# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/acb95e03-02a4-4d5d-b918-df937b137997/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 FeS2 / Pa-3 (205) / materials id 226](https://mdr.nims.go.jp/datasets/bddc3cac-ebc0-4d65-af3e-25626e57a947) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 18:30:19]-------------------------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: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pa-3 (205)Number of symmetry operations in supercell: 192------------------------------ primitive cell ------------------------------Lattice vectors: a 5.318512559999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.318512559999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.318512559999999Atomic positions (fractional): *1 S 0.88176571948806 0.61823428051194 0.38176571948806 32.065 2 S 0.61823428051194 0.38176571948806 0.88176571948806 32.065 3 S 0.38176571948806 0.88176571948806 0.61823428051194 32.065 4 S 0.11823428051194 0.11823428051194 0.11823428051194 32.065 5 S 0.88176571948806 0.88176571948806 0.88176571948806 32.065 6 S 0.61823428051194 0.11823428051194 0.38176571948806 32.065 7 S 0.38176571948806 0.61823428051194 0.11823428051194 32.065 8 S 0.11823428051194 0.38176571948806 0.61823428051194 32.065 *9 Fe 0.50000000000000 0.00000000000000 0.00000000000000 55.845 10 Fe 0.00000000000000 0.00000000000000 0.50000000000000 55.845 11 Fe 0.00000000000000 0.50000000000000 0.00000000000000 55.845 12 Fe 0.50000000000000 0.50000000000000 0.50000000000000 55.845-------------------------------- unit cell ---------------------------------Lattice vectors: a 5.318512559999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.318512559999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.318512559999999Atomic positions (fractional): *1 S 0.88176571948806 0.61823428051194 0.38176571948806 32.065 > 1 2 S 0.61823428051194 0.38176571948806 0.88176571948806 32.065 > 2 3 S 0.38176571948806 0.88176571948806 0.61823428051194 32.065 > 3 4 S 0.11823428051194 0.11823428051194 0.11823428051194 32.065 > 4 5 S 0.88176571948806 0.88176571948806 0.88176571948806 32.065 > 5 6 S 0.61823428051194 0.11823428051194 0.38176571948806 32.065 > 6 7 S 0.38176571948806 0.61823428051194 0.11823428051194 32.065 > 7 8 S 0.11823428051194 0.38176571948806 0.61823428051194 32.065 > 8 *9 Fe 0.50000000000000 0.00000000000000 0.00000000000000 55.845 > 9 10 Fe 0.00000000000000 0.00000000000000 0.50000000000000 55.845 > 10 11 Fe 0.00000000000000 0.50000000000000 0.00000000000000 55.845 > 11 12 Fe 0.50000000000000 0.50000000000000 0.50000000000000 55.845 > 12-------------------------------- super cell --------------------------------Lattice vectors: a 10.637025119999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.637025119999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.637025119999999Atomic positions (fractional): *1 S 0.44088285974403 0.30911714025597 0.19088285974403 32.065 > 1 2 S 0.94088285974403 0.30911714025597 0.19088285974403 32.065 > 1 3 S 0.44088285974403 0.80911714025597 0.19088285974403 32.065 > 1 4 S 0.94088285974403 0.80911714025597 0.19088285974403 32.065 > 1 5 S 0.44088285974403 0.30911714025597 0.69088285974403 32.065 > 1 6 S 0.94088285974403 0.30911714025597 0.69088285974403 32.065 > 1 7 S 0.44088285974403 0.80911714025597 0.69088285974403 32.065 > 1 8 S 0.94088285974403 0.80911714025597 0.69088285974403 32.065 > 1 9 S 0.30911714025597 0.19088285974403 0.44088285974403 32.065 > 2 10 S 0.80911714025597 0.19088285974403 0.44088285974403 32.065 > 2 11 S 0.30911714025597 0.69088285974403 0.44088285974403 32.065 > 2 12 S 0.80911714025597 0.69088285974403 0.44088285974403 32.065 > 2 13 S 0.30911714025597 0.19088285974403 0.94088285974403 32.065 > 2 14 S 0.80911714025597 0.19088285974403 0.94088285974403 32.065 > 2 15 S 0.30911714025597 0.69088285974403 0.94088285974403 32.065 > 2 16 S 0.80911714025597 0.69088285974403 0.94088285974403 32.065 > 2 17 S 0.19088285974403 0.44088285974403 0.30911714025597 32.065 > 3 18 S 0.69088285974403 0.44088285974403 0.30911714025597 32.065 > 3 19 S 0.19088285974403 0.94088285974403 0.30911714025597 32.065 > 3 20 S 0.69088285974403 0.94088285974403 0.30911714025597 32.065 > 3 21 S 0.19088285974403 0.44088285974403 0.80911714025597 32.065 > 3 22 S 0.69088285974403 0.44088285974403 0.80911714025597 32.065 > 3 23 S 0.19088285974403 0.94088285974403 0.80911714025597 32.065 > 3 24 S 0.69088285974403 0.94088285974403 0.80911714025597 32.065 > 3 25 S 0.05911714025597 0.05911714025597 0.05911714025597 32.065 > 4 26 S 0.55911714025597 0.05911714025597 0.05911714025597 32.065 > 4 27 S 0.05911714025597 0.55911714025597 0.05911714025597 32.065 > 4 28 S 0.55911714025597 0.55911714025597 0.05911714025597 32.065 > 4 29 S 0.05911714025597 0.05911714025597 0.55911714025597 32.065 > 4 30 S 0.55911714025597 0.05911714025597 0.55911714025597 32.065 > 4 31 S 0.05911714025597 0.55911714025597 0.55911714025597 32.065 > 4 32 S 0.55911714025597 0.55911714025597 0.55911714025597 32.065 > 4 33 S 0.44088285974403 0.44088285974403 0.44088285974403 32.065 > 5 34 S 0.94088285974403 0.44088285974403 0.44088285974403 32.065 > 5 35 S 0.44088285974403 0.94088285974403 0.44088285974403 32.065 > 5 36 S 0.94088285974403 0.94088285974403 0.44088285974403 32.065 > 5 37 S 0.44088285974403 0.44088285974403 0.94088285974403 32.065 > 5 38 S 0.94088285974403 0.44088285974403 0.94088285974403 32.065 > 5 39 S 0.44088285974403 0.94088285974403 0.94088285974403 32.065 > 5 40 S 0.94088285974403 0.94088285974403 0.94088285974403 32.065 > 5 41 S 0.30911714025597 0.05911714025597 0.19088285974403 32.065 > 6 42 S 0.80911714025597 0.05911714025597 0.19088285974403 32.065 > 6 43 S 0.30911714025597 0.55911714025597 0.19088285974403 32.065 > 6 44 S 0.80911714025597 0.55911714025597 0.19088285974403 32.065 > 6 45 S 0.30911714025597 0.05911714025597 0.69088285974403 32.065 > 6 46 S 0.80911714025597 0.05911714025597 0.69088285974403 32.065 > 6 47 S 0.30911714025597 0.55911714025597 0.69088285974403 32.065 > 6 48 S 0.80911714025597 0.55911714025597 0.69088285974403 32.065 > 6 49 S 0.19088285974403 0.30911714025597 0.05911714025597 32.065 > 7 50 S 0.69088285974403 0.30911714025597 0.05911714025597 32.065 > 7 51 S 0.19088285974403 0.80911714025597 0.05911714025597 32.065 > 7 52 S 0.69088285974403 0.80911714025597 0.05911714025597 32.065 > 7 53 S 0.19088285974403 0.30911714025597 0.55911714025597 32.065 > 7 54 S 0.69088285974403 0.30911714025597 0.55911714025597 32.065 > 7 55 S 0.19088285974403 0.80911714025597 0.55911714025597 32.065 > 7 56 S 0.69088285974403 0.80911714025597 0.55911714025597 32.065 > 7 57 S 0.05911714025597 0.19088285974403 0.30911714025597 32.065 > 8 58 S 0.55911714025597 0.19088285974403 0.30911714025597 32.065 > 8 59 S 0.05911714025597 0.69088285974403 0.30911714025597 32.065 > 8 60 S 0.55911714025597 0.69088285974403 0.30911714025597 32.065 > 8 61 S 0.05911714025597 0.19088285974403 0.80911714025597 32.065 > 8 62 S 0.55911714025597 0.19088285974403 0.80911714025597 32.065 > 8 63 S 0.05911714025597 0.69088285974403 0.80911714025597 32.065 > 8 64 S 0.55911714025597 0.69088285974403 0.80911714025597 32.065 > 8 *65 Fe 0.25000000000000 0.00000000000000 0.00000000000000 55.845 > 9 66 Fe 0.75000000000000 0.00000000000000 0.00000000000000 55.845 > 9 67 Fe 0.25000000000000 0.50000000000000 0.00000000000000 55.845 > 9 68 Fe 0.75000000000000 0.50000000000000 0.00000000000000 55.845 > 9 69 Fe 0.25000000000000 0.00000000000000 0.50000000000000 55.845 > 9 70 Fe 0.75000000000000 0.00000000000000 0.50000000000000 55.845 > 9 71 Fe 0.25000000000000 0.50000000000000 0.50000000000000 55.845 > 9 72 Fe 0.75000000000000 0.50000000000000 0.50000000000000 55.845 > 9 73 Fe 0.00000000000000 0.00000000000000 0.25000000000000 55.845 > 10 74 Fe 0.50000000000000 0.00000000000000 0.25000000000000 55.845 > 10 75 Fe 0.00000000000000 0.50000000000000 0.25000000000000 55.845 > 10 76 Fe 0.50000000000000 0.50000000000000 0.25000000000000 55.845 > 10 77 Fe 0.00000000000000 0.00000000000000 0.75000000000000 55.845 > 10 78 Fe 0.50000000000000 0.00000000000000 0.75000000000000 55.845 > 10 79 Fe 0.00000000000000 0.50000000000000 0.75000000000000 55.845 > 10 80 Fe 0.50000000000000 0.50000000000000 0.75000000000000 55.845 > 10 81 Fe 0.00000000000000 0.25000000000000 0.00000000000000 55.845 > 11 82 Fe 0.50000000000000 0.25000000000000 0.00000000000000 55.845 > 11 83 Fe 0.00000000000000 0.75000000000000 0.00000000000000 55.845 > 11 84 Fe 0.50000000000000 0.75000000000000 0.00000000000000 55.845 > 11 85 Fe 0.00000000000000 0.25000000000000 0.50000000000000 55.845 > 11 86 Fe 0.50000000000000 0.25000000000000 0.50000000000000 55.845 > 11 87 Fe 0.00000000000000 0.75000000000000 0.50000000000000 55.845 > 11 88 Fe 0.50000000000000 0.75000000000000 0.50000000000000 55.845 > 11 89 Fe 0.25000000000000 0.25000000000000 0.25000000000000 55.845 > 12 90 Fe 0.75000000000000 0.25000000000000 0.25000000000000 55.845 > 12 91 Fe 0.25000000000000 0.75000000000000 0.25000000000000 55.845 > 12 92 Fe 0.75000000000000 0.75000000000000 0.25000000000000 55.845 > 12 93 Fe 0.25000000000000 0.25000000000000 0.75000000000000 55.845 > 12 94 Fe 0.75000000000000 0.25000000000000 0.75000000000000 55.845 > 12 95 Fe 0.25000000000000 0.75000000000000 0.75000000000000 55.845 > 12 96 Fe 0.75000000000000 0.75000000000000 0.75000000000000 55.845 > 12----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 20.9275513 0.0000000 0.0000000 0.0000000 20.9275513 0.0000000 0.0000000 0.0000000 20.9275513-------------------------- Born effective charges -------------------------- 1 S 2.6271555 -0.1002041 -0.0089271 0.0089271 2.6271555 -0.1002041 0.1002041 0.0089271 2.6271555 2 S 2.6271555 -0.1002041 0.0089271 0.0089271 2.6271555 0.1002041 -0.1002041 -0.0089271 2.6271555 3 S 2.6271555 0.1002041 0.0089271 -0.0089271 2.6271555 -0.1002041 -0.1002041 0.0089271 2.6271555 4 S 2.6271555 0.1002041 -0.0089271 -0.0089271 2.6271555 0.1002041 0.1002041 -0.0089271 2.6271555 5 S 2.6271555 0.1002041 -0.0089271 -0.0089271 2.6271555 0.1002041 0.1002041 -0.0089271 2.6271555 6 S 2.6271555 0.1002041 0.0089271 -0.0089271 2.6271555 -0.1002041 -0.1002041 0.0089271 2.6271555 7 S 2.6271555 -0.1002041 0.0089271 0.0089271 2.6271555 0.1002041 -0.1002041 -0.0089271 2.6271555 8 S 2.6271555 -0.1002041 -0.0089271 0.0089271 2.6271555 -0.1002041 0.1002041 0.0089271 2.6271555 9 Fe -5.2543110 0.4643544 -0.0071481 0.0071481 -5.2543110 0.4643544 -0.4643544 0.0071481 -5.2543110 10 Fe -5.2543110 0.4643544 0.0071481 0.0071481 -5.2543110 -0.4643544 0.4643544 -0.0071481 -5.2543110 11 Fe -5.2543110 -0.4643544 0.0071481 -0.0071481 -5.2543110 0.4643544 0.4643544 0.0071481 -5.2543110 12 Fe -5.2543110 -0.4643544 -0.0071481 -0.0071481 -5.2543110 -0.4643544 -0.4643544 -0.0071481 -5.2543110----------------------------------------------------------------------------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: 288/288Permutation basis: 