000 0.0000000 0.0000000 0.0334796 0.0000000 0.0000000 0.0000000 -0.8218656 7 Nb -0.9713344 -0.0000000 0.0000000 0.0000000 -0.9713344 0.0000000 0.0000000 0.0000000 -0.3265592 8 Nb -0.9713344 -0.0000000 0.0000000 0.0000000 -0.9713344 0.0000000 0.0000000 0.0000000 -0.3265592----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx)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: 0.76, Number of G-points: 305, Lambda: 0.28Running 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: 0.00e+00 0.00e+00 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 1.187 ( 0.000 0.000 0.000) 0.000 1.187 ( 0.000 0.000 0.000) 0.000 2.095 ( 0.000 0.000 0.000) 0.000 3.466 ( 0.000 0.000 0.000) 0.000 3.466 ( 0.000 0.000 0.000) 0.000 3.986 ( 0.000 0.000 0.000) 0.000 3.986 ( 0.000 0.000 0.000) 0.000 4.822 ( 0.000 0.000 0.000) 0.000 4.822 ( 0.000 0.000 0.000) 0.000 5.111 ( 0.000 0.000 0.000) 0.000 5.111 ( 0.000 0.000 0.000) 0.000 5.639 ( 0.000 0.000 0.000) 0.000 6.166 ( 0.000 0.000 0.000) 0.000 6.728 ( 0.000 0.000 0.000) 0.000 7.766 ( 0.000 0.000 0.000) 0.000 7.983 ( 0.000 0.000 0.000) 0.000 7.983 ( 0.000 0.000 0.000) 0.000 7.990 ( 0.000 0.000 0.000) 0.000 7.990 ( 0.000 0.000 0.000) 0.000 9.419 ( 0.000 0.000 0.000) 0.000 9.436 ( 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: 0.00e+00 0.00e+00 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| 0.514 ( 22.384 12.923 0.000) 25.847 0.590 ( 24.476 14.131 0.000) 28.262 0.989 ( 41.102 23.730 0.000) 47.460 1.338 ( 11.847 6.840 0.000) 13.679 1.490 ( 22.072 12.743 0.000) 25.486 1.971 ( -8.674 -5.008 0.000) 10.016 3.485 ( 1.518 0.876 0.000) 1.753 3.673 ( 15.885 9.171 0.000) 18.342 4.008 ( 1.856 1.071 0.000) 2.143 4.234 ( 4.831 2.789 0.000) 5.579 4.800 ( -1.814 -1.047 0.000) 2.094 4.840 ( 1.494 0.862 0.000) 1.725 5.129 ( 1.470 0.849 0.000) 1.697 5.175 ( 4.932 2.848 0.000) 5.695 5.556 ( -5.780 -3.337 0.000) 6.674 6.200 ( 2.969 1.714 0.000) 3.428 6.673 ( -4.370 -2.523 0.000) 5.046 7.424 ( -20.411 -11.784 0.000) 23.569 7.980 ( -0.259 -0.150 0.000) 0.299 7.986 ( -0.394 -0.228 0.000) 0.455 8.014 ( 1.465 0.846 0.000) 1.691 8.100 ( 4.074 2.352 0.000) 4.704 9.362 ( -4.758 -2.747 0.000) 5.494 9.378 ( -4.811 -2.777 0.000) 5.555======================= Grid point 2 (3/60) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 1.065 ( 24.062 13.892 0.000) 27.785 1.148 ( 22.481 12.980 0.000) 25.959 1.689 ( 16.661 9.619 0.000) 19.238 1.793 ( -4.252 -2.455 0.000) 4.910 1.920 ( 36.431 21.033 0.000) 42.067 2.085 ( 27.118 15.657 0.000) 31.313 3.536 ( 2.791 1.612 0.000) 3.223 4.071 ( 3.401 1.964 0.000) 3.927 4.128 ( 20.940 12.090 0.000) 24.179 4.385 ( 7.415 4.281 0.000) 8.562 4.745 ( -2.457 -1.419 0.000) 2.837 4.889 ( 2.555 1.475 0.000) 2.950 5.178 ( 2.629 1.518 0.000) 3.036 5.319 ( 6.840 3.949 0.000) 7.898 5.450 ( -1.557 -0.899 0.000) 1.798 6.305 ( 5.668 3.272 0.000) 6.544 6.539 ( -6.621 -3.823 0.000) 7.646 6.959 ( -17.918 -10.345 0.000) 20.690 7.970 ( -0.672 -0.388 0.000) 0.776 7.971 ( -0.816 -0.471 0.000) 0.942 8.051 ( 1.453 0.839 0.000) 1.678 8.162 ( 1.465 0.846 0.000) 1.692 9.200 ( -8.718 -5.034 0.000) 10.067 9.216 ( -8.684 -5.014 0.000) 10.028======================= Grid point 3 (4/60) =======================q-point: ( 0.19 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 1.637 ( 23.527 13.583 0.000) 27.166 1.643 ( 19.212 11.092 0.000) 22.184 1.837 ( 8.823 5.094 0.000) 10.188 2.087 ( 16.435 9.489 0.000) 18.978 2.603 ( 22.975 13.265 0.000) 26.530 2.823 ( 32.673 18.864 0.000) 37.728 3.613 ( 3.602 2.080 0.000) 4.159 4.165 ( 4.391 2.535 0.000) 5.071 4.562 ( 7.276 4.201 0.000) 8.401 4.570 ( 10.474 6.047 0.000) 12.094 4.745 ( 8.043 4.643 0.000) 9.287 4.956 ( 2.978 1.719 0.000) 3.438 5.249 ( 3.260 1.882 0.000) 3.765 5.485 ( 6.888 3.977 0.000) 7.954 5.514 ( 6.685 3.860 0.000) 7.719 6.370 ( -7.937 -4.583 0.000) 9.165 6.449 ( 5.921 3.419 0.000) 6.837 6.586 ( -13.358 -7.712 0.000) 15.424 7.944 ( -1.381 -0.797 0.000) 1.595 7.951 ( -1.032 -0.596 0.000) 1.191 8.072 ( 0.193 0.111 0.000) 0.222 8.174 ( -0.477 -0.276 0.000) 0.551 8.961 ( -11.145 -6.435 0.000) 12.869 8.979 ( -11.060 -6.386 0.000) 12.771======================= Grid point 4 (5/60) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 2.049 ( 14.965 8.640 0.000) 17.280 2.103 ( 18.186 10.499 0.000) 20.999 2.252 ( 22.789 13.157 0.000) 26.315 2.447 ( 13.646 7.879 0.000) 15.757 3.084 ( 17.855 10.308 0.000) 20.617 3.517 ( 24.865 14.356 0.000) 28.712 3.702 ( 3.816 2.203 0.000) 4.407 4.273 ( 4.674 2.699 0.000) 5.397 4.609 ( -0.672 -0.388 0.000) 0.777 4.731 ( 7.586 4.380 0.000) 8.760 5.026 ( 2.820 1.628 0.000) 3.257 5.123 ( 16.877 9.744 0.000) 19.488 5.328 ( 3.298 1.904 0.000) 3.808 5.634 ( 5.562 3.211 0.000) 6.423 5.734 ( 11.115 6.417 0.000) 12.834 6.119 ( -13.237 -7.642 0.000) 15.285 6.371 ( -4.823 -2.784 0.000) 5.569 6.560 ( 3.060 1.767 0.000) 3.534 7.907 ( -1.716 -0.991 0.000) 1.982 7.922 ( -1.316 -0.760 0.000) 1.520 8.057 ( -1.502 -0.867 0.000) 1.734 8.139 ( -2.482 -1.433 0.000) 2.866 8.690 ( -11.400 -6.582 0.000) 13.163 8.708 ( -11.404 -6.584 0.000) 13.168======================= Grid point 5 (6/60) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 2.348 ( 10.333 5.965 0.000) 11.931 2.577 ( 21.393 12.351 0.000) 24.703 2.724 ( 9.708 5.605 0.000) 11.210 2.776 ( 20.733 11.970 0.000) 23.940 3.446 ( 12.710 7.338 0.000) 14.676 3.789 ( 3.427 1.979 0.000) 3.958 3.950 ( 11.379 6.569 0.000) 13.139 4.380 ( 4.206 2.428 0.000) 4.856 4.599 ( -0.062 -0.036 0.000) 0.071 4.966 ( 12.905 7.451 0.000) 14.901 5.086 ( 2.283 1.318 0.000) 2.636 5.401 ( 2.829 1.633 0.000) 3.266 5.445 ( 9.080 5.242 0.000) 10.485 5.758 ( 5.662 3.269 0.000) 6.538 5.779 ( -14.202 -8.200 0.000) 16.399 6.014 ( 11.343 6.549 0.000) 13.098 6.310 ( -1.053 -0.608 0.000) 1.216 6.578 ( -1.613 -0.932 0.000) 1.863 7.866 ( -1.663 -0.960 0.000) 1.920 7.891 ( -1.283 -0.741 0.000) 1.481 8.004 ( -2.887 -1.667 0.000) 3.333 8.060 ( -4.095 -2.364 0.000) 4.729 8.440 ( -9.448 -5.455 0.000) 10.909 8.458 ( -9.337 -5.391 0.000) 10.781======================= Grid point 6 (7/60) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 2.541 ( 6.061 3.500 0.000) 6.999 2.906 ( 5.718 3.301 0.000) 6.603 3.084 ( 20.740 11.974 0.000) 23.948 3.207 ( 15.147 8.745 0.000) 17.490 3.677 ( 6.498 3.752 0.000) 7.504 3.860 ( 2.547 1.471 0.000) 2.941 4.111 ( 4.327 2.498 0.000) 4.996 4.467 ( 3.104 1.792 0.000) 3.584 4.610 ( 0.966 0.558 0.000) 1.116 5.132 ( 1.561 0.901 0.000) 1.803 5.266 ( 4.907 2.833 0.000) 5.666 5.459 ( 2.024 1.168 0.000) 2.337 5.501 ( -2.600 -1.501 0.000) 3.003 5.533 ( -0.244 -0.141 0.000) 0.282 5.899 ( 4.472 2.582 0.000) 5.164 6.259 ( 7.173 4.142 0.000) 8.283 6.298 ( 1.223 0.706 0.000) 1.412 6.501 ( -3.932 -2.270 0.000) 4.540 7.831 ( -1.224 -0.707 0.000) 1.413 7.864 ( -0.932 -0.538 0.000) 1.076 7.926 ( -3.556 -2.053 0.000) 4.106 7.956 ( -4.298 -2.482 0.000) 4.963 8.251 ( -6.436 -3.716 0.000) 7.432 8.282 ( -5.492 -3.171 0.000) 6.341======================= Grid point 7 (8/60) =======================q-point: ( 0.44 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 2.642 ( 2.661 1.537 0.000) 3.073 3.001 ( 2.471 1.427 0.000) 2.854 3.470 ( 7.490 4.325 0.000) 8.649 3.523 ( 14.639 8.452 0.000) 16.904 3.756 ( 0.918 0.530 0.000) 1.060 3.907 ( 1.348 0.778 0.000) 1.556 4.223 ( 5.196 3.000 0.000) 6.000 4.524 ( 1.623 0.937 0.000) 1.874 4.630 ( 0.264 0.152 0.000) 0.305 5.082 ( -10.183 -5.879 0.000) 11.758 5.160 ( 0.784 0.452 0.000) 0.905 5.495 ( 1.045 0.603 0.000) 1.206 5.519 ( 0.539 0.311 0.000) 0.622 5.745 ( 12.844 7.415 0.000) 14.831 5.893 ( -4.814 -2.780 0.000) 5.559 6.232 ( -3.753 -2.167 0.000) 4.333 6.449 ( -0.153 -0.088 0.000) 0.177 6.452 ( 5.584 3.224 0.000) 6.448 7.809 ( -0.611 -0.353 0.000) 0.706 7.842 ( -3.162 -1.826 0.000) 3.652 7.848 ( -0.456 -0.263 0.000) 0.526 7.877 ( -2.280 -1.316 0.000) 2.633 8.138 ( -3.087 -1.782 0.000) 3.565 8.193 ( -2.259 -1.304 0.000) 2.608======================= Grid point 8 (9/60) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 2.673 ( 0.000 0.000 0.000) 0.000 3.029 ( 0.000 0.000 0.000) 0.000 3.554 ( 0.000 0.000 0.000) 0.000 3.716 ( 0.000 0.000 0.000) 0.000 3.761 ( 0.000 0.000 0.000) 0.000 3.923 ( 0.000 0.000 0.000) 0.000 4.303 ( 0.000 0.000 0.000) 0.000 4.543 ( 0.000 0.000 0.000) 0.000 4.624 ( 0.000 0.000 0.000) 0.000 4.942 ( 0.000 0.000 0.000) 0.000 5.169 ( 0.000 0.000 0.000) 0.000 5.508 ( 0.000 0.000 0.000) 0.000 5.556 ( 0.000 0.000 0.000) 0.000 5.788 ( 0.000 0.000 0.000) 0.000 5.944 ( -0.000 -0.000 0.000) 0.000 6.146 ( 0.000 0.000 0.000) 0.000 6.456 ( 0.000 0.000 0.000) 0.000 6.521 ( 0.000 0.000 0.000) 0.000 7.801 ( -0.000 -0.000 0.000) 0.000 7.802 ( 0.000 0.000 0.000) 0.000 7.842 ( 0.000 0.000 0.000) 0.000 7.849 ( 0.000 0.000 0.000) 0.000 8.102 ( 0.000 0.000 0.000) 0.000 8.167 ( 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: 0.00e+00 0.00e+00 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| 0.912 ( 13.627 23.603 0.000) 27.255 1.033 ( 14.431 24.995 0.000) 28.862 1.542 ( 12.126 21.004 0.000) 24.253 1.730 ( 19.856 34.392 0.000) 39.713 1.827 ( -3.950 -6.842 0.000) 7.900 1.894 ( 13.994 24.238 0.000) 27.987 3.527 ( 1.837 3.182 0.000) 3.675 3.990 ( 11.489 19.899 0.000) 22.977 4.051 ( 1.739 3.013 0.000) 3.479 4.339 ( 4.089 7.082 0.000) 8.177 4.753 ( -1.860 -3.221 0.000) 3.719 4.884 ( 1.896 3.283 0.000) 3.791 5.162 ( 1.372 2.376 0.000) 2.744 5.276 ( 3.705 6.418 0.000) 7.410 5.467 ( -2.077 -3.597 0.000) 4.154 6.271 ( 2.934 5.082 0.000) 5.868 6.580 ( -3.591 -6.220 0.000) 7.182 7.075 ( -11.076 -19.185 0.000) 22.153 7.976 ( -0.169 -0.292 0.000) 0.338 7.978 ( -0.292 -0.506 0.000) 0.585 8.040 ( 0.846 1.465 0.000) 1.692 8.149 ( 1.043 1.806 0.000) 2.085 9.253 ( -4.491 -7.778 0.000) 8.981 9.268 ( -4.487 -7.771 0.000) 8.973======================= Grid point 19 (11/60) =======================q-point: ( 0.12 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 1.433 ( 18.472 21.072 0.000) 28.023 1.537 ( 13.919 22.943 0.000) 26.835 1.775 ( 2.639 1.860 0.000) 3.228 1.958 ( 13.737 16.618 0.000) 21.561 2.393 ( 17.605 20.199 0.000) 26.795 2.511 ( 27.143 27.021 0.000) 38.300 3.609 ( 2.244 5.352 0.000) 5.803 4.128 ( 3.123 3.522 0.000) 4.707 4.423 ( 15.096 15.495 0.000) 21.633 4.503 ( 5.689 6.871 0.000) 8.920 4.686 ( -0.699 -3.747 0.000) 3.812 4.970 ( 2.209 6.239 0.000) 6.619 5.224 ( 2.407 2.939 0.000) 3.799 5.421 ( 5.384 5.687 0.000) 7.831 5.467 ( 2.990 3.248 0.000) 4.414 6.397 ( 4.688 5.329 0.000) 7.097 6.436 ( -5.325 -5.814 0.000) 7.884 6.698 ( -11.638 -14.335 0.000) 18.465 7.963 ( -0.994 -0.223 0.000) 1.019 7.966 ( -0.805 -0.075 0.000) 0.809 8.063 ( 0.623 0.156 0.000) 0.642 8.168 ( 0.284 -0.518 0.000) 0.591 9.052 ( -7.940 -9.167 0.000) 12.128 9.069 ( -7.882 -9.104 0.000) 12.042======================= Grid point 20 (12/60) =======================q-point: ( 0.19 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 1.936 ( 13.929 13.430 0.000) 19.349 1.981 ( 10.617 20.644 0.000) 23.214 2.018 ( 18.798 14.334 0.000) 23.640 2.351 ( 11.354 15.833 0.000) 19.483 2.876 ( 17.791 12.797 0.000) 21.915 3.229 ( 25.463 19.665 0.000) 32.173 3.710 ( 1.717 7.220 0.000) 7.421 4.230 ( 3.980 3.827 0.000) 5.521 4.608 ( -0.641 -1.378 0.000) 1.519 4.668 ( 5.566 5.871 0.000) 8.090 4.846 ( 14.417 4.908 0.000) 15.230 5.104 ( 3.834 11.521 0.000) 12.142 5.303 ( 2.700 3.412 0.000) 4.351 5.572 ( 5.507 4.374 0.000) 7.033 5.630 ( 8.410 7.421 0.000) 11.216 6.252 ( -10.121 -7.045 0.000) 12.331 6.400 ( -5.687 -9.679 0.000) 11.226 6.523 ( 3.802 3.428 0.000) 5.119 7.937 ( -1.853 0.114 0.000) 1.857 7.945 ( -1.539 0.058 0.000) 1.540 8.060 ( -0.375 -1.448 0.000) 1.496 8.147 ( -0.921 -2.448 0.000) 2.616 8.798 ( -9.644 -9.276 0.000) 13.381 8.816 ( -9.608 -9.280 0.000) 13.358======================= Grid point 21 (13/60) =======================q-point: ( 0.25 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 2.330 ( 6.320 17.967 0.000) 19.046 2.349 ( 18.425 13.190 0.000) 22.660 2.537 ( 20.389 14.299 0.000) 24.903 2.672 ( 7.533 13.643 0.000) 15.584 3.278 ( 15.016 8.473 0.000) 17.242 3.769 ( 17.204 9.431 0.000) 19.619 3.812 ( 0.720 8.202 0.000) 8.233 4.343 ( 4.005 4.206 0.000) 5.808 4.587 ( 0.332 -1.398 0.000) 1.437 4.846 ( 8.585 6.798 0.000) 10.950 5.048 ( 5.442 2.403 0.000) 5.949 5.348 ( 8.514 9.499 0.000) 12.756 5.384 ( 2.327 3.539 0.000) 4.236 5.704 ( 4.913 4.034 0.000) 6.357 5.879 ( 7.729 5.937 0.000) 9.746 5.945 ( -10.687 -7.955 0.000) 13.323 6.294 ( -0.124 -4.439 0.000) 4.440 6.581 ( 0.425 -0.073 0.000) 0.431 7.901 ( -2.430 0.343 0.000) 2.454 7.914 ( -1.863 -0.133 0.000) 1.868 8.020 ( -1.594 -2.720 0.000) 3.153 8.086 ( -2.330 -3.624 0.000) 4.308 8.538 ( -9.140 -7.921 0.000) 12.095 8.555 ( -9.167 -8.119 0.000) 12.245======================= Grid point 22 (14/60) =======================q-point: ( 0.31 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 2.573 ( 1.904 15.380 0.000) 15.498 2.834 ( 20.517 12.336 0.000) 23.940 2.895 ( 3.655 10.685 0.000) 11.293 3.003 ( 17.520 9.913 0.000) 20.130 3.575 ( 10.246 5.354 0.000) 11.560 3.900 ( -0.380 8.345 0.000) 8.354 4.019 ( 6.854 0.005 0.000) 6.854 4.454 ( 3.077 4.915 0.000) 5.799 4.596 ( 1.206 0.482 0.000) 1.299 5.132 ( 13.514 8.055 0.000) 15.732 5.138 ( 1.539 3.934 0.000) 4.225 5.443 ( 1.135 1.733 0.000) 2.072 5.514 ( 3.235 1.758 0.000) 3.682 5.597 ( -12.181 -9.347 0.000) 15.354 5.848 ( 5.441 5.360 0.000) 7.637 6.149 ( 9.967 6.270 0.000) 11.775 6.269 ( 1.202 -3.302 0.000) 3.514 6.534 ( -3.178 -3.562 0.000) 4.774 7.861 ( -2.322 0.170 0.000) 2.328 7.878 ( -1.617 -0.761 0.000) 1.787 7.952 ( -2.446 -3.259 0.000) 4.075 7.998 ( -3.359 -3.195 0.000) 4.636 8.323 ( -7.060 -5.825 0.000) 9.153 8.343 ( -6.352 -5.591 0.000) 8.462======================= Grid point 23 (15/60) =======================q-point: ( 0.38 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 2.718 ( -1.952 13.346 0.000) 13.488 3.025 ( 0.399 7.972 0.000) 7.982 3.288 ( 17.432 7.118 0.000) 18.829 3.344 ( 12.547 4.980 0.000) 13.499 3.740 ( 3.386 2.768 0.000) 4.373 3.972 ( -1.222 9.031 0.000) 9.113 4.098 ( 6.257 -3.803 0.000) 7.322 4.551 ( 1.454 6.333 0.000) 6.497 4.633 ( 0.744 2.289 0.000) 2.407 5.191 ( -0.536 4.681 0.000) 4.711 5.196 ( -10.000 -7.297 0.000) 12.380 5.446 ( 0.616 -3.074 0.000) 3.135 5.558 ( 0.090 3.551 0.000) 3.552 5.568 ( 13.626 5.449 0.000) 14.675 5.936 ( -1.237 0.630 0.000) 1.388 6.233 ( -0.420 -4.500 0.000) 4.520 6.367 ( 7.654 3.662 0.000) 8.485 6.441 ( -1.337 -3.581 0.000) 3.822 7.821 ( -1.441 -1.935 0.000) 2.413 7.839 ( -1.439 -1.430 0.000) 2.029 7.880 ( -2.078 -1.814 0.000) 2.759 7.917 ( -3.149 -0.673 0.000) 3.220 8.175 ( -4.085 -3.618 0.000) 5.457 8.218 ( -3.035 -3.033 0.000) 4.291======================= Grid point 24 (16/60) =======================q-point: ( 0.44 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 2.783 ( -5.065 11.847 0.000) 12.884 3.080 ( -2.027 6.019 0.000) 6.351 3.493 ( 5.510 -1.752 0.000) 5.782 3.596 ( 8.911 -0.412 0.000) 8.921 3.775 ( -0.652 1.585 0.000) 1.714 4.046 ( -2.941 11.384 0.000) 11.758 4.172 ( 7.074 -6.755 0.000) 9.781 4.636 ( -1.158 8.878 0.000) 8.953 4.641 ( -1.534 0.902 0.000) 1.780 4.957 ( -5.925 -6.323 0.000) 8.665 5.216 ( -2.008 4.732 0.000) 5.141 5.448 ( 2.806 -2.487 0.000) 3.749 5.607 ( 0.100 5.719 0.000) 5.720 5.826 ( -6.161 -3.617 0.000) 7.145 5.854 ( 10.717 2.953 0.000) 11.116 6.145 ( -2.634 -6.143 0.000) 6.683 6.428 ( 1.843 -2.090 0.000) 2.786 6.491 ( 3.475 0.431 0.000) 3.502 7.773 ( 0.057 -3.377 0.000) 3.378 7.812 ( -0.547 -0.465 0.000) 0.718 7.846 ( -0.689 -0.376 0.000) 0.785 7.878 ( -1.881 1.600 0.000) 2.469 8.103 ( -1.029 -1.638 0.000) 1.934 8.165 ( -0.569 -1.383 0.000) 1.495======================= Grid point 35 (17/60) =======================q-point: ( 0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 1.897 ( 13.561 23.488 0.000) 27.122 1.904 ( 6.391 11.069 0.000) 12.781 2.016 ( 13.036 22.579 0.000) 26.072 2.336 ( 11.172 19.351 0.000) 22.345 2.771 ( 10.082 17.462 0.000) 20.164 3.088 ( 15.852 27.456 0.000) 31.704 3.742 ( 4.166 7.216 0.000) 8.332 4.214 ( 2.755 4.772 0.000) 5.510 4.611 ( -1.711 -2.964 0.000) 3.422 4.649 ( 4.119 7.134 0.000) 8.238 4.727 ( 7.599 13.162 0.000) 15.198 