# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/6b1348c3-2cf8-43ea-8e1f-861502590770/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 KMgSb / P4/nmm (129) / materials id 7089](https://mdr.nims.go.jp/datasets/cbbf08b0-d5aa-4e40-a483-841a5482fb06) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 22:15:19]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/nmm (129)Number of symmetry operations in supercell: 288------------------------------ primitive cell ------------------------------Lattice vectors: a 4.802409410000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.802409410000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.188375470000000Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 *3 K 0.50000000000000 0.00000000000000 0.64897291400414 39.098 4 K 0.00000000000000 0.50000000000000 0.35102708599586 39.098 *5 Sb 0.50000000000000 0.00000000000000 0.20180058543346 121.760 6 Sb 0.00000000000000 0.50000000000000 0.79819941456654 121.760-------------------------------- unit cell ---------------------------------Lattice vectors: a 4.802409410000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.802409410000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.188375470000000Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 2 *3 K 0.50000000000000 0.00000000000000 0.64897291400414 39.098 > 3 4 K 0.00000000000000 0.50000000000000 0.35102708599586 39.098 > 4 *5 Sb 0.50000000000000 0.00000000000000 0.20180058543346 121.760 > 5 6 Sb 0.00000000000000 0.50000000000000 0.79819941456654 121.760 > 6-------------------------------- super cell --------------------------------Lattice vectors: a 14.407228230000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.407228230000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.376750940000001Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.33333333333333 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.66666666666667 0.00000000000000 0.00000000000000 24.305 > 1 4 Mg 0.00000000000000 0.33333333333333 0.00000000000000 24.305 > 1 5 Mg 0.33333333333333 0.33333333333333 0.00000000000000 24.305 > 1 6 Mg 0.66666666666667 0.33333333333333 0.00000000000000 24.305 > 1 7 Mg 0.00000000000000 0.66666666666667 0.00000000000000 24.305 > 1 8 Mg 0.33333333333333 0.66666666666667 0.00000000000000 24.305 > 1 9 Mg 0.66666666666667 0.66666666666667 0.00000000000000 24.305 > 1 10 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 11 Mg 0.33333333333333 0.00000000000000 0.50000000000000 24.305 > 1 12 Mg 0.66666666666667 0.00000000000000 0.50000000000000 24.305 > 1 13 Mg 0.00000000000000 0.33333333333333 0.50000000000000 24.305 > 1 14 Mg 0.33333333333333 0.33333333333333 0.50000000000000 24.305 > 1 15 Mg 0.66666666666667 0.33333333333333 0.50000000000000 24.305 > 1 16 Mg 0.00000000000000 0.66666666666667 0.50000000000000 24.305 > 1 17 Mg 0.33333333333333 0.66666666666667 0.50000000000000 24.305 > 1 18 Mg 0.66666666666667 0.66666666666667 0.50000000000000 24.305 > 1 19 Mg 0.16666666666667 0.16666666666667 0.00000000000000 24.305 > 2 20 Mg 0.50000000000000 0.16666666666667 0.00000000000000 24.305 > 2 21 Mg 0.83333333333333 0.16666666666667 0.00000000000000 24.305 > 2 22 Mg 0.16666666666667 0.50000000000000 0.00000000000000 24.305 > 2 23 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 2 24 Mg 0.83333333333333 0.50000000000000 0.00000000000000 24.305 > 2 25 Mg 0.16666666666667 0.83333333333333 0.00000000000000 24.305 > 2 26 Mg 0.50000000000000 0.83333333333333 0.00000000000000 24.305 > 2 27 Mg 0.83333333333333 0.83333333333333 0.00000000000000 24.305 > 2 28 Mg 0.16666666666667 0.16666666666667 0.50000000000000 24.305 > 2 29 Mg 0.50000000000000 0.16666666666667 0.50000000000000 24.305 > 2 30 Mg 0.83333333333333 0.16666666666667 0.50000000000000 24.305 > 2 31 Mg 0.16666666666667 0.50000000000000 0.50000000000000 24.305 > 2 32 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 2 33 Mg 0.83333333333333 0.50000000000000 0.50000000000000 24.305 > 2 34 Mg 0.16666666666667 0.83333333333333 0.50000000000000 24.305 > 2 35 Mg 0.50000000000000 0.83333333333333 0.50000000000000 24.305 > 2 36 Mg 0.83333333333333 0.83333333333333 0.50000000000000 24.305 > 2 *37 K 0.16666666666667 0.00000000000000 0.32448645700207 39.098 > 3 38 K 0.50000000000000 0.00000000000000 0.32448645700207 39.098 > 3 39 K 0.83333333333333 0.00000000000000 0.32448645700207 39.098 > 3 40 K 0.16666666666667 0.33333333333333 0.32448645700207 39.098 > 3 41 K 0.50000000000000 0.33333333333333 0.32448645700207 39.098 > 3 42 K 0.83333333333333 0.33333333333333 0.32448645700207 39.098 > 3 43 K 0.16666666666667 0.66666666666667 0.32448645700207 39.098 > 3 44 K 0.50000000000000 0.66666666666667 0.32448645700207 39.098 > 3 45 K 0.83333333333333 0.66666666666667 0.32448645700207 39.098 > 3 46 K 0.16666666666667 0.00000000000000 0.82448645700207 39.098 > 3 47 K 0.50000000000000 0.00000000000000 0.82448645700207 39.098 > 3 48 K 0.83333333333333 0.00000000000000 0.82448645700207 39.098 > 3 49 K 0.16666666666667 0.33333333333333 0.82448645700207 39.098 > 3 50 K 0.50000000000000 0.33333333333333 0.82448645700207 39.098 > 3 51 K 0.83333333333333 0.33333333333333 0.82448645700207 39.098 > 3 52 K 0.16666666666667 0.66666666666667 0.82448645700207 39.098 > 3 53 K 0.50000000000000 0.66666666666667 0.82448645700207 39.098 > 3 54 K 0.83333333333333 0.66666666666667 0.82448645700207 39.098 > 3 55 K 0.00000000000000 0.16666666666667 0.17551354299793 39.098 > 4 56 K 0.33333333333333 0.16666666666667 0.17551354299793 39.098 > 4 57 K 0.66666666666667 0.16666666666667 0.17551354299793 39.098 > 4 58 K 0.00000000000000 0.50000000000000 0.17551354299793 39.098 > 4 59 K 0.33333333333333 0.50000000000000 0.17551354299793 39.098 > 4 60 K 0.66666666666667 0.50000000000000 0.17551354299793 39.098 > 4 61 K 0.00000000000000 0.83333333333333 0.17551354299793 39.098 > 4 62 K 0.33333333333333 0.83333333333333 0.17551354299793 39.098 > 4 63 K 0.66666666666667 0.83333333333333 0.17551354299793 39.098 > 4 64 K 0.00000000000000 0.16666666666667 0.67551354299793 39.098 > 4 65 K 0.33333333333333 0.16666666666667 0.67551354299793 39.098 > 4 66 K 0.66666666666667 0.16666666666667 0.67551354299793 39.098 > 4 67 K 0.00000000000000 0.50000000000000 0.67551354299793 39.098 > 4 68 K 0.33333333333333 0.50000000000000 0.67551354299793 39.098 > 4 69 K 0.66666666666667 0.50000000000000 0.67551354299793 39.098 > 4 70 K 0.00000000000000 0.83333333333333 0.67551354299793 39.098 > 4 71 K 0.33333333333333 0.83333333333333 0.67551354299793 39.098 > 4 72 K 0.66666666666667 0.83333333333333 0.67551354299793 39.098 > 4 *73 Sb 0.16666666666667 0.00000000000000 0.10090029271673 121.760 > 5 74 Sb 0.50000000000000 0.00000000000000 0.10090029271673 121.760 > 5 75 Sb 0.83333333333333 0.00000000000000 0.10090029271673 121.760 > 5 76 Sb 0.16666666666667 0.33333333333333 0.10090029271673 121.760 > 5 77 Sb 0.50000000000000 0.33333333333333 0.10090029271673 121.760 > 5 78 Sb 0.83333333333333 0.33333333333333 0.10090029271673 121.760 > 5 79 Sb 0.16666666666667 0.66666666666667 0.10090029271673 121.760 > 5 80 Sb 0.50000000000000 0.66666666666667 0.10090029271673 121.760 > 5 81 Sb 0.83333333333333 0.66666666666667 0.10090029271673 121.760 > 5 82 Sb 0.16666666666667 0.00000000000000 0.60090029271673 121.760 > 5 83 Sb 0.50000000000000 0.00000000000000 0.60090029271673 121.760 > 5 84 Sb 0.83333333333333 0.00000000000000 0.60090029271673 121.760 > 5 85 Sb 0.16666666666667 0.33333333333333 0.60090029271673 121.760 > 5 86 Sb 0.50000000000000 0.33333333333333 0.60090029271673 121.760 > 5 87 Sb 0.83333333333333 0.33333333333333 0.60090029271673 121.760 > 5 88 Sb 0.16666666666667 0.66666666666667 0.60090029271673 121.760 > 5 89 Sb 0.50000000000000 0.66666666666667 0.60090029271673 121.760 > 5 90 Sb 0.83333333333333 0.66666666666667 0.60090029271673 121.760 > 5 91 Sb 0.00000000000000 0.16666666666667 0.39909970728327 121.760 > 6 92 Sb 0.33333333333333 0.16666666666667 0.39909970728327 121.760 > 6 93 Sb 0.66666666666667 0.16666666666667 0.39909970728327 121.760 > 6 94 Sb 0.00000000000000 0.50000000000000 0.39909970728327 121.760 > 6 95 Sb 0.33333333333333 0.50000000000000 0.39909970728327 121.760 > 6 96 Sb 0.66666666666667 0.50000000000000 0.39909970728327 121.760 > 6 97 Sb 0.00000000000000 0.83333333333333 0.39909970728327 121.760 > 6 98 Sb 0.33333333333333 0.83333333333333 0.39909970728327 121.760 > 6 99 Sb 0.66666666666667 0.83333333333333 0.39909970728327 121.760 > 6 100 Sb 0.00000000000000 0.16666666666667 0.89909970728327 121.760 > 6 101 Sb 0.33333333333333 0.16666666666667 0.89909970728327 121.760 > 6 102 Sb 0.66666666666667 0.16666666666667 0.89909970728327 121.760 > 6 103 Sb 0.00000000000000 0.50000000000000 0.89909970728327 121.760 > 6 104 Sb 0.33333333333333 0.50000000000000 0.89909970728327 121.760 > 6 105 Sb 0.66666666666667 0.50000000000000 0.89909970728327 121.760 > 6 106 Sb 0.00000000000000 0.83333333333333 0.89909970728327 121.760 > 6 107 Sb 0.33333333333333 0.83333333333333 0.89909970728327 121.760 > 6 108 Sb 0.66666666666667 0.83333333333333 0.89909970728327 121.760 > 6----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 11.3755097 0.0000000 0.0000000 0.0000000 11.3755097 0.0000000 0.0000000 0.0000000 6.6307197-------------------------- Born effective charges -------------------------- 1 Mg 2.1435863 0.0000000 0.0000000 0.0000000 2.1435863 0.0000000 0.0000000 0.0000000 0.4533337 2 Mg 2.1435863 0.0000000 0.0000000 0.0000000 2.1435863 0.0000000 0.0000000 0.0000000 0.4533337 3 K 1.2546967 0.0000000 0.0000000 0.0000000 1.2546967 0.0000000 0.0000000 0.0000000 1.4178465 4 K 1.2546967 0.0000000 0.0000000 0.0000000 1.2546967 0.0000000 0.0000000 0.0000000 1.4178465 5 Sb -3.3982830 0.0000000 0.0000000 0.0000000 -3.3982830 0.0000000 0.0000000 0.0000000 -1.8711801 6 Sb -3.3982830 0.0000000 0.0000000 0.0000000 -3.3982830 0.0000000 0.0000000 0.0000000 -1.8711801----------------------------------------------------------------------------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: 324/324Permutation basis: 3366/3366Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 256Number of blocks in projector: 262Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 96Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 72Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 64Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 24Use standard eigh solver.Tree of FC basis block matrices:- (256, 250), data: False|-- (24, 24), data: True|-- (64, 61), data: True|-- (72, 72), data: True|-- (96, 93), data: True-----Solver_atoms: 1 -- 108 / 108Time (Solver_compr_matrix_reshape): 0.004Solver_block: 80 / 80 - Time: 0.142Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.148--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 324/324Permutation basis: 3366/3366Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 256Number of blocks in projector: 262Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 96Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 72Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 64Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 24Use standard eigh solver.Tree of FC basis block matrices:- (256, 250), data: False|-- (24, 24), data: True|-- (64, 61), data: True|-- (72, 72), data: True|-- (96, 93), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 22:15:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 22:15:23]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [3 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/nmm (129)------------------------------ primitive cell ------------------------------Lattice vectors: a 4.802409410000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.802409410000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.188375470000000Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 3 K 0.50000000000000 0.00000000000000 0.64897291400414 39.098 4 K 0.00000000000000 0.50000000000000 0.35102708599586 39.098 5 Sb 0.50000000000000 0.00000000000000 0.20180058543346 121.760 6 Sb 0.00000000000000 0.50000000000000 0.79819941456654 121.760-------------------------------- supercell ---------------------------------Lattice vectors: a 14.407228230000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.407228230000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.376750940000001Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.33333333333333 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.66666666666667 0.00000000000000 