5544/5544Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 234Number of blocks in projector: 234Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 148Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 86Use standard eigh solver.Tree of FC basis block matrices:- (234, 228), data: False|-- (86, 84), data: True|-- (148, 144), data: True-----Solver_atoms: 1 -- 96 / 96Time (Solver_compr_matrix_reshape): 0.002Solver_block: 80 / 80 - Time: 0.151Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.155--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 288/288Permutation basis: 5544/5544Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 234Number of blocks in projector: 234Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 148Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 86Use standard eigh solver.Tree of FC basis block matrices:- (234, 228), data: False|-- (86, 84), data: True|-- (148, 144), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 18:30:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 18:30:23]-------------------------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): [2 2 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pa-3 (205)------------------------------ primitive cell ------------------------------Lattice vectors: a 5.318512559999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.318512559999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.318512559999999Atomic positions (fractional): 1 S 0.88176571948806 0.61823428051194 0.38176571948806 32.065 2 S 0.61823428051194 0.38176571948806 0.88176571948806 32.065 3 S 0.38176571948806 0.88176571948806 0.61823428051194 32.065 4 S 0.11823428051194 0.11823428051194 0.11823428051194 32.065 5 S 0.88176571948806 0.88176571948806 0.88176571948806 32.065 6 S 0.61823428051194 0.11823428051194 0.38176571948806 32.065 7 S 0.38176571948806 0.61823428051194 0.11823428051194 32.065 8 S 0.11823428051194 0.38176571948806 0.61823428051194 32.065 9 Fe 0.50000000000000 0.00000000000000 0.00000000000000 55.845 10 Fe 0.00000000000000 0.00000000000000 0.50000000000000 55.845 11 Fe 0.00000000000000 0.50000000000000 0.00000000000000 55.845 12 Fe 0.50000000000000 0.50000000000000 0.50000000000000 55.845-------------------------------- supercell ---------------------------------Lattice vectors: a 10.637025119999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.637025119999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.637025119999999Atomic positions (fractional): 1 S 0.44088285974403 0.30911714025597 0.19088285974403 32.065 > 1 2 S 0.94088285974403 0.30911714025597 0.19088285974403 32.065 > 1 3 S 0.44088285974403 0.80911714025597 0.19088285974403 32.065 > 1 4 S 0.94088285974403 0.80911714025597 0.19088285974403 32.065 > 1 5 S 0.44088285974403 0.30911714025597 0.69088285974403 32.065 > 1 6 S 0.94088285974403 0.30911714025597 0.69088285974403 32.065 > 1 7 S 0.44088285974403 0.80911714025597 0.69088285974403 32.065 > 1 8 S 0.94088285974403 0.80911714025597 0.69088285974403 32.065 > 1 9 S 0.30911714025597 0.19088285974403 0.44088285974403 32.065 > 9 10 S 0.80911714025597 0.19088285974403 0.44088285974403 32.065 > 9 11 S 0.30911714025597 0.69088285974403 0.44088285974403 32.065 > 9 12 S 0.80911714025597 0.69088285974403 0.44088285974403 32.065 > 9 13 S 0.30911714025597 0.19088285974403 0.94088285974403 32.065 > 9 14 S 0.80911714025597 0.19088285974403 0.94088285974403 32.065 > 9 15 S 0.30911714025597 0.69088285974403 0.94088285974403 32.065 > 9 16 S 0.80911714025597 0.69088285974403 0.94088285974403 32.065 > 9 17 S 0.19088285974403 0.44088285974403 0.30911714025597 32.065 > 17 18 S 0.69088285974403 0.44088285974403 0.30911714025597 32.065 > 17 19 S 0.19088285974403 0.94088285974403 0.30911714025597 32.065 > 17 20 S 0.69088285974403 0.94088285974403 0.30911714025597 32.065 > 17 21 S 0.19088285974403 0.44088285974403 0.80911714025597 32.065 > 17 22 S 0.69088285974403 0.44088285974403 0.80911714025597 32.065 > 17 23 S 0.19088285974403 0.94088285974403 0.80911714025597 32.065 > 17 24 S 0.69088285974403 0.94088285974403 0.80911714025597 32.065 > 17 25 S 0.05911714025597 0.05911714025597 0.05911714025597 32.065 > 25 26 S 0.55911714025597 0.05911714025597 0.05911714025597 32.065 > 25 27 S 0.05911714025597 0.55911714025597 0.05911714025597 32.065 > 25 28 S 0.55911714025597 0.55911714025597 0.05911714025597 32.065 > 25 29 S 0.05911714025597 0.05911714025597 0.55911714025597 32.065 > 25 30 S 0.55911714025597 0.05911714025597 0.55911714025597 32.065 > 25 31 S 0.05911714025597 0.55911714025597 0.55911714025597 32.065 > 25 32 S 0.55911714025597 0.55911714025597 0.55911714025597 32.065 > 25 33 S 0.44088285974403 0.44088285974403 0.44088285974403 32.065 > 33 34 S 0.94088285974403 0.44088285974403 0.44088285974403 32.065 > 33 35 S 0.44088285974403 0.94088285974403 0.44088285974403 32.065 > 33 36 S 0.94088285974403 0.94088285974403 0.44088285974403 32.065 > 33 37 S 0.44088285974403 0.44088285974403 0.94088285974403 32.065 > 33 38 S 0.94088285974403 0.44088285974403 0.94088285974403 32.065 > 33 39 S 0.44088285974403 0.94088285974403 0.94088285974403 32.065 > 33 40 S 0.94088285974403 0.94088285974403 0.94088285974403 32.065 > 33 41 S 0.30911714025597 0.05911714025597 0.19088285974403 32.065 > 41 42 S 0.80911714025597 0.05911714025597 0.19088285974403 32.065 > 41 43 S 0.30911714025597 0.55911714025597 0.19088285974403 32.065 > 41 44 S 0.80911714025597 0.55911714025597 0.19088285974403 32.065 > 41 45 S 0.30911714025597 0.05911714025597 0.69088285974403 32.065 > 41 46 S 0.80911714025597 0.05911714025597 0.69088285974403 32.065 > 41 47 S 0.30911714025597 0.55911714025597 0.69088285974403 32.065 > 41 48 S 0.80911714025597 0.55911714025597 0.69088285974403 32.065 > 41 49 S 0.19088285974403 0.30911714025597 0.05911714025597 32.065 > 49 50 S 0.69088285974403 0.30911714025597 0.05911714025597 32.065 > 49 51 S 0.19088285974403 0.80911714025597 0.05911714025597 32.065 > 49 52 S 0.69088285974403 0.80911714025597 0.05911714025597 32.065 > 49 53 S 0.19088285974403 0.30911714025597 0.55911714025597 32.065 > 49 54 S 0.69088285974403 0.30911714025597 0.55911714025597 32.065 > 49 55 S 0.19088285974403 0.80911714025597 0.55911714025597 32.065 > 49 56 S 0.69088285974403 0.80911714025597 0.55911714025597 32.065 > 49 57 S 0.05911714025597 0.19088285974403 0.30911714025597 32.065 > 57 58 S 0.55911714025597 0.19088285974403 0.30911714025597 32.065 > 57 59 S 0.05911714025597 0.69088285974403 0.30911714025597 32.065 > 57 60 S 0.55911714025597 0.69088285974403 0.30911714025597 32.065 > 57 61 S 0.05911714025597 0.19088285974403 0.80911714025597 32.065 > 57 62 S 0.55911714025597 0.19088285974403 0.80911714025597 32.065 > 57 63 S 0.05911714025597 0.69088285974403 0.80911714025597 32.065 > 57 64 S 0.55911714025597 0.69088285974403 0.80911714025597 32.065 > 57 65 Fe 0.25000000000000 0.00000000000000 0.00000000000000 55.845 > 65 66 Fe 0.75000000000000 0.00000000000000 0.00000000000000 55.845 > 65 67 Fe 0.25000000000000 0.50000000000000 0.00000000000000 55.845 > 65 68 Fe 0.75000000000000 0.50000000000000 0.00000000000000 55.845 > 65 69 Fe 0.25000000000000 0.00000000000000 0.50000000000000 55.845 > 65 70 Fe 0.75000000000000 0.00000000000000 0.50000000000000 55.845 > 65 71 Fe 0.25000000000000 0.50000000000000 0.50000000000000 55.845 > 65 72 Fe 0.75000000000000 0.50000000000000 0.50000000000000 55.845 > 65 73 Fe 0.00000000000000 0.00000000000000 0.25000000000000 55.845 > 73 74 Fe 0.50000000000000 0.00000000000000 0.25000000000000 55.845 > 73 75 Fe 0.00000000000000 0.50000000000000 0.25000000000000 55.845 > 73 76 Fe 0.50000000000000 0.50000000000000 0.25000000000000 55.845 > 73 77 Fe 0.00000000000000 0.00000000000000 0.75000000000000 55.845 > 73 78 Fe 0.50000000000000 0.00000000000000 0.75000000000000 55.845 > 73 79 Fe 0.00000000000000 0.50000000000000 0.75000000000000 55.845 > 73 80 Fe 0.50000000000000 0.50000000000000 0.75000000000000 55.845 > 73 81 Fe 0.00000000000000 0.25000000000000 0.00000000000000 55.845 > 81 82 Fe 0.50000000000000 0.25000000000000 0.00000000000000 55.845 > 81 83 Fe 0.00000000000000 0.75000000000000 0.00000000000000 55.845 > 81 84 Fe 0.50000000000000 0.75000000000000 0.00000000000000 55.845 > 81 85 Fe 0.00000000000000 0.25000000000000 0.50000000000000 55.845 > 81 86 Fe 0.50000000000000 0.25000000000000 0.50000000000000 55.845 > 81 87 Fe 0.00000000000000 0.75000000000000 0.50000000000000 55.845 > 81 88 Fe 0.50000000000000 0.75000000000000 0.50000000000000 55.845 > 81 89 Fe 0.25000000000000 0.25000000000000 0.25000000000000 55.845 > 89 90 Fe 0.75000000000000 0.25000000000000 0.25000000000000 55.845 > 89 91 Fe 0.25000000000000 0.75000000000000 0.25000000000000 55.845 > 89 92 Fe 0.75000000000000 0.75000000000000 0.25000000000000 55.845 > 89 93 Fe 0.25000000000000 0.25000000000000 0.75000000000000 55.845 > 89 94 Fe 0.75000000000000 0.25000000000000 0.75000000000000 55.845 > 89 95 Fe 0.25000000000000 0.75000000000000 0.75000000000000 55.845 > 89 96 Fe 0.75000000000000 0.75000000000000 0.75000000000000 55.845 > 89----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 20.9275513 0.0000000 0.0000000 0.0000000 20.9275513 0.0000000 0.0000000 0.0000000 20.9275513-------------------------- Born effective charges -------------------------- 1 S 2.6271555 -0.1002041 -0.0089271 0.0089271 2.6271555 -0.1002041 0.1002041 0.0089271 2.6271555 2 S 2.6271555 -0.1002041 0.0089271 0.0089271 2.6271555 0.1002041 -0.1002041 -0.0089271 2.6271555 3 S 2.6271555 0.1002041 0.0089271 -0.0089271 2.6271555 -0.1002041 -0.1002041 0.0089271 2.6271555 4 S 2.6271555 0.1002041 -0.0089271 -0.0089271 2.6271555 0.1002041 0.1002041 -0.0089271 2.6271555 5 S 2.6271555 0.1002041 -0.0089271 -0.0089271 2.6271555 0.1002041 0.1002041 -0.0089271 2.6271555 6 S 2.6271555 0.1002041 0.0089271 -0.0089271 2.6271555 -0.1002041 -0.1002041 0.0089271 2.6271555 7 S 2.6271555 -0.1002041 0.0089271 0.0089271 2.6271555 0.1002041 -0.1002041 -0.0089271 2.6271555 8 S 2.6271555 -0.1002041 -0.0089271 0.0089271 2.6271555 -0.1002041 0.1002041 0.0089271 2.6271555 9 Fe -5.2543110 0.4643544 -0.0071481 0.0071481 -5.2543110 0.4643544 -0.4643544 0.0071481 -5.2543110 10 Fe -5.2543110 0.4643544 0.0071481 0.0071481 -5.2543110 -0.4643544 0.4643544 -0.0071481 -5.2543110 11 Fe -5.2543110 -0.4643544 0.0071481 -0.0071481 -5.2543110 0.4643544 0.4643544 0.0071481 -5.2543110 12 Fe -5.2543110 -0.4643544 -0.0071481 -0.0071481 -5.2543110 -0.4643544 -0.4643544 -0.0071481 -5.2543110----------------------------------------------------------------------------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]Computing fc3[ 65, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000010 (yyy) -0.00000010 (yyy) -0.00000010 (yyy)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000038 (yx) 0.00000038 (yx) 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 18:30:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 18:30:27]-------------------------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): [2 