5.135 ( 5.553 9.618 0.000) 11.106 5.297 ( 2.390 4.140 0.000) 4.780 5.542 ( 3.447 5.970 0.000) 6.894 5.593 ( 5.089 8.814 0.000) 10.178 6.317 ( -3.216 -5.570 0.000) 6.432 6.390 ( -8.871 -15.365 0.000) 17.742 6.505 ( 2.753 4.768 0.000) 5.505 7.958 ( -0.231 -0.399 0.000) 0.461 7.964 ( -0.160 -0.277 0.000) 0.320 8.053 ( -0.720 -1.248 0.000) 1.441 8.138 ( -1.368 -2.370 0.000) 2.737 8.836 ( -6.675 -11.562 0.000) 13.350 8.854 ( -6.668 -11.549 0.000) 13.335======================= Grid point 36 (18/60) =======================q-point: ( 0.19 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 2.214 ( 12.790 15.163 0.000) 19.837 2.379 ( 15.767 18.819 0.000) 24.551 2.433 ( 7.754 22.186 0.000) 23.502 2.710 ( 8.085 18.548 0.000) 20.233 3.116 ( 12.644 10.555 0.000) 16.470 3.589 ( 15.039 14.603 0.000) 20.962 3.888 ( 2.285 9.371 0.000) 9.645 4.322 ( 3.677 5.170 0.000) 6.344 4.569 ( -0.155 -1.362 0.000) 1.371 4.798 ( 5.130 6.923 0.000) 8.616 4.960 ( 7.500 6.205 0.000) 9.734 5.337 ( 4.967 9.399 0.000) 10.631 5.387 ( 2.357 4.784 0.000) 5.333 5.667 ( 4.398 5.320 0.000) 6.903 5.808 ( 7.805 9.565 0.000) 12.345 6.055 ( -11.763 -12.413 0.000) 17.102 6.237 ( -0.145 -5.604 0.000) 5.606 6.572 ( 0.921 0.910 0.000) 1.295 7.942 ( -1.588 0.127 0.000) 1.593 7.951 ( -1.389 0.362 0.000) 1.436 8.012 ( -1.285 -3.081 0.000) 3.338 8.075 ( -1.556 -4.460 0.000) 4.724 8.595 ( -7.513 -10.118 0.000) 12.603 8.611 ( -7.637 -10.406 0.000) 12.908======================= Grid point 37 (19/60) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 2.638 ( 16.710 14.926 0.000) 22.406 2.741 ( 2.109 20.951 0.000) 21.057 2.823 ( 15.273 13.199 0.000) 20.187 2.983 ( 2.525 16.292 0.000) 16.487 3.430 ( 12.501 6.414 0.000) 14.050 3.884 ( 8.537 1.830 0.000) 8.731 4.005 ( -0.015 9.558 0.000) 9.558 4.446 ( 3.896 5.716 0.000) 6.918 4.584 ( 1.460 2.155 0.000) 2.603 5.005 ( 9.750 8.442 0.000) 12.897 5.126 ( 4.993 4.929 0.000) 7.016 5.445 ( 0.648 0.637 0.000) 0.909 5.487 ( 3.095 5.472 0.000) 6.286 5.710 ( -12.210 -11.815 0.000) 16.991 5.818 ( 5.201 6.986 0.000) 8.710 6.053 ( 8.606 7.761 0.000) 11.588 6.199 ( 1.429 -4.651 0.000) 4.866 6.545 ( -2.367 -3.721 0.000) 4.410 7.899 ( -2.524 -1.497 0.000) 2.935 7.917 ( -3.058 -0.032 0.000) 3.058 7.950 ( -1.325 -3.530 0.000) 3.770 8.005 ( -1.361 -3.465 0.000) 3.723 8.377 ( -6.679 -7.663 0.000) 10.165 8.388 ( -6.298 -7.901 0.000) 10.105======================= Grid point 38 (20/60) =======================q-point: ( 0.31 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 2.942 ( -2.578 19.531 0.000) 19.701 3.077 ( 16.317 11.361 0.000) 19.883 3.141 ( -1.307 12.868 0.000) 12.935 3.173 ( 12.527 6.419 0.000) 14.076 3.675 ( 8.369 4.589 0.000) 9.544 3.962 ( 3.718 -4.839 0.000) 6.102 4.092 ( -0.665 9.537 0.000) 9.560 4.573 ( 3.420 6.134 0.000) 7.023 4.658 ( 1.272 6.330 0.000) 6.457 5.240 ( 1.774 5.699 0.000) 5.969 5.251 ( 2.396 1.184 0.000) 2.673 5.411 ( -1.008 -4.740 0.000) 4.846 5.433 ( -0.398 -4.079 0.000) 4.099 5.585 ( 1.709 5.284 0.000) 5.553 5.955 ( 1.899 4.488 0.000) 4.873 6.169 ( 1.206 -5.669 0.000) 5.796 6.269 ( 7.751 4.479 0.000) 8.952 6.430 ( -3.324 -6.598 0.000) 7.388 7.821 ( -2.541 -4.350 0.000) 5.038 7.848 ( -1.816 -3.455 0.000) 3.903 7.908 ( -1.994 0.356 0.000) 2.025 7.957 ( -1.880 -0.532 0.000) 1.954 8.207 ( -4.659 -5.366 0.000) 7.106 8.237 ( -3.547 -4.700 0.000) 5.888======================= Grid point 39 (21/60) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 3.057 ( -6.446 18.800 0.000) 19.875 3.211 ( -3.513 9.587 0.000) 10.211 3.352 ( 7.858 -0.568 0.000) 7.878 3.444 ( 10.755 5.247 0.000) 11.967 3.806 ( 1.269 4.001 0.000) 4.197 3.976 ( 5.813 -7.393 0.000) 9.404 4.198 ( 0.162 12.168 0.000) 12.169 4.694 ( 3.397 5.990 0.000) 6.886 4.709 ( -3.291 4.520 0.000) 5.591 5.044 ( -10.711 -5.900 0.000) 12.228 5.307 ( -1.012 5.910 0.000) 5.996 5.371 ( 2.631 -2.983 0.000) 3.978 5.658 ( 0.466 5.685 0.000) 5.705 5.660 ( 13.760 2.974 0.000) 14.077 5.919 ( -7.115 -2.158 0.000) 7.435 6.102 ( -0.927 -8.172 0.000) 8.225 6.356 ( 2.064 -4.670 0.000) 5.106 6.417 ( 5.356 1.034 0.000) 5.455 7.741 ( -0.991 -4.442 0.000) 4.551 7.792 ( -0.210 -3.602 0.000) 3.608 7.882 ( -1.957 1.585 0.000) 2.519 7.927 ( -1.843 1.154 0.000) 2.175 8.105 ( -1.941 -3.145 0.000) 3.696 8.159 ( -1.144 -2.631 0.000) 2.869======================= Grid point 40 (22/60) =======================q-point: ( 0.44 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 3.098 ( -10.322 17.878 0.000) 20.643 3.226 ( -4.352 7.538 0.000) 8.704 3.413 ( 3.127 -5.417 0.000) 6.255 3.572 ( 0.616 -1.068 0.000) 1.233 3.829 ( -2.145 3.715 0.000) 4.289 3.999 ( 5.429 -9.404 0.000) 10.859 4.291 ( -6.357 11.010 0.000) 12.714 4.670 ( -1.388 2.403 0.000) 2.775 4.825 ( 3.068 -5.313 0.000) 6.135 4.842 ( -5.454 9.447 0.000) 10.908 5.328 ( -3.092 5.356 0.000) 6.185 5.409 ( 0.898 -1.555 0.000) 1.795 5.733 ( -3.095 5.361 0.000) 6.190 5.766 ( 0.347 -0.600 0.000) 0.693 5.848 ( 2.490 -4.313 0.000) 4.981 6.005 ( 3.643 -6.310 0.000) 7.286 6.361 ( 2.588 -4.483 0.000) 5.177 6.471 ( 1.289 -2.232 0.000) 2.578 7.707 ( 1.675 -2.901 0.000) 3.350 7.771 ( 1.602 -2.774 0.000) 3.203 7.873 ( -1.280 2.216 0.000) 2.559 7.916 ( -1.140 1.974 0.000) 2.279 8.072 ( 0.795 -1.377 0.000) 1.590 8.136 ( 0.788 -1.364 0.000) 1.575======================= Grid point 53 (23/60) =======================q-point: ( 0.19 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 2.564 ( 10.772 18.657 0.000) 21.544 2.753 ( 9.863 17.083 0.000) 19.726 2.845 ( 9.990 17.304 0.000) 19.981 3.081 ( 9.499 16.452 0.000) 18.997 3.318 ( 5.693 9.860 0.000) 11.385 3.804 ( 3.643 6.310 0.000) 7.286 4.060 ( 3.941 6.827 0.000) 7.883 4.439 ( 3.531 6.117 0.000) 7.063 4.584 ( 1.965 3.403 0.000) 3.930 4.963 ( 5.451 9.441 0.000) 10.902 5.097 ( 4.063 7.037 0.000) 8.126 5.440 ( 0.388 0.673 0.000) 0.777 5.496 ( 3.163 5.478 0.000) 6.326 5.764 ( -8.539 -14.791 0.000) 17.079 5.807 ( 4.650 8.054 0.000) 9.300 6.014 ( 5.583 9.670 0.000) 11.165 6.155 ( -1.689 -2.925 0.000) 3.377 6.546 ( -2.090 -3.620 0.000) 4.180 7.923 ( -1.931 -3.344 0.000) 3.862 7.932 ( -1.928 -3.340 0.000) 3.856 7.960 ( -0.535 -0.927 0.000) 1.071 7.986 ( -1.468 -2.542 0.000) 2.935 8.398 ( -5.065 -8.773 0.000) 10.130 8.403 ( -5.532 -9.582 0.000) 11.064======================= Grid point 54 (24/60) =======================q-point: ( 0.25 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 2.958 ( 12.766 16.129 0.000) 20.570 3.057 ( 8.874 9.165 0.000) 12.757 3.132 ( 3.256 15.857 0.000) 16.188 3.329 ( -0.957 17.109 0.000) 17.136 3.550 ( 10.734 5.592 0.000) 12.103 3.866 ( 2.295 -2.723 0.000) 3.561 4.169 ( 1.525 6.551 0.000) 6.726 4.564 ( 3.665 5.314 0.000) 6.456 4.707 ( 3.379 9.689 0.000) 10.262 5.181 ( 7.987 8.521 0.000) 11.679 5.238 ( 4.140 5.388 0.000) 6.795 5.388 ( -2.390 -5.235 0.000) 5.755 5.465 ( -8.892 -11.461 0.000) 14.506 5.608 ( 2.605 6.163 0.000) 6.691 5.963 ( 3.526 6.494 0.000) 7.389 6.100 ( -0.344 -4.983 0.000) 4.995 6.200 ( 5.768 6.199 0.000) 8.468 6.424 ( -4.488 -8.013 0.000) 9.184 7.824 ( -3.380 -5.430 0.000) 6.396 7.839 ( -2.288 -4.846 0.000) 5.358 7.946 ( -1.216 0.799 0.000) 1.455 7.970 ( -0.181 -0.434 0.000) 0.470 8.227 ( -4.542 -6.746 0.000) 8.133 8.246 ( -3.579 -5.783 0.000) 6.801======================= Grid point 55 (25/60) =======================q-point: ( 0.31 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 3.232 ( 5.872 1.638 0.000) 6.096 3.294 ( -0.972 12.508 0.000) 12.546 3.330 ( 11.205 11.151 0.000) 15.808 3.437 ( -5.769 16.764 0.000) 17.729 3.747 ( 6.884 0.113 0.000) 6.885 3.877 ( 1.893 -0.120 0.000) 1.897 4.281 ( 2.567 9.153 0.000) 9.506 4.664 ( 3.249 1.340 0.000) 3.514 4.843 ( -2.434 10.384 0.000) 10.665 5.183 ( -9.135 -2.990 0.000) 9.612 5.273 ( 1.951 -6.417 0.000) 6.707 5.371 ( 1.323 5.530 0.000) 5.686 5.459 ( 11.500 3.113 0.000) 11.914 5.707 ( 1.164 6.168 0.000) 6.277 6.017 ( -4.070 1.239 0.000) 4.255 6.026 ( -0.650 -8.152 0.000) 8.178 6.272 ( -0.502 -8.267 0.000) 8.282 6.338 ( 4.840 2.156 0.000) 5.298 7.720 ( -2.072 -4.926 0.000) 5.344 7.760 ( -1.065 -4.546 0.000) 4.669 7.931 ( -1.590 1.363 