0.00000000000000 24.305 > 1 4 Mg 0.00000000000000 0.33333333333333 0.00000000000000 24.305 > 1 5 Mg 0.33333333333333 0.33333333333333 0.00000000000000 24.305 > 1 6 Mg 0.66666666666667 0.33333333333333 0.00000000000000 24.305 > 1 7 Mg 0.00000000000000 0.66666666666667 0.00000000000000 24.305 > 1 8 Mg 0.33333333333333 0.66666666666667 0.00000000000000 24.305 > 1 9 Mg 0.66666666666667 0.66666666666667 0.00000000000000 24.305 > 1 10 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 11 Mg 0.33333333333333 0.00000000000000 0.50000000000000 24.305 > 1 12 Mg 0.66666666666667 0.00000000000000 0.50000000000000 24.305 > 1 13 Mg 0.00000000000000 0.33333333333333 0.50000000000000 24.305 > 1 14 Mg 0.33333333333333 0.33333333333333 0.50000000000000 24.305 > 1 15 Mg 0.66666666666667 0.33333333333333 0.50000000000000 24.305 > 1 16 Mg 0.00000000000000 0.66666666666667 0.50000000000000 24.305 > 1 17 Mg 0.33333333333333 0.66666666666667 0.50000000000000 24.305 > 1 18 Mg 0.66666666666667 0.66666666666667 0.50000000000000 24.305 > 1 19 Mg 0.16666666666667 0.16666666666667 0.00000000000000 24.305 > 19 20 Mg 0.50000000000000 0.16666666666667 0.00000000000000 24.305 > 19 21 Mg 0.83333333333333 0.16666666666667 0.00000000000000 24.305 > 19 22 Mg 0.16666666666667 0.50000000000000 0.00000000000000 24.305 > 19 23 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 19 24 Mg 0.83333333333333 0.50000000000000 0.00000000000000 24.305 > 19 25 Mg 0.16666666666667 0.83333333333333 0.00000000000000 24.305 > 19 26 Mg 0.50000000000000 0.83333333333333 0.00000000000000 24.305 > 19 27 Mg 0.83333333333333 0.83333333333333 0.00000000000000 24.305 > 19 28 Mg 0.16666666666667 0.16666666666667 0.50000000000000 24.305 > 19 29 Mg 0.50000000000000 0.16666666666667 0.50000000000000 24.305 > 19 30 Mg 0.83333333333333 0.16666666666667 0.50000000000000 24.305 > 19 31 Mg 0.16666666666667 0.50000000000000 0.50000000000000 24.305 > 19 32 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 19 33 Mg 0.83333333333333 0.50000000000000 0.50000000000000 24.305 > 19 34 Mg 0.16666666666667 0.83333333333333 0.50000000000000 24.305 > 19 35 Mg 0.50000000000000 0.83333333333333 0.50000000000000 24.305 > 19 36 Mg 0.83333333333333 0.83333333333333 0.50000000000000 24.305 > 19 37 K 0.16666666666667 0.00000000000000 0.32448645700207 39.098 > 37 38 K 0.50000000000000 0.00000000000000 0.32448645700207 39.098 > 37 39 K 0.83333333333333 0.00000000000000 0.32448645700207 39.098 > 37 40 K 0.16666666666667 0.33333333333333 0.32448645700207 39.098 > 37 41 K 0.50000000000000 0.33333333333333 0.32448645700207 39.098 > 37 42 K 0.83333333333333 0.33333333333333 0.32448645700207 39.098 > 37 43 K 0.16666666666667 0.66666666666667 0.32448645700207 39.098 > 37 44 K 0.50000000000000 0.66666666666667 0.32448645700207 39.098 > 37 45 K 0.83333333333333 0.66666666666667 0.32448645700207 39.098 > 37 46 K 0.16666666666667 0.00000000000000 0.82448645700207 39.098 > 37 47 K 0.50000000000000 0.00000000000000 0.82448645700207 39.098 > 37 48 K 0.83333333333333 0.00000000000000 0.82448645700207 39.098 > 37 49 K 0.16666666666667 0.33333333333333 0.82448645700207 39.098 > 37 50 K 0.50000000000000 0.33333333333333 0.82448645700207 39.098 > 37 51 K 0.83333333333333 0.33333333333333 0.82448645700207 39.098 > 37 52 K 0.16666666666667 0.66666666666667 0.82448645700207 39.098 > 37 53 K 0.50000000000000 0.66666666666667 0.82448645700207 39.098 > 37 54 K 0.83333333333333 0.66666666666667 0.82448645700207 39.098 > 37 55 K 0.00000000000000 0.16666666666667 0.17551354299793 39.098 > 55 56 K 0.33333333333333 0.16666666666667 0.17551354299793 39.098 > 55 57 K 0.66666666666667 0.16666666666667 0.17551354299793 39.098 > 55 58 K 0.00000000000000 0.50000000000000 0.17551354299793 39.098 > 55 59 K 0.33333333333333 0.50000000000000 0.17551354299793 39.098 > 55 60 K 0.66666666666667 0.50000000000000 0.17551354299793 39.098 > 55 61 K 0.00000000000000 0.83333333333333 0.17551354299793 39.098 > 55 62 K 0.33333333333333 0.83333333333333 0.17551354299793 39.098 > 55 63 K 0.66666666666667 0.83333333333333 0.17551354299793 39.098 > 55 64 K 0.00000000000000 0.16666666666667 0.67551354299793 39.098 > 55 65 K 0.33333333333333 0.16666666666667 0.67551354299793 39.098 > 55 66 K 0.66666666666667 0.16666666666667 0.67551354299793 39.098 > 55 67 K 0.00000000000000 0.50000000000000 0.67551354299793 39.098 > 55 68 K 0.33333333333333 0.50000000000000 0.67551354299793 39.098 > 55 69 K 0.66666666666667 0.50000000000000 0.67551354299793 39.098 > 55 70 K 0.00000000000000 0.83333333333333 0.67551354299793 39.098 > 55 71 K 0.33333333333333 0.83333333333333 0.67551354299793 39.098 > 55 72 K 0.66666666666667 0.83333333333333 0.67551354299793 39.098 > 55 73 Sb 0.16666666666667 0.00000000000000 0.10090029271673 121.760 > 73 74 Sb 0.50000000000000 0.00000000000000 0.10090029271673 121.760 > 73 75 Sb 0.83333333333333 0.00000000000000 0.10090029271673 121.760 > 73 76 Sb 0.16666666666667 0.33333333333333 0.10090029271673 121.760 > 73 77 Sb 0.50000000000000 0.33333333333333 0.10090029271673 121.760 > 73 78 Sb 0.83333333333333 0.33333333333333 0.10090029271673 121.760 > 73 79 Sb 0.16666666666667 0.66666666666667 0.10090029271673 121.760 > 73 80 Sb 0.50000000000000 0.66666666666667 0.10090029271673 121.760 > 73 81 Sb 0.83333333333333 0.66666666666667 0.10090029271673 121.760 > 73 82 Sb 0.16666666666667 0.00000000000000 0.60090029271673 121.760 > 73 83 Sb 0.50000000000000 0.00000000000000 0.60090029271673 121.760 > 73 84 Sb 0.83333333333333 0.00000000000000 0.60090029271673 121.760 > 73 85 Sb 0.16666666666667 0.33333333333333 0.60090029271673 121.760 > 73 86 Sb 0.50000000000000 0.33333333333333 0.60090029271673 121.760 > 73 87 Sb 0.83333333333333 0.33333333333333 0.60090029271673 121.760 > 73 88 Sb 0.16666666666667 0.66666666666667 0.60090029271673 121.760 > 73 89 Sb 0.50000000000000 0.66666666666667 0.60090029271673 121.760 > 73 90 Sb 0.83333333333333 0.66666666666667 0.60090029271673 121.760 > 73 91 Sb 0.00000000000000 0.16666666666667 0.39909970728327 121.760 > 91 92 Sb 0.33333333333333 0.16666666666667 0.39909970728327 121.760 > 91 93 Sb 0.66666666666667 0.16666666666667 0.39909970728327 121.760 > 91 94 Sb 0.00000000000000 0.50000000000000 0.39909970728327 121.760 > 91 95 Sb 0.33333333333333 0.50000000000000 0.39909970728327 121.760 > 91 96 Sb 0.66666666666667 0.50000000000000 0.39909970728327 121.760 > 91 97 Sb 0.00000000000000 0.83333333333333 0.39909970728327 121.760 > 91 98 Sb 0.33333333333333 0.83333333333333 0.39909970728327 121.760 > 91 99 Sb 0.66666666666667 0.83333333333333 0.39909970728327 121.760 > 91 100 Sb 0.00000000000000 0.16666666666667 0.89909970728327 121.760 > 91 101 Sb 0.33333333333333 0.16666666666667 0.89909970728327 121.760 > 91 102 Sb 0.66666666666667 0.16666666666667 0.89909970728327 121.760 > 91 103 Sb 0.00000000000000 0.50000000000000 0.89909970728327 121.760 > 91 104 Sb 0.33333333333333 0.50000000000000 0.89909970728327 121.760 > 91 105 Sb 0.66666666666667 0.50000000000000 0.89909970728327 121.760 > 91 106 Sb 0.00000000000000 0.83333333333333 0.89909970728327 121.760 > 91 107 Sb 0.33333333333333 0.83333333333333 0.89909970728327 121.760 > 91 108 Sb 0.66666666666667 0.83333333333333 0.89909970728327 121.760 > 91----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 11.3755097 0.0000000 0.0000000 0.0000000 11.3755097 0.0000000 0.0000000 0.0000000 6.6307197-------------------------- Born effective charges -------------------------- 1 Mg 2.1435863 0.0000000 0.0000000 0.0000000 2.1435863 0.0000000 0.0000000 0.0000000 0.4533337 2 Mg 2.1435863 0.0000000 0.0000000 0.0000000 2.1435863 0.0000000 0.0000000 0.0000000 0.4533337 3 K 1.2546967 0.0000000 0.0000000 0.0000000 1.2546967 0.0000000 0.0000000 0.0000000 1.4178465 4 K 1.2546967 0.0000000 0.0000000 0.0000000 1.2546967 0.0000000 0.0000000 0.0000000 1.4178465 5 Sb -3.3982830 0.0000000 0.0000000 0.0000000 -3.3982830 0.0000000 0.0000000 0.0000000 -1.8711801 6 Sb -3.3982830 0.0000000 0.0000000 0.0000000 -3.3982830 0.0000000 0.0000000 0.0000000 -1.8711801----------------------------------------------------------------------------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[ 37, 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[ 73, 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: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 22:15:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 22:15:28]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [3 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/nmm (129)------------------------------ primitive cell ------------------------------Lattice vectors: a 4.802409410000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.802409410000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.188375470000000Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 3 K 0.50000000000000 0.00000000000000 0.64897291400414 39.098 4 K 0.00000000000000 0.50000000000000 0.35102708599586 39.098 5 Sb 0.50000000000000 0.00000000000000 0.20180058543346 121.760 6 Sb 0.00000000000000 0.50000000000000 0.79819941456654 121.760-------------------------------- supercell ---------------------------------Lattice vectors: a 14.407228230000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.407228230000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.376750940000001Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.33333333333333 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.66666666666667 0.00000000000000 0.00000000000000 24.305 > 1 4 Mg 0.00000000000000 0.33333333333333 0.00000000000000 24.305 > 1 5 Mg 0.33333333333333 0.33333333333333 0.00000000000000 24.305 > 1 6 Mg 0.66666666666667 0.33333333333333 0.00000000000000 24.305 > 1 7 Mg 0.00000000000000 0.66666666666667 0.00000000000000 24.305 > 1 8 Mg 0.33333333333333 0.66666666666667 0.00000000000000 24.305 > 1 9 Mg 0.66666666666667 0.66666666666667 0.00000000000000 24.305 > 1 10 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 11 Mg 0.33333333333333 0.00000000000000 0.50000000000000 24.305 > 1 12 Mg 0.66666666666667 0.00000000000000 0.50000000000000 24.305 > 1 13 Mg 0.00000000000000 0.33333333333333 0.50000000000000 24.305 > 1 14 Mg 0.33333333333333 0.33333333333333 0.50000000000000 24.305 > 1 15 Mg 0.66666666666667 0.33333333333333 0.50000000000000 24.305 > 1 16 Mg 0.00000000000000 0.66666666666667 0.50000000000000 24.305 > 1 17 Mg 0.33333333333333 0.66666666666667 0.50000000000000 24.305 > 1 18 Mg 0.66666666666667 0.66666666666667 0.50000000000000 24.305 > 1 19 Mg 0.16666666666667 0.16666666666667 0.00000000000000 24.305 > 19 20 Mg 0.50000000000000 0.16666666666667 0.00000000000000 24.305 > 19 21 Mg 0.83333333333333 0.16666666666667 0.00000000000000 24.305 > 19 22 Mg 0.16666666666667 0.50000000000000 0.00000000000000 24.305 > 19 23 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 19 24 Mg 0.83333333333333 0.50000000000000 0.00000000000000 24.305 > 19 25 Mg 0.16666666666667 0.83333333333333 0.00000000000000 24.305 > 19 26 Mg 0.50000000000000 0.83333333333333 0.00000000000000 24.305 > 19 27 Mg 0.83333333333333 0.83333333333333 0.00000000000000 24.305 > 19 28 Mg 0.16666666666667 0.16666666666667 0.50000000000000 24.305 > 19 29 Mg 0.50000000000000 0.16666666666667 0.50000000000000 24.305 > 19 30 Mg 0.83333333333333 0.16666666666667 0.50000000000000 24.305 > 19 31 Mg 0.16666666666667 0.50000000000000 0.50000000000000 24.305 > 19 32 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 19 33 Mg 0.83333333333333 0.50000000000000 0.50000000000000 24.305 > 19 34 Mg 0.16666666666667 0.83333333333333 0.50000000000000 24.305 > 19 35 Mg 0.50000000000000 0.83333333333333 0.50000000000000 24.305 > 19 36 Mg 0.83333333333333 0.83333333333333 0.50000000000000 24.305 > 19 37 K 0.16666666666667 0.00000000000000 0.32448645700207 39.098 > 37 38 K 0.50000000000000 0.00000000000000 0.32448645700207 39.098 > 37 39 K 0.83333333333333 0.00000000000000 0.32448645700207 39.098 > 37 40 K 0.16666666666667 0.33333333333333 0.32448645700207 39.098 > 37 41 K 0.50000000000000 0.33333333333333 0.32448645700207 39.098 > 37 42 K 0.83333333333333 0.33333333333333 0.32448645700207 39.098 > 37 43 K 0.16666666666667 0.66666666666667 0.32448645700207 39.098 > 37 44 K 0.50000000000000 0.66666666666667 0.32448645700207 39.098 > 37 45 K 0.83333333333333 0.66666666666667 0.32448645700207 39.098 > 37 46 K 0.16666666666667 0.00000000000000 0.82448645700207 39.098 > 37 47 K 0.50000000000000 0.00000000000000 0.82448645700207 39.098 > 37 48 K 0.83333333333333 