2 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pa-3 (205)------------------------------ primitive cell ------------------------------Lattice vectors: a 5.318512559999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.318512559999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.318512559999999Atomic positions (fractional): 1 S 0.88176571948806 0.61823428051194 0.38176571948806 32.065 2 S 0.61823428051194 0.38176571948806 0.88176571948806 32.065 3 S 0.38176571948806 0.88176571948806 0.61823428051194 32.065 4 S 0.11823428051194 0.11823428051194 0.11823428051194 32.065 5 S 0.88176571948806 0.88176571948806 0.88176571948806 32.065 6 S 0.61823428051194 0.11823428051194 0.38176571948806 32.065 7 S 0.38176571948806 0.61823428051194 0.11823428051194 32.065 8 S 0.11823428051194 0.38176571948806 0.61823428051194 32.065 9 Fe 0.50000000000000 0.00000000000000 0.00000000000000 55.845 10 Fe 0.00000000000000 0.00000000000000 0.50000000000000 55.845 11 Fe 0.00000000000000 0.50000000000000 0.00000000000000 55.845 12 Fe 0.50000000000000 0.50000000000000 0.50000000000000 55.845-------------------------------- supercell ---------------------------------Lattice vectors: a 10.637025119999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.637025119999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.637025119999999Atomic positions (fractional): 1 S 0.44088285974403 0.30911714025597 0.19088285974403 32.065 > 1 2 S 0.94088285974403 0.30911714025597 0.19088285974403 32.065 > 1 3 S 0.44088285974403 0.80911714025597 0.19088285974403 32.065 > 1 4 S 0.94088285974403 0.80911714025597 0.19088285974403 32.065 > 1 5 S 0.44088285974403 0.30911714025597 0.69088285974403 32.065 > 1 6 S 0.94088285974403 0.30911714025597 0.69088285974403 32.065 > 1 7 S 0.44088285974403 0.80911714025597 0.69088285974403 32.065 > 1 8 S 0.94088285974403 0.80911714025597 0.69088285974403 32.065 > 1 9 S 0.30911714025597 0.19088285974403 0.44088285974403 32.065 > 9 10 S 0.80911714025597 0.19088285974403 0.44088285974403 32.065 > 9 11 S 0.30911714025597 0.69088285974403 0.44088285974403 32.065 > 9 12 S 0.80911714025597 0.69088285974403 0.44088285974403 32.065 > 9 13 S 0.30911714025597 0.19088285974403 0.94088285974403 32.065 > 9 14 S 0.80911714025597 0.19088285974403 0.94088285974403 32.065 > 9 15 S 0.30911714025597 0.69088285974403 0.94088285974403 32.065 > 9 16 S 0.80911714025597 0.69088285974403 0.94088285974403 32.065 > 9 17 S 0.19088285974403 0.44088285974403 0.30911714025597 32.065 > 17 18 S 0.69088285974403 0.44088285974403 0.30911714025597 32.065 > 17 19 S 0.19088285974403 0.94088285974403 0.30911714025597 32.065 > 17 20 S 0.69088285974403 0.94088285974403 0.30911714025597 32.065 > 17 21 S 0.19088285974403 0.44088285974403 0.80911714025597 32.065 > 17 22 S 0.69088285974403 0.44088285974403 0.80911714025597 32.065 > 17 23 S 0.19088285974403 0.94088285974403 0.80911714025597 32.065 > 17 24 S 0.69088285974403 0.94088285974403 0.80911714025597 32.065 > 17 25 S 0.05911714025597 0.05911714025597 0.05911714025597 32.065 > 25 26 S 0.55911714025597 0.05911714025597 0.05911714025597 32.065 > 25 27 S 0.05911714025597 0.55911714025597 0.05911714025597 32.065 > 25 28 S 0.55911714025597 0.55911714025597 0.05911714025597 32.065 > 25 29 S 0.05911714025597 0.05911714025597 0.55911714025597 32.065 > 25 30 S 0.55911714025597 0.05911714025597 0.55911714025597 32.065 > 25 31 S 0.05911714025597 0.55911714025597 0.55911714025597 32.065 > 25 32 S 0.55911714025597 0.55911714025597 0.55911714025597 32.065 > 25 33 S 0.44088285974403 0.44088285974403 0.44088285974403 32.065 > 33 34 S 0.94088285974403 0.44088285974403 0.44088285974403 32.065 > 33 35 S 0.44088285974403 0.94088285974403 0.44088285974403 32.065 > 33 36 S 0.94088285974403 0.94088285974403 0.44088285974403 32.065 > 33 37 S 0.44088285974403 0.44088285974403 0.94088285974403 32.065 > 33 38 S 0.94088285974403 0.44088285974403 0.94088285974403 32.065 > 33 39 S 0.44088285974403 0.94088285974403 0.94088285974403 32.065 > 33 40 S 0.94088285974403 0.94088285974403 0.94088285974403 32.065 > 33 41 S 0.30911714025597 0.05911714025597 0.19088285974403 32.065 > 41 42 S 0.80911714025597 0.05911714025597 0.19088285974403 32.065 > 41 43 S 0.30911714025597 0.55911714025597 0.19088285974403 32.065 > 41 44 S 0.80911714025597 0.55911714025597 0.19088285974403 32.065 > 41 45 S 0.30911714025597 0.05911714025597 0.69088285974403 32.065 > 41 46 S 0.80911714025597 0.05911714025597 0.69088285974403 32.065 > 41 47 S 0.30911714025597 0.55911714025597 0.69088285974403 32.065 > 41 48 S 0.80911714025597 0.55911714025597 0.69088285974403 32.065 > 41 49 S 0.19088285974403 0.30911714025597 0.05911714025597 32.065 > 49 50 S 0.69088285974403 0.30911714025597 0.05911714025597 32.065 > 49 51 S 0.19088285974403 0.80911714025597 0.05911714025597 32.065 > 49 52 S 0.69088285974403 0.80911714025597 0.05911714025597 32.065 > 49 53 S 0.19088285974403 0.30911714025597 0.55911714025597 32.065 > 49 54 S 0.69088285974403 0.30911714025597 0.55911714025597 32.065 > 49 55 S 0.19088285974403 0.80911714025597 0.55911714025597 32.065 > 49 56 S 0.69088285974403 0.80911714025597 0.55911714025597 32.065 > 49 57 S 0.05911714025597 0.19088285974403 0.30911714025597 32.065 > 57 58 S 0.55911714025597 0.19088285974403 0.30911714025597 32.065 > 57 59 S 0.05911714025597 0.69088285974403 0.30911714025597 32.065 > 57 60 S 0.55911714025597 0.69088285974403 0.30911714025597 32.065 > 57 61 S 0.05911714025597 0.19088285974403 0.80911714025597 32.065 > 57 62 S 0.55911714025597 0.19088285974403 0.80911714025597 32.065 > 57 63 S 0.05911714025597 0.69088285974403 0.80911714025597 32.065 > 57 64 S 0.55911714025597 0.69088285974403 0.80911714025597 32.065 > 57 65 Fe 0.25000000000000 0.00000000000000 0.00000000000000 55.845 > 65 66 Fe 0.75000000000000 0.00000000000000 0.00000000000000 55.845 > 65 67 Fe 0.25000000000000 0.50000000000000 0.00000000000000 55.845 > 65 68 Fe 0.75000000000000 0.50000000000000 0.00000000000000 55.845 > 65 69 Fe 0.25000000000000 0.00000000000000 0.50000000000000 55.845 > 65 70 Fe 0.75000000000000 0.00000000000000 0.50000000000000 55.845 > 65 71 Fe 0.25000000000000 0.50000000000000 0.50000000000000 55.845 > 65 72 Fe 0.75000000000000 0.50000000000000 0.50000000000000 55.845 > 65 73 Fe 0.00000000000000 0.00000000000000 0.25000000000000 55.845 > 73 74 Fe 0.50000000000000 0.00000000000000 0.25000000000000 55.845 > 73 75 Fe 0.00000000000000 0.50000000000000 0.25000000000000 55.845 > 73 76 Fe 0.50000000000000 0.50000000000000 0.25000000000000 55.845 > 73 77 Fe 0.00000000000000 0.00000000000000 0.75000000000000 55.845 > 73 78 Fe 0.50000000000000 0.00000000000000 0.75000000000000 55.845 > 73 79 Fe 0.00000000000000 0.50000000000000 0.75000000000000 55.845 > 73 80 Fe 0.50000000000000 0.50000000000000 0.75000000000000 55.845 > 73 81 Fe 0.00000000000000 0.25000000000000 0.00000000000000 55.845 > 81 82 Fe 0.50000000000000 0.25000000000000 0.00000000000000 55.845 > 81 83 Fe 0.00000000000000 0.75000000000000 0.00000000000000 55.845 > 81 84 Fe 0.50000000000000 0.75000000000000 0.00000000000000 55.845 > 81 85 Fe 0.00000000000000 0.25000000000000 0.50000000000000 55.845 > 81 86 Fe 0.50000000000000 0.25000000000000 0.50000000000000 55.845 > 81 87 Fe 0.00000000000000 0.75000000000000 0.50000000000000 55.845 > 81 88 Fe 0.50000000000000 0.75000000000000 0.50000000000000 55.845 > 81 89 Fe 0.25000000000000 0.25000000000000 0.25000000000000 55.845 > 89 90 Fe 0.75000000000000 0.25000000000000 0.25000000000000 55.845 > 89 91 Fe 0.25000000000000 0.75000000000000 0.25000000000000 55.845 > 89 92 Fe 0.75000000000000 0.75000000000000 0.25000000000000 55.845 > 89 93 Fe 0.25000000000000 0.25000000000000 0.75000000000000 55.845 > 89 94 Fe 0.75000000000000 0.25000000000000 0.75000000000000 55.845 > 89 95 Fe 0.25000000000000 0.75000000000000 0.75000000000000 55.845 > 89 96 Fe 0.75000000000000 0.75000000000000 0.75000000000000 55.845 > 89----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 20.9275513 0.0000000 0.0000000 0.0000000 20.9275513 0.0000000 0.0000000 0.0000000 20.9275513-------------------------- Born effective charges -------------------------- 1 S 2.6271555 -0.1002041 -0.0089271 0.0089271 2.6271555 -0.1002041 0.1002041 0.0089271 2.6271555 2 S 2.6271555 -0.1002041 0.0089271 0.0089271 2.6271555 0.1002041 -0.1002041 -0.0089271 2.6271555 3 S 2.6271555 0.1002041 0.0089271 -0.0089271 2.6271555 -0.1002041 -0.1002041 0.0089271 2.6271555 4 S 2.6271555 0.1002041 -0.0089271 -0.0089271 2.6271555 0.1002041 0.1002041 -0.0089271 2.6271555 5 S 2.6271555 0.1002041 -0.0089271 -0.0089271 2.6271555 0.1002041 0.1002041 -0.0089271 2.6271555 6 S 2.6271555 0.1002041 0.0089271 -0.0089271 2.6271555 -0.1002041 -0.1002041 0.0089271 2.6271555 7 S 2.6271555 -0.1002041 0.0089271 0.0089271 2.6271555 0.1002041 -0.1002041 -0.0089271 2.6271555 8 S 2.6271555 -0.1002041 -0.0089271 0.0089271 2.6271555 -0.1002041 0.1002041 0.0089271 2.6271555 9 Fe -5.2543110 0.4643544 -0.0071481 0.0071481 -5.2543110 0.4643544 -0.4643544 0.0071481 -5.2543110 10 Fe -5.2543110 0.4643544 0.0071481 0.0071481 -5.2543110 -0.4643544 0.4643544 -0.0071481 -5.2543110 11 Fe -5.2543110 -0.4643544 0.0071481 -0.0071481 -5.2543110 0.4643544 0.4643544 0.0071481 -5.2543110 12 Fe -5.2543110 -0.4643544 -0.0071481 -0.0071481 -5.2543110 -0.4643544 -0.4643544 -0.0071481 -5.2543110----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000010 (yyy) -0.00000010 (yyy) -0.00000010 (yyy)Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 9 9 9 ]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: 0.78, Number of G-points: 305, Lambda: 0.37Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/45) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 45Calculating 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 6.658 ( 0.000 0.000 0.000) 0.000 6.691 ( 0.000 0.000 0.000) 0.000 6.691 ( 0.000 0.000 0.000) 0.000 6.691 ( 0.000 0.000 0.000) 0.000 7.509 ( 0.000 0.000 0.000) 0.000 7.509 ( 0.000 0.000 0.000) 0.000 9.204 ( 0.000 0.000 0.000) 0.000 9.204 ( 0.000 0.000 0.000) 0.000 9.204 ( 0.000 0.000 0.000) 0.000 10.256 ( 0.000 0.000 0.000) 0.000 10.482 ( 0.000 0.000 0.000) 0.000 10.482 ( 0.000 0.000 0.000) 0.000 10.695 ( 0.000 0.000 0.000) 0.000 10.695 ( 0.000 0.000 0.000) 0.000 10.695 ( 0.000 0.000 0.000) 0.000 10.898 ( 0.000 0.000 0.000) 0.000 10.898 ( 0.000 0.000 0.000) 0.000 10.898 ( 0.000 0.000 0.000) 0.000 11.334 ( 0.000 0.000 0.000) 0.000 11.436 ( 0.000 0.000 0.000) 0.000 11.436 ( 0.000 0.000 0.000) 0.000 11.436 ( 0.000 0.000 0.000) 0.000 11.627 ( 0.000 0.000 0.000) 0.000 11.627 ( 0.000 0.000 0.000) 0.000 11.989 ( 0.000 0.000 0.000) 0.000 11.989 ( 0.000 0.000 0.000) 0.000 11.989 ( 0.000 0.000 0.000) 0.000 12.347 ( 0.000 0.000 0.000) 0.000 12.347 ( 0.000 0.000 0.000) 0.000 12.347 ( 0.000 0.000 0.000) 0.000 13.243 ( 0.000 0.000 0.000) 0.000 13.243 ( 0.000 0.000 0.000) 0.000 13.243 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/45) =======================q-point: ( 0.11 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.004 ( 47.984 0.000 0.000) 47.984 1.021 ( 48.481 0.000 0.000) 48.481 1.938 ( 91.264 0.000 0.000) 91.264 6.546 ( -14.385 0.000 0.000) 14.385 6.652 ( -3.569 0.000 0.000) 3.569 6.781 ( 8.497 0.000 0.000) 8.497 6.863 ( 15.936 0.000 0.000) 15.936 7.438 ( -3.278 0.000 0.000) 3.278 7.583 ( 6.852 0.000 0.000) 6.852 9.162 ( -3.842 0.000 0.000) 3.842 9.174 ( -7.558 0.000 0.000) 7.558 9.181 ( -2.608 0.000 0.000) 2.608 10.205 ( -4.656 0.000 0.000) 4.656 10.388 ( -10.013 0.000 0.000) 10.013 10.538 ( 4.865 0.000 0.000) 4.865 10.614 ( -9.733 0.000 0.000) 9.733 10.653 ( -7.687 0.000 0.000) 7.687 10.778 ( -7.237 0.000 0.000) 7.237 10.800 ( 8.094 0.000 0.000) 8.094 10.824 ( -7.042 0.000 0.000) 7.042 11.054 ( 3.996 0.000 0.000) 3.996 11.109 ( -7.750 0.000 0.000) 7.750 11.236 ( -9.815 0.000 0.000) 9.815 11.309 ( -6.948 0.000 0.000) 6.948 11.465 ( -10.828 0.000 0.000) 10.828 11.578 ( -4.360 0.000 0.000) 4.360 11.771 ( 17.037 0.000 0.000) 17.037 12.084 ( 5.743 0.000 0.000) 5.743 12.202 ( 7.206 0.000 0.000) 7.206 12.220 ( 16.342 0.000 0.000) 16.342 12.326 ( -2.037 0.000 0.000) 2.037 12.366 ( 7.770 0.000 0.000) 7.770 13.181 ( -5.480 0.000 0.000) 5.480 13.218 ( -2.381 0.000 0.000) 2.381 13.280 ( 3.298 0.000 0.000) 3.298 14.102 ( -5.558 0.000 0.000) 5.558======================= Grid point 2 (3/45) =======================q-point: ( 0.22 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.003 ( 47.610 0.000 0.000) 47.610 2.019 ( 46.917 0.000 0.000) 46.917 3.777 ( 83.564 0.000 0.000) 83.564 6.135 ( -23.713 0.000 0.000) 23.713 6.357 ( -24.873 0.000 0.000) 24.873 7.035 ( 15.466 0.000 0.000) 15.466 7.317 ( 26.181 0.000 0.000) 26.181 7.544 ( 13.824 0.000 0.000) 13.824 7.779 ( 11.446 0.000 0.000) 11.446 8.965 ( -12.041 0.000 0.000) 12.041 9.056 ( -5.829 0.000 0.000) 5.829 9.065 ( -9.489 0.000 0.000) 9.489 10.070 ( -8.124 0.000 0.000) 8.124 10.079 ( -17.691 0.000 0.000) 17.691 10.231 ( -24.510 0.000 0.000) 24.510 10.313 ( -20.136 0.000 0.000) 20.136 10.658 ( 5.874 0.000 0.000) 5.874 10.681 ( -6.122 0.000 0.000) 6.122 10.729 ( -0.333 0.000 0.000) 0.333 10.863 ( -5.984 0.000 0.000) 5.984 10.999 ( -1.836 0.000 0.000) 1.836 11.141 ( -1.090 0.000 0.000) 1.090 11.209 ( -2.981 0.000 0.000) 2.981 11.230 ( 10.291 0.000 0.000) 10.291 11.337 ( -1.678 0.000 0.000) 1.678 11.501 ( 1.067 0.000 0.000) 1.067 12.102 ( 14.183 0.000 0.000) 14.183 12.156 ( -5.710 0.000 0.000) 5.710 12.175 ( 3.152 0.000 0.000) 3.152 12.258 ( -4.524 0.000 0.000) 4.524 12.530 ( 11.035 0.000 0.000) 11.035 12.686 ( 16.246 0.000 0.000) 16.246 13.059 ( -4.091 0.000 0.000) 4.091 13.141 ( -4.920 0.000 0.000) 4.920 13.361 ( 3.898 0.000 0.000) 3.898 13.940 ( -9.630 0.000 0.000) 9.630======================= Grid point 3 (4/45) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.975 ( 44.496 0.000 0.000) 44.496 2.990 ( 46.778 0.000 0.000) 46.778 5.171 ( 17.977 0.000 0.000) 17.977 5.697 ( -36.666 0.000 0.000) 36.666 5.812 ( 24.404 0.000 0.000) 24.404 7.409 ( 19.734 0.000 0.000) 19.734 7.883 ( 25.526 0.000 0.000) 25.526 7.926 ( 19.649 0.000 0.000) 19.649 8.044 ( 14.545 0.000 0.000) 14.545 8.678 ( -15.517 0.000 0.000) 15.517 8.741 ( -22.559 0.000 0.000) 22.559 8.950 ( -3.179 0.000 0.000) 3.179 9.688 ( -26.085 0.000 0.000) 26.085 9.729 ( -14.258 0.000 0.000) 14.258 9.865 ( -11.848 0.000 0.000) 11.848 9.900 ( -18.221 0.000 0.000) 18.221 10.558 ( -5.518 0.000 0.000) 5.518 10.642 ( -11.673 0.000 0.000) 11.673 10.731 ( 0.577 0.000 0.000) 0.577 10.753 ( 2.709 0.000 0.000) 2.709 11.003 ( 2.121 0.000 0.000) 2.121 11.134 ( -0.156 0.000 0.000) 0.156 11.168 ( -1.387 0.000 0.000) 1.387 11.241 ( -5.621 0.000 0.000) 5.621 11.464 ( 11.649 0.000 0.000) 11.649 11.685 ( 11.247 0.000 0.000) 11.247 12.032 ( -5.602 0.000 0.000) 5.602 12.129 ( -7.958 0.000 0.000) 7.958 12.252 ( 5.442 0.000 0.000) 5.442 12.351 ( 9.444 0.000 0.000) 9.444 12.614 ( -1.705 0.000 0.000) 1.705 12.895 ( -2.354 0.000 0.000) 2.354 13.093 ( 6.122 0.000 0.000) 6.122 13.101 ( 7.519 0.000 0.000) 7.519 13.419 ( 1.190 0.000 0.000) 1.190 13.718 ( -11.115 0.000 0.000) 11.115======================= Grid point 4 (5/45) =======================q-point: ( 0.44 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.872 ( 41.191 0.000 0.000) 41.191 3.952 ( 45.143 0.000 0.000) 45.143 4.684 ( -35.959 0.000 0.000) 35.959 4.867 ( -42.157 0.000 0.000) 42.157 6.982 ( 58.321 0.000 0.000) 58.321 7.802 ( 9.455 0.000 0.000) 9.455 8.119 ( -29.592 0.000 0.000) 29.592 8.200 ( 7.680 0.000 0.000) 7.680 8.241 ( 6.216 0.000 0.000) 6.216 8.314 ( -19.095 0.000 0.000) 19.095 8.476 ( 24.174 0.000 0.000) 24.174 8.909 ( -9.686 0.000 0.000) 9.686 9.279 ( -2.448 0.000 0.000) 2.448 9.537 ( -3.288 0.000 0.000) 3.288 9.554 ( -17.721 0.000 0.000) 17.721 9.602 ( -9.304 0.000 0.000) 9.304 10.463 ( -3.017 0.000 0.000) 3.017 10.466 ( -4.107 0.000 0.000) 4.107 10.751 ( 1.165 0.000 0.000) 1.165 10.771 ( -0.490 0.000 0.000) 0.490 11.070 ( 3.653 0.000 0.000) 3.653 11.130 ( 0.046 0.000 0.000) 0.046 11.134 ( -2.229 0.000 0.000) 2.229 11.153 ( -2.507 0.000 0.000) 2.507 11.705 ( 11.255 0.000 0.000) 11.255 11.855 ( 4.950 0.000 0.000) 4.950 11.933 ( -10.446 0.000 0.000) 10.446 11.935 ( -3.729 0.000 0.000) 3.729 12.438 ( 12.037 0.000 0.000) 12.037 12.494 ( 4.520 0.000 0.000) 4.520 12.561 ( -2.541 0.000 0.000) 2.541 12.704 ( -12.263 0.000 0.000) 12.263 13.278 ( 8.078 0.000 0.000) 8.078 13.288 ( 9.446 0.000 0.000) 9.446 13.398 ( -3.344 0.000 0.000) 3.344 13.492 ( -10.284 0.000 0.000) 10.284======================= Grid point 10 (6/45) =======================q-point: ( 0.11 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.436 ( 34.838 33.929 0.000) 48.629 1.907 ( 43.655 45.272 0.000) 62.891 2.415 ( 56.855 56.131 0.000) 79.895 6.632 ( -13.239 7.405 0.000) 15.169 6.671 ( -0.256 -0.589 0.000) 0.642 6.719 ( 15.308 -12.700 0.000) 19.890 6.955 ( 8.242 15.579 0.000) 17.625 7.397 ( -5.741 -4.099 0.000) 7.054 7.594 ( 5.745 4.473 0.000) 7.281 9.071 ( -5.903 -5.538 0.000) 8.094 9.147 ( -1.980 -3.161 0.000) 3.730 9.169 ( -4.581 -3.843 0.000) 5.979 10.152 ( -5.041 -4.884 0.000) 7.019 10.353 ( -5.076 -10.597 0.000) 11.750 10.403 ( -15.763 -8.326 0.000) 17.827 10.563 ( -3.700 -2.334 0.000) 4.375 10.598 ( -12.851 -12.522 0.000) 17.943 10.747 ( 4.708 -1.785 0.000) 5.035 10.814 ( 1.026 4.194 0.000) 4.318 10.850 ( 3.174 -4.835 0.000) 5.784 10.950 ( -1.999 6.498 0.000) 6.798 11.074 ( -0.437 -1.223 0.000) 1.298 11.136 ( -7.215 -7.675 0.000) 10.534 11.398 ( -3.313 0.088 0.000) 3.314 11.430 ( -3.445 -6.651 0.000) 7.490 11.548 ( -3.206 -1.980 0.000) 3.768 11.739 ( 8.827 8.265 0.000) 12.092 12.137 ( 2.374 1.279 0.000) 2.697 12.272 ( -3.602 -1.141 0.000) 3.779 12.291 ( 7.712 1.629 0.000) 7.882 12.385 ( 2.717 11.139 0.000) 11.465 12.465 ( 16.256 11.841 0.000) 20.111 13.141 ( -3.236 -5.980 0.000) 6.799 13.216 ( -5.456 2.968 0.000) 6.211 13.259 ( 3.410 -1.924 0.000) 3.915 14.097 ( -2.974 -3.078 0.000) 4.280======================= Grid point 11 (7/45) =======================q-point: ( 0.22 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.264 ( 42.227 22.141 0.000) 47.679 2.647 ( 35.289 50.906 0.000) 61.941 3.962 ( 77.992 18.683 0.000) 80.198 6.231 ( -23.363 9.001 0.000) 25.037 6.465 ( -21.708 9.195 0.000) 23.575 7.172 ( 12.555 11.901 0.000) 17.299 7.174 ( 26.343 -13.045 0.000) 29.396 7.424 ( 11.212 -11.819 0.000) 16.291 7.807 ( 13.361 5.109 0.000) 14.304 8.926 ( -8.142 -4.014 0.000) 9.077 9.022 ( -8.596 -3.592 0.000) 9.317 9.046 ( -8.667 -1.764 0.000) 8.845 9.967 ( -22.940 -14.868 0.000) 27.337 9.987 ( -11.166 -7.562 0.000) 13.486 10.124 ( -15.888 -3.578 0.000) 16.285 10.246 ( -17.084 -6.923 0.000) 18.434 10.539 ( -0.559 -4.577 0.000) 4.611 10.755 ( -4.676 0.394 0.000) 4.693 10.840 ( -1.406 8.236 0.000) 8.356 10.901 ( -0.166 3.594 0.000) 3.598 11.007 ( -0.627 -11.075 0.000) 11.093 11.007 ( 3.354 -0.668 0.000) 3.420 11.115 ( 3.413 -0.609 0.000) 3.467 11.306 ( -0.787 3.946 0.000) 4.023 11.412 ( 0.224 0.563 0.000) 0.606 11.457 ( -1.292 -2.762 0.000) 3.049 12.013 ( 11.735 0.406 0.000) 11.743 12.129 ( -2.726 -3.334 0.000) 4.307 12.198 ( -1.656 -1.637 0.000) 2.329 12.365 ( 0.524 7.982 0.000) 8.000 12.556 ( 9.282 2.963 0.000) 9.743 12.800 ( 14.498 9.291 0.000) 17.220 13.049 ( -5.312 -7.287 0.000) 9.018 13.089 ( -4.536 2.671 0.000) 5.264 13.348 ( 4.387 -1.356 0.000) 4.591 13.968 ( -8.720 0.736 0.000) 8.751======================= Grid point 12 (8/45) =======================q-point: ( 0.33 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.153 ( 42.285 16.473 0.000) 45.380 3.427 ( 38.959 37.841 0.000) 54.312 5.291 ( 17.347 11.433 0.000) 20.776 5.856 ( -34.268 14.544 0.000) 37.227 5.904 ( 23.038 8.964 0.000) 24.720 7.492 ( 17.534 6.388 0.000) 18.662 7.741 ( 25.386 -12.558 0.000) 28.322 7.752 ( 17.400 -14.875 0.000) 22.891 8.123 ( 16.469 7.771 0.000) 18.210 8.714 ( -12.762 2.123 0.000) 12.937 8.742 ( -21.393 0.029 0.000) 21.393 8.861 ( -5.268 -8.594 0.000) 10.080 9.500 ( -21.124 -12.615 0.000) 24.604 9.684 ( -16.614 -11.552 0.000) 20.235 9.769 ( -15.841 0.491 0.000) 15.848 9.934 ( -13.466 -2.037 0.000) 13.619 10.502 ( -2.867 -4.037 0.000) 4.951 10.580 ( -9.499 -3.348 0.000) 10.071 10.827 ( -0.032 5.320 0.000) 5.320 10.862 ( -1.142 8.331 0.000) 8.409 11.027 ( -0.069 -8.718 0.000) 8.719 11.075 ( 3.493 1.721 0.000) 3.894 11.120 ( -2.093 2.475 0.000) 3.242 11.316 ( -4.577 3.448 0.000) 5.730 11.422 ( 9.578 -3.521 0.000) 10.205 11.630 ( 10.982 -5.123 0.000) 12.118 12.040 ( -5.551 -5.442 0.000) 7.774 12.044 ( -3.785 1.443 0.000) 4.050 12.343 ( 10.260 -0.702 0.000) 10.284 12.367 ( 0.493 7.897 0.000) 7.913 12.635 ( -1.128 2.245 0.000) 2.512 12.858 ( -8.674 -4.118 0.000) 9.602 13.112 ( 10.965 3.303 0.000) 11.451 13.119 ( 7.133 1.435 0.000) 7.276 13.418 ( 1.836 -0.255 0.000) 1.854 13.757 ( -10.968 2.316 0.000) 11.210======================= Grid point 13 (9/45) =======================q-point: ( 0.44 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.014 ( 39.815 13.317 0.000) 41.983 4.254 ( 39.513 27.046 0.000) 47.883 4.812 ( -34.731 12.084 0.000) 36.774 5.087 ( -38.574 20.048 0.000) 43.473 7.040 ( 56.742 5.677 0.000) 57.026 7.839 ( 7.933 3.218 0.000) 8.561 8.069 ( 5.073 -11.526 0.000) 12.593 8.083 ( 4.034 -10.128 0.000) 10.902 8.145 ( -21.650 -0.856 0.000) 21.666 8.397 ( -16.530 -0.035 0.000) 16.530 8.500 ( 18.420 5.443 0.000) 19.207 8.814 ( -5.031 -6.300 0.000) 8.062 9.156 ( -4.993 -8.060 0.000) 9.481 9.350 ( -14.940 -12.263 0.000) 19.328 9.556 ( -2.913 -0.348 0.000) 2.934 9.660 ( -11.486 -0.921 0.000) 11.522 10.441 ( -3.066 -1.711 0.000) 3.511 10.441 ( -2.261 -1.856 0.000) 2.925 10.831 ( 0.411 4.028 0.000) 4.049 10.844 ( -0.763 6.274 0.000) 6.320 11.026 ( 0.669 -5.955 0.000) 5.993 11.062 ( -2.562 -3.021 0.000) 3.961 11.160 ( 4.031 5.217 0.000) 6.593 11.238 ( -3.425 4.586 0.000) 5.724 11.634 ( 9.915 -5.007 0.000) 11.107 11.779 ( -0.204 -4.910 0.000) 4.914 11.929 ( -2.225 -3.013 0.000) 3.746 11.967 ( -3.282 0.979 0.000) 3.425 12.436 ( 6.852 0.772 0.000) 6.896 12.509 ( 5.197 0.889 0.000) 5.272 12.593 ( -2.256 3.235 0.000) 3.944 12.644 ( -10.611 -3.468 0.000) 11.164 13.308 ( 7.269 2.538 0.000) 7.699 13.308 ( 9.907 1.438 0.000) 10.011 13.412 ( -2.446 1.195 0.000) 2.722 13.527 ( -10.792 2.432 0.000) 11.063======================= Grid point 19 (10/45) =======================q-point: ( 0.11 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.257 ( 22.769 42.621 0.000) 48.322 2.663 ( 50.844 35.286 0.000) 61.889 3.956 ( 18.304 77.985 0.000) 80.104 6.317 ( 16.708 -22.884 0.000) 28.334 6.436 ( 6.999 -23.324 0.000) 24.352 6.895 ( -12.962 15.785 0.000) 20.424 7.361 ( 2.823 20.461 0.000) 20.655 7.499 ( -8.652 17.249 0.000) 19.298 7.767 ( 5.522 11.249 0.000) 12.531 8.900 ( -5.342 -11.057 0.000) 12.280 9.032 ( -3.712 -9.724 0.000) 10.409 9.060 ( -0.438 -4.788 0.000) 4.808 9.953 ( -12.896 -20.484 0.000) 24.205 10.000 ( -7.159 -10.531 0.000) 12.734 10.192 ( -5.209 -22.100 0.000) 22.705 10.204 ( -7.613 -14.025 0.000) 15.958 10.590 ( -4.682 3.601 0.000) 5.906 10.670 ( 2.235 -4.893 0.000) 5.379 10.811 ( 6.014 0.224 0.000) 6.018 10.862 ( -2.317 -3.305 0.000) 4.036 11.021 ( 2.682 -0.899 0.000) 2.828 11.065 ( -4.965 -1.699 0.000) 5.248 11.168 ( -4.841 10.430 0.000) 11.498 11.298 ( 4.335 -5.174 0.000) 6.750 11.304 ( -2.121 -4.410 0.000) 4.893 11.523 ( 0.194 2.520 0.000) 2.527 12.036 ( -1.067 14.140 0.000) 14.181 12.095 ( -2.035 -4.319 0.000) 4.775 12.216 ( -3.412 -2.710 0.000) 4.357 12.318 ( 9.255 1.872 0.000) 9.442 12.689 ( 0.021 15.119 0.000) 15.119 12.693 ( 11.772 6.692 0.000) 13.541 13.029 ( -2.520 -2.089 0.000) 3.273 13.184 ( 3.860 -4.807 0.000) 6.165 13.297 ( -5.570 3.763 0.000) 6.722 13.964 ( 0.608 -9.036 0.000) 9.056======================= Grid point 20 (11/45) =======================q-point: ( 0.22 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.870 ( 34.100 34.291 0.000) 48.360 3.674 ( 38.981 40.425 0.000) 56.158 4.658 ( 50.282 49.389 0.000) 70.481 6.492 ( -20.511 14.439 0.000) 25.084 6.569 ( 0.374 -8.660 0.000) 8.668 6.818 ( 25.808 -18.651 0.000) 31.842 7.163 ( -10.531 -0.091 0.000) 10.531 7.539 ( 8.661 18.288 0.000) 20.235 8.013 ( 15.684 14.422 0.000) 21.307 8.768 ( -7.046 -11.924 0.000) 13.850 8.902 ( -8.525 -7.892 0.000) 11.618 8.995 ( -6.773 -2.882 0.000) 7.361 9.597 ( -18.743 -17.452 0.000) 25.610 9.763 ( -14.687 -13.976 0.000) 20.274 10.017 ( -11.207 -8.853 0.000) 14.282 10.030 ( -9.335 -12.420 0.000) 15.537 10.492 ( -4.105 0.618 0.000) 4.151 10.720 ( -9.974 -3.651 0.000) 10.621 10.778 ( 5.820 -7.186 0.000) 9.247 10.937 ( 4.627 -0.827 0.000) 4.700 10.995 ( -1.995 -0.375 0.000) 2.030 11.053 ( -4.595 6.115 0.000) 7.649 11.116 ( 5.761 1.276 0.000) 5.901 11.315 ( 4.299 -7.081 0.000) 8.284 11.323 ( -0.721 -1.067 0.000) 1.288 11.481 ( -3.570 4.731 0.000) 5.927 12.045 ( -3.481 -4.522 0.000) 5.707 12.099 ( -0.508 -6.184 0.000) 6.205 12.180 ( 6.220 12.315 0.000) 13.796 12.508 ( 6.524 5.152 0.000) 8.313 12.694 ( 1.227 10.020 0.000) 10.095 12.878 ( 0.160 -6.636 0.000) 6.638 13.020 ( 6.620 9.394 0.000) 11.492 13.152 ( -5.621 2.666 0.000) 6.221 13.300 ( 5.554 -3.266 0.000) 6.443 13.918 ( -5.158 -5.692 0.000) 7.681======================= Grid point 21 (12/45) =======================q-point: ( 0.33 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.627 ( 37.418 27.911 0.000) 46.681 4.353 ( 29.661 45.803 0.000) 54.568 5.647 ( 9.722 22.612 0.000) 24.613 6.195 ( 22.664 19.334 0.000) 29.790 6.247 ( -26.438 20.454 0.000) 33.426 7.266 ( 16.047 -23.386 0.000) 28.362 7.404 ( 26.951 -18.676 0.000) 32.789 7.737 ( 9.478 9.842 0.000) 13.664 8.367 ( 17.248 15.332 0.000) 23.078 8.564 ( -14.667 -18.988 0.000) 23.993 8.734 ( -4.525 -1.392 0.000) 4.735 8.739 ( -18.537 -0.372 0.000) 18.540 9.251 ( -13.200 -10.479 0.000) 16.854 9.432 ( -16.320 -11.752 0.000) 20.111 9.741 ( -14.164 -3.503 0.000) 14.591 9.804 ( -12.306 -9.789 0.000) 15.725 10.427 ( -2.270 -2.406 0.000) 3.307 10.516 ( -8.324 -3.013 0.000) 8.852 10.853 ( 1.496 -7.429 0.000) 7.578 10.942 ( -2.493 4.776 0.000) 5.388 10.964 ( -1.273 -0.395 0.000) 1.333 11.002 ( -1.606 -4.514 0.000) 4.791 11.242 ( 4.340 4.249 0.000) 6.074 11.363 ( 6.463 -0.635 0.000) 6.494 11.409 ( -2.751 6.401 0.000) 6.967 11.478 ( 10.198 -9.149 0.000) 13.700 11.938 ( -6.687 -4.125 0.000) 7.857 12.014 ( -5.181 -6.771 0.000) 8.526 12.391 ( 9.918 7.101 0.000) 12.198 12.539 ( -2.056 8.168 0.000) 8.423 12.720 ( -0.208 6.069 0.000) 6.072 12.776 ( -6.724 -2.199 0.000) 7.074 13.145 ( 5.716 0.630 0.000) 5.750 13.215 ( 8.978 5.458 0.000) 10.507 13.401 ( 3.570 -1.507 0.000) 3.875 13.763 ( -9.144 -2.332 0.000) 9.437======================= Grid point 22 (13/45) =======================q-point: ( 0.44 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.406 ( 36.618 23.517 0.000) 43.520 4.952 ( 21.368 35.431 0.000) 41.376 5.186 ( -24.209 24.514 0.000) 34.453 5.636 ( -30.502 30.470 0.000) 43.113 7.227 ( 51.346 12.418 0.000) 52.826 7.657 ( 18.476 -24.724 0.000) 30.865 7.818 ( 9.803 -15.844 0.000) 18.632 7.905 ( 6.190 1.605 0.000) 6.395 8.180 ( -34.465 3.592 0.000) 34.651 8.182 ( -19.801 -18.383 0.000) 27.019 8.706 ( 13.360 12.634 0.000) 18.388 8.761 ( 6.294 -0.019 0.000) 6.294 9.044 ( -7.232 -2.666 0.000) 7.708 9.111 ( -13.368 -9.346 0.000) 16.311 9.499 ( -6.303 -4.230 0.000) 7.591 9.550 ( -9.959 -9.019 0.000) 13.436 10.393 ( -0.929 -2.613 0.000) 2.773 10.403 ( -2.463 -2.128 0.000) 3.255 10.874 ( 1.154 -5.292 0.000) 5.416 10.903 ( -1.354 2.896 0.000) 3.197 10.939 ( -0.859 -1.067 0.000) 1.370 10.950 ( -2.285 -6.883 0.000) 7.252 11.311 ( 2.932 7.291 0.000) 7.859 11.363 ( -2.043 7.140 0.000) 7.427 11.549 ( 9.678 -2.473 0.000) 9.989 11.675 ( 4.909 -6.302 0.000) 7.989 11.792 ( -4.135 -7.704 0.000) 8.744 11.892 ( -6.660 -8.987 0.000) 11.186 12.498 ( -0.312 5.030 0.000) 5.039 12.519 ( 0.666 1.913 0.000) 2.026 12.673 ( -0.833 5.804 0.000) 5.864 12.701 ( -1.427 6.962 0.000) 7.107 13.320 ( 9.163 -0.780 0.000) 9.196 13.361 ( 4.620 2.009 0.000) 5.038 13.439 ( 0.398 1.091 0.000) 1.162 13.557 ( -10.027 -0.052 0.000) 10.027======================= Grid point 28 (14/45) =======================q-point: ( 0.11 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.172 ( 16.720 44.349 0.000) 47.396 3.427 ( 39.021 37.372 0.000) 54.031 5.330 ( 14.516 27.101 0.000) 30.744 5.795 ( 9.227 -35.894 0.000) 37.061 5.962 ( 14.507 14.362 0.000) 20.413 7.278 ( -12.098 20.388 0.000) 23.707 7.784 ( -9.332 20.303 0.000) 22.345 7.916 ( -6.898 15.443 0.000) 16.914 8.096 ( 11.866 22.013 0.000) 25.008 8.613 ( -6.106 -16.433 0.000) 17.531 8.720 ( -2.013 -21.228 0.000) 21.323 8.976 ( 1.338 -2.054 0.000) 2.451 9.589 ( -11.778 -13.135 0.000) 17.642 9.603 ( -7.584 -24.260 0.000) 25.418 9.857 ( -1.373 -12.422 0.000) 12.497 9.861 ( -3.912 -17.347 0.000) 17.783 10.560 ( 2.182 -5.114 0.000) 5.560 10.667 ( -4.320 3.465 0.000) 5.538 10.709 ( 2.990 -9.170 0.000) 9.645 10.821 ( 4.044 -0.131 0.000) 4.046 11.017 ( 2.043 1.361 0.000) 2.455 11.022 ( -8.148 -1.733 0.000) 8.331 11.192 ( -4.168 -6.048 0.000) 7.345 11.219 ( 3.224 -2.812 0.000) 4.278 11.402 ( -5.080 11.450 0.000) 12.526 11.679 ( -1.107 9.316 0.000) 9.382 11.996 ( -2.091 -4.603 0.000) 5.055 12.055 ( -5.988 -7.490 0.000) 9.589 12.360 ( 2.335 11.044 0.000) 11.288 12.389 ( 10.791 5.543 0.000) 12.132 12.692 ( 5.292 -3.607 0.000) 6.404 12.941 ( 2.291 4.190 0.000) 4.776 13.083 ( 0.650 -0.433 0.000) 0.781 13.124 ( 2.363 8.624 0.000) 8.942 13.354 ( -5.792 1.244 0.000) 5.924 13.746 ( 1.722 -11.207 0.000) 11.339======================= Grid point 29 (15/45) =======================q-point: ( 0.22 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.646 ( 27.566 39.131 0.000) 47.866 4.372 ( 46.057 29.909 0.000) 54.916 5.753 ( 25.879 36.684 0.000) 44.894 6.063 ( 15.647 -33.114 0.000) 36.625 6.405 ( 26.509 -1.119 0.000) 26.533 6.936 ( -19.048 21.369 0.000) 28.627 7.429 ( -20.833 18.758 0.000) 28.033 7.884 ( 0.858 12.866 0.000) 12.894 8.390 ( 15.553 19.765 0.000) 25.151 8.420 ( -12.586 -20.743 0.000) 24.262 8.667 ( -2.517 -16.074 0.000) 16.269 8.951 ( -4.797 0.262 0.000) 4.804 9.308 ( -13.560 -9.058 0.000) 16.307 9.414 ( -9.428 -18.389 0.000) 20.665 9.748 ( -6.563 -15.851 0.000) 17.156 9.778 ( -6.676 -11.617 0.000) 13.398 10.555 ( -6.136 4.671 0.000) 7.711 10.605 ( -3.159 -5.480 0.000) 6.325 10.695 ( -0.407 -2.805 0.000) 2.834 10.885 ( 1.121 -3.877 0.000) 4.036 10.898 ( -3.072 -6.434 0.000) 7.130 11.097 ( 5.085 1.280 0.000) 5.244 11.145 ( 1.498 -8.881 0.000) 9.007 11.212 ( -4.241 2.552 0.000) 4.950 11.346 ( 1.353 5.336 0.000) 5.505 11.632 ( -2.994 8.084 0.000) 8.621 11.926 ( -5.997 -9.608 0.000) 11.326 11.952 ( -2.578 -4.182 0.000) 4.913 12.457 ( 6.423 12.297 0.000) 13.873 12.626 ( 10.040 6.886 0.000) 12.174 12.773 ( 1.913 -2.966 0.000) 3.530 12.913 ( -3.271 9.937 0.000) 10.461 13.152 ( 0.044 -4.301 0.000) 4.301 13.204 ( 5.098 7.946 0.000) 9.441 13.237 ( 0.135 -1.420 0.000) 1.427 13.749 ( -1.941 -9.727 0.000) 9.919======================= Grid point 30 (16/45) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.280 ( 32.303 33.874 0.000) 46.808 5.194 ( 31.554 33.601 0.000) 46.094 6.173 ( -7.402 23.193 0.000) 24.345 6.380 ( 10.517 -19.277 0.000) 21.960 6.727 ( 23.466 28.421 0.000) 36.856 7.029 ( -13.069 12.134 0.000) 17.833 7.036 ( 28.237 -10.189 0.000) 30.019 7.895 ( -0.488 3.069 0.000) 3.108 8.089 ( -18.523 -25.359 0.000) 31.403 8.646 ( 1.374 -8.909 0.000) 9.014 8.689 ( 4.936 7.255 0.000) 8.775 8.778 ( -4.601 12.022 0.000) 12.872 9.072 ( -8.411 -5.343 0.000) 9.965 9.219 ( -9.684 -8.617 0.000) 12.963 9.570 ( -12.841 -11.289 0.000) 17.098 9.594 ( -8.086 -10.979 0.000) 13.635 10.431 ( -5.143 3.174 0.000) 6.043 10.453 ( -7.144 -2.650 0.000) 7.620 10.716 ( 0.122 -6.411 0.000) 6.412 10.856 ( -3.299 -7.055 0.000) 7.788 10.880 ( 1.103 -4.949 0.000) 5.071 11.075 ( -5.138 5.638 0.000) 7.628 11.248 ( 7.210 -11.999 0.000) 13.999 11.265 ( 7.323 -0.399 0.000) 7.334 11.411 ( 4.584 3.458 0.000) 5.742 11.573 ( -2.287 7.902 0.000) 8.226 11.800 ( -6.336 -11.657 0.000) 13.267 11.869 ( -5.639 -2.708 0.000) 6.256 12.585 ( 4.475 9.627 0.000) 10.616 12.704 ( -2.798 7.696 0.000) 8.189 12.785 ( 0.318 2.533 0.000) 2.553 12.877 ( -0.721 8.164 0.000) 8.196 13.132 ( 4.171 -1.812 0.000) 4.548 13.316 ( 4.898 4.059 0.000) 6.361 13.350 ( 5.821 -3.395 0.000) 6.739 13.664 ( -5.931 -6.628 0.000) 8.894======================= Grid point 31 (17/45) =======================q-point: ( 0.44 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.966 ( 32.731 29.428 0.000) 44.015 5.584 ( -16.822 27.022 0.000) 31.830 5.846 ( 10.438 33.548 0.000) 35.135 6.253 ( -18.676 24.299 0.000) 30.647 7.125 ( 17.690 -22.606 0.000) 28.705 7.418 ( 8.970 -20.387 0.000) 22.274 7.543 ( 26.182 10.809 0.000) 28.326 7.775 ( 2.498 -13.406 0.000) 13.637 7.834 ( -6.181 -9.262 0.000) 11.135 8.320 ( -27.185 9.970 0.000) 28.956 8.762 ( 10.127 -1.678 0.000) 10.265 8.944 ( 3.961 5.989 0.000) 7.180 8.967 ( -1.686 -4.209 0.000) 4.534 9.010 ( -10.434 1.549 0.000) 10.548 9.331 ( -5.016 -10.035 0.000) 11.219 9.415 ( -8.513 -4.436 0.000) 9.599 10.355 ( -2.130 -1.512 0.000) 2.612 10.355 ( -1.996 -0.230 0.000) 2.009 10.727 ( 1.482 -8.387 0.000) 8.517 10.780 ( -3.418 -8.575 0.000) 9.231 10.914 ( 2.030 -0.452 0.000) 2.080 10.976 ( -4.018 3.747 0.000) 5.494 11.394 ( 4.184 -1.041 0.000) 4.312 11.397 ( 5.168 -11.420 0.000) 12.535 11.543 ( 7.982 1.623 0.000) 8.146 11.551 ( 1.117 3.504 0.000) 3.677 11.657 ( -7.146 -10.177 0.000) 12.436 11.720 ( -8.276 -0.696 0.000) 8.305 12.615 ( -0.469 6.668 0.000) 6.684 12.629 ( -2.510 7.097 0.000) 7.528 12.820 ( 2.421 6.650 0.000) 7.077 12.857 ( -1.120 6.648 0.000) 6.742 13.281 ( 7.806 -2.105 0.000) 8.085 13.378 ( 0.024 -0.266 0.000) 0.267 13.442 ( 3.079 -1.144 0.000) 3.285 13.526 ( -6.224 -2.587 0.000) 6.740======================= Grid point 37 (18/45) =======================q-point: ( 0.11 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.094 ( 13.240 43.677 0.000) 45.639 4.205 ( 29.828 36.701 0.000) 47.294 4.941 ( 23.364 -32.910 0.000) 40.360 4.984 ( 10.931 -41.154 0.000) 42.581 7.034 ( 5.112 56.041 0.000) 56.274 7.704 ( -9.456 16.037 0.000) 18.617 8.114 ( -0.398 -33.122 0.000) 33.125 8.119 ( -11.396 8.901 0.000) 14.460 8.149 ( -4.788 6.723 0.000) 8.254 8.226 ( -7.912 -20.508 0.000) 21.981 8.547 ( 6.867 19.960 0.000) 21.108 8.947 ( 3.032 -11.817 0.000) 12.199 9.235 ( -3.604 2.348 0.000) 4.302 9.439 ( -8.211 -0.920 0.000) 8.263 9.548 ( -0.710 -17.559 0.000) 17.573 9.549 ( -4.945 -11.024 0.000) 12.082 10.490 ( 3.515 -0.672 0.000) 3.579 10.545 ( 4.842 -5.687 0.000) 7.469 10.734 ( -1.724 3.005 0.000) 3.465 10.792 ( 1.073 -2.376 0.000) 2.607 11.013 ( -9.083 1.254 0.000) 9.169 11.077 ( -6.696 -4.615 0.000) 8.132 11.080 ( 1.490 4.004 0.000) 4.273 11.159 ( 2.007 -3.298 0.000) 3.861 11.638 ( -5.633 11.053 0.000) 12.406 11.831 ( -2.130 5.020 0.000) 5.453 11.863 ( -6.044 -10.329 0.000) 11.967 11.912 ( -1.770 -3.510 0.000) 3.931 12.538 ( 4.382 5.952 0.000) 7.392 12.564 ( 10.404 10.769 0.000) 14.973 12.624 ( 5.008 -2.987 0.000) 5.832 12.801 ( 8.293 -10.964 0.000) 13.747 13.225 ( -4.802 7.530 0.000) 8.931 13.313 ( 2.119 9.210 0.000) 9.450 13.337 ( -5.545 -3.073 0.000) 6.340 13.516 ( 1.788 -10.438 0.000) 10.590======================= Grid point 38 (19/45) =======================q-point: ( 0.22 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.479 ( 22.818 40.124 0.000) 46.158 4.985 ( 41.341 29.051 0.000) 50.528 5.305 ( 19.180 -38.491 0.000) 43.005 5.575 ( 34.787 -26.422 0.000) 43.684 7.195 ( 8.900 46.613 0.000) 47.455 7.425 ( -14.853 24.690 0.000) 28.813 7.806 ( -17.137 15.635 0.000) 23.198 7.944 ( -15.944 -23.248 0.000) 28.190 8.011 ( -8.534 -2.176 0.000) 8.807 8.166 ( 2.966 -32.066 0.000) 32.203 8.720 ( 8.161 12.282 0.000) 14.746 9.006 ( 1.916 -12.523 0.000) 12.668 9.161 ( -2.892 12.450 0.000) 12.782 9.246 ( -9.204 3.084 0.000) 9.707 9.423 ( -6.197 -13.306 0.000) 14.678 9.508 ( -3.764 -15.334 0.000) 15.790 10.539 ( -1.473 -0.022 0.000) 1.473 10.605 ( -0.158 -5.356 0.000) 5.358 10.666 ( -4.818 5.684 0.000) 7.451 10.784 ( -2.253 -5.485 0.000) 5.930 10.845 ( -4.344 2.369 0.000) 4.948 10.963 ( -1.805 -7.950 0.000) 8.153 11.145 ( 4.458 2.959 0.000) 5.350 11.202 ( 1.589 -2.148 0.000) 2.672 11.514 ( -4.967 9.275 0.000) 10.521 11.717 ( -7.150 -10.034 0.000) 12.320 11.776 ( -2.871 5.477 0.000) 6.184 11.870 ( -2.299 -3.889 0.000) 4.518 12.657 ( 6.170 6.490 0.000) 8.955 12.735 ( 5.063 -1.682 0.000) 5.335 12.799 ( 10.185 9.361 0.000) 13.834 12.993 ( 8.048 -8.189 0.000) 11.482 13.101 ( -6.032 6.150 0.000) 8.614 13.201 ( -5.281 -3.044 0.000) 6.096 13.361 ( 2.219 7.635 0.000) 7.951 13.541 ( 0.093 -9.618 0.000) 9.619======================= Grid point 39 (20/45) =======================q-point: ( 0.33 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.015 ( 27.720 35.866 0.000) 45.329 5.756 ( 23.260 -34.468 0.000) 41.582 5.796 ( 33.284 25.317 0.000) 41.818 6.256 ( 24.512 -16.399 0.000) 29.492 7.008 ( -13.788 20.950 0.000) 25.081 7.440 ( -17.317 20.770 0.000) 27.042 7.514 ( -6.007 -12.438 0.000) 13.813 7.611 ( 6.373 23.988 0.000) 24.820 7.800 ( -11.433 -12.167 0.000) 16.696 8.284 ( 8.676 -26.007 0.000) 27.416 8.801 ( -2.676 8.134 0.000) 8.563 8.997 ( -3.381 -7.162 0.000) 7.919 9.087 ( -5.481 6.643 0.000) 8.612 9.145 ( 1.992 11.370 0.000) 11.543 9.315 ( -3.948 -13.925 0.000) 14.474 9.367 ( -9.983 -8.804 0.000) 13.311 10.437 ( -5.459 2.102 0.000) 5.850 10.545 ( -6.269 7.028 0.000) 9.417 10.554 ( -2.888 -8.226 0.000) 8.718 10.702 ( -5.110 -7.617 0.000) 9.172 10.859 ( 3.733 3.481 0.000) 5.104 11.008 ( 4.750 -10.111 0.000) 11.171 11.181 ( -3.394 4.303 0.000) 5.481 11.246 ( 3.530 -1.760 0.000) 3.944 11.480 ( 2.112 3.536 0.000) 4.118 11.589 ( -4.336 -7.646 0.000) 8.790 11.716 ( -2.878 5.633 0.000) 6.325 11.809 ( -3.806 -3.384 0.000) 5.093 12.756 ( 2.503 6.300 0.000) 6.779 12.827 ( 3.724 -0.086 0.000) 3.725 12.860 ( -3.885 7.077 0.000) 8.073 12.974 ( -5.173 -2.007 0.000) 5.549 13.131 ( 7.862 4.611 0.000) 9.114 13.256 ( 7.202 -5.647 0.000) 9.152 13.398 ( 1.019 4.384 0.000) 4.501 13.515 ( -2.338 -6.844 0.000) 7.232======================= Grid point 40 (21/45) =======================q-point: ( 0.44 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.608 ( 28.337 31.323 0.000) 42.238 6.132 ( -15.582 24.363 0.000) 28.920 6.228 ( 19.703 -25.172 0.000) 31.966 6.380 ( 5.515 10.657 0.000) 12.000 7.032 ( -0.184 -8.871 0.000) 8.873 7.111 ( -12.766 19.518 0.000) 23.322 7.248 ( 5.082 -20.428 0.000) 21.051 7.536 ( -14.043 -18.425 0.000) 23.166 8.090 ( 26.040 23.701 0.000) 35.211 8.542 ( 15.628 -18.025 0.000) 23.856 8.575 ( -18.350 13.731 0.000) 22.919 8.856 ( -11.319 -11.602 0.000) 16.209 9.029 ( 0.189 9.128 0.000) 9.130 9.118 ( -8.728 5.999 0.000) 10.591 9.218 ( 1.785 -2.776 0.000) 3.300 9.257 ( -1.887 -10.736 0.000) 10.901 10.375 ( -0.116 4.578 0.000) 4.579 10.426 ( -4.586 6.589 0.000) 8.028 10.534 ( 1.195 -9.462 0.000) 9.537 10.596 ( -4.437 -8.900 0.000) 9.945 10.956 ( 5.307 4.929 0.000) 7.243 11.075 ( -5.886 6.229 0.000) 8.570 11.129 ( 6.393 -11.469 0.000) 13.130 11.247 ( -3.843 -9.847 0.000) 10.570 11.572 ( 2.742 0.048 0.000) 2.743 11.574 ( 5.850 0.615 0.000) 5.883 11.648 ( -3.766 4.030 0.000) 5.515 11.705 ( -6.030 -1.413 0.000) 6.193 12.771 ( -0.219 7.469 0.000) 7.473 12.784 ( -2.150 7.373 0.000) 7.680 12.882 ( 1.456 -1.747 0.000) 2.274 12.905 ( -1.549 -2.867 0.000) 3.259 13.290 ( 6.447 3.618 0.000) 7.393 13.385 ( 4.693 -4.205 0.000) 6.301 13.387 ( -2.538 2.134 0.000) 3.315 13.458 ( -2.836 -3.787 0.000) 4.731======================= Grid point 91 (22/45) =======================q-point: ( 0.11 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.151 ( 33.358 33.358 33.358) 57.778 2.151 ( 33.358 33.358 33.358) 57.778 2.813 ( 43.769 43.769 43.769) 75.811 6.655 ( -0.507 -0.507 -0.507) 0.878 6.817 ( 3.855 3.855 3.855) 6.676 6.817 ( 3.855 3.855 3.855) 6.676 6.840 ( 4.596 4.596 4.596) 7.961 7.470 ( -0.988 -0.988 -0.988) 1.712 7.470 ( -0.988 -0.988 -0.988) 1.712 9.049 ( -4.313 -4.313 -4.313) 7.470 9.049 ( -4.313 -4.313 -4.313) 7.470 9.179 ( -2.206 -2.206 -2.206) 3.820 10.094 ( -6.085 -6.085 -6.085) 10.539 10.261 ( -16.892 -16.892 -16.892) 29.259 10.345 ( -6.381 -6.381 -6.381) 11.052 10.345 ( -6.381 -6.381 -6.381) 11.052 10.686 ( -1.495 -1.495 -1.495) 2.589 10.686 ( -1.495 -1.495 -1.495) 2.589 10.855 ( -0.558 -0.558 -0.558) 0.966 10.855 ( -0.558 -0.558 -0.558) 0.966 10.868 ( 2.609 2.609 2.609) 4.519 11.072 ( 0.265 0.265 0.265) 0.460 11.212 ( -3.024 -3.024 -3.024) 5.238 11.212 ( -3.024 -3.024 -3.024) 5.238 11.517 ( -1.371 -1.371 -1.371) 2.375 11.517 ( -1.371 -1.371 -1.371) 2.375 11.771 ( 6.945 6.945 6.945) 12.029 12.203 ( -1.030 -1.030 -1.030) 1.784 12.203 ( -1.030 -1.030 -1.030) 1.784 12.392 ( 5.411 5.411 5.411) 9.372 12.392 ( 5.411 5.411 5.411) 9.372 12.590 ( 9.703 9.703 9.703) 16.805 13.169 ( -1.454 -1.454 -1.454) 2.518 13.198 ( -1.437 -1.437 -1.437) 2.489 13.198 ( -1.437 -1.437 -1.437) 2.489 14.092 ( -2.197 -2.197 -2.197) 3.806======================= Grid point 92 (23/45) =======================q-point: ( 0.22 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.747 ( 33.447 30.344 29.131) 53.741 2.917 ( 33.904 31.856 33.726) 57.460 4.145 ( 72.443 19.004 18.581) 77.165 6.385 ( -22.052 6.667 13.081) 26.492 6.558 ( -20.491 10.346 9.362) 24.791 7.039 ( 12.761 12.983 -12.187) 21.907 7.237 ( 22.594 -11.710 5.591) 26.055 7.484 ( 13.861 -6.666 1.291) 15.435 7.667 ( 11.500 -2.132 -7.549) 13.921 8.891 ( -9.077 -1.503 -3.823) 9.964 8.959 ( -6.516 -5.064 -3.672) 9.033 9.074 ( -7.756 -0.710 0.070) 7.789 9.785 ( -20.617 -14.609 -14.334) 29.051 9.974 ( -11.132 -4.126 -4.543) 12.711 10.071 ( -17.826 -7.462 -4.962) 19.952 10.158 ( -13.344 -6.162 -7.542) 16.520 10.561 ( -2.505 -2.452 1.592) 3.850 10.724 ( -0.572 2.505 -6.954) 7.413 10.772 ( -5.180 -2.622 1.028) 5.896 10.885 ( 1.257 0.547 -2.373) 2.741 10.988 ( 4.018 -5.305 -1.926) 6.928 11.062 ( -1.560 1.849 3.180) 3.996 11.162 ( -1.015 -0.809 3.411) 3.650 11.209 ( 4.442 2.377 -3.872) 6.355 11.428 ( -5.122 2.622 0.384) 5.767 11.510 ( 2.389 -1.273 1.597) 3.143 12.017 ( 11.710 1.835 1.940) 12.010 12.113 ( -5.004 -0.239 -2.032) 5.406 12.184 ( -0.278 -2.824 -1.123) 3.051 12.413 ( 0.760 7.955 5.744) 9.841 12.646 ( 10.254 -0.646 6.608) 12.216 12.797 ( 9.191 6.138 -0.038) 11.052 13.078 ( -2.455 3.800 -1.166) 4.672 13.109 ( -4.723 -5.551 5.385) 9.062 13.284 ( 4.498 -1.314 -5.486) 7.215 13.981 ( -8.085 0.229 0.003) 8.088======================= Grid point 93 (24/45) =======================q-point: ( 0.33 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.498 ( 37.564 21.510 22.990) 49.013 3.651 ( 36.292 27.336 27.341) 53.027 5.446 ( 25.005 11.187 14.341) 30.920 5.930 ( -25.398 11.841 7.841) 29.099 6.070 ( 6.111 10.851 15.012) 19.505 7.366 ( 17.933 7.405 -11.689) 22.650 7.694 ( 20.300 -10.767 -1.148) 23.008 7.897 ( 15.902 -14.215 7.251) 22.528 7.951 ( 20.030 3.656 -11.889) 23.578 8.662 ( -12.864 2.473 -4.223) 13.763 8.718 ( -18.751 -0.258 -2.476) 18.915 8.913 ( -4.913 -5.861 3.230) 8.302 9.381 ( -17.688 -12.607 -9.979) 23.903 9.652 ( -17.777 -1.205 -9.063) 19.990 9.696 ( -16.260 -9.406 -0.841) 18.804 9.890 ( -12.583 -2.305 -4.445) 13.543 10.510 ( -3.121 -3.261 1.450) 4.742 10.614 ( -7.062 -5.979 1.319) 9.347 10.748 ( 1.746 4.132 -5.723) 7.271 10.896 ( -0.541 2.306 -1.740) 2.939 10.991 ( -2.296 -2.926 -3.669) 5.225 11.027 ( -1.833 -1.604 0.451) 2.478 11.139 ( -0.255 5.481 1.780) 5.768 11.326 ( -3.718 4.298 1.227) 5.813 11.386 ( 9.798 -1.312 -2.708) 10.250 11.645 ( 8.446 -3.251 0.081) 9.051 11.995 ( -5.571 -0.533 -2.668) 6.200 12.043 ( -4.913 -0.592 -2.046) 5.355 12.360 ( 11.636 0.149 2.455) 11.893 12.436 ( 2.110 4.500 6.846) 8.460 12.698 ( -2.505 0.456 5.390) 5.961 12.915 ( -5.076 -3.259 3.312) 6.881 13.065 ( 7.984 0.226 -1.706) 8.167 13.162 ( 7.564 3.321 2.419) 8.608 13.356 ( 1.965 0.032 -5.330) 5.680 13.777 ( -10.861 1.798 1.122) 11.065======================= Grid point 94 (25/45) =======================q-point: ( 0.44 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.287 ( 37.219 13.689 20.887) 44.821 4.422 ( 37.127 23.574 19.074) 47.937 5.039 ( -32.881 10.456 19.782) 39.772 5.212 ( -36.888 