0.000) 2.094 7.961 ( -0.867 0.524 0.000) 1.013 8.107 ( -2.585 -4.293 0.000) 5.011 8.153 ( -1.696 -3.484 0.000) 3.875======================= Grid point 56 (26/60) =======================q-point: ( 0.38 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 3.299 ( 3.711 -3.766 0.000) 5.287 3.363 ( -2.679 7.719 0.000) 8.170 3.479 ( -9.586 18.417 0.000) 20.762 3.560 ( 3.647 5.904 0.000) 6.940 3.810 ( 5.491 -7.031 0.000) 8.921 3.921 ( -1.756 5.991 0.000) 6.243 4.444 ( 2.534 11.194 0.000) 11.477 4.699 ( 3.501 -5.437 0.000) 6.466 4.774 ( -8.719 0.961 0.000) 8.772 5.051 ( -7.312 6.632 0.000) 9.871 5.350 ( 6.392 2.479 0.000) 6.855 5.424 ( -1.808 4.009 0.000) 4.397 5.686 ( 11.177 -0.313 0.000) 11.182 5.762 ( -0.785 2.856 0.000) 2.962 5.876 ( -7.361 -0.289 0.000) 7.366 5.907 ( -1.541 -10.595 0.000) 10.706 6.251 ( 3.688 -5.531 0.000) 6.647 6.412 ( 2.874 -1.333 0.000) 3.168 7.659 ( 0.134 -3.347 0.000) 3.349 7.714 ( 0.826 -3.756 0.000) 3.846 7.920 ( -1.457 1.906 0.000) 2.399 7.953 ( -0.963 1.204 0.000) 1.542 8.048 ( -0.274 -2.407 0.000) 2.422 8.111 ( 0.067 -2.087 0.000) 2.089======================= Grid point 70 (27/60) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 3.187 ( 2.121 3.673 0.000) 4.241 3.286 ( 8.858 15.343 0.000) 17.716 3.374 ( 4.719 8.174 0.000) 9.438 3.600 ( 2.802 4.853 0.000) 5.604 3.687 ( 5.331 9.234 0.000) 10.662 3.839 ( 1.602 2.775 0.000) 3.204 4.304 ( 4.133 7.159 0.000) 8.267 4.636 ( 0.565 0.978 0.000) 1.129 4.944 ( 7.058 12.224 0.000) 14.115 5.201 ( -5.086 -8.810 0.000) 10.173 5.271 ( -3.506 -6.073 0.000) 7.013 5.350 ( 4.374 7.576 0.000) 8.748 5.387 ( 3.080 5.335 0.000) 6.161 5.730 ( 3.176 5.501 0.000) 6.352 5.985 ( -3.649 -6.321 0.000) 7.298 6.067 ( 1.891 3.275 0.000) 3.782 6.227 ( -6.127 -10.613 0.000) 12.255 6.304 ( 2.240 3.880 0.000) 4.481 7.713 ( -2.817 -4.880 0.000) 5.635 7.744 ( -2.449 -4.241 0.000) 4.897 7.956 ( 0.107 0.185 0.000) 0.213 7.968 ( 0.069 0.120 0.000) 0.139 8.108 ( -2.759 -4.779 0.000) 5.518 8.150 ( -2.120 -3.672 0.000) 4.240======================= Grid point 71 (28/60) =======================q-point: ( 0.31 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 3.224 ( 1.435 -1.498 0.000) 2.075 3.473 ( -1.689 6.045 0.000) 6.277 3.559 ( 5.964 10.400 0.000) 11.989 3.628 ( 3.318 -3.581 0.000) 4.882 3.816 ( -3.255 13.319 0.000) 13.712 3.977 ( 3.798 6.815 0.000) 7.802 4.468 ( 5.001 8.889 0.000) 10.199 4.604 ( -0.066 -6.029 0.000) 6.029 4.953 ( -10.690 -3.545 0.000) 11.263 5.217 ( -3.240 5.635 0.000) 6.500 5.235 ( 10.324 6.596 0.000) 12.251 5.481 ( 0.744 4.618 0.000) 4.678 5.506 ( 8.029 1.406 0.000) 8.151 5.808 ( -0.603 2.083 0.000) 2.169 5.840 ( -3.280 -9.842 0.000) 10.374 5.990 ( -7.300 -3.211 0.000) 7.975 6.131 ( 3.353 -4.401 0.000) 5.533 6.360 ( 1.817 0.130 0.000) 1.821 7.635 ( -1.199 -3.057 0.000) 3.283 7.673 ( -0.784 -3.665 0.000) 3.748 7.956 ( -0.702 0.980 0.000) 1.205 7.971 ( -0.137 0.403 0.000) 0.426 8.034 ( -1.212 -2.808 0.000) 3.058 8.094 ( -0.774 -2.224 0.000) 2.355======================= Grid point 72 (29/60) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 3.226 ( 1.660 -2.874 0.000) 3.319 3.479 ( -2.444 4.233 0.000) 4.887 3.649 ( 2.815 -4.876 0.000) 5.630 3.672 ( -2.628 4.552 0.000) 5.256 3.857 ( -7.915 13.710 0.000) 15.831 4.046 ( -2.931 5.076 0.000) 5.862 4.564 ( 3.646 -6.315 0.000) 7.292 4.617 ( -2.418 4.188 0.000) 4.836 4.773 ( -0.588 1.019 0.000) 1.177 5.225 ( -5.194 8.996 0.000) 10.388 5.449 ( -2.040 3.533 0.000) 4.079 5.461 ( -1.298 2.248 0.000) 2.595 5.652 ( 2.369 -4.103 0.000) 4.737 5.691 ( 4.822 -8.352 0.000) 9.644 5.752 ( 1.103 -1.910 0.000) 2.206 5.936 ( -2.391 4.141 0.000) 4.781 6.138 ( 2.936 -5.085 0.000) 5.871 6.376 ( 1.017 -1.761 0.000) 2.034 7.609 ( 0.806 -1.396 0.000) 1.611 7.647 ( 1.508 -2.612 0.000) 3.016 7.954 ( -0.763 1.322 0.000) 1.527 7.972 ( -0.335 0.579 0.000) 0.669 8.009 ( 0.779 -1.349 0.000) 1.558 8.076 ( 0.710 -1.230 0.000) 1.420======================= Grid point 88 (30/60) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 3.195 ( -0.519 -0.899 0.000) 1.038 3.555 ( -0.545 -0.943 0.000) 1.089 3.558 ( 0.567 0.982 0.000) 1.134 3.723 ( 2.702 4.680 0.000) 5.405 4.033 ( 3.655 6.330 0.000) 7.310 4.091 ( 1.756 3.041 0.000) 3.512 4.487 ( -2.205 -3.819 0.000) 4.410 4.636 ( 4.215 7.301 0.000) 8.430 4.808 ( -4.459 -7.724 0.000) 8.919 5.362 ( 4.100 7.101 0.000) 8.200 5.437 ( 5.934 10.279 0.000) 11.869 5.521 ( 0.099 0.172 0.000) 0.198 5.544 ( 0.482 0.835 0.000) 0.964 5.642 ( -4.767 -8.257 0.000) 9.534 5.720 ( -4.475 -7.751 0.000) 8.950 5.994 ( 1.476 2.556 0.000) 2.952 6.070 ( -1.350 -2.338 0.000) 2.699 6.355 ( -0.165 -0.286 0.000) 0.331 7.598 ( -0.346 -0.599 0.000) 0.692 7.616 ( -1.019 -1.765 0.000) 2.038 7.970 ( 0.231 0.401 0.000) 0.463 7.976 ( 0.043 0.074 0.000) 0.086 7.994 ( -0.570 -0.988 0.000) 1.141 8.063 ( -0.454 -0.787 0.000) 0.908======================= Grid point 271 (31/60) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 0.557 ( 0.000 -0.000 23.447) 23.447 0.557 ( 0.000 0.000 23.447) 23.447 0.962 ( 0.000 0.000 40.929) 40.929 1.004 ( 0.000 0.000 -15.417) 15.417 1.004 ( 0.000 0.000 -15.417) 15.417 1.756 ( -0.000 0.000 -28.081) 28.081 3.590 ( 0.000 0.000 10.023) 10.023 3.590 ( 0.000 -0.000 10.023) 10.023 3.843 ( 0.000 0.000 -10.880) 10.880 3.843 ( 0.000 0.000 -10.880) 10.880 4.915 ( 0.000 0.000 6.691) 6.691 4.915 ( 0.000 0.000 6.691) 6.691 5.054 ( 0.000 0.000 -4.874) 4.874 5.054 ( -0.000 0.000 -4.874) 4.874 5.883 ( 0.000 0.000 19.524) 19.524 6.384 ( -0.000 0.000 -22.800) 22.800 7.453 ( -0.000 -0.000 12.910) 12.910 7.684 ( -0.000 0.000 -7.225) 7.225 7.985 ( 0.000 0.000 0.148) 0.148 7.985 ( 0.000 0.000 0.148) 0.148 7.988 ( 0.000 0.000 -0.149) 0.149 7.988 ( 0.000 0.000 -0.149) 0.149 9.443 ( -0.000 0.000 0.595) 0.595 9.458 ( 0.000 -0.000 -0.600) 0.600======================= Grid point 272 (32/60) =======================q-point: ( 0.06 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 0.815 ( 18.002 10.393 16.356) 26.450 0.832 ( 13.484 7.785 21.155) 26.267 1.174 ( 13.072 7.547 -13.556) 20.287 1.273 ( 19.509 11.263 -4.405) 22.953 1.294 ( 24.736 14.282 9.886) 30.226 1.774 ( 4.842 2.796 -17.416) 18.291 3.610 ( 1.646 0.950 10.126) 10.303 3.770 ( 13.172 7.605 8.798) 17.571 3.865 ( 1.800 1.039 -10.936) 11.132 4.034 ( 9.856 5.691 -13.300) 17.505 4.913 ( -0.323 -0.187 8.099) 8.107 4.933 ( 1.494 0.863 6.683) 6.902 5.072 ( 1.479 0.854 -4.863) 5.154 5.087 ( 2.307 1.332 -6.631) 7.146 5.772 ( -6.448 -3.723 16.002) 17.649 6.122 ( -9.998 -5.772 -12.040) 16.681 6.991 ( -14.506 -8.375 20.920) 26.800 7.330 ( -20.132 -11.623 -9.026) 24.937 7.981 ( -0.293 -0.169 0.116) 0.357 7.984 ( -0.360 -0.208 -0.116) 0.432 8.031 ( 2.083 1.203 1.553) 2.863 8.075 ( 3.445 1.989 -1.976) 4.441 9.374 ( -5.403 -3.120 0.592) 6.267 9.379 ( -5.099 -2.944 0.025) 5.888======================= Grid point 273 (33/60) =======================q-point: ( 0.12 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 1.187 ( 17.630 10.179 11.050) 23.163 1.284 ( 20.373 11.763 10.894) 25.925 1.519 ( 6.559 3.787 -16.919) 18.536 1.551 ( 17.567 10.143 -11.008) 23.079 2.044 ( 32.590 18.816 8.164) 38.507 2.157 ( 24.480 14.133 0.089) 28.267 3.666 ( 3.018 1.742 10.407) 10.975 3.926 ( 3.287 1.898 -11.098) 11.730 4.130 ( 16.221 9.365 1.900) 18.827 4.252 ( 9.175 5.297 -8.128) 13.353 4.903 ( -0.255 -0.147 10.731) 10.735 4.983 ( 2.599 1.501 6.697) 7.339 5.122 ( 2.625 1.516 -4.855) 5.724 5.141 ( 2.282 1.318 -9.993) 10.335 5.709 ( 2.068 1.194 15.749) 15.930 6.064 ( 2.920 1.686 -15.121) 15.492 6.732 ( -9.188 -5.305 10.231) 14.738 6.905 ( -15.566 -8.987 -4.993) 18.654 7.970 ( -0.708 -0.408 0.030) 0.818 7.971 ( -0.779 -0.450 -0.029) 0.900 8.077 ( 1.598 0.923 2.170) 2.848 8.133 ( 1.588 0.917 -2.359) 2.987 9.205 ( -8.800 -5.081 0.374) 10.168 9.213 ( -8.771 -5.064 -0.258) 10.131======================= Grid point 274 (34/60) =======================q-point: ( 0.19 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 1.656 ( 21.151 12.212 2.319) 24.533 1.746 ( 18.288 10.558 8.469) 22.752 1.752 ( 14.188 8.192 -5.713) 17.351 1.965 ( 