0.00000000000000 0.82448645700207 39.098 > 37 49 K 0.16666666666667 0.33333333333333 0.82448645700207 39.098 > 37 50 K 0.50000000000000 0.33333333333333 0.82448645700207 39.098 > 37 51 K 0.83333333333333 0.33333333333333 0.82448645700207 39.098 > 37 52 K 0.16666666666667 0.66666666666667 0.82448645700207 39.098 > 37 53 K 0.50000000000000 0.66666666666667 0.82448645700207 39.098 > 37 54 K 0.83333333333333 0.66666666666667 0.82448645700207 39.098 > 37 55 K 0.00000000000000 0.16666666666667 0.17551354299793 39.098 > 55 56 K 0.33333333333333 0.16666666666667 0.17551354299793 39.098 > 55 57 K 0.66666666666667 0.16666666666667 0.17551354299793 39.098 > 55 58 K 0.00000000000000 0.50000000000000 0.17551354299793 39.098 > 55 59 K 0.33333333333333 0.50000000000000 0.17551354299793 39.098 > 55 60 K 0.66666666666667 0.50000000000000 0.17551354299793 39.098 > 55 61 K 0.00000000000000 0.83333333333333 0.17551354299793 39.098 > 55 62 K 0.33333333333333 0.83333333333333 0.17551354299793 39.098 > 55 63 K 0.66666666666667 0.83333333333333 0.17551354299793 39.098 > 55 64 K 0.00000000000000 0.16666666666667 0.67551354299793 39.098 > 55 65 K 0.33333333333333 0.16666666666667 0.67551354299793 39.098 > 55 66 K 0.66666666666667 0.16666666666667 0.67551354299793 39.098 > 55 67 K 0.00000000000000 0.50000000000000 0.67551354299793 39.098 > 55 68 K 0.33333333333333 0.50000000000000 0.67551354299793 39.098 > 55 69 K 0.66666666666667 0.50000000000000 0.67551354299793 39.098 > 55 70 K 0.00000000000000 0.83333333333333 0.67551354299793 39.098 > 55 71 K 0.33333333333333 0.83333333333333 0.67551354299793 39.098 > 55 72 K 0.66666666666667 0.83333333333333 0.67551354299793 39.098 > 55 73 Sb 0.16666666666667 0.00000000000000 0.10090029271673 121.760 > 73 74 Sb 0.50000000000000 0.00000000000000 0.10090029271673 121.760 > 73 75 Sb 0.83333333333333 0.00000000000000 0.10090029271673 121.760 > 73 76 Sb 0.16666666666667 0.33333333333333 0.10090029271673 121.760 > 73 77 Sb 0.50000000000000 0.33333333333333 0.10090029271673 121.760 > 73 78 Sb 0.83333333333333 0.33333333333333 0.10090029271673 121.760 > 73 79 Sb 0.16666666666667 0.66666666666667 0.10090029271673 121.760 > 73 80 Sb 0.50000000000000 0.66666666666667 0.10090029271673 121.760 > 73 81 Sb 0.83333333333333 0.66666666666667 0.10090029271673 121.760 > 73 82 Sb 0.16666666666667 0.00000000000000 0.60090029271673 121.760 > 73 83 Sb 0.50000000000000 0.00000000000000 0.60090029271673 121.760 > 73 84 Sb 0.83333333333333 0.00000000000000 0.60090029271673 121.760 > 73 85 Sb 0.16666666666667 0.33333333333333 0.60090029271673 121.760 > 73 86 Sb 0.50000000000000 0.33333333333333 0.60090029271673 121.760 > 73 87 Sb 0.83333333333333 0.33333333333333 0.60090029271673 121.760 > 73 88 Sb 0.16666666666667 0.66666666666667 0.60090029271673 121.760 > 73 89 Sb 0.50000000000000 0.66666666666667 0.60090029271673 121.760 > 73 90 Sb 0.83333333333333 0.66666666666667 0.60090029271673 121.760 > 73 91 Sb 0.00000000000000 0.16666666666667 0.39909970728327 121.760 > 91 92 Sb 0.33333333333333 0.16666666666667 0.39909970728327 121.760 > 91 93 Sb 0.66666666666667 0.16666666666667 0.39909970728327 121.760 > 91 94 Sb 0.00000000000000 0.50000000000000 0.39909970728327 121.760 > 91 95 Sb 0.33333333333333 0.50000000000000 0.39909970728327 121.760 > 91 96 Sb 0.66666666666667 0.50000000000000 0.39909970728327 121.760 > 91 97 Sb 0.00000000000000 0.83333333333333 0.39909970728327 121.760 > 91 98 Sb 0.33333333333333 0.83333333333333 0.39909970728327 121.760 > 91 99 Sb 0.66666666666667 0.83333333333333 0.39909970728327 121.760 > 91 100 Sb 0.00000000000000 0.16666666666667 0.89909970728327 121.760 > 91 101 Sb 0.33333333333333 0.16666666666667 0.89909970728327 121.760 > 91 102 Sb 0.66666666666667 0.16666666666667 0.89909970728327 121.760 > 91 103 Sb 0.00000000000000 0.50000000000000 0.89909970728327 121.760 > 91 104 Sb 0.33333333333333 0.50000000000000 0.89909970728327 121.760 > 91 105 Sb 0.66666666666667 0.50000000000000 0.89909970728327 121.760 > 91 106 Sb 0.00000000000000 0.83333333333333 0.89909970728327 121.760 > 91 107 Sb 0.33333333333333 0.83333333333333 0.89909970728327 121.760 > 91 108 Sb 0.66666666666667 0.83333333333333 0.89909970728327 121.760 > 91----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 11.3755097 0.0000000 0.0000000 0.0000000 11.3755097 0.0000000 0.0000000 0.0000000 6.6307197-------------------------- Born effective charges -------------------------- 1 Mg 2.1435863 0.0000000 0.0000000 0.0000000 2.1435863 0.0000000 0.0000000 0.0000000 0.4533337 2 Mg 2.1435863 0.0000000 0.0000000 0.0000000 2.1435863 0.0000000 0.0000000 0.0000000 0.4533337 3 K 1.2546967 0.0000000 0.0000000 0.0000000 1.2546967 0.0000000 0.0000000 0.0000000 1.4178465 4 K 1.2546967 0.0000000 0.0000000 0.0000000 1.2546967 0.0000000 0.0000000 0.0000000 1.4178465 5 Sb -3.3982830 0.0000000 0.0000000 0.0000000 -3.3982830 0.0000000 0.0000000 0.0000000 -1.8711801 6 Sb -3.3982830 0.0000000 0.0000000 0.0000000 -3.3982830 0.0000000 0.0000000 0.0000000 -1.8711801----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz)Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 10 10 6 ]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: 0.72, Number of G-points: 295, Lambda: 0.24Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/84) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.167 ( 0.000 0.000 0.000) 0.000 2.167 ( -0.000 0.000 0.000) 0.000 2.891 ( -0.000 0.000 0.000) 0.000 2.891 ( 0.000 -0.000 0.000) 0.000 3.069 ( 0.000 0.000 0.000) 0.000 3.141 ( -0.000 0.000 -0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 3.211 ( -0.000 0.000 0.000) 0.000 3.423 ( -0.000 0.000 0.000) 0.000 5.711 ( -0.000 0.000 0.000) 0.000 5.711 ( 0.000 0.000 -0.000) 0.000 5.898 ( -0.000 0.000 0.000) 0.000 6.858 ( 0.000 0.000 0.000) 0.000 6.858 ( 0.000 0.000 -0.000) 0.000 7.884 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/84) =======================q-point: ( 0.10 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.340 ( 19.418 0.000 0.000) 19.418 0.484 ( 22.918 0.000 0.000) 22.918 0.792 ( 37.141 0.000 0.000) 37.141 2.173 ( 0.599 0.000 0.000) 0.599 2.311 ( 12.304 0.000 0.000) 12.304 2.883 ( -0.776 0.000 0.000) 0.776 2.981 ( -4.372 0.000 0.000) 4.372 2.982 ( -10.315 0.000 0.000) 10.315 3.117 ( -2.256 0.000 0.000) 2.256 3.246 ( 6.092 0.000 0.000) 6.092 3.259 ( 0.036 0.000 0.000) 0.036 3.486 ( 4.901 0.000 0.000) 4.901 5.749 ( 3.659 0.000 0.000) 3.659 5.857 ( -3.183 0.000 0.000) 3.183 6.751 ( 7.634 0.000 0.000) 7.634 6.826 ( -3.444 0.000 0.000) 3.444 6.838 ( -1.966 0.000 0.000) 1.966 7.821 ( -5.598 0.000 0.000) 5.598======================= Grid point 2 (3/84) =======================q-point: ( 0.20 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.797 ( 23.475 0.000 0.000) 23.475 0.948 ( 21.423 0.000 0.000) 21.423 1.523 ( 32.296 0.000 0.000) 32.296 2.188 ( 0.668 0.000 0.000) 0.668 2.579 ( 10.410 0.000 0.000) 10.410 2.775 ( -8.866 0.000 0.000) 8.866 2.860 ( -1.411 0.000 0.000) 1.411 2.948 ( 2.993 0.000 0.000) 2.993 3.049 ( -4.203 0.000 0.000) 4.203 3.223 ( -3.100 0.000 0.000) 3.100 3.359 ( 4.404 0.000 0.000) 4.404 3.580 ( 3.650 0.000 0.000) 3.650 5.793 ( -2.542 0.000 0.000) 2.542 5.858 ( 6.603 0.000 0.000) 6.603 6.696 ( -9.258 0.000 0.000) 9.258 6.777 ( -3.868 0.000 0.000) 3.868 6.936 ( 9.257 0.000 0.000) 9.257 7.684 ( -6.735 0.000 0.000) 6.735======================= Grid point 3 (4/84) =======================q-point: ( 0.30 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.281 ( 22.269 0.000 0.000) 22.269 1.369 ( 18.931 0.000 0.000) 18.931 2.069 ( 16.949 0.000 0.000) 16.949 2.192 ( -0.595 0.000 0.000) 0.595 2.666 ( 0.990 0.000 0.000) 0.990 2.684 ( 1.662 0.000 0.000) 1.662 2.827 ( -1.639 0.000 0.000) 1.639 2.949 ( -5.165 0.000 0.000) 5.165 3.126 ( 11.348 0.000 0.000) 11.348 3.139 ( -4.791 0.000 0.000) 4.791 3.422 ( 1.714 0.000 0.000) 1.714 3.633 ( 1.326 0.000 0.000) 1.326 5.764 ( -0.021 0.000 0.000) 0.021 6.016 ( 8.373 0.000 0.000) 8.373 6.450 ( -13.653 0.000 0.000) 13.653 6.677 ( -5.648 0.000 0.000) 5.648 7.114 ( 7.599 0.000 0.000) 7.599 7.558 ( -5.323 0.000 0.000) 5.323======================= Grid point 4 (5/84) =======================q-point: ( 0.40 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.698 ( 17.263 0.000 0.000) 17.263 1.728 ( 15.284 0.000 0.000) 15.284 2.145 ( -4.352 0.000 0.000) 4.352 2.159 ( -4.624 0.000 0.000) 4.624 2.725 ( 3.004 0.000 0.000) 3.004 2.798 ( -1.003 0.000 0.000) 1.003 2.833 ( 8.031 0.000 0.000) 8.031 2.849 ( -3.998 0.000 0.000) 3.998 3.059 ( 0.096 0.000 0.000) 0.096 3.294 ( 1.815 0.000 0.000) 1.815 3.461 ( 3.979 0.000 0.000) 3.979 3.632 ( -1.443 0.000 0.000) 1.443 5.803 ( 4.047 0.000 0.000) 4.047 6.166 ( -12.818 0.000 0.000) 12.818 6.198 ( 8.894 0.000 0.000) 8.894 6.543 ( -7.218 0.000 0.000) 7.218 7.251 ( 5.624 0.000 0.000) 5.624 7.455 ( -4.752 0.000 0.000) 4.752======================= Grid point 5 (6/84) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.991 ( -11.001 0.000 0.000) 11.001 1.991 ( 11.001 0.000 0.000) 11.001 1.996 ( -10.158 0.000 0.000) 10.158 1.996 ( 10.158 0.000 0.000) 10.158 2.795 ( -1.077 0.000 0.000) 1.077 2.795 ( 1.077 0.000 0.000) 1.077 2.814 ( -5.024 0.000 0.000) 5.024 2.814 ( 5.024 0.000 0.000) 5.024 3.205 ( -8.431 0.000 0.000) 8.431 3.205 ( 8.431 0.000 0.000) 8.431 3.569 ( -4.633 0.000 0.000) 4.633 3.569 ( 4.633 0.000 0.000) 4.633 5.938 ( -8.840 0.000 0.000) 8.840 5.938 ( 8.840 0.000 0.000) 8.840 6.379 ( -8.397 0.000 0.000) 8.397 6.379 ( 8.397 0.000 0.000) 8.397 7.357 ( -4.774 0.000 0.000) 4.774 7.357 ( 4.774 0.000 0.000) 4.774======================= Grid point 12 (7/84) =======================q-point: ( 0.10 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.475 ( 13.157 13.157 0.000) 18.606 0.666 ( 15.784 15.784 0.000) 22.322 1.108 ( 24.910 24.910 0.000) 35.228 2.274 ( 4.941 4.941 0.000) 6.987 2.355 ( 7.511 7.511 0.000) 10.622 2.842 ( -1.901 -1.901 0.000) 2.689 2.905 ( -4.557 -4.557 0.000) 6.445 2.925 ( -5.692 -5.692 0.000) 8.050 3.192 ( 2.326 2.326 0.000) 3.289 3.239 ( 1.547 1.547 0.000) 2.188 3.248 ( -1.442 -1.442 0.000) 2.039 3.541 ( 3.931 3.931 0.000) 5.560 5.487 ( -5.424 -5.424 0.000) 7.671 6.103 ( 4.218 4.218 0.000) 5.965 6.736 ( -5.831 -5.831 0.000) 8.246 6.827 ( 7.549 7.549 0.000) 10.675 6.863 ( -0.598 -0.598 0.000) 0.846 7.770 ( -4.349 -4.349 0.000) 6.151======================= Grid point 13 (8/84) =======================q-point: ( 0.20 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.847 ( 21.036 5.868 0.000) 21.839 1.046 ( 19.301 9.151 0.000) 21.361 1.669 ( 26.607 12.801 0.000) 29.526 2.314 ( 0.718 10.794 0.000) 10.818 2.588 ( 9.505 1.016 0.000) 9.559 2.765 ( -6.132 -0.238 0.000) 6.136 2.838 ( -1.052 -2.042 0.000) 2.297 2.854 ( 1.552 -5.649 0.000) 5.858 3.155 ( -2.887 6.571 0.000) 7.177 3.200 ( -3.011 -2.121 0.000) 3.683 3.335 ( 4.783 -2.069 0.000) 5.212 3.610 ( 2.335 2.210 0.000) 3.215 5.479 ( 2.791 -11.984 0.000) 12.305 6.113 ( -0.862 6.621 0.000) 6.677 6.583 ( -9.118 -8.221 0.000) 12.277 6.795 ( -5.875 -1.128 0.000) 5.983 7.020 ( 9.857 8.151 0.000) 12.791 7.672 ( -4.398 -0.733 0.000) 4.459======================= Grid point 14 (9/84) =======================q-point: ( 0.30 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.298 ( 21.323 2.463 0.000) 21.465 1.439 ( 18.023 6.412 0.000) 19.129 2.117 ( 13.252 4.247 0.000) 13.916 2.307 ( -1.752 9.986 0.000) 10.139 2.672 ( 1.411 -0.838 0.000) 1.641 2.691 ( 1.026 2.328 0.000) 2.544 2.833 ( 0.725 1.037 0.000) 1.265 2.934 ( 0.175 -1.555 0.000) 1.564 3.128 ( -3.708 -1.209 0.000) 3.900 3.164 ( 6.474 3.099 0.000) 7.177 3.409 ( 2.138 -0.991 0.000) 2.357 3.635 ( 0.087 0.108 0.000) 0.138 5.562 ( 4.804 -11.708 0.000) 12.655 6.115 ( 1.538 2.141 0.000) 2.636 6.353 ( -12.695 -8.296 0.000) 15.165 6.641 ( -8.280 -4.334 0.000) 9.346 7.211 ( 8.179 9.167 0.000) 12.285 7.597 ( -2.983 3.669 0.000) 4.729======================= Grid point 15 (10/84) =======================q-point: ( 0.40 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.706 ( 17.290 1.391 0.000) 17.346 1.784 ( 14.880 5.142 0.000) 15.743 2.178 ( -4.539 1.893 0.000) 4.918 2.228 ( -6.008 6.951 0.000) 9.188 2.722 ( 3.610 0.203 0.000) 3.616 2.750 ( 1.495 -2.142 0.000) 2.612 2.868 ( -4.078 1.418 0.000) 4.317 2.895 ( 1.983 3.428 0.000) 3.960 3.096 ( 3.879 3.562 0.000) 5.266 3.316 ( 3.536 1.885 0.000) 4.006 3.440 ( 2.739 -1.705 0.000) 3.226 3.614 ( -2.161 -1.736 0.000) 2.772 5.678 ( 6.554 -9.352 0.000) 11.420 6.081 ( -12.663 -7.535 0.000) 14.735 6.182 ( 4.829 -3.618 0.000) 6.034 6.468 ( -8.149 -7.121 0.000) 10.822 7.357 ( 5.869 9.729 0.000) 11.362 7.536 ( -3.144 7.146 0.000) 7.807======================= Grid point 16 (11/84) =======================q-point: (-0.50 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.999 ( -8.819 1.852 0.000) 9.011 1.999 ( 8.819 1.852 0.000) 9.011 2.060 ( -8.095 4.974 0.000) 9.501 2.060 ( 8.095 4.974 0.000) 9.501 2.774 ( -0.829 -1.217 0.000) 1.472 2.774 ( 0.829 -1.217 0.000) 1.472 2.842 ( -3.574 2.026 0.000) 4.108 2.842 ( 3.574 2.026 0.000) 4.108 3.254 ( -7.329 4.486 0.000) 8.593 3.254 ( 7.329 4.486 0.000) 8.593 3.541 ( -4.819 -2.621 0.000) 5.485 3.541 ( 4.819 -2.621 0.000) 5.485 5.846 ( -9.715 -7.784 0.000) 12.449 5.846 ( 9.715 -7.784 0.000) 12.449 6.308 ( -7.038 -7.067 0.000) 9.974 6.308 ( 7.038 -7.067 0.000) 9.974 7.460 ( -4.178 9.199 0.000) 10.103 7.460 ( 4.178 9.199 0.000) 10.103======================= Grid point 24 (12/84) =======================q-point: ( 0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 124Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.064 ( 14.563 14.563 0.000) 20.595 1.301 ( 14.476 14.476 0.000) 20.473 1.983 ( 15.327 15.327 0.000) 21.675 2.542 ( 7.373 7.373 0.000) 10.427 2.635 ( 3.261 3.261 0.000) 4.611 2.762 ( -0.642 -0.642 0.000) 0.909 2.775 ( -1.049 -1.049 0.000) 1.483 2.801 ( 1.504 1.504 0.000) 2.127 3.142 ( -3.205 -3.205 0.000) 4.532 3.243 ( -1.143 -1.143 0.000) 1.616 3.320 ( 3.673 3.673 0.000) 5.195 3.644 ( 0.618 0.618 0.000) 0.874 5.347 ( -1.407 -1.407 0.000) 1.990 6.128 ( -3.173 -3.173 0.000) 4.487 6.384 ( -10.772 -10.772 0.000) 15.234 6.696 ( -8.220 -8.220 0.000) 11.624 7.238 ( 11.345 11.345 0.000) 16.045 7.672 ( 0.926 0.926 0.000) 1.310======================= Grid point 25 (13/84) =======================q-point: ( 0.30 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.414 ( 18.006 8.889 0.000) 20.080 1.618 ( 15.399 10.318 0.000) 18.536 2.223 ( 6.307 5.366 0.000) 8.281 2.537 ( -5.951 9.056 0.000) 10.837 2.675 ( 3.367 2.896 0.000) 4.441 2.739 ( -1.279 1.574 0.000) 2.028 2.890 ( 5.848 -2.204 0.000) 6.250 2.903 ( 6.331 5.925 0.000) 8.671 3.090 ( -0.354 -1.746 0.000) 1.782 3.209 ( 0.893 -0.068 0.000) 0.895 3.410 ( 3.468 2.036 0.000) 4.021 3.629 ( -2.066 -0.968 0.000) 2.281 5.381 ( 3.892 -5.374 0.000) 6.636 6.050 ( -3.241 -7.113 0.000) 7.816 6.140 ( -12.395 -11.592 0.000) 16.971 6.484 ( -11.215 -10.392 0.000) 15.290 7.455 ( 9.134 12.848 0.000) 15.764 7.701 ( 1.450 5.890 0.000) 6.066======================= Grid point 26 (14/84) =======================q-point: ( 0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 208Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.779 ( 16.373 5.922 0.000) 17.412 1.923 ( 13.560 7.695 0.000) 15.591 2.241 ( -3.937 4.177 0.000) 5.740 2.382 ( -8.555 6.525 0.000) 10.759 2.727 ( 0.340 -0.024 0.000) 0.341 2.753 ( 3.377 3.246 0.000) 4.684 2.898 ( -2.820 1.443 0.000) 3.167 2.944 ( -1.816 0.813 0.000) 1.990 3.210 ( 9.598 7.406 0.000) 12.123 3.315 ( 7.263 -3.543 0.000) 8.081 3.446 ( -0.259 3.665 0.000) 3.674 3.563 ( -4.042 -3.025 0.000) 5.049 5.491 ( 6.581 -7.853 0.000) 10.246 5.882 ( -11.943 -10.950 0.000) 16.203 6.022 ( 0.958 -10.928 0.000) 10.970 6.260 ( -9.744 -12.270 0.000) 15.668 7.610 ( 5.675 13.226 0.000) 14.392 7.719 ( -0.006 9.622 0.000) 9.622======================= Grid point 27 (15/84) =======================q-point: (-0.50 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.071 ( -10.708 5.099 0.000) 11.860 2.071 ( 10.708 5.099 0.000) 11.860 2.184 ( -10.118 6.258 0.000) 11.897 2.184 ( 10.118 6.258 0.000) 11.897 2.760 ( -2.366 0.259 0.000) 2.380 2.760 ( 2.366 0.259 0.000) 2.380 2.890 ( -2.534 2.358 0.000) 3.462 2.890 ( 2.534 2.358 0.000) 3.462 3.377 ( -5.181 6.755 0.000) 8.513 3.377 ( 5.181 6.755 0.000) 8.513 3.464 ( -5.279 -4.505 0.000) 6.940 3.464 ( 5.279 -4.505 0.000) 6.940 5.657 ( -9.448 -9.607 0.000) 13.475 5.657 ( 9.448 -9.607 0.000) 13.475 6.094 ( -5.903 -12.771 0.000) 14.070 6.094 ( 5.903 -12.771 0.000) 14.070 7.694 ( -2.493 12.135 0.000) 12.388 7.694 ( 2.493 12.135 0.000) 12.388======================= Grid point 36 (16/84) =======================q-point: ( 0.30 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.654 ( 13.541 13.541 0.000) 19.150 1.851 ( 11.631 11.631 0.000) 16.448 2.321 ( 3.619 3.619 0.000) 5.118 2.568 ( -3.216 -3.216 0.000) 4.548 2.755 ( -0.032 -0.032 0.000) 0.046 2.840 ( 6.364 6.364 0.000) 9.001 2.871 ( 2.688 2.688 0.000) 3.801 2.958 ( -1.917 -1.917 0.000) 2.712 3.167 ( -2.390 -2.390 0.000) 3.381 3.170 ( 10.110 10.110 0.000) 14.298 3.485 ( 4.140 4.140 0.000) 5.854 3.585 ( -3.349 -3.349 0.000) 4.736 5.328 ( -0.210 -0.210 0.000) 0.298 5.883 ( -7.492 -7.492 0.000) 10.595 5.888 ( -12.234 -12.234 0.000) 17.301 6.236 ( -12.699 -12.699 0.000) 17.960 7.701 ( 10.127 10.127 0.000) 14.322 7.822 ( 5.315 5.315 0.000) 7.517======================= Grid point 37 (17/84) =======================q-point: ( 0.40 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.949 ( 14.037 10.029 0.000) 17.252 2.088 ( 10.777 7.757 0.000) 13.278 2.348 ( -2.043 5.741 0.000) 6.094 2.460 ( -6.795 0.802 0.000) 6.842 2.745 ( 0.091 1.536 0.000) 1.539 2.863 ( -0.801 6.599 0.000) 6.648 2.927 ( -0.405 -2.092 0.000) 2.131 2.934 ( -0.749 2.232 0.000) 2.355 3.201 ( 6.050 -6.769 0.000) 9.079 3.387 ( 8.732 8.400 0.000) 12.116 3.492 ( -5.025 -3.348 0.000) 6.038 3.552 ( 1.718 5.571 0.000) 5.830 5.360 ( 3.196 -4.818 0.000) 5.782 5.647 ( -10.488 -11.134 0.000) 15.296 5.779 ( -1.914 -11.134 0.000) 11.297 5.985 ( -10.701 -13.426 0.000) 17.169 7.864 ( 5.463 10.540 0.000) 11.872 7.909 ( 2.776 8.167 0.000) 8.626======================= Grid point 38 (18/84) =======================q-point: (-0.50 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.209 ( -9.897 7.950 0.000) 12.695 2.209 ( 9.897 7.950 0.000) 12.695 2.297 ( -8.435 4.201 0.000) 9.423 2.297 ( 8.435 4.201 0.000) 9.423 2.794 ( -4.198 2.906 0.000) 5.106 2.794 ( 4.198 2.906 0.000) 5.106 2.927 ( -0.029 0.927 0.000) 0.927 2.927 ( 0.029 0.927 0.000) 0.927 3.346 ( -6.968 -5.929 0.000) 9.149 3.346 ( 6.968 -5.929 0.000) 9.149 3.537 ( -3.523 7.555 0.000) 8.336 3.537 ( 3.523 7.555 0.000) 8.336 5.464 ( -6.939 -8.660 0.000) 11.097 5.464 ( 6.939 -8.660 0.000) 11.097 5.814 ( -5.234 -13.141 0.000) 14.145 5.814 ( 5.234 -13.141 0.000) 14.145 7.930 ( -0.930 9.927 0.000) 9.971 7.930 ( 0.930 9.927 0.000) 9.971======================= Grid point 48 (19/84) =======================q-point: ( 0.40 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 124Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.176 ( 11.222 11.222 0.000) 15.871 2.237 ( 6.435 6.435 0.000) 9.100 2.433 ( -2.835 -2.835 0.000) 4.009 2.448 ( 2.367 2.367 0.000) 3.348 2.770 ( 0.769 0.769 0.000) 1.088 2.902 ( 1.056 1.056 0.000) 1.493 2.925 ( -1.353 -1.353 0.000) 1.913 3.040 ( 3.116 3.116 0.000) 4.406 3.062 ( -1.428 -1.428 0.000) 2.020 3.368 ( -6.135 -6.135 0.000) 8.676 3.582 ( 7.129 7.129 0.000) 10.082 3.653 ( 3.588 3.588 0.000) 5.074 5.292 ( -1.440 -1.440 0.000) 2.036 5.439 ( -8.453 -8.453 0.000) 11.954 5.603 ( -5.065 -5.065 0.000) 7.163 5.731 ( -10.260 -10.260 0.000) 14.510 8.033 ( 5.482 5.482 0.000) 7.753 8.044 ( 4.560 4.560 0.000) 6.448======================= Grid point 49 (20/84) =======================q-point: (-0.50 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.353 ( -4.490 1.820 0.000) 4.845 2.353 ( 4.490 1.820 0.000) 4.845 2.386 ( -7.617 7.841 0.000) 10.932 2.386 ( 7.617 7.841 0.000) 10.932 2.835 ( -5.522 -1.014 0.000) 5.614 2.835 ( 5.522 -1.014 0.000) 5.614 2.958 ( -3.482 3.974 0.000) 5.284 2.958 ( 3.482 3.974 0.000) 5.284 3.219 ( -7.916 -6.203 0.000) 10.056 3.219 ( 7.916 -6.203 0.000) 10.056 3.678 ( -1.629 5.421 0.000) 5.661 3.678 ( 1.629 5.421 0.000) 5.661 5.311 ( -3.512 -5.547 0.000) 6.565 5.311 ( 3.512 -5.547 0.000) 6.565 5.584 ( -3.342 -8.198 0.000) 8.853 5.584 ( 3.342 -8.198 0.000) 8.853 8.091 ( -0.165 5.345 0.000) 5.347 8.091 ( 0.165 5.345 0.000) 5.347======================= Grid point 65 (21/84) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.368 ( 0.000 0.000 0.000) 0.000 2.368 ( 0.000 0.000 0.000) 0.000 2.491 ( 0.000 0.000 0.000) 0.000 2.491 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 3.062 ( -0.000 -0.000 0.000) 0.000 3.062 ( 0.000 0.000 0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 3.739 ( 0.000 0.000 0.000) 0.000 3.739 ( 0.000 0.000 0.000) 0.000 5.251 ( 0.000 0.000 0.000) 0.000 5.251 ( 0.000 0.000 0.000) 0.000 5.496 ( 0.000 0.000 0.000) 0.000 5.496 ( 0.000 0.000 0.000) 0.000 8.147 ( 0.000 0.000 0.000) 0.000 8.147 ( 0.000 0.000 0.000) 0.000======================= Grid point 121 (22/84) =======================q-point: ( 0.00 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.371 ( -0.000 0.000 17.051) 17.051 0.371 ( -0.000 0.000 17.051) 17.051 0.674 ( 0.000 0.000 32.043) 32.043 2.133 ( 0.000 0.000 -3.144) 3.144 2.133 ( 0.000 0.000 -3.144) 3.144 2.868 ( 0.000 0.000 -1.809) 1.809 2.868 ( -0.000 -0.000 -1.809) 1.809 3.093 ( 0.000 0.000 -10.818) 10.818 3.171 ( -0.000 -0.000 2.405) 2.405 3.171 ( 0.000 0.000 2.405) 2.405 3.418 ( 0.000 0.000 -0.422) 0.422 3.880 ( 0.000 -0.000 2.591) 2.591 5.712 ( 0.000 0.000 0.110) 0.110 5.712 ( 0.000 0.000 0.110) 0.110 5.898 ( 0.000 0.000 0.030) 0.030 6.857 ( 0.000 0.000 -0.121) 0.121 6.857 ( -0.000 0.000 -0.121) 0.121 7.939 ( 0.000 -0.000 -0.083) 0.083======================= Grid point 122 (23/84) =======================q-point: ( 0.10 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.549 ( 9.969 0.000 16.039) 18.884 0.602 ( 17.689 0.000 9.761) 20.204 0.973 ( 27.440 0.000 15.039) 31.291 2.143 ( 0.934 0.000 -2.814) 2.965 2.279 ( 12.032 0.000 -2.946) 12.388 2.857 ( -1.059 0.000 -2.039) 2.297 2.890 ( -0.893 0.000 -3.242) 3.363 2.970 ( -8.018 0.000 -5.914) 9.964 3.132 ( -1.360 0.000 -0.858) 1.608 3.148 ( -2.175 0.000 2.443) 3.271 3.453 ( 2.131 0.000 -0.632) 2.222 3.574 ( -4.064 0.000 13.483) 14.082 5.751 ( 3.651 0.000 0.102) 3.653 5.838 ( -2.106 0.000 -1.675) 2.691 6.471 ( 25.773 0.000 -17.873) 31.363 6.828 ( -3.153 0.000 0.119) 3.155 6.836 ( -1.948 0.000 -0.105) 1.951 7.852 ( -6.167 0.000 1.902) 6.454======================= Grid point 123 (24/84) =======================q-point: ( 0.20 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.850 ( 18.619 0.000 5.999) 19.561 0.999 ( 19.492 0.000 4.628) 20.034 1.580 ( 27.585 0.000 3.768) 27.842 2.167 ( 1.229 0.000 -1.916) 2.277 2.520 ( 8.464 0.000 -4.091) 9.401 2.812 ( -4.720 0.000 2.806) 5.491 2.825 ( -1.875 0.000 -2.635) 3.234 2.908 ( 3.155 0.000 -3.981) 5.079 3.082 ( -4.058 0.000 2.530) 4.782 3.118 ( -0.619 0.000 -4.266) 4.311 3.490 ( 1.858 0.000 2.728) 3.301 3.591 ( 2.478 0.000 4.833) 5.432 5.789 ( -2.133 0.000 -0.339) 2.160 5.859 ( 6.593 0.000 0.084) 6.593 6.699 ( -8.825 0.000 0.131) 8.826 6.776 ( -3.841 0.000 -0.062) 3.842 6.837 ( 12.341 0.000 -8.342) 14.896 7.721 ( -6.017 0.000 3.162) 6.797======================= Grid point 124 (25/84) =======================q-point: ( 0.30 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.269 ( 20.408 0.000 -0.303) 20.410 1.392 ( 17.896 0.000 2.026) 18.011 2.010 ( 11.347 0.000 -6.235) 12.947 2.183 ( -0.108 0.000 -0.821) 0.828 2.660 ( 7.270 0.000 0.812) 7.316 2.740 ( -0.773 0.000 4.050) 4.123 2.784 ( -1.831 0.000 -3.128) 3.625 2.984 ( -5.157 0.000 2.484) 5.724 3.007 ( 1.132 0.000 -6.940) 7.032 3.154 ( 6.796 0.000 0.430) 6.809 3.529 ( 1.555 0.000 4.757) 5.005 3.633 ( 1.258 0.000 2.016) 2.376 5.763 ( -0.048 0.000 -0.069) 0.085 6.017 ( 8.365 0.000 0.067) 8.365 6.455 ( -13.673 0.000 0.416) 13.679 6.677 ( -5.624 0.000 -0.014) 5.624 7.058 ( 9.088 0.000 -5.011) 10.378 7.607 ( -5.078 0.000 4.300) 6.654======================= Grid point 125 (26/84) =======================q-point: ( 0.40 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.660 ( 16.444 0.000 -3.034) 16.721 1.734 ( 14.717 0.000 0.538) 14.726 2.073 ( -2.982 0.000 -7.579) 8.144 2.143 ( -4.261 0.000 -0.245) 4.268 2.700 ( 1.029 0.000 -1.431) 1.763 2.762 ( 0.037 0.000 -2.384) 2.385 2.832 ( -0.222 0.000 -2.638) 2.648 2.877 ( -4.852 0.000 1.748) 5.158 3.063 ( 8.975 0.000 3.175) 9.520 3.296 ( 3.741 0.000 -0.224) 3.748 3.554 ( 1.356 0.000 6.522) 6.661 3.639 ( -0.723 0.000 1.216) 1.415 5.801 ( 4.032 0.000 -0.164) 4.035 6.169 ( -12.970 0.000 0.255) 12.972 6.199 ( 8.889 0.000 0.056) 8.889 6.543 ( -7.202 0.000 0.024) 7.202 7.226 ( 7.347 0.000 -2.120) 7.647 7.497 ( -5.665 0.000 3.714) 6.774======================= Grid point 126 (27/84) =======================q-point: (-0.50 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.936 ( -9.918 0.000 -4.821) 11.028 1.936 ( 9.918 0.000 -4.821) 11.028 1.994 ( -10.008 0.000 -0.128) 10.009 1.994 ( 