16.878 9.745 -9.500) 21.681 2.700 ( 23.092 13.332 6.685) 27.490 2.811 ( 28.289 16.333 -2.231) 32.742 3.749 ( 3.888 2.245 10.801) 11.697 4.016 ( 4.220 2.437 -11.346) 12.348 4.451 ( 10.368 5.986 -0.153) 11.973 4.555 ( 17.176 9.916 -7.293) 21.131 4.908 ( 0.510 0.295 13.256) 13.269 5.052 ( 3.105 1.793 6.804) 7.691 5.192 ( 3.223 1.861 -4.899) 6.152 5.209 ( 3.468 2.002 -13.038) 13.639 5.837 ( 7.552 4.360 15.792) 18.040 6.166 ( 4.003 2.311 -12.999) 13.797 6.541 ( -7.022 -4.054 3.539) 8.847 6.586 ( -10.926 -6.308 -0.562) 12.629 7.946 ( -1.292 -0.746 0.137) 1.499 7.949 ( -1.118 -0.645 -0.134) 1.298 8.099 ( 0.091 0.053 2.107) 2.109 8.149 ( -0.254 -0.147 -2.032) 2.053 8.966 ( -11.136 -6.429 0.359) 12.864 8.975 ( -11.093 -6.405 -0.341) 12.814======================= Grid point 275 (35/60) =======================q-point: ( 0.25 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 2.132 ( 19.917 11.499 2.561) 23.141 2.136 ( 14.501 8.372 7.283) 18.259 2.206 ( 22.199 12.816 -3.480) 25.868 2.331 ( 13.795 7.965 -8.768) 18.183 3.181 ( 17.620 10.173 8.081) 21.892 3.393 ( 20.303 11.722 -9.387) 25.253 3.845 ( 4.116 2.376 11.235) 12.199 4.120 ( 4.457 2.573 -11.650) 12.736 4.715 ( 12.177 7.031 9.385) 16.905 4.914 ( -0.031 -0.018 13.376) 13.376 4.972 ( 17.337 10.009 -10.660) 22.680 5.125 ( 3.030 1.750 7.034) 7.856 5.269 ( 3.230 1.865 -5.013) 6.248 5.285 ( 2.438 1.408 -17.765) 17.987 6.018 ( 6.673 3.853 11.902) 14.179 6.173 ( -3.980 -2.298 0.124) 4.597 6.359 ( -5.433 -3.136 1.886) 6.550 6.485 ( 0.168 0.097 -6.171) 6.174 7.911 ( -1.614 -0.932 0.322) 1.891 7.918 ( -1.414 -0.816 -0.315) 1.663 8.079 ( -1.772 -1.023 1.726) 2.677 8.120 ( -2.261 -1.306 -1.608) 3.067 8.695 ( -11.395 -6.579 0.381) 13.163 8.704 ( -11.397 -6.580 -0.369) 13.166======================= Grid point 276 (36/60) =======================q-point: ( 0.31 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 2.427 ( 10.087 5.824 6.667) 13.420 2.610 ( 9.729 5.617 -8.453) 14.059 2.624 ( 21.189 12.233 3.856) 24.769 2.723 ( 20.835 12.029 -4.199) 24.422 3.536 ( 12.393 7.155 7.717) 16.258 3.765 ( 11.544 6.665 -11.861) 17.843 3.939 ( 3.679 2.124 11.629) 12.381 4.221 ( 3.973 2.294 -11.970) 12.819 4.846 ( -2.266 -1.308 16.995) 17.196 5.075 ( 13.961 8.060 8.350) 18.155 5.192 ( 2.529 1.460 7.342) 7.902 5.235 ( -0.178 -0.103 -13.044) 13.046 5.341 ( 2.754 1.590 -5.166) 6.067 5.416 ( 13.288 7.672 -17.527) 23.294 5.998 ( -6.184 -3.571 10.583) 12.767 6.167 ( 1.943 1.122 -0.685) 2.346 6.314 ( 1.546 0.892 6.546) 6.785 6.503 ( 0.305 0.176 -6.688) 6.698 7.872 ( -1.566 -0.904 0.515) 1.880 7.885 ( -1.375 -0.794 -0.503) 1.666 8.017 ( -3.277 -1.892 1.118) 3.945 8.045 ( -3.879 -2.239 -1.154) 4.625 8.445 ( -9.396 -5.425 0.392) 10.856 8.454 ( -9.343 -5.394 -0.344) 10.794======================= Grid point 277 (37/60) =======================q-point: ( 0.38 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 2.615 ( 5.928 3.422 6.335) 9.326 2.792 ( 5.727 3.306 -8.307) 10.618 3.107 ( 19.056 11.002 2.034) 22.098 3.167 ( 16.193 9.349 -2.883) 18.919 3.768 ( 7.078 4.087 7.472) 11.073 3.971 ( 6.433 3.714 -9.626) 12.159 4.015 ( 2.700 1.559 11.912) 12.313 4.304 ( 2.902 1.676 -12.256) 12.706 4.780 ( -2.196 -1.268 12.852) 13.100 5.117 ( -5.641 -3.257 -16.374) 17.622 5.243 ( 1.779 1.027 7.645) 7.916 5.397 ( 1.964 1.134 -5.311) 5.775 5.413 ( 10.432 6.023 10.303) 15.851 5.697 ( 7.167 4.138 -13.397) 15.747 5.882 ( -1.683 -0.972 15.026) 15.152 6.169 ( -0.132 -0.076 -10.196) 10.197 6.386 ( 2.912 1.681 6.998) 7.764 6.491 ( -0.936 -0.540 -2.085) 2.348 7.839 ( -1.149 -0.663 0.682) 1.492 7.856 ( -1.003 -0.579 -0.664) 1.335 7.932 ( -3.774 -2.179 0.485) 4.384 7.946 ( -4.155 -2.399 -0.712) 4.850 8.260 ( -6.173 -3.564 0.689) 7.162 8.275 ( -5.706 -3.294 -0.574) 6.614======================= Grid point 278 (38/60) =======================q-point: ( 0.44 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 2.714 ( 2.598 1.500 6.157) 6.848 2.887 ( 2.492 1.439 -8.211) 8.701 3.469 ( 9.287 5.362 0.372) 10.730 3.495 ( 12.750 7.361 -1.720) 14.822 3.863 ( 1.139 0.658 8.346) 8.450 4.064 ( 1.407 0.812 12.059) 12.167 4.079 ( 2.445 1.412 -9.961) 10.353 4.356 ( 1.505 0.869 -12.453) 12.573 4.774 ( 1.896 1.095 10.434) 10.661 5.010 ( -2.864 -1.654 -8.413) 9.040 5.275 ( 0.910 0.525 7.862) 7.932 5.433 ( 1.012 0.584 -5.410) 5.535 5.494 ( -1.758 -1.015 4.562) 4.994 5.690 ( -5.334 -3.080 -9.915) 11.673 5.994 ( 8.628 4.982 11.475) 15.197 6.223 ( 3.561 2.056 -6.688) 7.851 6.405 ( -0.883 -0.510 3.039) 3.205 6.478 ( -0.438 -0.253 -1.507) 1.590 7.819 ( -0.571 -0.330 0.793) 1.032 7.838 ( -0.493 -0.285 -0.771) 0.958 7.849 ( -2.866 -1.655 0.634) 3.370 7.866 ( -2.422 -1.398 -0.790) 2.906 8.153 ( -2.878 -1.662 1.173) 3.524 8.180 ( -2.463 -1.422 -1.026) 3.024======================= Grid point 279 (39/60) =======================q-point: (-0.50 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 2.744 ( 0.000 0.000 6.097) 6.097 2.916 ( 0.000 0.000 -8.171) 8.171 3.586 ( -0.000 -0.000 2.736) 2.736 3.661 ( 0.000 0.000 -3.453) 3.453 3.863 ( 0.000 0.000 7.899) 7.899 4.081 ( 0.000 0.000 12.100) 12.100 4.095 ( 0.000 0.000 -12.133) 12.133 4.374 ( 0.000 0.000 -12.523) 12.523 4.829 ( 0.000 0.000 11.197) 11.197 4.966 ( -0.000 -0.000 -0.189) 0.189 5.286 ( 0.000 0.000 7.940) 7.940 5.445 ( 0.000 0.000 -5.445) 5.445 5.485 ( 0.000 0.000 -2.790) 2.790 5.570 ( -0.000 -0.000 -9.862) 9.862 6.163 ( 0.000 0.000 10.087) 10.087 6.221 ( 0.000 0.000 4.286) 4.286 6.418 ( 0.000 0.000 -2.623) 2.623 6.452 ( -0.000 -0.000 -5.259) 5.259 7.812 ( 0.000 0.000 0.832) 0.832 7.813 ( -0.000 -0.000 0.977) 0.977 7.833 ( 0.000 0.000 -0.807) 0.807 7.837 ( 0.000 0.000 -0.990) 0.990 8.120 ( 0.000 0.000 1.387) 1.387 8.152 ( 0.000 0.000 -1.239) 1.239======================= Grid point 289 (40/60) =======================q-point: ( 0.06 0.06 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 1.072 ( 9.064 15.699 13.767) 22.763 1.177 ( 12.565 21.764 11.136) 27.487 1.451 ( 10.488 18.165 -9.908) 23.198 1.472 ( 3.947 6.836 -19.054) 20.625 1.832 ( 18.933 32.793 9.599) 39.064 1.999 ( 11.770 20.386 -2.019) 23.626 3.655 ( 1.890 3.273 10.198) 10.876 3.905 ( 1.805 3.126 -10.245) 10.862 4.027 ( 9.019 15.622 3.535) 18.382 4.190 ( 4.934 8.545 -9.648) 13.801 4.903 ( -0.314 -0.545 10.224) 10.244 4.971 ( 1.559 2.701 6.372) 7.095 5.106 ( 1.389 2.407 -4.781) 5.530 5.127 ( 1.278 2.214 -9.152) 9.503 5.704 ( -0.333 -0.577 15.470) 15.484 6.052 ( 0.450 0.780 -14.494) 14.522 6.792 ( -5.662 -9.806 12.318) 16.732 7.007 ( -9.758 -16.901 -6.309) 20.511 7.977 ( -0.196 -0.339 0.051) 0.395 7.978 ( -0.256 -0.444 -0.038) 0.514 8.064 ( 0.966 1.672 2.073) 2.833 8.119 ( 1.059 1.834 -2.373) 3.180 9.258 ( -4.576 -7.925 0.406) 9.160 9.266 ( -4.556 -7.892 -0.218) 9.115======================= Grid point 290 (41/60) =======================q-point: ( 0.12 0.06 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 1.466 ( 15.723 16.938 3.885) 23.435 1.601 ( 11.275 12.342 -2.763) 16.943 1.675 ( 10.580 17.330 1.975) 20.400 1.859 ( 12.847 18.680 -8.268) 24.132 2.484 ( 18.471 20.363 5.103) 27.962 2.533 ( 23.854 23.059 0.768) 33.186 3.737 ( 2.404 4.936 10.045) 11.448 3.983 ( 3.033 3.601 -10.611) 11.608 4.363 ( 8.512 10.760 -2.784) 13.999 4.394 ( 11.910 10.513 -4.761) 16.584 4.901 ( 0.400 0.217 12.879) 12.887 5.039 ( 2.165 3.825 5.612) 7.128 5.168 ( 2.349 2.968 -4.746) 6.070 5.181 ( 2.292 2.534 -11.598) 12.091 5.776 ( 4.875 5.459 16.128) 17.711 6.128 ( 3.637 4.151 -14.722) 15.722 6.602 ( -5.771 -6.705 5.757) 10.555 6.682 ( -9.924 -12.073 -1.739) 15.725 7.964 ( -0.957 -0.157 0.071) 0.973 7.966 ( -0.859 -0.092 -0.044) 0.865 8.089 ( 0.628 0.042 2.110) 2.202 8.142 ( 0.444 -0.298 -2.138) 2.204 9.057 ( -7.946 -9.174 0.352) 12.141 9.065 ( -7.916 -9.141 -0.318) 12.096======================= Grid point 291 (42/60) =======================q-point: ( 0.19 0.06 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 1.923 ( 16.007 13.753 0.540) 21.110 1.971 ( 18.677 14.276 -3.167) 23.720 2.082 ( 10.478 20.136 7.290) 23.841 2.260 ( 10.627 17.987 -7.346) 22.146 2.975 ( 17.760 12.752 7.693) 