10.008 0.000 -0.128) 10.009 2.758 ( -4.257 0.000 -4.105) 5.914 2.758 ( 4.257 0.000 -4.105) 5.914 2.794 ( -2.938 0.000 -0.175) 2.943 2.794 ( 2.938 0.000 -0.175) 2.943 3.259 ( -6.893 0.000 3.555) 7.756 3.259 ( 6.893 0.000 3.555) 7.756 3.601 ( -2.676 0.000 3.171) 4.149 3.601 ( 2.676 0.000 3.171) 4.149 5.937 ( -8.980 0.000 -0.045) 8.980 5.937 ( 8.980 0.000 -0.045) 8.980 6.380 ( -8.389 0.000 0.045) 8.389 6.380 ( 8.389 0.000 0.045) 8.389 7.370 ( -6.523 0.000 1.187) 6.630 7.370 ( 6.523 0.000 1.187) 6.630======================= Grid point 133 (28/84) =======================q-point: ( 0.10 0.10 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.637 ( 8.261 8.261 13.469) 17.830 0.780 ( 14.148 14.148 9.748) 22.256 1.195 ( 20.035 20.035 7.192) 29.232 2.239 ( 4.755 4.755 -3.353) 7.514 2.330 ( 7.648 7.648 -2.027) 11.004 2.844 ( -0.900 -0.900 0.216) 1.291 2.883 ( -1.976 -1.976 -2.351) 3.652 2.900 ( -4.747 -4.747 -3.189) 7.432 3.059 ( -2.651 -2.651 -4.367) 5.755 3.202 ( 1.628 1.628 0.910) 2.476 3.467 ( 0.352 0.352 2.889) 2.931 3.560 ( 0.561 0.561 7.138) 7.182 5.503 ( -5.182 -5.182 1.393) 7.460 6.088 ( 3.969 3.969 -1.323) 5.766 6.648 ( 14.207 14.207 -13.820) 24.386 6.735 ( -5.818 -5.818 -0.106) 8.229 6.867 ( -0.443 -0.443 0.253) 0.675 7.801 ( -4.185 -4.185 2.351) 6.369======================= Grid point 134 (29/84) =======================q-point: ( 0.20 0.10 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.904 ( 16.895 5.916 5.941) 18.861 1.118 ( 17.407 10.136 6.204) 21.077 1.676 ( 22.991 9.141 -0.292) 24.743 2.289 ( 1.387 9.957 -2.437) 10.345 2.543 ( 8.852 2.647 -2.834) 9.664 2.790 ( -4.470 -1.205 1.770) 4.956 2.829 ( -1.631 -0.418 -0.392) 1.729 2.874 ( 3.597 -2.771 0.376) 4.556 3.019 ( -1.798 -3.066 -6.207) 7.153 3.205 ( -1.313 5.259 -0.172) 5.423 3.480 ( 1.387 -1.629 6.067) 6.433 3.594 ( 1.767 0.541 0.704) 1.978 5.494 ( 2.599 -11.475 1.294) 11.837 6.098 ( -0.633 6.264 -1.276) 6.424 6.583 ( -8.993 -8.316 0.029) 12.249 6.798 ( -5.790 -0.970 0.160) 5.873 6.934 ( 12.070 9.133 -7.470) 16.879 7.712 ( -3.769 -0.400 3.506) 5.163======================= Grid point 135 (30/84) =======================q-point: ( 0.30 0.10 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.293 ( 19.233 3.202 0.351) 19.501 1.480 ( 16.911 7.545 3.331) 18.815 2.038 ( 9.854 2.928 -7.302) 12.609 2.294 ( -1.231 9.338 -1.401) 9.523 2.682 ( 1.046 1.123 -0.586) 1.643 2.726 ( 4.192 0.309 4.773) 6.360 2.805 ( -0.600 1.541 -2.368) 2.888 2.970 ( -1.423 -1.340 2.085) 2.858 3.002 ( 3.106 -0.495 -5.409) 6.257 3.197 ( 3.080 3.944 0.079) 5.005 3.515 ( 1.502 -1.680 6.323) 6.712 3.619 ( 0.628 -0.969 -0.319) 1.198 5.572 ( 4.496 -11.331 0.818) 12.218 6.105 ( 1.762 1.806 -0.833) 2.657 6.355 ( -12.645 -8.431 0.200) 15.200 6.643 ( -8.247 -4.199 0.225) 9.257 7.157 ( 9.437 9.336 -4.773) 14.107 7.645 ( -2.998 3.605 4.228) 6.313======================= Grid point 136 (31/84) =======================q-point: ( 0.40 0.10 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.669 ( 16.245 1.795 -2.631) 16.554 1.806 ( 14.039 6.086 1.540) 15.379 2.094 ( -2.891 2.069 -7.388) 8.198 2.228 ( -5.488 7.284 -0.043) 9.121 2.676 ( 1.629 -1.312 -2.007) 2.899 2.782 ( 0.661 0.941 -0.158) 1.161 2.823 ( -2.009 0.113 -3.069) 3.670 2.916 ( -4.148 2.652 0.929) 5.010 3.104 ( 9.760 3.798 2.409) 10.747 3.309 ( 4.159 1.311 -0.725) 4.420 3.536 ( 0.910 -1.781 6.986) 7.266 3.617 ( -1.004 -1.990 0.543) 2.294 5.681 ( 6.325 -9.104 0.279) 11.089 6.082 ( -12.603 -7.609 0.093) 14.722 6.179 ( 4.954 -3.813 -0.310) 6.259 6.471 ( -8.171 -6.972 0.268) 10.744 7.331 ( 7.413 9.565 -2.248) 12.308 7.573 ( -4.167 6.757 3.281) 8.590======================= Grid point 137 (32/84) =======================q-point: (-0.50 0.10 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.946 ( -9.486 1.723 -4.672) 10.713 1.946 ( 9.486 1.723 -4.672) 10.713 2.066 ( -9.265 5.875 0.562) 10.985 2.066 ( 9.265 5.875 0.562) 10.985 2.744 ( -4.247 -0.607 -2.842) 5.146 2.744 ( 4.247 -0.607 -2.842) 5.146 2.826 ( -3.583 2.320 -0.813) 4.345 2.826 ( 3.583 2.320 -0.813) 4.345 3.289 ( -5.997 2.902 2.258) 7.035 3.289 ( 5.997 2.902 2.258) 7.035 3.576 ( -2.620 -2.360 3.375) 4.881 3.576 ( 2.620 -2.360 3.375) 4.881 5.847 ( -9.694 -7.723 0.050) 12.394 5.847 ( 9.694 -7.723 0.050) 12.394 6.309 ( -7.217 -7.039 0.081) 10.082 6.309 ( 7.217 -7.039 0.081) 10.082 7.469 ( -5.822 8.804 0.763) 10.582 7.469 ( 5.822 8.804 0.763) 10.582======================= Grid point 145 (33/84) =======================q-point: ( 0.20 0.20 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.108 ( 13.246 13.246 4.223) 19.202 1.375 ( 13.814 13.814 6.666) 20.642 1.921 ( 12.556 12.556 -6.015) 18.747 2.477 ( 5.794 5.794 -5.377) 9.800 2.655 ( 7.849 7.849 1.316) 11.178 2.746 ( -3.279 -3.279 0.511) 4.666 2.833 ( 0.943 0.943 4.674) 4.861 2.835 ( 1.139 1.139 1.955) 2.533 2.967 ( -1.636 -1.636 -8.915) 9.210 3.305 ( 3.159 3.159 -1.504) 4.714 3.428 ( -1.994 -1.994 9.370) 9.785 3.607 ( 0.350 0.350 -2.902) 2.944 5.365 ( -1.551 -1.551 1.560) 2.692 6.113 ( -2.948 -2.948 -1.340) 4.379 6.383 ( -10.742 -10.742 -0.015) 15.191 6.699 ( -8.246 -8.246 0.250) 11.664 7.171 ( 12.138 12.138 -5.860) 18.138 7.720 ( 1.139 1.139 4.113) 4.418======================= Grid point 146 (34/84) =======================q-point: ( 0.30 0.20 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.425 ( 16.308 9.389 1.332) 18.865 1.674 ( 14.490 10.501 4.910) 18.556 2.126 ( 6.045 5.051 -8.436) 11.542 2.507 ( -2.511 9.452 -3.391) 10.351 2.665 ( -2.636 -1.906 0.193) 3.259 2.789 ( 1.961 4.525 3.779) 6.213 2.852 ( 1.416 2.223 -4.763) 5.444 2.941 ( 5.516 -0.886 4.267) 7.030 3.004 ( 7.153 2.415 -2.815) 8.058 3.298 ( -1.213 4.789 1.691) 5.222 3.453 ( 2.703 -3.675 5.421) 7.085 3.600 ( -0.986 -0.993 -2.500) 2.865 5.393 ( 3.534 -5.485 1.042) 6.608 6.040 ( -2.957 -6.816 -0.797) 7.473 6.141 ( -12.366 -11.634 0.048) 16.978 6.487 ( -11.183 -10.472 0.260) 15.323 7.404 ( 9.937 12.969 -4.512) 16.950 7.747 ( 1.005 5.639 3.946) 6.956======================= Grid point 147 (35/84) =======================q-point: ( 0.40 0.20 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.755 ( 14.815 6.547 -1.658) 16.282 1.961 ( 12.640 8.205 3.110) 15.387 2.160 ( -2.509 4.265 -7.046) 8.610 2.393 ( -7.744 7.190 0.841) 10.600 2.664 ( 2.456 0.354 -2.950) 3.855 2.808 ( 0.596 2.359 1.904) 3.090 2.837 ( -1.778 0.726 -4.631) 5.013 2.964 ( -3.309 1.792 1.813) 4.177 3.215 ( 10.574 6.776 0.762) 12.582 3.343 ( 4.462 0.930 0.446) 4.579 3.488 ( 0.539 -1.765 4.695) 5.045 3.567 ( -2.247 -2.565 0.323) 3.425 5.496 ( 6.294 -7.955 0.413) 10.153 5.882 ( -11.953 -10.988 -0.008) 16.236 6.019 ( 1.190 -10.730 -0.270) 10.799 6.263 ( -9.763 -12.372 0.305) 15.763 7.580 ( 6.938 13.016 -2.629) 14.982 7.747 ( -1.177 9.145 2.458) 9.542======================= Grid point 148 (36/84) =======================q-point: (-0.50 0.20 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.017 ( -9.701 5.108 -4.550) 11.870 2.017 ( 9.701 5.108 -4.550) 11.870 2.207 ( -9.858 6.911 2.076) 12.217 2.207 ( 9.858 6.911 2.076) 12.217 2.745 ( -4.589 0.801 -1.964) 5.056 2.745 ( 4.589 0.801 -1.964) 5.056 2.877 ( -3.958 2.483 -0.579) 4.708 2.877 ( 3.958 2.483 -0.579) 4.708 3.374 ( -3.579 4.821 -0.525) 6.027 3.374 ( 3.579 4.821 -0.525) 6.027 3.510 ( -2.663 -3.598 4.088) 6.062 3.510 ( 2.663 -3.598 4.088) 6.062 5.658 ( -9.349 -9.685 0.047) 13.461 5.658 ( 9.349 -9.685 0.047) 13.461 6.096 ( -6.075 -12.748 0.128) 14.122 6.096 ( 6.075 -12.748 0.128) 14.122 7.693 ( -4.000 11.700 -0.041) 12.365 7.693 ( 4.000 11.700 -0.041) 12.365======================= Grid point 157 (37/84) =======================q-point: ( 0.30 0.30 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.663 ( 12.813 12.813 0.931) 18.144 1.902 ( 11.206 11.206 4.776) 16.551 2.227 ( 4.090 4.090 -8.136) 9.983 2.592 ( -3.441 -3.441 2.173) 5.329 2.646 ( 2.208 2.208 -6.888) 7.563 2.844 ( -0.777 -0.777 -4.763) 4.888 2.900 ( 1.649 1.649 -0.418) 2.369 2.950 ( 4.172 4.172 7.014) 9.166 3.159 ( 10.715 10.715 -0.261) 15.156 3.304 ( -3.734 -3.734 8.800) 10.263 3.455 ( 3.967 3.967 -2.926) 6.327 3.568 ( -2.229 -2.229 -1.437) 3.465 5.334 ( -0.542 -0.542 0.578) 0.960 5.882 ( -7.176 -7.176 -0.151) 10.150 5.888 ( -12.278 -12.278 -0.001) 17.364 6.236 ( -12.768 -12.768 0.084) 18.057 7.655 ( 10.552 10.552 -4.043) 15.461 7.858 ( 4.632 4.632 3.095) 7.245======================= Grid point 158 (38/84) =======================q-point: ( 0.40 0.30 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.930 ( 12.241 9.758 -1.436) 15.720 2.129 ( 10.260 7.638 3.790) 13.341 2.263 ( -1.451 5.258 -7.276) 9.093 2.483 ( -6.497 1.280 2.125) 6.955 2.688 ( 2.683 1.529 -4.408) 5.382 2.844 ( 0.238 0.046 -4.400) 4.406 2.885 ( -1.131 3.909 0.493) 4.099 3.003 ( -1.933 2.920 4.532) 5.727 3.285 ( 3.420 -5.765 6.263) 9.174 3.376 ( 8.491 7.968 -0.956) 11.683 3.502 ( -2.583 -1.162 0.531) 2.881 3.533 ( 1.512 3.002 -1.288) 3.599 5.360 ( 2.959 -5.102 0.014) 5.898 5.646 ( -10.574 -11.251 -0.139) 15.441 5.781 ( -1.846 -10.891 0.205) 11.048 5.986 ( -10.658 -13.522 0.070) 17.217 7.832 ( 6.402 10.588 -2.795) 12.684 7.926 ( 1.643 7.529 1.419) 7.836======================= Grid point 159 (39/84) =======================q-point: (-0.50 0.30 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.151 ( -8.461 7.395 -4.837) 12.234 2.151 ( 8.461 7.395 -4.837) 12.234 2.328 ( -8.374 4.292 2.815) 9.822 2.328 ( 8.374 4.292 2.815) 9.822 2.776 ( -5.150 1.815 -2.742) 6.110 2.776 ( 5.150 1.815 -2.742) 6.110 2.927 ( -3.842 2.508 1.080) 4.714 2.927 ( 3.842 2.508 1.080) 4.714 3.388 ( -4.992 -4.410 3.248) 7.411 3.388 ( 4.992 -4.410 3.248) 7.411 3.526 ( -2.867 6.009 -0.740) 6.699 3.526 ( 2.867 6.009 -0.740) 6.699 5.461 ( -6.918 -8.865 -0.226) 11.247 5.461 ( 6.918 -8.865 -0.226) 11.247 5.816 ( -5.174 -13.096 0.187) 14.083 5.816 ( 5.174 -13.096 0.187) 14.083 7.921 ( -2.188 9.578 -0.779) 9.855 7.921 ( 2.188 9.578 -0.779) 9.855======================= Grid point 169 (40/84) =======================q-point: ( 0.40 0.40 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.138 ( 9.655 9.655 -3.203) 14.024 2.271 ( 5.986 5.986 3.256) 9.070 2.347 ( 1.595 1.595 -7.656) 7.981 2.467 ( -2.428 -2.428 2.106) 4.028 2.714 ( 1.541 1.541 -4.649) 5.134 2.852 ( -0.202 -0.202 -4.007) 4.017 2.925 ( 1.436 1.436 0.980) 2.255 3.101 ( 2.545 2.545 5.002) 6.162 3.165 ( -2.027 -2.027 7.238) 7.785 3.401 ( -4.679 -4.679 2.847) 7.204 3.566 ( 6.553 6.553 -1.506) 9.388 3.623 ( 3.725 3.725 -2.837) 5.984 5.287 ( -1.636 -1.636 -0.468) 2.360 5.434 ( -8.617 -8.617 -0.417) 12.194 5.607 ( -5.068 -5.068 0.439) 7.180 5.732 ( -10.188 -10.188 0.046) 14.408 8.006 ( 5.922 5.922 -2.354) 8.699 8.046 ( 3.767 3.767 0.088) 5.328======================= Grid point 170 (41/84) =======================q-point: (-0.50 0.40 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.304 ( -5.512 6.617 -6.117) 10.564 2.304 ( 5.512 6.617 -6.117) 10.564 2.384 ( -5.072 1.391 2.201) 5.702 2.384 ( 5.072 1.391 2.201) 5.702 2.786 ( -4.780 -1.274 -4.262) 6.530 2.786 ( 4.780 -1.274 -4.262) 6.530 3.008 ( -5.580 5.636 4.255) 9.000 3.008 ( 5.580 5.636 4.255) 9.000 3.278 ( -6.769 -5.860 4.857) 10.185 3.278 ( 6.769 -5.860 4.857) 10.185 3.654 ( -1.307 5.214 -2.275) 5.837 3.654 ( 1.307 5.214 -2.275) 5.837 5.304 ( -3.541 -5.746 -0.628) 6.779 5.304 ( 3.541 -5.746 -0.628) 6.779 5.587 ( -3.200 -8.157 0.270) 8.767 5.587 ( 3.200 -8.157 0.270) 8.767 8.077 ( -0.909 5.143 -1.301) 5.382 8.077 ( 0.909 5.143 -1.301) 5.382======================= Grid point 186 (42/84) =======================q-point: (-0.50 -0.50 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.389 ( -0.000 -0.000 1.938) 1.938 2.389 ( 0.000 0.000 1.938) 1.938 2.392 ( -0.000 -0.000 -7.989) 7.989 2.392 ( 0.000 0.000 -7.989) 7.989 2.759 ( 0.000 0.000 -3.059) 3.059 2.759 ( 0.000 0.000 -3.059) 3.059 3.137 ( -0.000 -0.000 5.808) 5.808 3.137 ( 0.000 0.000 5.808) 5.808 3.153 ( 0.000 0.000 4.224) 4.224 3.153 ( 0.000 0.000 4.224) 4.224 3.713 ( 0.000 0.000 -2.390) 2.390 3.713 ( 0.000 0.000 -2.390) 2.390 5.241 ( 0.000 0.000 -0.838) 0.838 5.241 ( 0.000 0.000 -0.838) 0.838 5.499 ( 0.000 0.000 0.311) 0.311 5.499 ( 0.000 0.000 0.311) 0.311 8.131 ( 0.000 0.000 -1.494) 1.494 8.131 ( 0.000 0.000 -1.494) 1.494======================= Grid point 242 (43/84) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.666 ( 0.000 0.000 11.117) 11.117 0.666 ( -0.000 0.000 11.117) 11.117 1.270 ( 0.000 0.000 25.078) 25.078 2.055 ( -0.000 -0.000 -3.878) 3.878 2.055 ( 0.000 0.000 -3.878) 3.878 2.817 ( -0.000 0.000 -14.686) 14.686 2.835 ( 0.000 0.000 -1.174) 1.174 2.835 ( 0.000 0.000 -1.174) 1.174 3.218 ( -0.000 0.000 1.847) 1.847 3.218 ( 0.000 0.000 1.847) 1.847 3.410 ( 0.000 0.000 -0.378) 0.378 3.930 ( 0.000 0.000 1.919) 1.919 5.714 ( -0.000 -0.000 0.110) 0.110 5.714 ( -0.000 0.000 0.110) 0.110 5.899 ( 0.000 0.000 0.030) 0.030 6.854 ( -0.000 0.000 -0.121) 0.121 6.854 ( 0.000 0.000 -0.121) 0.121 7.937 ( 0.000 0.000 -0.082) 0.082======================= Grid point 243 (44/84) =======================q-point: ( 0.10 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.804 ( 11.943 0.000 8.518) 14.670 0.873 ( 11.985 0.000 13.921) 18.369 1.275 ( 6.510 0.000 11.803) 13.479 2.073 ( 1.696 0.000 -3.478) 3.870 2.227 ( 13.112 0.000 -0.703) 13.131 2.766 ( -2.434 0.000 -10.906) 11.174 2.820 ( -1.467 0.000 -1.345) 1.990 2.873 ( 2.239 0.000 -0.609) 2.321 3.146 ( -5.598 0.000 1.083) 5.702 3.195 ( -2.164 0.000 1.835) 2.837 3.421 ( 0.892 0.000 -1.632) 1.859 3.785 ( -6.075 0.000 6.629) 8.992 5.753 ( 3.636 0.000 0.102) 3.637 5.803 ( 0.088 0.000 -1.445) 1.448 6.212 ( 25.252 0.000 -7.478) 26.337 6.830 ( -2.821 0.000 0.060) 2.821 6.834 ( -1.914 0.000 -0.105) 1.917 7.883 ( -4.387 0.000 1.057) 4.513======================= Grid point 244 (45/84) =======================q-point: ( 0.20 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.050 ( 9.097 0.000 12.955) 15.830 1.105 ( 15.927 0.000 4.796) 16.633 1.580 ( 16.613 0.000 -5.280) 17.432 2.120 ( 2.535 0.000 -2.381) 3.478 2.487 ( 11.086 0.000 1.789) 11.229 2.777 ( -2.493 0.000 -1.794) 3.072 2.783 ( 3.874 0.000 -5.673) 6.870 2.902 ( -0.347 0.000 4.192) 4.207 3.062 ( -0.085 0.000 -2.346) 2.347 3.129 ( -4.106 0.000 1.775) 4.473 3.448 ( 1.955 0.000 -3.361) 3.888 3.738 ( 0.101 0.000 6.119) 6.120 5.782 ( -1.416 0.000 -0.282) 1.443 5.861 ( 6.572 0.000 0.084) 6.573 6.649 ( 14.636 0.000 -6.628) 16.067 6.715 ( -6.884 0.000 -0.584) 6.909 6.775 ( -3.789 0.000 -0.062) 3.789 7.789 ( -4.222 0.000 2.923) 5.136======================= Grid point 245 (46/84) =======================q-point: ( 0.30 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.306 ( 14.570 0.000 4.180) 15.158 1.439 ( 15.731 0.000 2.171) 15.881 1.828 ( 6.999 0.000 -10.450) 12.577 2.163 ( 1.070 0.000 -0.999) 1.464 2.672 ( 4.229 0.000 -0.135) 4.231 2.727 ( -1.908 0.000 -2.192) 2.906 2.828 ( -2.864 0.000 2.440) 3.763 2.925 ( 8.857 0.000 0.652) 8.881 3.028 ( -5.515 0.000 1.567) 5.733 3.164 ( 7.298 0.000 0.493) 7.315 3.511 ( 4.107 0.000 -3.353) 5.302 3.746 ( 0.076 0.000 5.595) 5.596 5.762 ( -0.108 0.000 -0.055) 0.121 6.018 ( 8.350 0.000 0.067) 8.350 6.464 ( -13.695 0.000 0.437) 13.702 6.677 ( -5.575 0.000 -0.014) 5.575 6.946 ( 11.967 0.000 -4.995) 12.968 7.702 ( -4.596 0.000 4.128) 6.177======================= Grid point 246 (47/84) =======================q-point: ( 0.40 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.609 ( 13.500 0.000 -1.299) 13.562 1.746 ( 13.528 0.000 0.565) 13.540 1.900 ( 0.272 0.000 -8.101) 8.106 2.137 ( -4.044 0.000 -0.256) 4.052 2.679 ( -1.013 0.000 -0.624) 1.190 2.719 ( 1.546 0.000 -1.644) 2.257 2.753 ( -3.800 0.000 -3.635) 5.258 2.906 ( -5.973 0.000 0.991) 6.055 3.163 ( 10.638 0.000 4.845) 11.690 3.289 ( 3.907 0.000 -0.310) 3.920 3.604 ( 4.353 0.000 -0.182) 4.357 3.731 ( -1.596 0.000 5.416) 5.647 5.798 ( 3.991 0.000 -0.159) 3.994 6.175 ( -13.273 0.000 0.269) 13.276 6.200 ( 8.879 0.000 0.056) 8.879 6.544 ( -7.171 0.000 0.024) 7.171 7.180 ( 10.795 0.000 -2.073) 10.992 7.579 ( -7.388 0.000 3.581) 8.210======================= Grid point 247 (48/84) =======================q-point: (-0.50 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.831 ( -7.175 0.000 -4.561) 8.502 1.831 ( 7.175 0.000 -4.561) 8.502 1.991 ( -9.705 0.000 -0.128) 9.706 1.991 ( 9.705 0.000 -0.128) 9.706 2.686 ( -2.059 0.000 -2.588) 3.307 2.686 ( 2.059 0.000 -2.588) 3.307 2.790 ( -4.876 0.000 -0.175) 4.879 2.790 ( 4.876 0.000 -0.175) 4.879 3.306 ( -2.770 0.000 1.076) 2.971 3.306 ( 2.770 0.000 1.076) 2.971 3.681 ( -3.057 0.000 3.820) 4.892 3.681 ( 3.057 0.000 3.820) 4.892 5.936 ( -9.260 0.000 -0.046) 9.260 5.936 ( 9.260 0.000 -0.046) 9.260 6.381 ( -8.374 0.000 0.045) 8.374 6.381 ( 8.374 0.000 0.045) 8.374 7.397 ( -9.880 0.000 1.188) 9.951 7.397 ( 9.880 0.000 1.188) 9.951======================= Grid point 254 (49/84) =======================q-point: ( 0.10 0.10 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 170Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.936 ( 5.948 5.948 14.388) 16.667 0.990 ( 12.445 12.445 9.194) 19.857 1.318 ( 7.969 7.969 2.758) 11.602 2.154 ( 4.341 4.341 -4.255) 7.469 2.312 ( 9.011 9.011 1.441) 12.825 2.748 ( -0.617 -0.617 -9.206) 9.248 2.851 ( 0.931 0.931 0.463) 1.395 2.857 ( 0.090 0.090 -0.870) 0.879 3.053 ( -5.884 -5.884 1.552) 8.464 3.221 ( 0.361 0.361 0.754) 0.910 3.428 ( 0.644 0.644 -2.886) 3.026 3.738 ( -2.813 -2.813 6.666) 7.763 5.534 ( -4.700 -4.700 1.368) 6.786 6.058 ( 3.460 3.460 -1.321) 5.068 6.397 ( 18.498 18.498 -9.106) 27.700 6.733 ( -5.794 -5.794 -0.108) 8.195 6.872 ( -0.313 -0.313 0.163) 0.472 7.846 ( -2.923 -2.923 1.810) 4.512======================= Grid point 255 (50/84) =======================q-point: ( 0.20 0.10 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.085 ( 9.523 3.892 11.084) 15.123 1.255 ( 13.489 12.533 6.134) 19.408 1.609 ( 15.517 3.731 -6.714) 17.314 2.221 ( 2.484 7.653 -3.682) 8.849 2.532 ( 10.285 4.534 2.019) 11.420 2.782 ( 3.734 0.208 -4.324) 5.717 2.808 ( -2.871 2.718 -0.794) 4.032 2.884 ( -1.752 -1.653 3.121) 3.942 2.985 ( 2.317 -4.746 0.698) 5.328 3.197 ( -2.452 4.014 -0.497) 4.730 3.452 ( 1.901 0.389 -4.218) 4.643 3.706 ( -0.363 -2.830 5.877) 6.533 5.522 ( 2.218 -10.480 1.278) 10.788 6.070 ( -0.183 5.519 -1.271) 5.666 6.584 ( -8.767 -8.473 0.014) 12.193 6.767 ( 13.733 9.835 -6.120) 17.966 6.808 ( -4.201 0.016 -0.586) 4.241 7.788 ( -2.359 0.277 3.275) 4.045======================= Grid point 256 (51/84) =======================q-point: ( 0.30 0.10 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.339 ( 14.099 3.832 4.261) 15.219 1.550 ( 14.407 9.685 3.078) 17.631 1.850 ( 7.192 2.386 -10.020) 12.562 2.256 ( 0.641 7.654 -1.941) 7.922 2.676 ( 1.002 0.717 -0.128) 1.239 2.749 ( -1.602 1.498 -1.933) 2.924 2.814 ( -2.265 -0.827 0.991) 2.607 2.933 ( 10.461 1.175 1.574) 10.644 3.048 ( -1.756 0.916 3.569) 4.082 3.182 ( 4.211 2.293 -1.291) 4.966 3.513 ( 3.852 0.227 -3.440) 5.170 3.706 ( -0.037 -3.760 5.382) 6.565 5.590 ( 3.884 -10.575 0.811) 11.295 6.087 ( 2.265 1.145 -0.812) 2.665 6.359 ( -12.583 -8.722 0.148) 15.311 6.649 ( -8.180 -3.943 0.246) 9.084 7.051 ( 11.875 9.727 -4.701) 16.054 7.738 ( -3.002 3.423 4.031) 6.081======================= Grid point 257 (52/84) =======================q-point: ( 0.40 0.10 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.631 ( 12.987 2.756 -0.582) 13.289 1.833 ( 11.613 7.354 0.580) 13.758 1.929 ( 1.326 2.872 -7.292) 7.948 2.225 ( -4.226 7.541 -0.228) 8.648 2.655 ( -0.348 -1.336 -0.044) 1.381 2.739 ( -0.838 0.522 -2.870) 3.035 2.761 ( -1.297 1.452 -2.686) 3.318 2.942 ( -6.256 3.077 1.379) 7.107 3.179 ( 10.387 1.652 3.752) 11.167 3.292 ( 4.138 0.517 -0.748) 4.236 3.597 ( 3.694 -0.731 -0.039) 3.766 3.695 ( -1.128 -3.376 5.257) 6.348 5.687 ( 5.857 -8.605 0.267) 10.413 6.085 ( -12.705 -7.807 0.153) 14.913 6.171 ( 5.445 -4.170 -0.365) 6.868 6.477 ( -8.214 -6.669 0.274) 10.584 7.282 ( 10.465 9.261 -2.187) 14.144 7.645 ( -6.091 5.975 3.161) 9.099======================= Grid point 258 (53/84) =======================q-point: (-0.50 0.10 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.845 ( -6.831 1.948 -4.351) 8.330 1.845 ( 6.831 1.948 -4.351) 8.330 2.080 ( -9.211 7.469 0.649) 11.876 2.080 ( 9.211 7.469 0.649) 11.876 2.682 ( -2.628 -0.220 -2.650) 3.738 2.682 ( 2.628 -0.220 -2.650) 3.738 2.818 ( -5.060 2.428 -0.106) 5.614 2.818 ( 5.060 2.428 -0.106) 5.614 3.316 ( -2.442 1.074 0.455) 2.706 3.316 ( 2.442 1.074 0.455) 2.706 3.659 ( -2.322 -2.130 3.825) 4.956 3.659 ( 2.322 -2.130 3.825) 4.956 5.847 ( -9.660 -7.613 0.033) 12.299 5.847 ( 9.660 -7.613 0.033) 12.299 6.311 ( -7.570 -6.967 0.096) 10.289 6.311 ( 7.570 -6.967 0.096) 10.289 7.486 ( -8.974 8.017 0.768) 12.058 7.486 ( 8.974 8.017 0.768) 12.058======================= Grid point 266 (54/84) =======================q-point: ( 0.20 0.20 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.230 ( 9.967 9.967 7.363) 15.902 1.533 ( 12.795 12.795 7.610) 19.630 1.754 ( 9.370 9.370 -9.521) 16.317 2.357 ( 4.645 4.645 -5.659) 8.670 2.662 ( 6.171 6.171 -0.312) 8.733 2.806 ( 1.966 1.966 3.285) 4.304 2.835 ( -2.253 -2.253 -3.001) 4.377 2.866 ( 0.468 0.468 0.986) 1.188 2.934 ( 3.205 3.205 4.629) 6.478 3.263 ( 1.731 1.731 -2.369) 3.406 3.469 ( 1.502 1.502 -4.190) 4.697 3.639 ( -3.043 -3.043 5.147) 6.709 5.399 ( -1.836 -1.836 1.535) 3.017 6.083 ( -2.491 -2.491 -1.341) 3.770 6.383 ( -10.681 -10.681 -0.017) 15.105 6.704 ( -8.275 -8.275 0.232) 11.704 7.042 ( 13.528 13.528 -5.669) 19.953 7.809 ( 1.544 1.544 3.864) 4.439======================= Grid point 267 (55/84) =======================q-point: ( 0.30 0.20 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.477 ( 12.964 9.213 3.747) 16.340 1.789 ( 12.131 12.046 5.553) 17.975 1.930 ( 6.293 5.102 -9.544) 12.519 2.415 ( 1.272 6.403 -4.720) 8.056 2.688 ( -3.304 -0.369 1.395) 3.605 2.762 ( -1.287 -0.301 -2.731) 3.034 2.836 ( -1.517 3.304 -0.189) 3.640 2.996 ( 11.797 5.381 1.998) 13.119 3.051 ( 4.268 0.223 5.701) 7.125 3.266 ( -0.062 5.197 -3.492) 6.262 3.520 ( 3.066 0.290 -2.344) 3.870 3.598 ( -0.807 -6.207 4.447) 7.678 5.416 ( 2.834 -5.711 1.030) 6.459 6.023 ( -2.339 -6.242 -0.779) 6.711 6.141 ( -12.368 -11.669 0.020) 17.004 6.493 ( -11.106 -10.637 0.260) 15.380 7.304 ( 11.518 13.231 -4.425) 18.092 7.832 ( 0.174 5.110 3.725) 6.326======================= Grid point 268 (56/84) =======================q-point: ( 0.40 0.20 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 304Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.736 ( 11.227 7.194 0.158) 13.335 1.985 ( 0.899 5.768 -5.988) 8.363 2.048 ( 10.409 8.972 1.927) 13.876 2.399 ( -3.832 7.878 -0.635) 8.784 2.633 ( -0.081 -0.914 0.221) 0.944 2.746 ( -1.630 0.445 -3.919) 4.268 2.808 ( 0.346 2.955 -1.439) 3.305 3.017 ( -5.890 3.881 2.919) 7.634 3.237 ( 9.559 4.073 1.108) 10.450 3.322 ( 3.940 2.551 -1.794) 5.025 3.575 ( 1.869 -1.338 0.457) 2.344 3.597 ( 0.365 -5.708 4.616) 7.349 5.505 ( 5.713 -8.156 0.410) 9.966 5.882 ( -12.008 -11.091 -0.018) 16.346 6.013 ( 1.697 -10.306 -0.268) 10.448 6.270 ( -9.788 -12.574 0.318) 15.938 7.522 ( 9.401 12.616 -2.563) 15.941 7.801 ( -3.376 8.175 2.346) 9.151======================= Grid point 269 (57/84) =======================q-point: (-0.50 0.20 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.922 ( -6.217 5.316 -4.011) 9.110 1.922 ( 6.217 5.316 -4.011) 9.110 2.258 ( -8.927 8.654 2.592) 12.700 2.258 ( 8.927 8.654 2.592) 12.700 2.681 ( -3.594 0.149 -3.545) 5.051 2.681 ( 3.594 0.149 -3.545) 5.051 2.881 ( -5.938 3.603 0.692) 6.980 2.881 ( 5.938 3.603 0.692) 6.980 3.357 ( -1.622 2.931 -0.948) 3.481 3.357 ( 1.622 2.931 -0.948) 3.481 3.598 ( -0.492 -3.527 3.724) 5.152 3.598 ( 0.492 -3.527 3.724) 5.152 5.659 ( -9.137 -9.833 0.027) 13.422 5.659 ( 9.137 -9.833 0.027) 13.422 6.099 ( -6.417 -12.705 0.153) 14.235 6.099 ( 6.417 -12.705 0.153) 14.235 7.693 ( -6.868 10.831 -0.036) 12.825 7.693 ( 6.868 10.831 -0.036) 12.825======================= Grid point 278 (58/84) =======================q-point: ( 0.30 0.30 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 170Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.698 ( 11.155 11.155 2.548) 15.979 2.025 ( 10.551 10.551 6.520) 16.283 2.041 ( 4.779 4.779 -8.912) 11.185 2.505 ( 2.494 2.494 -6.611) 7.493 2.651 ( -2.910 -2.910 3.340) 5.300 2.756 ( 0.064 0.064 -3.140) 3.141 2.888 ( 0.369 0.369 -1.507) 1.594 3.097 ( 3.911 3.911 7.322) 9.177 3.158 ( 9.605 9.605 0.186) 13.584 3.370 ( 3.530 3.530 -5.302) 7.283 3.458 ( -4.462 -4.462 5.581) 8.424 3.539 ( 0.406 0.406 -1.165) 1.299 5.347 ( -1.197 -1.197 0.569) 1.786 5.878 ( -6.551 -6.551 -0.148) 9.265 5.888 ( -12.366 -12.366 -0.001) 17.488 6.238 ( -12.902 -12.902 0.082) 18.246 7.565 ( 11.404 11.404 -3.971) 16.609 7.925 ( 3.317 3.317 2.919) 5.525======================= Grid point 279 (59/84) =======================q-point: ( 0.40 0.30 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.910 ( 8.736 8.829 -0.052) 12.420 2.099 ( 0.319 5.175 -7.513) 9.128 2.232 ( 9.223 7.816 5.647) 13.343 2.518 ( -2.799 3.482 -0.971) 4.572 2.607 ( 1.051 -1.708 -1.047) 2.263 2.757 ( -1.138 0.548 -4.326) 4.507 2.881 ( 0.992 3.718 -0.352) 3.864 3.108 ( -4.577 5.139 5.134) 8.586 3.350 ( 7.166 5.821 -0.988) 9.285 3.383 ( 2.617 1.525 1.182) 3.251 3.486 ( 3.106 -2.398 -0.167) 3.928 