23.178 3.150 ( 21.603 15.908 -6.599) 27.628 3.835 ( 2.314 5.840 9.806) 11.645 4.083 ( 3.702 4.071 -10.920) 12.228 4.596 ( 9.585 8.105 4.956) 13.496 4.778 ( 15.590 11.405 -7.857) 20.854 4.913 ( 0.263 0.291 14.381) 14.387 5.124 ( 2.161 5.414 4.399) 7.303 5.244 ( 2.415 2.855 -6.889) 7.838 5.256 ( 2.995 2.602 -13.286) 13.865 5.946 ( 6.568 5.943 14.246) 16.775 6.198 ( -0.342 0.064 -7.154) 7.163 6.410 ( -7.112 -8.572 2.732) 11.468 6.489 ( -1.591 -2.220 -3.030) 4.080 7.940 ( -1.796 0.140 0.176) 1.810 7.943 ( -1.630 0.100 -0.140) 1.639 8.082 ( -0.480 -1.733 1.822) 2.560 8.126 ( -0.762 -2.223 -1.732) 2.919 8.802 ( -9.635 -9.277 0.369) 13.380 8.811 ( -9.617 -9.279 -0.360) 13.369======================= Grid point 292 (43/60) =======================q-point: ( 0.25 0.06 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 2.354 ( 14.789 13.654 3.321) 20.400 2.431 ( 12.832 15.357 3.089) 20.250 2.476 ( 16.563 14.913 -1.887) 22.367 2.598 ( 8.178 16.471 -6.006) 19.346 3.367 ( 14.547 7.672 7.793) 18.199 3.597 ( 14.817 7.649 -11.583) 20.303 3.939 ( 2.266 6.834 10.144) 12.440 4.195 ( 3.635 4.840 -11.109) 12.652 4.833 ( 4.117 1.484 17.973) 18.498 4.948 ( 7.064 6.019 8.270) 12.431 5.122 ( 10.369 4.878 0.781) 11.485 5.226 ( 1.573 4.256 -6.295) 7.760 5.300 ( 3.074 3.037 -11.942) 12.700 5.350 ( 4.141 5.843 -11.509) 13.555 6.050 ( -3.027 -3.017 7.257) 8.422 6.142 ( 1.015 1.054 5.082) 5.289 6.288 ( 0.239 -3.248 4.546) 5.592 6.490 ( 1.005 0.091 -7.907) 7.971 7.905 ( -2.311 0.257 0.281) 2.342 7.911 ( -2.022 0.007 -0.245) 2.037 8.037 ( -1.811 -3.028 1.350) 3.778 8.070 ( -2.183 -3.465 -1.331) 4.306 8.543 ( -9.134 -7.961 0.353) 12.121 8.551 ( -9.148 -8.060 -0.326) 12.197======================= Grid point 293 (44/60) =======================q-point: ( 0.31 0.06 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 2.636 ( 2.859 14.215 5.363) 15.460 2.784 ( 5.323 11.479 -6.884) 14.405 2.884 ( 17.837 12.391 3.279) 21.965 2.971 ( 16.287 11.462 -3.380) 20.201 3.646 ( 10.320 3.757 6.506) 12.765 3.839 ( 8.586 0.709 -9.298) 12.676 4.059 ( 1.542 9.391 9.482) 13.435 4.308 ( 2.531 6.356 -10.893) 12.864 4.794 ( -2.187 -3.422 14.498) 15.056 5.155 ( -3.104 -4.148 -16.484) 17.279 5.224 ( 4.837 3.554 7.581) 9.669 5.290 ( 8.943 7.369 9.542) 15.011 5.394 ( 1.793 4.084 -4.682) 6.467 5.598 ( 10.358 8.905 -14.457) 19.889 5.910 ( -4.564 -4.995 13.317) 14.938 6.157 ( 0.029 -2.426 -7.907) 8.271 6.336 ( 4.212 1.293 8.870) 9.904 6.489 ( -0.276 -1.651 -4.338) 4.649 7.865 ( -2.152 -0.073 0.361) 2.183 7.874 ( -1.797 -0.555 -0.345) 1.912 7.962 ( -2.735 -3.274 0.854) 4.351 7.985 ( -3.198 -3.230 -1.007) 4.656 8.329 ( -6.854 -5.752 0.456) 8.960 8.339 ( -6.505 -5.637 -0.377) 8.615======================= Grid point 294 (45/60) =======================q-point: ( 0.38 0.06 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 2.782 ( -1.522 12.512 5.428) 13.724 2.931 ( -0.296 10.041 -6.901) 12.187 3.297 ( 15.917 6.800 0.669) 17.322 3.322 ( 12.885 5.439 -1.503) 14.067 3.806 ( 5.092 0.625 5.984) 7.882 3.960 ( 6.547 -2.173 -5.777) 8.997 4.160 ( -1.734 9.523 9.319) 13.437 4.408 ( -0.008 8.109 -10.811) 13.514 4.748 ( 0.743 -1.375 9.893) 10.016 5.027 ( -3.085 -5.001 -13.264) 14.508 5.293 ( 0.243 3.614 6.810) 7.713 5.427 ( 0.298 1.081 -2.171) 2.444 5.508 ( 2.071 3.231 5.682) 6.856 5.737 ( -1.828 -0.163 -9.317) 9.496 5.887 ( 6.644 1.335 11.804) 13.611 6.157 ( 3.960 -0.967 -9.824) 10.636 6.395 ( 1.094 -1.139 4.722) 4.979 6.464 ( 0.397 -2.030 -0.654) 2.169 7.826 ( -1.293 -1.963 0.409) 2.386 7.836 ( -1.220 -1.618 -0.355) 2.057 7.887 ( -2.534 -1.388 0.627) 2.957 7.906 ( -3.000 -0.798 -0.869) 3.224 8.187 ( -3.806 -3.473 0.934) 5.236 8.208 ( -3.284 -3.180 -0.804) 4.642======================= Grid point 295 (46/60) =======================q-point: ( 0.44 0.06 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 2.846 ( -4.647 11.060 5.349) 13.135 2.992 ( -3.297 8.538 -6.655) 11.316 3.514 ( 6.581 -1.166 1.685) 6.893 3.559 ( 8.491 -0.997 -2.143) 8.814 3.854 ( 0.930 -0.357 5.951) 6.034 4.026 ( 4.183 -3.906 -8.325) 10.103 4.190 ( -4.792 8.598 10.039) 14.059 4.456 ( -3.382 7.264 -11.779) 14.246 4.802 ( 3.908 2.145 9.647) 10.627 4.964 ( -1.133 -2.538 -2.421) 3.686 5.320 ( -0.985 3.284 6.199) 7.084 5.402 ( 0.088 -3.096 -1.027) 3.263 5.527 ( -0.391 3.611 -3.754) 5.223 5.620 ( -6.831 -3.025 -9.477) 12.067 6.075 ( 9.383 2.597 10.364) 14.220 6.216 ( 0.556 -3.236 1.031) 3.442 6.382 ( 1.925 -1.647 -1.034) 2.736 6.450 ( -0.349 -2.364 -3.737) 4.436 7.785 ( 0.151 -2.976 0.917) 3.117 7.805 ( -0.008 -1.783 -0.696) 1.914 7.851 ( -1.329 0.764 0.552) 1.630 7.868 ( -1.771 1.498 -0.779) 2.447 8.120 ( -0.910 -1.582 1.325) 2.255 8.151 ( -0.680 -1.452 -1.185) 1.993======================= Grid point 306 (47/60) =======================q-point: ( 0.12 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 1.861 ( 8.976 15.546 -1.773) 18.039 1.864 ( 12.260 21.235 -1.807) 24.587 2.111 ( 12.485 21.625 6.874) 25.899 2.268 ( 11.713 20.288 -5.943) 24.168 2.869 ( 10.259 17.770 7.324) 21.787 3.023 ( 13.247 22.944 -5.377) 27.033 3.852 ( 3.400 5.888 8.431) 10.831 4.071 ( 2.838 4.915 -10.151) 11.629 4.551 ( 5.754 9.966 3.076) 11.912 4.691 ( 9.139 15.830 -5.766) 19.167 4.913 ( 0.358 0.619 14.423) 14.440 5.136 ( 3.285 5.689 2.699) 7.102 5.238 ( 1.564 2.709 -14.234) 14.574 5.241 ( 2.367 4.100 -4.615) 6.611 5.917 ( 4.422 7.660 14.865) 17.297 6.199 ( 0.921 1.595 -9.723) 9.896 6.431 ( -6.835 -11.838 3.057) 14.007 6.491 ( -1.874 -3.245 -1.720) 4.123 7.960 ( -0.183 -0.317 0.162) 0.400 7.963 ( -0.157 -0.272 -0.064) 0.320 8.074 ( -0.898 -1.556 1.747) 2.506 8.117 ( -1.216 -2.106 -1.730) 2.984 8.841 ( -6.674 -11.560 0.362) 13.354 8.850 ( -6.671 -11.554 -0.352) 13.346======================= Grid point 307 (48/60) =======================q-point: ( 0.19 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 2.232 ( 13.685 16.632 2.205) 21.651 2.314 ( 15.013 18.246 -4.493) 24.052 2.518 ( 8.077 21.308 6.333) 23.651 2.657 ( 8.176 19.838 -4.922) 22.015 3.210 ( 11.906 10.201 8.073) 17.635 3.437 ( 12.707 11.632 -10.793) 20.329 3.974 ( 2.867 7.568 7.440) 10.993 4.184 ( 3.718 5.815 -9.955) 12.113 4.771 ( 6.518 7.337 14.702) 17.677 4.927 ( 1.499 2.481 10.745) 11.129 5.004 ( 9.995 10.190 -1.302) 14.333 5.244 ( 0.381 1.585 -8.450) 8.605 5.299 ( 3.251 6.788 -11.802) 13.998 5.337 ( 3.601 4.994 -6.110) 8.674 6.047 ( 1.619 1.702 8.112) 8.446 6.165 ( -3.320 -2.128 -0.006) 3.943 6.243 ( -1.103 -6.141 8.426) 10.484 6.476 ( 0.617 0.238 -8.282) 8.309 7.946 ( -1.613 0.340 0.265) 1.669 7.950 ( -1.486 0.437 -0.082) 1.551 8.027 ( -1.311 -3.647 1.231) 4.066 8.059 ( -1.468 -4.262 -1.327) 4.699 8.599 ( -7.538 -10.182 0.324) 12.673 8.607 ( -7.600 -10.326 -0.304) 12.825======================= Grid point 308 (49/60) =======================q-point: ( 0.25 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 2.658 ( 14.716 15.412 2.438) 21.448 2.744 ( 13.260 14.864 -4.398) 20.399 2.831 ( 4.586 18.669 5.619) 20.029 2.953 ( 3.741 17.615 -3.785) 18.401 3.496 ( 11.268 5.179 6.253) 13.888 3.697 ( 8.735 2.386 -10.861) 14.141 4.122 ( 3.325 10.617 7.583) 13.464 4.321 ( 4.023 7.303 -9.114) 12.352 4.795 ( -2.006 -3.515 15.648) 16.163 5.127 ( 7.768 8.525 6.115) 13.054 5.185 ( -2.015 -3.975 -12.342) 13.122 5.231 ( 6.844 5.881 5.384) 10.508 5.417 ( 1.749 6.169 -4.340) 7.742 5.535 ( 8.199 10.610 -13.794) 19.237 5.937 ( -5.356 -6.966 10.510) 13.699 6.125 ( -0.377 -3.932 -5.624) 6.873 6.276 ( 4.071 2.143 10.999) 11.922 6.475 ( -0.323 -1.857 -6.219) 6.498 7.904 ( -2.755 -1.270 0.371) 3.056 7.913 ( -3.011 -0.562 -0.372) 3.085 7.963 ( -1.285 -3.392 1.103) 3.791 7.991 ( -1.337 -3.409 -1.169) 3.844 8.380 ( -6.567 -7.710 0.245) 10.130 8.385 ( -6.378 -7.830 -0.193) 10.101======================= Grid point 309 (50/60) =======================q-point: ( 0.31 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 2.980 ( -0.086 18.355 2.931) 18.588 3.055 ( 4.426 13.671 -3.510) 14.792 3.114 ( 11.856 9.782 2.236) 15.533 3.181 ( 7.437 9.541 -2.058) 12.271 3.709 ( 7.864 2.886 3.508) 9.082 3.824 ( 6.087 -1.754 -6.309) 8.940 