3.543 ( -0.187 -1.794 1.350) 2.253 5.360 ( 2.485 -5.667 0.014) 6.188 5.643 ( -10.756 -11.468 -0.150) 15.724 5.786 ( -1.705 -10.421 0.211) 10.561 5.987 ( -10.560 -13.724 0.077) 17.316 7.770 ( 8.200 10.684 -2.747) 13.745 7.957 ( -0.487 6.270 1.340) 6.430======================= Grid point 280 (60/84) =======================q-point: (-0.50 0.30 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.051 ( -4.691 6.609 -4.151) 9.106 2.051 ( 4.691 6.609 -4.151) 9.106 2.404 ( -7.149 4.685 4.356) 9.593 2.404 ( 7.149 4.685 4.356) 9.593 2.685 ( -4.796 0.133 -5.392) 7.218 2.685 ( 4.796 0.133 -5.392) 7.218 2.971 ( -6.725 5.183 2.463) 8.841 2.971 ( 6.725 5.183 2.463) 8.841 3.429 ( -1.097 2.511 0.133) 2.743 3.429 ( 1.097 2.511 0.133) 2.743 3.530 ( -1.298 -1.540 1.350) 2.425 3.530 ( 1.298 -1.540 1.350) 2.425 5.456 ( -6.865 -9.268 -0.235) 11.536 5.456 ( 6.865 -9.268 -0.235) 11.536 5.821 ( -5.056 -13.019 0.200) 13.968 5.821 ( 5.056 -13.019 0.200) 13.968 7.904 ( -4.550 8.877 -0.775) 10.006 7.904 ( 4.550 8.877 -0.775) 10.006======================= Grid point 290 (61/84) =======================q-point: ( 0.40 0.40 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.076 ( 6.619 6.619 -2.121) 9.597 2.182 ( 2.233 2.233 -7.347) 7.997 2.361 ( 4.695 4.695 5.323) 8.511 2.528 ( -3.020 -3.020 3.653) 5.620 2.605 ( 2.932 2.932 -5.789) 7.121 2.753 ( -1.500 -1.500 -5.218) 5.633 2.965 ( 4.989 4.989 2.243) 7.403 3.213 ( 1.652 1.652 5.451) 5.930 3.293 ( -2.506 -2.506 4.666) 5.859 3.460 ( -0.875 -0.875 2.329) 2.637 3.531 ( 3.645 3.645 -1.563) 5.387 3.547 ( 4.302 4.302 -4.224) 7.406 5.277 ( -2.032 -2.032 -0.468) 2.911 5.424 ( -8.946 -8.946 -0.418) 12.658 5.617 ( -5.072 -5.072 0.434) 7.186 5.733 ( -10.046 -10.046 0.045) 14.207 7.953 ( 6.737 6.737 -2.334) 9.809 8.047 ( 2.264 2.264 0.061) 3.202======================= Grid point 291 (62/84) =======================q-point: (-0.50 0.40 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.176 ( -2.768 4.883 -5.365) 7.765 2.176 ( 2.768 4.883 -5.365) 7.765 2.448 ( -4.079 -0.019 3.655) 5.477 2.448 ( 4.079 -0.019 3.655) 5.477 2.689 ( -4.260 0.328 -4.743) 6.384 2.689 ( 4.260 0.328 -4.743) 6.384 3.098 ( -7.343 6.850 3.871) 10.763 3.098 ( 7.343 6.850 3.871) 10.763 3.378 ( -5.367 -5.381 4.325) 8.745 3.378 ( 5.367 -5.381 4.325) 8.745 3.594 ( -0.501 4.802 -3.193) 5.788 3.594 ( 0.501 4.802 -3.193) 5.788 5.290 ( -3.602 -6.143 -0.631) 7.149 5.290 ( 3.602 -6.143 -0.631) 7.149 5.593 ( -2.919 -8.084 0.270) 8.599 5.593 ( 2.919 -8.084 0.270) 8.599 8.047 ( -2.277 4.737 -1.299) 5.414 8.047 ( 2.277 4.737 -1.299) 5.414======================= Grid point 307 (63/84) =======================q-point: (-0.50 -0.50 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 66Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.233 ( -0.000 -0.000 -6.475) 6.475 2.233 ( 0.000 0.000 -6.475) 6.475 2.438 ( 0.000 0.000 2.465) 2.465 2.438 ( 0.000 0.000 2.465) 2.465 2.694 ( 0.000 0.000 -2.939) 2.939 2.694 ( 0.000 0.000 -2.939) 2.939 3.246 ( -0.001 -0.001 4.161) 4.161 3.246 ( 0.000 0.000 4.161) 4.161 3.246 ( 0.000 0.000 4.324) 4.324 3.246 ( 0.000 0.000 4.324) 4.324 3.652 ( 0.000 0.000 -3.139) 3.139 3.652 ( 0.000 0.000 -3.139) 3.139 5.223 ( 0.000 0.000 -0.841) 0.841 5.223 ( 0.000 0.000 -0.841) 0.841 5.506 ( -0.000 -0.000 0.305) 0.305 5.506 ( 0.000 0.000 0.305) 0.305 8.097 ( 0.000 0.000 -1.493) 1.493 8.097 ( 0.000 0.000 -1.493) 1.493======================= Grid point 363 (64/84) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 42Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.786 ( 0.000 0.000 0.000) 0.000 0.786 ( 0.000 0.000 0.000) 0.000 1.570 ( 0.000 0.000 0.000) 0.000 2.008 ( 0.000 0.000 0.000) 0.000 2.008 ( 0.000 0.000 0.000) 0.000 2.623 ( 0.000 0.000 0.000) 0.000 2.823 ( 0.000 0.000 0.000) 0.000 2.823 ( 0.000 0.000 0.000) 0.000 3.237 ( 0.000 0.000 0.000) 0.000 3.237 ( 0.000 0.000 0.000) 0.000 3.405 ( 0.000 -0.000 0.000) 0.000 3.950 ( 0.000 0.000 0.000) 0.000 5.716 ( 0.000 0.000 0.000) 0.000 5.716 ( -0.000 0.000 0.000) 0.000 5.899 ( 0.000 0.000 0.000) 0.000 6.853 ( 0.000 0.000 0.000) 0.000 6.853 ( 0.000 0.000 0.000) 0.000 7.936 ( 0.000 0.000 0.000) 0.000======================= Grid point 365 (65/84) =======================q-point: ( 0.10 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.898 ( 9.979 0.000 0.000) 9.979 1.035 ( 19.407 0.000 0.000) 19.407 1.391 ( -10.025 0.000 0.000) 10.025 2.032 ( 2.148 0.000 0.000) 2.148 2.251 ( 16.041 0.000 0.000) 16.041 2.610 ( 0.180 0.000 0.000) 0.180 2.806 ( -1.638 0.000 0.000) 1.638 2.871 ( 4.270 0.000 0.000) 4.270 3.158 ( -6.952 0.000 0.000) 6.952 3.215 ( -2.184 0.000 0.000) 2.184 3.402 ( -0.185 0.000 0.000) 0.185 3.851 ( -5.105 0.000 0.000) 5.105 5.754 ( 3.628 0.000 0.000) 3.628 5.787 ( 0.982 0.000 0.000) 0.982 6.140 ( 21.714 0.000 0.000) 21.714 6.830 ( -2.689 0.000 0.000) 2.689 6.833 ( -1.897 0.000 0.000) 1.897 7.894 ( -3.427 0.000 0.000) 3.427======================= Grid point 367 (66/84) =======================q-point: ( 0.20 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.159 ( 14.209 0.000 0.000) 14.209 1.279 ( 0.081 0.000 0.000) 0.081 1.428 ( 16.082 0.000 0.000) 16.082 2.091 ( 3.309 0.000 0.000) 3.309 2.540 ( 10.341 0.000 0.000) 10.341 2.699 ( 9.215 0.000 0.000) 9.215 2.758 ( -2.769 0.000 0.000) 2.769 2.995 ( -7.903 0.000 0.000) 7.903 2.995 ( 7.748 0.000 -0.000) 7.748 3.148 ( -4.171 0.000 0.000) 4.171 3.408 ( 1.063 0.000 0.000) 1.063 3.803 ( -0.276 0.000 0.000) 0.276 5.779 ( -1.089 0.000 0.000) 1.089 5.862 ( 6.562 0.000 0.000) 6.562 6.572 ( 17.844 0.000 0.000) 17.844 6.713 ( -8.929 0.000 0.000) 8.929 6.774 ( -3.762 0.000 0.000) 3.762 7.821 ( -3.261 0.000 0.000) 3.261======================= Grid point 369 (67/84) =======================q-point: ( 0.30 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.385 ( 9.085 0.000 0.000) 9.085 1.464 ( 14.579 0.000 0.000) 14.579 1.680 ( 8.610 0.000 0.000) 8.610 2.151 ( 1.785 0.000 0.000) 1.785 2.666 ( 2.412 0.000 0.000) 2.412 2.703 ( -1.979 0.000 0.000) 1.979 2.834 ( -6.390 0.000 0.000) 6.390 2.969 ( 13.751 0.000 0.000) 13.751 3.044 ( -5.699 0.000 0.000) 5.699 3.170 ( 7.702 0.000 0.000) 7.702 3.465 ( 4.857 0.000 0.000) 4.857 3.806 ( 0.033 0.000 0.000) 0.033 5.761 ( -0.141 0.000 0.000) 0.141 6.019 ( 8.342 0.000 0.000) 8.342 6.469 ( -13.738 0.000 0.000) 13.738 6.677 ( -5.550 0.000 0.000) 5.550 6.889 ( 13.409 0.000 0.000) 13.409 7.748 ( -4.361 0.000 0.000) 4.361======================= Grid point 371 (68/84) =======================q-point: ( 0.40 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.605 ( 10.715 0.000 0.000) 10.715 1.753 ( 12.904 0.000 0.000) 12.904 1.802 ( 2.863 0.000 0.000) 2.863 2.134 ( -3.915 0.000 0.000) 3.915 2.673 ( -0.966 0.000 0.000) 0.966 2.701 ( 2.177 0.000 0.000) 2.177 2.713 ( -4.618 0.000 0.000) 4.618 2.916 ( -6.400 0.000 0.000) 6.400 3.218 ( 8.633 0.000 0.000) 8.633 3.285 ( 3.484 0.000 0.000) 3.484 3.599 ( 7.046 0.000 0.000) 7.046 3.790 ( -1.763 0.000 0.000) 1.763 5.796 ( 3.964 0.000 0.000) 3.964 6.178 ( -13.437 0.000 0.000) 13.437 6.200 ( 8.874 0.000 0.000) 8.874 6.544 ( -7.155 0.000 0.000) 7.155 7.156 ( 12.543 0.000 0.000) 12.543 7.619 ( -8.212 0.000 0.000) 8.212======================= Grid point 373 (69/84) =======================q-point: (-0.50 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.780 ( -5.167 0.000 0.000) 5.167 1.780 ( 5.167 0.000 0.000) 5.167 1.990 ( -9.553 0.000 0.000) 9.553 1.990 ( 9.553 0.000 0.000) 9.553 2.659 ( -0.454 0.000 0.000) 0.454 2.659 ( 0.454 0.000 0.000) 0.454 2.788 ( -5.608 0.000 0.000) 5.608 2.788 ( 5.608 0.000 0.000) 5.608 3.315 ( -1.061 0.000 0.000) 1.061 3.315 ( 1.061 0.000 0.000) 1.061 3.725 ( -4.646 0.000 0.000) 4.646 3.725 ( 4.646 0.000 0.000) 4.646 5.936 ( -9.405 0.000 0.000) 9.405 5.936 ( 9.405 0.000 0.000) 9.405 6.381 ( -8.366 0.000 0.000) 8.366 6.381 ( 8.366 0.000 0.000) 8.366 7.410 ( -11.519 0.000 0.000) 11.519 7.410 ( 11.519 0.000 0.000) 11.519======================= Grid point 387 (70/84) =======================q-point: ( 0.10 0.10 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 110Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.095 ( 12.050 12.050 0.000) 17.041 1.133 ( 12.514 12.514 0.000) 17.698 1.302 ( -5.235 -5.235 0.000) 7.403 2.103 ( 4.065 4.065 0.000) 5.749 2.364 ( 10.169 10.169 0.000) 14.381 2.614 ( 1.372 1.372 0.000) 1.941 2.849 ( 0.878 0.878 0.000) 1.242 2.857 ( 1.793 1.793 0.000) 2.535 3.073 ( -6.105 -6.105 0.000) 8.634 3.229 ( -0.241 -0.241 0.000) 0.341 3.394 ( -0.512 -0.512 0.000) 0.725 3.806 ( -2.888 -2.888 0.000) 4.084 5.549 ( -4.459 -4.459 0.000) 6.306 6.043 ( 3.200 3.200 0.000) 4.525 6.303 ( 18.672 18.672 0.000) 26.406 6.731 ( -5.782 -5.782 0.000) 8.177 6.874 ( -0.258 -0.258 0.000) 0.364 7.866 ( -2.195 -2.195 0.000) 3.104======================= Grid point 389 (71/84) =======================q-point: ( 0.20 0.10 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.269 ( 2.893 0.436 0.000) 2.926 1.318 ( 11.993 13.416 0.000) 17.995 1.477 ( 15.088 4.656 0.000) 15.790 2.176 ( 3.211 6.283 0.000) 7.056 2.576 ( 8.088 3.453 0.000) 8.795 2.715 ( 8.881 1.858 0.000) 9.073 2.801 ( -3.157 3.852 0.000) 4.981 2.940 ( -6.232 -3.956 0.000) 7.382 2.983 ( 7.981 -1.071 0.000) 8.053 3.191 ( -3.330 2.866 0.000) 4.393 3.398 ( 1.409 -0.485 0.000) 1.490 3.769 ( -0.695 -2.990 0.000) 3.069 5.537 ( 2.031 -9.991 0.000) 10.195 6.056 ( 0.036 5.131 0.000) 5.131 6.584 ( -8.696 -8.613 0.000) 12.239 6.694 ( 16.707 11.444 0.000) 20.251 6.806 ( -6.015 -0.897 0.000) 6.081 7.824 ( -1.631 0.610 0.000) 1.741======================= Grid point 391 (72/84) =======================q-point: ( 0.30 0.10 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.413 ( 9.965 3.294 0.000) 10.496 1.585 ( 13.181 10.724 0.000) 16.993 1.714 ( 8.043 3.251 0.000) 8.675 2.233 ( 1.810 6.519 0.000) 6.766 2.672 ( 1.416 0.771 0.000) 1.612 2.734 ( -2.499 2.756 0.000) 3.720 2.803 ( -5.182 -2.270 0.000) 5.657 2.978 ( 12.941 1.055 0.000) 12.984 3.096 ( -5.524 4.171 0.000) 6.922 3.159 ( 7.811 -0.853 0.000) 7.858 3.466 ( 5.155 0.281 0.000) 5.162 3.764 ( -0.109 -3.923 0.000) 3.925 5.599 ( 3.581 -10.196 0.000) 10.807 6.078 ( 2.542 0.816 0.000) 2.669 6.361 ( -12.567 -8.888 0.000) 15.392 6.651 ( -8.161 -3.827 0.000) 9.013 6.998 ( 13.077 9.952 0.000) 16.433 7.783 ( -2.995 3.321 0.000) 4.472======================= Grid point 393 (73/84) =======================q-point: ( 0.40 0.10 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.636 ( 10.236 3.323 0.000) 10.762 1.807 ( 4.004 3.635 0.000) 5.408 1.870 ( 10.697 7.609 0.000) 13.127 2.222 ( -3.474 7.415 0.000) 8.188 2.662 ( -1.118 -0.508 0.000) 1.228 2.702 ( -3.976 -0.748 -0.000) 4.045 2.729 ( 2.041 2.105 0.000) 2.932 2.958 ( -6.962 3.639 0.000) 7.856 3.222 ( 8.544 0.553 0.000) 8.562 3.283 ( 3.996 -0.028 0.000) 3.996 3.594 ( 6.275 -0.475 0.000) 6.293 3.752 ( -1.268 -3.568 0.000) 3.787 5.690 ( 5.618 -8.354 0.000) 10.067 6.087 ( -12.939 -7.940 0.000) 15.181 6.167 ( 5.881 -4.326 0.000) 7.300 6.480 ( -8.239 -6.515 0.000) 10.503 7.257 ( 11.997 9.114 0.000) 15.066 7.680 ( -7.012 5.591 0.000) 8.968======================= Grid point 395 (74/84) =======================q-point: (-0.50 0.10 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.797 ( -4.466 2.136 0.000) 4.951 1.797 ( 4.466 2.136 0.000) 4.951 2.088 ( -8.988 8.330 0.000) 12.255 2.088 ( 8.988 8.330 0.000) 12.255 2.653 ( -0.679 -0.529 0.000) 0.861 2.653 ( 0.679 -0.529 0.000) 0.861 2.817 ( -6.043 2.643 0.000) 6.595 2.817 ( 6.043 2.643 0.000) 6.595 3.319 ( -0.987 0.523 0.000) 1.117 3.319 ( 0.987 0.523 0.000) 1.117 3.702 ( -3.793 -2.172 0.000) 4.371 3.702 ( 3.793 -2.172 0.000) 4.371 5.848 ( -9.649 -7.565 0.000) 12.261 5.848 ( 9.649 -7.565 0.000) 12.261 6.312 ( -7.744 -6.923 0.000) 10.388 6.312 ( 7.744 -6.923 0.000) 10.388 7.495 ( -10.520 7.625 0.000) 12.992 7.495 ( 10.520 7.625 0.000) 12.992======================= Grid point 411 (75/84) =======================q-point: ( 0.20 0.20 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 110Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.343 ( 6.922 6.922 0.000) 9.789 1.616 ( 9.813 9.813 0.000) 13.878 1.624 ( 12.521 12.521 0.000) 17.707 2.289 ( 4.193 4.193 0.000) 5.930 2.657 ( 3.258 3.258 0.000) 4.608 2.788 ( 3.813 3.813 0.000) 5.393 2.871 ( -0.568 -0.568 0.000) 0.803 2.875 ( 0.128 0.128 0.000) 0.181 2.990 ( 4.668 4.668 0.000) 6.601 3.231 ( 0.402 0.402 0.000) 0.568 3.410 ( 2.063 2.063 0.000) 2.917 3.697 ( -3.306 -3.306 0.000) 4.675 5.416 ( -1.977 -1.977 0.000) 2.796 6.068 ( -2.260 -2.260 0.000) 3.197 6.383 ( -10.650 -10.650 0.000) 15.061 6.707 ( -8.297 -8.297 0.000) 11.734 6.978 ( 14.149 14.149 