4.282 ( 0.864 11.302 9.462) 14.766 4.472 ( 3.311 9.066 -7.562) 12.261 4.729 ( -0.762 -2.000 8.348) 8.618 5.028 ( -4.212 -6.998 -16.391) 18.314 5.313 ( 2.350 4.555 6.800) 8.516 5.423 ( 4.378 5.004 5.272) 8.485 5.510 ( 2.476 6.585 1.127) 7.125 5.752 ( 2.833 4.764 -12.083) 13.294 5.803 ( 0.729 -4.120 13.376) 14.015 6.076 ( 1.523 -4.950 -9.568) 10.880 6.354 ( 2.417 0.023 5.614) 6.112 6.432 ( -0.440 -3.804 -1.101) 3.984 7.827 ( -2.410 -4.061 0.477) 4.747 7.840 ( -2.066 -3.569 -0.598) 4.167 7.919 ( -1.900 0.049 0.977) 2.138 7.944 ( -1.867 -0.359 -1.027) 2.161 8.215 ( -4.361 -5.197 0.653) 6.816 8.230 ( -3.809 -4.864 -0.556) 6.203======================= Grid point 310 (51/60) =======================q-point: ( 0.38 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 3.102 ( -6.088 17.948 3.575) 19.287 3.181 ( -4.060 13.405 -2.641) 14.254 3.368 ( 8.247 0.346 0.855) 8.298 3.400 ( 9.463 2.925 -2.511) 10.218 3.824 ( 2.753 1.164 1.832) 3.506 3.895 ( 5.350 -4.187 -4.131) 7.951 4.364 ( -3.218 9.702 10.597) 14.724 4.595 ( -1.909 8.959 -8.995) 12.838 4.748 ( 3.906 1.656 6.155) 7.476 4.951 ( 0.642 -0.868 -9.038) 9.103 5.339 ( -1.268 -2.150 4.358) 5.023 5.425 ( -3.211 0.857 3.189) 4.607 5.578 ( -1.416 3.331 -0.943) 3.740 5.717 ( -5.347 -0.582 -8.111) 9.733 5.915 ( 9.984 1.092 10.212) 14.323 6.127 ( 5.672 -2.235 -5.322) 8.093 6.334 ( -0.243 -4.536 2.915) 5.397 6.413 ( 1.139 -2.905 -2.051) 3.734 7.753 ( -0.768 -4.120 1.035) 4.317 7.779 ( -0.397 -3.687 -1.066) 3.859 7.893 ( -1.881 1.432 0.907) 2.532 7.916 ( -1.834 1.236 -0.913) 2.392 8.120 ( -1.732 -3.022 1.163) 3.672 8.147 ( -1.334 -2.763 -1.043) 3.241======================= Grid point 311 (52/60) =======================q-point: ( 0.44 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 3.140 ( -9.672 16.752 3.402) 19.640 3.211 ( -6.818 11.809 -1.947) 13.774 3.441 ( 2.922 -5.061 2.181) 6.238 3.505 ( 1.716 -2.973 -3.754) 5.086 3.851 ( 0.108 -0.187 1.362) 1.379 3.920 ( 3.575 -6.191 -4.916) 8.676 4.385 ( -5.358 9.280 8.227) 13.510 4.599 ( -3.556 6.159 -8.755) 11.280 4.881 ( -2.615 4.529 5.645) 7.695 4.913 ( 0.800 -1.385 4.797) 5.057 5.330 ( 1.876 -3.249 -3.795) 5.336 5.371 ( -0.039 0.067 -2.272) 2.274 5.562 ( -1.137 1.969 -1.950) 2.995 5.659 ( -3.222 5.580 -5.532) 8.492 6.094 ( 1.697 -2.940 9.242) 9.846 6.100 ( 3.090 -5.352 5.794) 8.471 6.323 ( 2.524 -4.372 -1.925) 5.403 6.397 ( 1.426 -2.470 -5.983) 6.628 7.724 ( 1.621 -2.807 1.338) 3.507 7.756 ( 1.576 -2.729 -1.257) 3.393 7.884 ( -1.216 2.107 0.896) 2.592 7.906 ( -1.154 1.999 -0.881) 2.471 8.089 ( 0.797 -1.380 1.374) 2.104 8.121 ( 0.792 -1.372 -1.247) 2.016======================= Grid point 324 (53/60) =======================q-point: ( 0.19 0.19 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 2.597 ( 10.693 18.521 3.018) 21.598 2.689 ( 10.221 17.703 -4.585) 20.949 2.917 ( 9.767 16.917 5.612) 20.324 3.040 ( 9.647 16.709 -4.120) 19.729 3.401 ( 5.163 8.943 7.230) 12.606 3.619 ( 3.672 6.359 -11.398) 13.559 4.148 ( 5.471 9.476 6.081) 12.518 4.320 ( 4.274 7.403 -8.423) 12.001 4.794 ( -1.750 -3.031 16.037) 16.415 5.103 ( 7.184 12.443 10.464) 17.775 5.184 ( -2.656 -4.600 -15.058) 15.967 5.191 ( 4.059 7.030 3.191) 8.722 5.439 ( 3.152 5.459 -4.065) 7.501 5.516 ( 6.643 11.506 -13.374) 18.851 5.951 ( -4.733 -8.197 8.773) 12.906 6.104 ( -2.344 -4.060 -4.595) 6.565 6.249 ( 2.346 4.064 12.185) 13.057 6.467 ( -0.887 -1.536 -6.923) 7.146 7.937 ( -2.043 -3.539 0.391) 4.105 7.937 ( -2.593 -4.492 0.868) 5.259 7.955 ( -0.143 -0.248 -0.183) 0.340 7.972 ( -1.157 -2.004 -1.115) 2.569 8.400 ( -5.174 -8.961 0.109) 10.348 8.402 ( -5.407 -9.366 -0.064) 10.815======================= Grid point 325 (54/60) =======================q-point: ( 0.25 0.19 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 2.968 ( 11.418 14.405 1.194) 18.420 3.015 ( 9.367 11.070 -2.761) 14.762 3.196 ( 2.818 15.964 5.251) 17.040 3.311 ( 1.108 17.182 -3.213) 17.515 3.595 ( 8.543 4.889 3.930) 10.599 3.717 ( 4.258 0.035 -7.229) 8.390 4.346 ( 4.388 10.379 8.080) 13.866 4.481 ( 4.792 7.988 -5.624) 10.882 4.730 ( -1.165 -1.699 6.877) 7.179 5.034 ( -4.849 -7.783 -17.280) 19.562 5.323 ( 2.855 7.541 8.499) 11.715 5.376 ( 8.191 8.483 9.599) 15.205 5.545 ( 1.820 6.064 -2.945) 6.983 5.741 ( 5.899 9.189 -13.440) 17.317 5.776 ( -4.446 -8.615 12.665) 15.949 6.014 ( -1.613 -6.535 -7.748) 10.264 6.322 ( 1.951 1.656 6.061) 6.579 6.409 ( -1.899 -4.505 -1.839) 5.224 7.829 ( -3.218 -5.314 0.382) 6.224 7.837 ( -2.681 -5.042 -0.241) 5.715 7.949 ( -0.844 0.545 0.359) 1.067 7.962 ( -0.344 -0.101 -0.637) 0.731 8.233 ( -4.290 -6.498 0.421) 7.798 8.242 ( -3.811 -6.017 -0.347) 7.131======================= Grid point 326 (55/60) =======================q-point: ( 0.31 0.19 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 3.230 ( 6.625 3.731 0.510) 7.620 3.269 ( 8.521 7.053 -2.713) 11.389 3.364 ( -1.471 15.975 4.446) 16.648 3.451 ( -4.179 16.742 -1.352) 17.309 3.761 ( 5.321 -1.439 0.364) 5.524 3.786 ( 4.185 1.487 -3.316) 5.543 4.480 ( 0.320 7.454 12.665) 14.699 4.649 ( 5.613 6.925 -0.176) 8.916 4.744 ( -1.018 3.447 -4.943) 6.111 4.921 ( 1.247 -1.332 -15.110) 15.220 5.365 ( -3.930 -1.367 8.381) 9.357 5.502 ( -2.881 3.169 3.325) 5.422 5.626 ( 0.838 3.778 2.191) 4.447 5.718 ( 6.290 -0.822 8.597) 10.684 5.828 ( -2.057 -0.076 -7.493) 7.771 5.995 ( 6.340 -1.534 -8.973) 11.093 6.302 ( -2.171 -5.637 4.002) 7.246 6.362 ( 1.227 -2.392 -0.440) 2.725 7.730 ( -1.819 -4.744 0.863) 5.153 7.751 ( -1.324 -4.562 -0.778) 4.813 7.937 ( -1.358 1.144 0.530) 1.853 7.952 ( -1.000 0.720 -0.669) 1.402 8.120 ( -2.351 -4.087 0.976) 4.815 8.142 ( -1.909 -3.683 -0.877) 4.241======================= Grid point 327 (56/60) =======================q-point: ( 0.38 0.19 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 3.335 ( 4.114 -1.464 3.081) 5.344 3.391 ( -0.071 3.970 0.456) 3.997 3.485 ( -4.802 15.930 -0.249) 16.640 3.516 ( -4.791 11.681 -1.665) 12.735 3.787 ( 3.802 -6.038 -0.279) 7.141 3.853 ( 0.222 2.034 -4.812) 5.228 4.535 ( -2.077 6.625 7.485) 10.209 4.712 ( -3.335 2.853 -5.115) 6.740 4.832 ( 7.082 5.792 7.882) 12.076 5.026 ( -1.994 6.840 -3.599) 7.982 5.236 ( 1.894 -4.819 -0.906) 5.256 5.404 ( -7.530 -5.150 -8.423) 12.417 5.632 ( -1.963 3.085 4.201) 5.569 5.770 ( -2.354 4.920 -5.564) 7.791 5.920 ( 9.795 -0.900 9.552) 13.712 6.057 ( 0.895 -4.321 1.792) 4.763 6.224 ( 1.758 -5.924 1.478) 6.353 6.347 ( 0.761 -3.333 -5.513) 6.488 7.674 ( 0.317 -3.371 1.230) 3.603 7.702 ( 0.654 -3.582 -1.027) 3.783 7.927 ( -1.304 1.702 0.615) 2.231 7.944 ( -1.058 1.350 -0.703) 1.854 8.065 ( -0.184 -2.324 1.339) 2.688 8.096 ( -0.013 -2.165 -1.220) 2.485======================= Grid point 341 (57/60) =======================q-point: ( 0.25 0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 3.186 ( 3.344 5.792 0.489) 6.706 3.226 ( 5.980 10.357 -3.058) 12.344 3.470 ( 6.161 10.671 6.896) 14.120 3.628 ( 6.820 11.812 -2.082) 13.797 3.707 ( -0.241 -0.417 -4.330) 4.357 3.710 ( 3.863 6.691 0.617) 7.750 4.512 ( 3.306 5.725 14.053) 15.531 4.624 ( 2.946 5.103 0.723) 5.937 4.776 ( 3.809 6.598 -8.573) 11.469 4.900 ( -2.164 -3.749 -16.027) 16.601 5.414 ( -0.594 -1.028 9.094) 9.171 5.559 ( 4.896 8.480 9.887) 13.916 5.619 ( -2.094 -3.628 11.901) 12.617 5.641 ( 1.043 1.807 -4.101) 4.602 5.873 ( -3.223 -5.582 -8.111) 10.360 5.904 ( 3.587 6.213 -11.653) 13.684 6.295 ( -3.655 -6.330 3.729) 8.205 6.335 ( -0.284 -0.492 0.510) 0.763 7.722 ( -2.702 -4.680 0.711) 5.451 7.738 ( -2.523 -4.371 -0.573) 5.079 7.957 ( 0.117 0.202 0.148) 0.276 7.964 ( 0.092 0.160 -0.345) 0.391 8.119 ( -2.593 -4.492 0.889) 5.262 8.140 ( -2.275 -3.941 -0.797) 4.620======================= Grid point 342 (58/60) =======================q-point: ( 0.31 0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 3.270 ( 2.563 1.040 4.073) 4.923 3.391 ( 3.486 5.490 -6.054) 8.885 3.605 ( -0.798 5.351 4.390) 6.967 3.675 ( 1.896 -4.527 1.586) 5.158 3.787 ( -2.752 14.428 -0.995) 14.722 3.881 ( 3.660 7.163 -6.429) 10.297 4.608 ( 0.428 5.580 9.659) 11.163 4.691 ( 4.319 0.062 7.851) 8.960 4.870 ( -1.994 6.371 -8.133) 10.522 4.997 ( 9.904 6.052 -13.811) 18.040 5.264 ( -7.829 -5.951 8.608) 13.069 5.514 ( -9.229 -4.952 -10.199) 14.619 5.657 ( 1.937 2.105 7.421) 7.953 5.740 ( 8.144 1.798 9.243) 12.449 5.847 ( 0.280 3.233 -2.970) 4.399 6.000 ( 2.512 0.612 -7.342) 7.783 6.162 ( -2.593 -7.433 7.543) 10.903 6.310 ( -0.340 -2.680 -4.620) 5.352 7.647 ( -1.070 -3.154 0.895) 3.449 7.666 ( -0.869 -3.470 -0.653) 3.636 7.958 ( -0.546 0.842 0.231) 1.029 7.966 ( -0.260 0.546 -0.380) 0.714 8.050 ( -1.096 -2.651 1.283) 3.142 8.080 ( -0.878 -2.362 -1.168) 2.777======================= Grid point 343 (59/60) =======================q-point: ( 0.38 0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 3.300 ( 0.743 -1.288 6.208) 6.384 3.452 ( -1.682 2.913 -4.891) 5.936 3.621 ( -0.465 0.805 -0.290) 0.973 3.658 ( 2.907 -5.035 -0.693) 5.855 3.843 ( -7.776 13.468 1.083) 15.589 3.949 ( -3.904 6.761 -6.773) 10.336 4.632 ( -1.988 3.443 7.932) 8.873 4.785 ( -1.931 3.345 -2.350) 4.521 4.863 ( 1.673 -2.898 15.904) 16.253 5.138 ( -2.104 3.644 -0.903) 4.304 5.244 ( 1.123 -1.945 -17.031) 17.178 5.273 ( -0.581 1.007 -10.045) 10.113 5.692 ( -1.254 2.172 8.568) 8.928 5.852 ( 2.157 -3.735 4.288) 6.082 5.873 ( -1.510 2.616 -0.687) 3.098 5.992 ( 0.670 -1.161 4.844) 5.026 6.103 ( 3.193 -5.530 2.117) 6.727 6.288 ( 1.247 -2.160 -7.520) 7.922 7.621 ( 0.973 -1.686 0.910) 2.149 7.640 ( 1.326 -2.297 -0.617) 2.723 7.957 ( -0.653 1.130 0.288) 1.337 7.966 ( -0.436 0.755 -0.418) 0.966 8.027 ( 0.760 -1.317 1.431) 2.088 8.060 ( 0.726 -1.258 -1.305) 1.953======================= Grid point 359 (60/60) =======================q-point: ( 0.31 0.31 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 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| 3.287 ( 0.357 0.618 7.876) 7.908 3.500 ( 2.712 4.698 -8.496) 10.080 3.581 ( -1.214 -2.103 1.860) 3.059 3.620 ( -1.963 -3.400 -2.813) 4.830 4.003 ( 3.517 6.091 -1.271) 7.147 4.030 ( 2.714 4.701 -3.512) 6.466 4.695 ( 1.328 2.300 14.063) 14.312 4.742 ( 3.082 5.337 7.094) 9.397 4.877 ( -3.362 -5.823 3.941) 7.794 5.123 ( 3.656 6.333 -16.612) 18.150 5.224 ( 1.040 1.802 -3.913) 4.432 5.346 ( -5.199 -9.005 -12.501) 16.260 5.723 ( 1.632 2.826 9.620) 10.158 5.770 ( 0.458 0.793 10.378) 10.418 5.921 ( 1.892 3.278 -4.188) 5.645 5.994 ( -0.867 -1.502 -6.492) 6.719 6.027 ( -2.536 -4.392 12.541) 13.528 6.265 ( -0.751 -1.301 -7.802) 7.946 7.606 ( -0.508 -0.880 0.514) 1.139 7.614 ( -0.847 -1.466 -0.213) 1.706 7.970 ( 0.189 0.327 0.045) 0.380 7.973 ( 0.094 0.163 -0.181) 0.261 8.013 ( -0.542 -0.938 1.453) 1.813 8.047 ( -0.482 -0.835 -1.327) 1.641=================== 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 10.0 864.474 864.474 259.561 -0.000 -0.000 0.000 3/18432 20.0 528.773 528.773 206.865 -0.000 -0.000 0.000 3/18432 30.0 275.646 275.646 95.308 -0.000 -0.000 0.000 3/18432 40.0 156.495 156.495 44.264 -0.000 -0.000 0.000 3/18432 50.0 102.984 102.984 26.192 -0.000 -0.000 0.000 3/18432 60.0 75.378 75.378 18.814 -0.000 -0.000 0.000 3/18432 70.0 59.144 59.144 15.121 -0.000 -0.000 0.000 3/18432 80.0 48.638 48.638 12.922 -0.000 -0.000 0.000 3/18432 90.0 41.348 41.348 11.431 -0.000 -0.000 0.000 3/18432 100.0 36.015 36.015 10.326 -0.000 -0.000 0.000 3/18432 110.0 31.952 31.952 9.456 -0.000 -0.000 0.000 3/18432 120.0 28.753 28.753 8.742 -0.000 -0.000 0.000 3/18432 130.0 26.167 26.167 8.140 -0.000 -0.000 0.000 3/18432 140.0 24.031 24.031 7.622 -0.000 -0.000 0.000 3/18432 150.0 22.236 22.236 7.170 -0.000 -0.000 0.000 3/18432 160.0 20.704 20.704 6.770 -0.000 -0.000 0.000 3/18432 170.0 19.379 19.379 6.414 -0.000 -0.000 0.000 3/18432 180.0 18.222 18.222 6.095 -0.000 -0.000 0.000 3/18432 190.0 17.201 17.201 5.806 -0.000 -0.000 0.000 3/18432 200.0 16.294 16.294 5.543 -0.000 -0.000 0.000 3/18432 210.0 15.481 15.481 5.303 -0.000 -0.000 0.000 3/18432 220.0 14.748 14.748 5.083 -0.000 -0.000 0.000 3/18432 230.0 14.084 14.084 4.881 -0.000 -0.000 0.000 3/18432 240.0 13.480 13.480 4.694 -0.000 -0.000 0.000 3/18432 250.0 12.926 12.926 4.521 -0.000 -0.000 0.000 3/18432 260.0 12.418 12.418 4.361 -0.000 -0.000 0.000 3/18432 270.0 11.949 11.949 4.211 -0.000 -0.000 0.000 3/18432 280.0 11.515 11.515 4.071 -0.000 -0.000 0.000 3/18432 290.0 11.113 11.113 3.940 -0.000 -0.000 0.000 3/18432 300.0 10.738 10.738 3.817 -0.000 -0.000 0.000 3/18432 310.0 10.388 10.388 3.702 -0.000 -0.000 0.000 3/18432 320.0 10.061 10.061 3.593 -0.000 -0.000 0.000 3/18432 330.0 9.754 9.754 3.491 -0.000 -0.000 0.000 3/18432 340.0 9.466 9.466 3.394 -0.000 -0.000 0.000 3/18432 350.0 9.194 9.194 3.303 -0.000 -0.000 0.000 3/18432 360.0 8.938 8.938 3.216 -0.000 -0.000 0.000 3/18432 370.0 8.696 8.696 3.134 -0.000 -0.000 0.000 3/18432 380.0 8.467 8.467 3.055 -0.000 -0.000 0.000 3/18432 390.0 8.250 8.250 2.981 -0.000 -0.000 0.000 3/18432 400.0 8.044 8.044 2.910 -0.000 -0.000 0.000 3/18432 410.0 7.848 7.848 2.842 -0.000 -0.000 0.000 3/18432 420.0 7.661 7.661 2.778 -0.000 -0.000 0.000 3/18432 430.0 7.484 7.484 2.716 -0.000 -0.000 0.000 3/18432 440.0 7.314 7.314 2.657 -0.000 -0.000 0.000 3/18432 450.0 7.152 7.152 2.601 -0.000 -0.000 0.000 3/18432 460.0 6.997 6.997 2.546 -0.000 -0.000 0.000 3/18432 470.0 6.849 6.849 2.494 -0.000 -0.000 0.000 3/18432 480.0 6.707 6.707 2.445 -0.000 -0.000 0.000 3/18432 490.0 6.571 6.571 2.397 -0.000 -0.000 0.000 3/18432 500.0 6.440 6.440 2.351 -0.000 -0.000 0.000 3/18432 510.0 6.314 6.314 2.306 -0.000 -0.000 0.000 3/18432 520.0 6.194 6.194 2.263 -0.000 -0.000 0.000 3/18432 530.0 6.077 6.077 2.222 -0.000 -0.000 0.000 3/18432 540.0 5.966 5.966 2.183 -0.000 -0.000 0.000 3/18432 550.0 5.858 5.858 2.144 -0.000 -0.000 0.000 3/18432 560.0 5.754 5.754 2.107 -0.000 -0.000 0.000 3/18432 570.0 5.654 5.654 2.072 -0.000 -0.000 0.000 3/18432 580.0 5.557 5.557 2.037 -0.000 -0.000 0.000 3/18432 590.0 5.463 5.463 2.004 -0.000 -0.000 0.000 3/18432 600.0 5.373 5.373 1.971 -0.000 -0.000 0.000 3/18432 610.0 5.285 5.285 1.940 -0.000 -0.000 0.000 3/18432 620.0 5.201 5.201 1.910 -0.000 -0.000 0.000 3/18432 630.0 5.119 5.119 1.880 -0.000 -0.000 0.000 3/18432 640.0 5.039 5.039 1.852 -0.000 -0.000 0.000 3/18432 650.0 4.962 4.962 1.824 -0.000 -0.000 0.000 3/18432 660.0 4.888 4.888 1.797 -0.000 -0.000 0.000 3/18432 670.0 4.815 4.815 1.771 -0.000 -0.000 0.000 3/18432 680.0 4.745 4.745 1.746 -0.000 -0.000 0.000 3/18432 690.0 4.677 4.677 1.721 -0.000 -0.000 0.000 3/18432 700.0 4.610 4.610 1.697 -0.000 -0.000 0.000 3/18432 710.0 4.546 4.546 1.674 -0.000 -0.000 0.000 3/18432 720.0 4.483 4.483 1.651 -0.000 -0.000 0.000 3/18432 730.0 4.422 4.422 1.629 -0.000 -0.000 0.000 3/18432 740.0 4.363 4.363 1.608 -0.000 -0.000 0.000 3/18432 750.0 4.305 4.305 1.587 -0.000 -0.000 0.000 3/18432 760.0 4.249 4.249 1.567 -0.000 -0.000 0.000 3/18432 770.0 4.194 4.194 1.547 -0.000 -0.000 0.000 3/18432 780.0 4.141 4.141 1.527 -0.000 -0.000 0.000 3/18432 790.0 4.089 4.089 1.509 -0.000 -0.000 0.000 3/18432 800.0 4.038 4.038 1.490 -0.000 -0.000 0.000 3/18432 810.0 3.989 3.989 1.472 -0.000 -0.000 0.000 3/18432 820.0 3.940 3.940 1.455 -0.000 -0.000 0.000 3/18432 830.0 3.893 3.893 1.437 -0.000 -0.000 0.000 3/18432 840.0 3.847 3.847 1.421 -0.000 -0.000 0.000 3/18432 850.0 3.802 3.802 1.404 -0.000 -0.000 0.000 3/18432 860.0 3.758 3.758 1.388 -0.000 -0.000 0.000 3/18432 870.0 3.716 3.716 1.373 -0.000 -0.000 0.000 3/18432 880.0 3.674 3.674 1.358 -0.000 -0.000 0.000 3/18432 890.0 3.633 3.633 1.343 -0.000 -0.000 0.000 3/18432 900.0 3.593 3.593 1.328 -0.000 -0.000 0.000 3/18432 910.0 3.553 3.553 1.314 -0.000 -0.000 0.000 3/18432 920.0 3.515 3.515 1.300 -0.000 -0.000 0.000 3/18432 930.0 3.478 3.478 1.286 -0.000 -0.000 0.000 3/18432 940.0 3.441 3.441 1.273 -0.000 -0.000 0.000 3/18432 950.0 3.405 3.405 1.259 -0.000 -0.000 0.000 3/18432 960.0 3.370 3.370 1.247 -0.000 -0.000 0.000 3/18432 970.0 3.335 3.335 1.234 -0.000 -0.000 0.000 3/18432 980.0 3.301 3.301 1.222 -0.000 -0.000 0.000 3/18432 990.0 3.268 3.268 1.210 -0.000 -0.000 0.000 3/18432 1000.0 3.236 3.236 1.198 -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 22:38:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|