0.000) 20.010 7.852 ( 1.742 1.742 0.000) 2.464======================= Grid point 413 (76/84) =======================q-point: ( 0.30 0.20 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.537 ( 10.778 8.503 0.000) 13.728 1.806 ( 7.728 6.015 0.000) 9.793 1.858 ( 10.131 13.201 0.000) 16.641 2.357 ( 2.541 4.489 0.000) 5.159 2.693 ( 0.234 0.907 0.000) 0.937 2.759 ( -3.426 -1.896 -0.000) 3.915 2.813 ( -3.904 4.205 0.000) 5.738 3.028 ( 11.322 4.163 0.000) 12.063 3.151 ( 8.399 0.883 0.000) 8.445 3.191 ( -4.365 4.467 -0.000) 6.246 3.485 ( 4.654 1.560 0.000) 4.908 3.651 ( -0.990 -6.624 0.000) 6.698 5.428 ( 2.492 -5.827 0.000) 6.337 6.014 ( -2.012 -5.960 0.000) 6.291 6.142 ( -12.390 -11.669 0.000) 17.020 6.496 ( -11.062 -10.724 0.000) 15.407 7.254 ( 12.300 13.356 0.000) 18.157 7.874 ( -0.214 4.851 0.000) 4.855======================= Grid point 415 (77/84) =======================q-point: ( 0.40 0.20 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.750 ( 8.746 7.462 0.000) 11.497 1.896 ( 1.528 4.920 0.000) 5.152 2.085 ( 11.060 11.742 0.000) 16.131 2.383 ( -0.868 6.591 0.000) 6.648 2.659 ( -2.801 0.299 0.000) 2.817 2.687 ( -3.242 -0.813 0.000) 3.342 2.786 ( 2.250 3.553 0.000) 4.205 3.053 ( -7.704 5.328 0.000) 9.367 3.250 ( 8.165 2.485 0.000) 8.535 3.297 ( 5.092 1.718 0.000) 5.374 3.581 ( 4.033 -0.782 0.000) 4.108 3.647 ( 0.192 -6.313 0.000) 6.316 5.510 ( 5.420 -8.253 0.000) 9.874 5.882 ( -12.058 -11.160 0.000) 16.430 6.010 ( 1.976 -10.077 0.000) 10.269 6.274 ( -9.796 -12.674 0.000) 16.018 7.493 ( 10.630 12.412 0.000) 16.342 7.827 ( -4.433 7.698 0.000) 8.883======================= Grid point 417 (78/84) =======================q-point: (-0.50 0.20 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.878 ( -3.381 5.464 0.000) 6.426 1.878 ( 3.381 5.464 0.000) 6.426 2.290 ( -7.894 10.102 0.000) 12.821 2.290 ( 7.894 10.102 0.000) 12.821 2.638 ( -1.058 -1.040 0.000) 1.483 2.638 ( 1.058 -1.040 0.000) 1.483 2.891 ( -7.152 4.365 0.000) 8.379 2.891 ( 7.152 4.365 0.000) 8.379 3.345 ( -0.842 2.289 0.000) 2.439 3.345 ( 0.842 2.289 0.000) 2.439 3.638 ( -1.431 -3.757 0.000) 4.021 3.638 ( 1.431 -3.757 0.000) 4.021 5.659 ( -9.025 -9.904 0.000) 13.399 5.659 ( 9.025 -9.904 0.000) 13.399 6.100 ( -6.587 -12.685 0.000) 14.294 6.100 ( 6.587 -12.685 0.000) 14.294 7.692 ( -8.277 10.395 0.000) 13.288 7.692 ( 8.277 10.395 0.000) 13.288======================= Grid point 435 (79/84) =======================q-point: ( 0.30 0.30 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 110Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.742 ( 10.248 10.248 0.000) 14.493 1.927 ( 5.188 5.188 0.000) 7.337 2.112 ( 10.785 10.785 -0.000) 15.252 2.419 ( 1.988 1.988 0.000) 2.812 2.703 ( -0.064 -0.064 0.000) 0.090 2.718 ( -2.299 -2.299 0.000) 3.252 2.861 ( 0.168 0.168 0.000) 0.237 3.162 ( 8.409 8.409 0.000) 11.892 3.230 ( 6.485 6.485 0.000) 9.172 3.257 ( 0.709 0.709 -0.000) 1.003 3.517 ( -4.874 -4.874 0.000) 6.894 3.526 ( 2.151 2.151 0.000) 3.042 5.353 ( -1.520 -1.520 0.000) 2.149 5.877 ( -6.240 -6.240 0.000) 8.825 5.888 ( -12.410 -12.410 0.000) 17.550 6.239 ( -12.968 -12.968 0.000) 18.340 7.521 ( 11.825 11.825 0.000) 16.723 7.958 ( 2.688 2.688 0.000) 3.802======================= Grid point 437 (80/84) =======================q-point: ( 0.40 0.30 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.925 ( 6.539 8.536 0.000) 10.753 2.001 ( 1.855 4.833 0.000) 5.177 2.318 ( 9.183 10.046 0.000) 13.611 2.460 ( 2.086 1.016 0.000) 2.320 2.658 ( -3.379 -2.308 -0.000) 4.092 2.672 ( -3.318 0.698 0.000) 3.390 2.878 ( 3.113 5.034 0.000) 5.919 3.174 ( -7.659 6.060 0.000) 9.766 3.337 ( 7.119 5.765 0.000) 9.161 3.368 ( 5.488 5.172 0.000) 7.541 3.500 ( 2.337 -7.483 0.000) 7.839 3.560 ( 0.740 -1.371 0.000) 1.558 5.360 ( 2.249 -5.949 0.000) 6.360 5.641 ( -10.852 -11.569 0.000) 15.862 5.788 ( -1.631 -10.192 0.000) 10.322 5.988 ( -10.506 -13.829 0.000) 17.367 7.739 ( 9.097 10.725 0.000) 14.064 7.972 ( -1.522 5.657 0.000) 5.858======================= Grid point 439 (81/84) =======================q-point: (-0.50 0.30 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.006 ( -1.538 6.251 0.000) 6.438 2.006 ( 1.538 6.251 0.000) 6.438 2.470 ( -3.624 6.283 0.000) 7.253 2.470 ( 3.624 6.283 0.000) 7.253 2.606 ( -0.244 -1.621 0.000) 1.640 2.606 ( 0.244 -1.621 0.000) 1.640 3.001 ( -7.947 6.164 0.000) 10.057 3.001 ( 7.947 6.164 0.000) 10.057 3.423 ( -0.732 5.030 0.000) 5.083 3.423 ( 0.732 5.030 0.000) 5.083 3.550 ( -1.661 -4.555 0.000) 4.848 3.550 ( 1.661 -4.555 0.000) 4.848 5.454 ( -6.833 -9.466 0.000) 11.674 5.454 ( 6.833 -9.466 0.000) 11.674 5.823 ( -4.998 -12.986 0.000) 13.915 5.823 ( 4.998 -12.986 0.000) 13.915 7.895 ( -5.718 8.527 0.000) 10.267 7.895 ( 5.718 8.527 0.000) 10.267======================= Grid point 459 (82/84) =======================q-point: ( 0.40 0.40 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 110Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.071 ( 4.857 4.857 0.000) 6.869 2.083 ( 2.863 2.863 0.000) 4.049 2.464 ( 0.372 0.372 -0.000) 0.526 2.498 ( 7.229 7.229 0.000) 10.224 2.589 ( -4.000 -4.000 0.000) 5.657 2.675 ( -0.811 -0.811 0.000) 1.147 2.992 ( 6.159 6.159 0.000) 8.710 3.284 ( 0.564 0.564 0.000) 0.797 3.342 ( -2.524 -2.524 0.000) 3.569 3.482 ( 5.782 5.782 0.000) 8.177 3.488 ( 5.311 5.311 0.000) 7.511 3.516 ( -2.939 -2.939 -0.000) 4.157 5.271 ( -2.232 -2.232 0.000) 3.156 5.420 ( -9.111 -9.111 0.000) 12.884 5.622 ( -5.073 -5.073 0.000) 7.174 5.733 ( -9.975 -9.975 0.000) 14.107 7.927 ( 7.142 7.142 0.000) 10.100 8.048 ( 1.523 1.523 0.000) 2.154======================= Grid point 461 (83/84) =======================q-point: (-0.50 0.40 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.117 ( -0.152 4.060 0.000) 4.063 2.117 ( 0.152 4.060 0.000) 4.063 2.502 ( -3.309 -2.204 0.000) 3.976 2.502 ( 3.309 -2.204 -0.000) 3.976 2.624 ( -4.230 2.848 0.000) 5.100 2.624 ( 4.230 2.848 0.000) 5.100 3.142 ( -8.034 7.220 0.000) 10.802 3.142 ( 8.034 7.220 0.000) 10.802 3.431 ( -5.042 -5.697 0.000) 7.608 3.431 ( 5.042 -5.697 0.000) 7.608 3.551 ( -0.102 5.086 -0.000) 5.087 3.551 ( 0.102 5.086 0.000) 5.087 5.283 ( -3.632 -6.340 0.000) 7.307 5.283 ( 3.632 -6.340 0.000) 7.307 5.596 ( -2.778 -8.051 0.000) 8.517 5.596 ( 2.778 -8.051 0.000) 8.517 8.033 ( -2.961 4.534 0.000) 5.415 8.033 ( 2.961 4.534 0.000) 5.415======================= Grid point 493 (84/84) =======================q-point: (-0.50 -0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 42Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.162 ( -0.000 -0.000 0.000) 0.000 2.162 ( 0.000 0.000 0.000) 0.000 2.469 ( 0.000 0.000 0.000) 0.000 2.469 ( 0.000 0.000 0.000) 0.000 2.659 ( 0.000 0.000 0.000) 0.000 2.659 ( 0.000 0.000 0.000) 0.000 3.290 ( -0.000 -0.000 0.000) 0.000 3.290 ( 0.000 0.000 0.000) 0.000 3.298 ( -0.000 -0.000 0.000) 0.000 3.298 ( -0.000 -0.000 0.000) 0.000 3.613 ( 0.000 0.000 0.000) 0.000 3.613 ( 0.000 0.000 0.000) 0.000 5.213 ( 0.000 0.000 0.000) 0.000 5.213 ( 0.000 0.000 0.000) 0.000 5.509 ( -0.000 -0.000 0.000) 0.000 5.509 ( 0.000 0.000 0.000) 0.000 8.080 ( 0.000 0.000 0.000) 0.000 8.080 ( 0.000 0.000 0.000) 0.000=================== End of collection of collisions ===================----------- Thermal conductivity (W/m-k) with tetrahedron method -----------# T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/10800 10.0 518.955 518.955 405.832 0.000 0.000 0.000 3/10800 20.0 161.549 161.549 60.572 0.000 0.000 0.000 3/10800 30.0 68.450 68.450 20.389 0.000 0.000 0.000 3/10800 40.0 42.250 42.250 11.688 0.000 0.000 0.000 3/10800 50.0 30.225 30.225 8.205 0.000 0.000 0.000 3/10800 60.0 23.363 23.363 6.326 0.000 0.000 0.000 3/10800 70.0 18.990 18.990 5.149 0.000 0.000 0.000 3/10800 80.0 15.995 15.995 4.346 0.000 0.000 0.000 3/10800 90.0 13.830 13.830 3.763 0.000 0.000 0.000 3/10800 100.0 12.197 12.197 3.322 0.000 0.000 0.000 3/10800 110.0 10.923 10.923 2.977 0.000 0.000 0.000 3/10800 120.0 9.901 9.901 2.699 0.000 0.000 0.000 3/10800 130.0 9.062 9.062 2.470 0.000 0.000 0.000 3/10800 140.0 8.361 8.361 2.278 0.000 0.000 0.000 3/10800 150.0 7.765 7.765 2.115 0.000 0.000 0.000 3/10800 160.0 7.251 7.251 1.975 0.000 0.000 0.000 3/10800 170.0 6.804 6.804 1.852 0.000 0.000 0.000 3/10800 180.0 6.411 6.411 1.745 0.000 0.000 0.000 3/10800 190.0 6.063 6.063 1.649 0.000 0.000 0.000 3/10800 200.0 5.751 5.751 1.564 0.000 0.000 0.000 3/10800 210.0 5.471 5.471 1.487 0.000 0.000 0.000 3/10800 220.0 5.218 5.218 1.418 0.000 0.000 0.000 3/10800 230.0 4.987 4.987 1.354 0.000 0.000 0.000 3/10800 240.0 4.777 4.777 1.297 0.000 0.000 0.000 3/10800 250.0 4.584 4.584 1.244 0.000 0.000 0.000 3/10800 260.0 4.406 4.406 1.195 0.000 0.000 0.000 3/10800 270.0 4.242 4.242 1.151 0.000 0.000 0.000 3/10800 280.0 4.090 4.090 1.109 0.000 0.000 0.000 3/10800 290.0 3.948 3.948 1.070 0.000 0.000 0.000 3/10800 300.0 3.816 3.816 1.034 0.000 0.000 0.000 3/10800 310.0 3.693 3.693 1.001 0.000 0.000 0.000 3/10800 320.0 3.578 3.578 0.969 0.000 0.000 0.000 3/10800 330.0 3.469 3.469 0.940 0.000 0.000 0.000 3/10800 340.0 3.367 3.367 0.912 0.000 0.000 0.000 3/10800 350.0 3.271 3.271 0.886 0.000 0.000 0.000 3/10800 360.0 3.181 3.181 0.861 0.000 0.000 0.000 3/10800 370.0 3.095 3.095 0.838 0.000 0.000 0.000 3/10800 380.0 3.014 3.014 0.816 0.000 0.000 0.000 3/10800 390.0 2.937 2.937 0.795 0.000 0.000 0.000 3/10800 400.0 2.864 2.864 0.775 0.000 0.000 0.000 3/10800 410.0 2.794 2.794 0.756 0.000 0.000 0.000 3/10800 420.0 2.728 2.728 0.738 0.000 0.000 0.000 3/10800 430.0 2.665 2.665 0.721 0.000 0.000 0.000 3/10800 440.0 2.605 2.605 0.704 0.000 0.000 0.000 3/10800 450.0 2.547 2.547 0.689 0.000 0.000 0.000 3/10800 460.0 2.492 2.492 0.674 0.000 0.000 0.000 3/10800 470.0 2.439 2.439 0.660 0.000 0.000 0.000 3/10800 480.0 2.389 2.389 0.646 0.000 0.000 0.000 3/10800 490.0 2.340 2.340 0.633 0.000 0.000 0.000 3/10800 500.0 2.294 2.294 0.620 0.000 0.000 0.000 3/10800 510.0 2.249 2.249 0.608 0.000 0.000 0.000 3/10800 520.0 2.206 2.206 0.596 0.000 0.000 0.000 3/10800 530.0 2.165 2.165 0.585 0.000 0.000 0.000 3/10800 540.0 2.125 2.125 0.574 0.000 0.000 0.000 3/10800 550.0 2.087 2.087 0.564 0.000 0.000 0.000 3/10800 560.0 2.050 2.050 0.554 0.000 0.000 0.000 3/10800 570.0 2.014 2.014 0.544 0.000 0.000 0.000 3/10800 580.0 1.979 1.979 0.535 0.000 0.000 0.000 3/10800 590.0 1.946 1.946 0.526 0.000 0.000 0.000 3/10800 600.0 1.914 1.914 0.517 0.000 0.000 0.000 3/10800 610.0 1.883 1.883 0.508 0.000 0.000 0.000 3/10800 620.0 1.852 1.852 0.500 0.000 0.000 0.000 3/10800 630.0 1.823 1.823 0.492 0.000 0.000 0.000 3/10800 640.0 1.795 1.795 0.485 0.000 0.000 0.000 3/10800 650.0 1.768 1.768 0.477 0.000 0.000 0.000 3/10800 660.0 1.741 1.741 0.470 0.000 0.000 0.000 3/10800 670.0 1.715 1.715 0.463 0.000 0.000 0.000 3/10800 680.0 1.690 1.690 0.456 0.000 0.000 0.000 3/10800 690.0 1.666 1.666 0.450 0.000 0.000 0.000 3/10800 700.0 1.642 1.642 0.443 0.000 0.000 0.000 3/10800 710.0 1.619 1.619 0.437 0.000 0.000 0.000 3/10800 720.0 1.597 1.597 0.431 0.000 0.000 0.000 3/10800 730.0 1.575 1.575 0.425 0.000 0.000 0.000 3/10800 740.0 1.554 1.554 0.419 0.000 0.000 0.000 3/10800 750.0 1.533 1.533 0.414 0.000 0.000 0.000 3/10800 760.0 1.513 1.513 0.408 0.000 0.000 0.000 3/10800 770.0 1.494 1.494 0.403 0.000 0.000 0.000 3/10800 780.0 1.475 1.475 0.398 0.000 0.000 0.000 3/10800 790.0 1.456 1.456 0.393 0.000 0.000 0.000 3/10800 800.0 1.438 1.438 0.388 0.000 0.000 0.000 3/10800 810.0 1.420 1.420 0.383 0.000 0.000 0.000 3/10800 820.0 1.403 1.403 0.379 0.000 0.000 0.000 3/10800 830.0 1.386 1.386 0.374 0.000 0.000 0.000 3/10800 840.0 1.370 1.370 0.370 0.000 0.000 0.000 3/10800 850.0 1.354 1.354 0.365 0.000 0.000 0.000 3/10800 860.0 1.338 1.338 0.361 0.000 0.000 0.000 3/10800 870.0 1.323 1.323 0.357 0.000 0.000 0.000 3/10800 880.0 1.308 1.308 0.353 0.000 0.000 0.000 3/10800 890.0 1.293 1.293 0.349 0.000 0.000 0.000 3/10800 900.0 1.279 1.279 0.345 0.000 0.000 0.000 3/10800 910.0 1.265 1.265 0.341 0.000 0.000 0.000 3/10800 920.0 1.251 1.251 0.338 0.000 0.000 0.000 3/10800 930.0 1.238 1.238 0.334 0.000 0.000 0.000 3/10800 940.0 1.225 1.225 0.330 0.000 0.000 0.000 3/10800 950.0 1.212 1.212 0.327 0.000 0.000 0.000 3/10800 960.0 1.200 1.200 0.324 0.000 0.000 0.000 3/10800 970.0 1.187 1.187 0.320 0.000 0.000 0.000 3/10800 980.0 1.175 1.175 0.317 0.000 0.000 0.000 3/10800 990.0 1.163 1.163 0.314 0.000 0.000 0.000 3/10800 1000.0 1.152 1.152 0.311 0.000 0.000 0.000 3/10800Thermal conductivity related properties were written into "kappa-m10106.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 22:15:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|