19.693 12.603) 43.674 7.095 ( 54.432 5.900 5.335) 55.011 7.740 ( 14.005 3.136 -9.488) 17.204 8.017 ( 6.087 -9.537 -4.041) 12.014 8.086 ( -6.288 -6.562 -1.605) 9.229 8.142 ( -19.038 1.509 -2.053) 19.207 8.246 ( -6.728 -0.500 -10.369) 12.370 8.535 ( 10.475 0.910 2.849) 10.893 8.850 ( -9.658 -6.836 2.629) 12.121 9.101 ( 0.238 -8.632 -4.377) 9.681 9.337 ( -14.757 -11.219 -1.558) 18.603 9.466 ( -1.159 -0.881 -7.371) 7.513 9.615 ( -12.792 -1.232 -4.101) 13.490 10.460 ( -0.542 -2.265 2.423) 3.361 10.499 ( -3.874 -3.695 3.247) 6.261 10.800 ( 2.944 3.066 -4.322) 6.062 10.861 ( -2.589 3.405 -1.565) 4.555 10.953 ( -0.506 -3.053 -5.125) 5.987 10.977 ( -2.462 -4.165 -3.412) 5.921 11.175 ( 3.233 6.884 1.344) 7.724 11.250 ( -3.608 5.772 1.138) 6.902 11.599 ( 9.936 -2.938 -3.089) 10.812 11.755 ( -1.557 -4.323 -2.256) 5.119 11.893 ( -1.545 0.070 -3.335) 3.676 11.942 ( -3.990 1.284 -2.575) 4.919 12.527 ( 6.854 -2.159 7.727) 10.552 12.560 ( 7.255 1.666 4.718) 8.813 12.640 ( -3.107 0.809 4.911) 5.868 12.733 ( -9.822 -4.143 7.144) 12.833 13.254 ( 7.438 2.452 -4.478) 9.022 13.336 ( 8.816 1.946 1.227) 9.111 13.355 ( -1.985 1.298 -4.445) 5.038 13.547 ( -10.798 2.096 1.466) 11.097======================= Grid point 101 (26/45) =======================q-point: ( 0.22 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.297 ( 28.758 28.709 36.084) 54.344 3.794 ( 37.629 38.504 11.277) 55.006 4.830 ( 47.794 47.348 17.049) 69.403 6.539 ( -8.511 0.963 5.051) 9.944 6.743 ( -10.511 4.501 14.844) 18.737 6.914 ( 23.032 -17.690 8.976) 30.397 7.238 ( -9.568 -0.826 7.027) 11.900 7.413 ( 9.162 18.102 -11.365) 23.255 7.820 ( 14.437 13.061 -16.661) 25.624 8.788 ( -5.286 -9.051 0.645) 10.501 8.849 ( -7.462 -5.768 -4.047) 10.263 9.012 ( -6.898 -4.783 0.288) 8.399 9.438 ( -16.865 -16.417 -12.744) 26.764 9.771 ( -13.905 -14.584 -0.563) 20.158 9.927 ( -11.230 -7.804 -7.576) 15.634 9.955 ( -9.402 -12.188 -7.928) 17.315 10.515 ( -4.642 -1.009 1.573) 5.004 10.669 ( -4.359 -5.532 -5.870) 9.169 10.717 ( -2.427 -3.346 -3.710) 5.555 10.841 ( -0.302 -3.931 -7.842) 8.777 10.987 ( 0.412 2.782 0.489) 2.855 11.111 ( 0.277 1.402 4.399) 4.626 11.192 ( 3.689 1.993 5.032) 6.550 11.230 ( 3.489 1.014 -0.589) 3.680 11.439 ( 0.986 -2.774 3.336) 4.449 11.493 ( -1.982 2.992 0.855) 3.689 12.050 ( -3.650 -4.181 0.659) 5.589 12.101 ( -0.918 -5.146 -0.217) 5.232 12.185 ( 7.328 11.707 0.854) 13.838 12.556 ( 4.757 3.340 5.351) 7.900 12.710 ( -0.109 7.718 1.715) 7.907 12.884 ( 8.199 -0.445 -2.323) 8.533 13.022 ( -5.125 1.342 2.701) 5.946 13.182 ( -1.498 4.818 1.371) 5.229 13.241 ( 6.330 -2.678 -4.136) 8.022 13.930 ( -5.117 -5.333 0.279) 7.396======================= Grid point 102 (27/45) =======================q-point: ( 0.33 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.950 ( 33.043 24.723 28.198) 49.982 4.469 ( 29.701 42.678 11.107) 53.168 5.797 ( 13.438 22.177 13.986) 29.462 6.243 ( -0.035 17.917 6.023) 18.903 6.415 ( -8.450 20.469 14.313) 26.367 7.292 ( 16.472 -19.609 2.183) 25.702 7.491 ( 23.328 -19.247 7.305) 31.113 7.630 ( 10.522 8.192 -9.109) 16.149 8.132 ( 13.234 9.266 -17.358) 23.712 8.612 ( -12.781 -8.452 -0.324) 15.326 8.717 ( -6.155 -0.198 -2.147) 6.522 8.767 ( -12.631 -5.023 2.964) 13.912 9.146 ( -10.560 -9.603 -8.134) 16.428 9.449 ( -16.145 -11.450 0.330) 19.796 9.621 ( -15.393 -3.470 -9.947) 18.653 9.756 ( -11.296 -9.921 -5.004) 15.845 10.442 ( -2.367 -3.092 0.964) 4.012 10.501 ( -7.231 -4.504 -1.389) 8.632 10.726 ( 0.407 -5.435 -9.697) 11.124 10.826 ( -1.308 -6.795 -10.703) 12.745 10.977 ( -1.147 2.396 2.740) 3.816 11.075 ( -3.123 2.368 5.448) 6.711 11.280 ( 3.206 5.694 2.631) 7.044 11.356 ( 8.058 -0.265 0.609) 8.085 11.428 ( -1.537 5.723 1.372) 6.083 11.546 ( 6.975 -6.094 3.414) 9.872 11.942 ( -6.382 -3.665 0.419) 7.371 12.020 ( -4.913 -4.214 0.087) 6.473 12.406 ( 10.434 5.560 1.678) 11.942 12.559 ( -2.458 6.606 2.278) 7.407 12.699 ( -1.476 -0.183 1.498) 2.111 12.872 ( -6.929 1.348 4.642) 8.448 13.094 ( 10.611 1.477 -3.236) 11.191 13.243 ( 5.515 3.818 1.304) 6.833 13.349 ( 3.675 -0.697 -3.854) 5.371 13.777 ( -9.048 -2.301 0.747) 9.366======================= Grid point 103 (28/45) =======================q-point: ( 0.44 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.651 ( 33.445 21.372 21.662) 45.217 5.074 ( 24.983 34.522 11.486) 44.135 5.371 ( -26.054 21.338 16.727) 37.602 5.742 ( -29.847 29.222 10.270) 43.014 7.288 ( 48.866 12.668 5.886) 50.824 7.682 ( 19.072 -21.797 1.378) 28.995 7.813 ( 5.384 -0.001 -6.509) 8.448 7.839 ( 8.392 -12.573 -0.139) 15.117 8.113 ( -16.416 -14.513 -6.116) 22.749 8.200 ( -32.013 3.967 1.402) 32.289 8.609 ( 12.090 6.332 -6.770) 15.234 8.793 ( 3.025 1.855 1.255) 3.764 8.974 ( -4.931 -3.775 -5.098) 8.034 9.127 ( -13.737 -7.046 0.518) 15.448 9.387 ( -3.772 -5.979 -9.305) 11.686 9.498 ( -11.714 -9.360 -4.706) 15.715 10.406 ( -1.155 -2.961 0.656) 3.245 10.410 ( -1.603 -4.572 0.332) 4.857 10.741 ( 1.433 -6.847 -10.747) 12.823 10.786 ( -2.423 -7.495 -11.274) 13.754 10.963 ( 0.534 2.807 3.757) 4.720 11.005 ( -3.100 2.698 4.796) 6.316 11.338 ( 2.618 7.572 1.814) 8.214 11.386 ( -1.889 6.970 1.740) 7.428 11.548 ( 8.884 -1.357 -0.193) 8.989 11.673 ( 1.024 -3.799 -0.641) 3.987 11.825 ( -1.539 -6.221 2.088) 6.740 11.908 ( -5.698 -5.714 0.718) 8.101 12.514 ( 1.092 1.518 2.267) 2.939 12.557 ( -0.416 -1.055 3.699) 3.869 12.677 ( 2.248 5.194 1.450) 5.842 12.759 ( -4.170 5.071 3.674) 7.523 13.301 ( 7.662 1.160 -3.185) 8.378 13.362 ( 4.112 0.352 1.108) 4.273 13.392 ( 2.538 2.024 -3.743) 4.955 13.571 ( -10.228 -0.188 1.044) 10.283======================= Grid point 110 (29/45) =======================q-point: ( 0.22 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.961 ( 24.725 34.210 27.525) 50.391 4.482 ( 43.011 29.888 10.583) 53.435 5.869 ( 25.905 32.348 11.159) 42.918 6.171 ( 14.434 -25.888 9.752) 31.203 6.510 ( 25.911 -4.314 10.097) 28.141 7.034 ( -18.623 18.753 8.764) 27.844 7.497 ( -19.781 18.457 6.126) 27.739 7.769 ( 0.908 13.933 -10.167) 17.272 8.116 ( 7.317 9.376 -17.209) 20.918 8.561 ( -3.924 -8.016 4.402) 9.952 8.655 ( -2.642 -14.331 -1.152) 14.618 8.926 ( -3.463 -1.891 -2.598) 4.724 9.148 ( -10.902 -11.306 -11.102) 19.234 9.423 ( -10.971 -16.324 -1.552) 19.729 9.651 ( -4.112 -16.019 -7.967) 18.358 9.749 ( -8.968 -9.915 -3.870) 13.918 10.524 ( -2.902 0.152 -3.009) 4.183 10.556 ( -6.202 -3.491 -4.631) 8.491 10.647 ( -3.228 -3.086 -4.570) 6.390 10.756 ( -6.076 -3.677 -7.183) 10.101 10.987 ( 0.409 -2.671 2.319) 3.561 11.093 ( 3.940 -3.118 3.697) 6.238 11.190 ( 4.250 0.235 5.670) 7.090 11.325 ( -1.506 3.451 5.123) 6.358 11.378 ( 2.631 0.682 3.164) 4.171 11.618 ( -2.304 6.992 -1.429) 7.499 11.930 ( -3.658 -7.330 0.659) 8.219 11.978 ( -3.785 -5.764 1.830) 7.134 12.451 ( 5.877 12.196 -0.274) 13.540 12.610 ( 7.767 3.355 -0.498) 8.475 12.793 ( 0.398 -0.852 1.727) 1.966 12.938 ( 2.746 6.035 -1.264) 6.750 13.069 ( -1.459 -0.001 -2.493) 2.888 13.204 ( 1.179 1.187 -1.509) 2.253 13.276 ( 1.480 3.991 3.339) 5.409 13.771 ( -2.199 -9.313 1.221) 9.647======================= Grid point 111 (30/45) =======================q-point: ( 0.33 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.533 ( 29.375 30.490 22.635) 48.010 5.267 ( 31.094 32.667 6.945) 45.631 6.283 ( -6.163 16.968 9.919) 20.598 6.481 ( 10.517 -10.410 9.610) 17.645 6.829 ( 20.001 20.817 9.184) 30.294 7.086 ( 4.967 7.996 6.292) 11.323 7.121 ( 9.242 -3.529 7.229) 12.253 7.804 ( 1.128 4.872 -8.365) 9.746 8.041 ( -13.514 -18.255 -5.451) 23.358 8.587 ( 3.504 2.659 -6.611) 7.941 8.674 ( 3.341 -2.647 -0.273) 4.271 8.751 ( -9.141 4.658 -1.818) 10.419 8.969 ( -5.676 -5.516 -7.791) 11.105 9.223 ( -8.856 -10.207 -1.200) 13.566 9.508 ( -12.568 -7.378 -7.224) 16.265 9.521 ( -9.713 -11.829 -4.492) 15.951 10.394 ( -6.208 -1.626 -3.312) 7.222 10.429 ( -5.404 -1.689 -2.128) 6.048 10.600 ( -1.916 -6.390 -9.471) 11.585 10.671 ( -3.074 -6.930 -11.146) 13.480 10.995 ( 0.489 -1.182 5.324) 5.476 11.119 ( -1.634 2.533 5.672) 6.423 11.322 ( 7.420 -1.007 4.010) 8.494 11.362 ( 5.182 -3.268 6.539) 8.960 11.442 ( 3.698 0.489 3.219) 4.927 11.569 ( -1.905 6.859 -0.343) 7.127 11.838 ( -5.214 -9.596 2.836) 11.283 11.878 ( -5.996 -4.314 1.472) 7.531 12.568 ( 3.870 8.381 -1.348) 9.329 12.693 ( -2.667 6.296 -1.281) 6.957 12.735 ( 0.566 3.687 -1.892) 4.182 12.955 ( -5.186 4.502 2.686) 7.374 13.102 ( 9.386 -0.362 -1.451) 9.504 13.286 ( 5.263 -0.606 -2.254) 5.758 13.352 ( 3.637 1.932 0.750) 4.186 13.683 ( -5.941 -6.260 1.179) 8.711======================= Grid point 112 (31/45) =======================q-point: ( 0.44 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.162 ( 30.268 27.009 17.737) 44.275 5.713 ( -8.159 26.511 11.337) 29.966 5.940 ( 4.023 30.391 9.184) 32.002 6.335 ( -19.263 23.710 7.757) 31.518 7.181 ( 17.017 -21.761 4.988) 28.071 7.457 ( 9.072 -19.608 3.545) 21.894 7.604 ( 19.207 6.064 5.169) 20.794 7.757 ( 3.420 -8.840 -1.660) 9.623 7.800 ( -1.217 -4.586 -3.097) 5.666 8.329 ( -25.156 8.689 0.793) 26.626 8.712 ( 9.381 2.980 -6.063) 11.560 8.860 ( 0.462 -1.663 -5.795) 6.046 8.941 ( 4.485 2.787 -0.964) 5.368 9.039 ( -7.599 -1.191 0.619) 7.717 9.235 ( -8.288 -10.648 -8.553) 15.976 9.310 ( -10.243 -4.711 -8.245) 13.967 10.319 ( -0.905 -3.473 -2.634) 4.452 10.343 ( -2.829 -2.579 -1.634) 4.162 10.580 ( 0.394 -8.338 -11.491) 14.202 10.613 ( -2.436 -8.380 -12.017) 14.852 11.013 ( 1.528 1.838 6.588) 7.009 11.063 ( -3.029 3.826 7.085) 8.603 11.444 ( 4.017 1.677 3.139) 5.366 11.487 ( 1.622 -4.950 5.207) 7.366 11.539 ( 6.940 1.032 0.488) 7.033 11.573 ( 4.343 0.111 1.560) 4.616 11.711 ( -6.723 -10.634 4.888) 13.497 11.729 ( -7.841 -2.013 1.435) 8.222 12.588 ( -0.334 5.626 -1.987) 5.976 12.613 ( -2.814 5.572 -1.698) 6.469 12.803 ( 3.925 5.372 -1.256) 6.771 12.874 ( -3.009 4.485 0.513) 5.425 13.289 ( 7.457 -1.198 -0.062) 7.553 13.367 ( 0.619 0.049 0.147) 0.638 13.416 ( 3.962 0.097 -1.973) 4.427 13.540 ( -7.187 -2.530 1.062) 7.693======================= Grid point 119 (32/45) =======================q-point: ( 0.22 0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.701 ( 21.455 36.046 19.582) 46.294 5.092 ( 38.310 28.054 10.497) 48.630 5.458 ( 19.608 -33.703 13.386) 41.226 5.698 ( 31.829 -27.217 12.121) 43.597 7.262 ( 9.252 44.902 6.494) 46.303 7.465 ( -14.535 21.769 3.517) 26.411 7.850 ( -14.083 9.687 1.665) 17.174 7.897 ( -13.686 -6.463 -1.530) 15.213 8.003 ( -8.572 -6.542 -3.338) 11.288 8.194 ( 2.995 -29.248 2.057) 29.473 8.639 ( 6.357 8.879 -6.401) 12.658 8.884 ( 0.113 -13.970 -9.631) 16.968 9.021 ( -2.663 10.521 -7.765) 13.344 9.242 ( -7.568 -3.168 -6.032) 10.183 9.337 ( -3.744 -7.847 -4.134) 9.627 9.509 ( -5.802 -13.021 -2.278) 14.436 10.484 ( -2.006 -0.055 -4.412) 4.847 10.530 ( -0.875 -3.198 -5.931) 6.794 10.630 ( -9.947 2.587 -4.638) 11.276 10.696 ( -8.886 -2.779 -6.526) 11.370 10.942 ( 1.503 -0.039 5.865) 6.055 10.999 ( 3.726 -4.739 5.204) 7.964 11.226 ( 3.748 2.638 6.562) 8.004 11.286 ( 2.035 -2.950 6.622) 7.530 11.524 ( -3.329 8.709 0.723) 9.351 11.692 ( -3.579 -4.526 -1.891) 6.072 11.805 ( -4.585 0.460 2.021) 5.032 11.877 ( -3.216 -4.202 0.778) 5.349 12.655 ( 4.952 6.931 -0.417) 8.528 12.709 ( 6.191 4.280 -2.314) 7.874 12.779 ( 7.467 0.655 -1.441) 7.633 12.897 ( 7.079 -7.092 -7.869) 12.741 13.146 ( -4.518 5.536 3.788) 8.088 13.222 ( -5.307 -1.261 2.350) 5.939 13.387 ( 2.152 7.093 1.703) 7.605 13.566 ( -0.033 -9.684 1.693) 9.831======================= Grid point 120 (33/45) =======================q-point: ( 0.33 0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.200 ( 25.830 32.855 16.812) 45.048 5.833 ( 28.936 3.250 6.866) 29.917 5.918 ( 25.049 -9.459 11.506) 29.143 6.342 ( 24.184 -17.950 8.144) 31.199 7.065 ( -14.304 19.592 5.199) 24.809 7.469 ( -13.477 16.849 2.758) 21.751 7.544 ( -15.242 -16.773 2.151) 22.765 7.676 ( 12.147 30.456 6.208) 33.371 7.800 ( -9.774 -8.088 -0.478) 12.695 8.314 ( 8.744 -23.614 2.626) 25.317 8.725 ( -0.588 5.778 -6.741) 8.898 8.876 ( 0.162 -3.486 -11.966) 12.465 8.969 ( -3.041 5.784 -5.454) 8.512 9.110 ( -3.721 1.360 -7.534) 8.512 9.267 ( -3.600 -8.328 -2.080) 9.308 9.355 ( -9.661 -7.555 -2.196) 12.459 10.373 ( -6.217 0.938 -5.525) 8.370 10.446 ( -6.158 -2.380 -7.524) 10.010 10.471 ( -4.935 -0.321 -6.800) 8.409 10.555 ( -5.462 -4.780 -9.872) 12.253 10.994 ( 3.391 2.381 8.643) 9.585 11.094 ( 5.045 -5.687 7.210) 10.478 11.290 ( -0.614 1.760 7.643) 7.867 11.331 ( 3.668 -1.111 7.006) 7.985 11.498 ( 1.602 3.614 1.601) 4.265 11.611 ( -3.752 -6.917 1.552) 8.021 11.719 ( -3.525 3.939 0.770) 5.342 11.805 ( -3.950 -3.621 -0.079) 5.360 12.727 ( 1.532 6.421 -2.452) 7.042 12.795 ( 1.923 0.522 -1.993) 2.818 12.826 ( -2.287 6.114 -4.265) 7.798 12.946 ( -2.845 -4.929 -5.121) 7.656 13.153 ( 6.518 4.712 3.456) 8.754 13.240 ( 5.993 -3.307 0.381) 6.855 13.419 ( 0.719 4.446 1.442) 4.729 13.540 ( -2.389 -6.826 1.658) 7.419======================= Grid point 121 (34/45) =======================q-point: ( 0.44 0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.754 ( 26.546 29.056 13.410) 41.579 6.235 ( -11.977 22.545 9.408) 27.207 6.323 ( 18.850 -19.810 8.476) 28.628 6.462 ( 3.874 8.485 7.922) 12.237 7.067 ( 0.402 -7.231 3.277) 7.949 7.153 ( -12.907 15.197 3.836) 20.304 7.267 ( 3.532 -19.488 1.734) 19.881 7.537 ( -13.492 -16.503 -0.014) 21.317 8.143 ( 23.674 22.693 4.650) 33.122 8.549 ( -2.118 0.917 -0.063) 2.309 8.578 ( 2.099 -4.360 -0.208) 4.844 8.836 ( -8.495 -11.635 -2.327) 14.593 8.931 ( 3.277 9.127 -8.432) 12.851 9.091 ( -9.754 0.884 -3.130) 10.282 9.116 ( 0.575 -0.294 -7.128) 7.158 9.194 ( -4.326 -6.642 -5.133) 9.443 10.296 ( -0.625 1.985 -6.415) 6.745 10.340 ( -4.269 2.804 -6.565) 8.318 10.406 ( -0.186 -7.499 -10.060) 12.549 10.452 ( -4.045 -6.881 -10.750) 13.389 11.080 ( 4.714 5.314 9.138) 11.574 11.165 ( -1.347 4.884 7.869) 9.359 11.270 ( 2.735 -8.790 9.903) 13.521 11.358 ( -2.696 -8.918 8.468) 12.590 11.578 ( 3.847 0.289 0.556) 3.897 11.582 ( 3.327 -0.118 0.905) 3.450 11.648 ( -3.503 3.566 0.163) 5.001 11.703 ( -5.725 -1.602 0.009) 5.945 12.731 ( -0.177 7.154 -3.412) 7.928 12.751 ( -2.195 7.082 -3.603) 8.243 12.843 ( 1.576 -2.137 -3.460) 4.362 12.883 ( -2.364 -3.940 -3.000) 5.488 13.306 ( 6.429 2.957 1.476) 7.229 13.367 ( 4.440 -1.295 0.499) 4.652 13.409 ( -1.260 1.059 0.698) 1.787 13.473 ( -3.850 -3.702 1.329) 5.504======================= Grid point 182 (35/45) =======================q-point: ( 0.22 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.127 ( 29.317 29.317 29.317) 50.778 4.127 ( 29.317 29.317 29.317) 50.778 5.404 ( 37.979 37.979 37.979) 65.781 6.641 ( 0.498 0.498 0.498) 0.863 7.106 ( 4.253 4.253 4.253) 7.366 7.106 ( 4.253 4.253 4.253) 7.366 7.189 ( 5.939 5.939 5.939) 10.287 7.444 ( 0.764 0.764 0.764) 1.323 7.444 ( 0.764 0.764 0.764) 1.323 8.759 ( -4.121 -4.121 -4.121) 7.138 8.759 ( -4.121 -4.121 -4.121) 7.138 8.929 ( -9.665 -9.665 -9.665) 16.741 9.178 ( -9.874 -9.874 -9.874) 17.103 9.696 ( -12.266 -12.266 -12.266) 21.246 9.696 ( -12.266 -12.266 -12.266) 21.246 9.755 ( -6.627 -6.627 -6.627) 11.478 10.527 ( -3.423 -3.423 -3.423) 5.929 10.527 ( -3.423 -3.423 -3.423) 5.929 10.651 ( -6.201 -6.201 -6.201) 10.741 10.651 ( -6.201 -6.201 -6.201) 10.741 11.019 ( 1.859 1.859 1.859) 3.220 11.214 ( 3.847 3.847 3.847) 6.663 11.264 ( 2.836 2.836 2.836) 4.912 11.264 ( 2.836 2.836 2.836) 4.912 11.491 ( 0.914 0.914 0.914) 1.584 11.491 ( 0.914 0.914 0.914) 1.584 12.058 ( -2.508 -2.508 -2.508) 4.343 12.058 ( -2.508 -2.508 -2.508) 4.343 12.266 ( 7.731 7.731 7.731) 13.390 12.720 ( 2.804 2.804 2.804) 4.857 12.720 ( 2.804 2.804 2.804) 4.857 12.819 ( -0.905 -0.905 -0.905) 1.567 13.106 ( -0.137 -0.137 -0.137) 0.237 13.106 ( -0.137 -0.137 -0.137) 0.237 13.265 ( 3.562 3.562 3.562) 6.170 13.895 ( -3.965 -3.965 -3.965) 6.867======================= Grid point 183 (36/45) =======================q-point: ( 0.33 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.609 ( 25.588 28.702 28.886) 48.093 4.843 ( 30.920 25.908 26.524) 48.278 6.209 ( 12.515 20.132 24.274) 33.929 6.444 ( -4.001 16.286 12.900) 21.157 6.815 ( -7.288 18.083 22.995) 30.147 7.240 ( 11.540 6.663 -12.518) 18.283 7.460 ( 14.977 -10.839 0.905) 18.510 7.699 ( 11.259 -11.047 0.878) 15.798 7.727 ( 19.322 -0.132 -11.884) 22.685 8.568 ( -12.588 -5.386 -4.483) 14.407 8.627 ( -10.597 -0.254 -4.297) 11.438 8.787 ( -0.245 -8.417 -2.255) 8.718 8.994 ( -8.385 -4.641 -5.806) 11.206 9.335 ( -17.153 -6.161 -11.752) 21.686 9.457 ( -13.072 -10.189 -4.514) 17.177 9.615 ( -8.429 -7.738 -7.390) 13.621 10.438 ( -3.031 -5.535 -2.667) 6.851 10.448 ( -5.504 -4.490 -3.577) 7.953 10.519 ( -2.783 -6.737 -8.982) 11.567 10.590 ( -2.798 -8.528 -10.419) 13.752 11.040 ( 0.213 3.071 3.058) 4.340 11.208 ( -2.960 4.806 6.758) 8.805 11.316 ( 2.695 6.126 0.979) 6.764 11.386 ( 6.956 1.388 1.864) 7.334 11.469 ( -1.198 4.781 2.660) 5.601 11.578 ( 5.297 -2.162 0.066) 5.721 11.941 ( -6.587 -0.363 -0.955) 6.665 11.999 ( -4.492 -0.580 -2.248) 5.056 12.466 ( 9.691 2.207 3.865) 10.664 12.629 ( -2.965 2.083 3.501) 5.038 12.786 ( -1.854 -6.609 5.540) 8.821 12.852 ( 0.224 0.524 -6.592) 6.616 13.099 ( 4.928 2.903 3.591) 6.753 13.208 ( 5.631 1.969 -2.525) 6.478 13.335 ( 2.800 2.387 2.217) 4.296 13.767 ( -7.897 -1.968 -2.062) 8.395======================= Grid point 184 (37/45) =======================q-point: ( 0.44 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.174 ( 27.852 22.714 24.611) 43.559 5.451 ( 25.641 24.049 25.277) 43.299 5.798 ( -24.346 18.481 21.613) 37.435 6.079 ( -27.154 23.116 22.207) 42.010 7.469 ( 38.647 13.157 9.518) 41.920 7.544 ( 15.826 2.212 -12.700) 20.412 7.732 ( 9.952 -11.085 -0.994) 14.930 7.824 ( -0.404 -10.587 -3.463) 11.147 7.917 ( -2.885 -4.502 -12.263) 13.378 8.250 ( -26.013 3.852 3.531) 26.533 8.494 ( 9.201 -4.865 -2.464) 10.695 8.774 ( -11.599 -0.170 -3.553) 12.132 8.895 ( 5.461 -3.736 -1.923) 6.890 9.066 ( -8.565 -7.701 -8.466) 14.295 9.226 ( -2.870 -7.426 -2.684) 8.401 9.390 ( -12.333 -8.367 -4.640) 15.609 10.376 ( -0.494 -5.875 -4.082) 7.171 10.400 ( -1.856 -5.927 -2.329) 6.633 10.492 ( 0.660 -7.796 -11.778) 14.140 10.534 ( -2.632 -8.577 -11.266) 14.402 11.055 ( 1.891 4.910 4.647) 7.020 11.125 ( -4.349 5.431 6.222) 9.335 11.377 ( 3.038 7.097 2.118) 8.005 11.434 ( -2.262 6.612 2.807) 7.531 11.539 ( 7.404 0.803 -0.569) 7.469 11.653 ( -0.889 -1.664 -1.104) 2.186 11.831 ( -1.424 -0.208 -1.741) 2.258 11.893 ( -5.071 -0.148 -2.264) 5.556 12.590 ( 3.492 -4.684 3.941) 7.047 12.663 ( 1.041 -6.487 5.068) 8.297 12.725 ( 0.114 0.206 2.756) 2.766 12.807 ( -3.624 1.005 -0.272) 3.770 13.230 ( 5.607 3.709 -1.783) 6.955 13.294 ( 0.368 3.959 -3.470) 5.277 13.412 ( 6.378 0.644 2.243) 6.791 13.584 ( -9.105 -0.204 -0.045) 9.108======================= Grid point 192 (38/45) =======================q-point: ( 0.33 0.33 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.129 ( 23.865 24.140 31.938) 46.608 5.476 ( 29.528 30.143 12.718) 44.071 6.537 ( -3.148 2.956 12.972) 13.672 6.784 ( 8.441 6.140 19.149) 21.809 7.057 ( 10.876 2.735 11.022) 15.724 7.309 ( -10.557 11.188 11.586) 19.257 7.316 ( 22.959 1.569 13.975) 26.924 7.559 ( 5.087 9.151 -14.239) 17.674 7.842 ( -0.052 -2.661 -13.375) 13.638 8.423 ( -4.123 -2.399 -7.777) 9.123 8.638 ( 0.340 -6.095 -4.245) 7.435 8.691 ( -5.024 3.138 -3.889) 7.086 8.850 ( -5.645 -7.014 -2.970) 9.481 9.132 ( -7.647 -13.896 -6.493) 17.139 9.291 ( -11.303 -4.985 -12.121) 17.307 9.469 ( -7.956 -6.671 -0.314) 10.387 10.311 ( -6.210 -5.805 -4.586) 9.659 10.356 ( -4.956 -4.923 -5.620) 8.966 10.389 ( -4.380 -5.139 -9.125) 11.352 10.436 ( -4.899 -5.358 -10.730) 12.955 11.097 ( 2.421 2.255 4.603) 5.669 11.278 ( -0.944 2.455 8.430) 8.831 11.388 ( 6.494 -0.446 2.259) 6.891 11.443 ( 3.833 5.002 1.688) 6.523 11.533 ( 3.459 -1.692 4.076) 5.608 11.568 ( -0.658 4.426 0.642) 4.520 11.888 ( -4.383 -5.133 2.114) 7.073 11.929 ( -4.327 -5.526 1.901) 7.272 12.542 ( 2.364 4.249 -0.972) 4.959 12.651 ( -3.969 0.343 -2.524) 4.716 12.718 ( -1.597 1.571 -0.964) 2.439 12.856 ( 0.299 -1.772 -8.910) 9.089 13.174 ( 5.000 4.372 6.300) 9.155 13.263 ( 6.225 2.714 0.548) 6.813 13.381 ( 1.576 2.188 1.903) 3.300 13.688 ( -5.263 -5.261 -0.922) 7.498======================= Grid point 193 (39/45) =======================q-point: ( 0.44 0.33 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.638 ( 24.516 22.579 25.800) 42.148 5.998 ( 12.368 25.681 15.212) 32.309 6.226 ( -10.411 21.845 17.205) 29.692 6.571 ( -21.046 20.896 14.593) 33.053 7.305 ( 15.075 -18.392 5.943) 24.512 7.545 ( 7.765 -16.810 3.849) 18.913 7.642 ( 1.622 -0.573 -9.046) 9.208 7.659 ( -8.679 -14.209 -1.842) 16.751 7.837 ( 25.092 16.874 7.321) 31.112 8.334 ( -19.229 4.097 -1.441) 19.714 8.537 ( 12.173 7.451 -7.544) 16.143 8.742 ( -0.213 -4.843 -4.994) 6.960 8.882 ( 4.446 -0.057 -8.988) 10.028 8.966 ( -9.819 -1.901 -10.677) 14.629 9.051 ( -3.696 -7.235 0.199) 8.126 9.242 ( -13.018 -3.898 2.652) 13.845 10.244 ( -0.086 -6.252 -4.973) 7.989 10.285 ( -3.120 -5.288 -4.295) 7.493 10.321 ( -0.470 -8.308 -12.311) 14.859 10.355 ( -2.993 -7.919 -11.448) 14.238 11.153 ( 3.184 4.700 6.494) 8.625 11.227 ( -3.497 5.036 8.024) 10.098 11.492 ( 3.286 3.044 1.543) 4.738 11.536 ( 0.281 3.795 1.294) 4.019 11.567 ( 4.378 1.061 1.551) 4.764 11.615 ( 3.012 -2.157 1.700) 4.076 11.782 ( -3.875 -3.899 3.160) 6.341 11.823 ( -5.474 -6.883 4.216) 9.752 12.543 ( -0.860 0.999 -2.566) 2.885 12.562 ( -2.600 -0.609 -3.068) 4.067 12.761 ( 3.472 1.002 -3.451) 4.997 12.827 ( -2.506 -0.480 -5.403) 5.975 13.296 ( 5.437 2.976 2.108) 6.547 13.369 ( -0.480 3.138 -0.323) 3.191 13.419 ( 5.777 0.139 2.602) 6.337 13.560 ( -6.743 -1.936 0.726) 7.053======================= Grid point 201 (40/45) =======================q-point: ( 0.33 0.44 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.653 ( 22.471 25.775 24.733) 42.202 6.036 ( 27.384 18.033 12.453) 35.074 6.232 ( 19.799 -16.616 17.190) 31.042 6.585 ( 21.640 -21.543 14.539) 33.819 7.207 ( -14.689 15.886 7.703) 22.967 7.539 ( -11.208 1.594 2.965) 11.702 7.583 ( -15.005 -2.659 1.109) 15.279 7.706 ( -6.700 -0.381 -6.764) 9.528 7.876 ( 15.433 27.623 8.624) 32.796 8.353 ( 6.493 -16.124 -0.937) 17.407 8.532 ( 5.066 5.722 -10.059) 12.633 8.674 ( -5.935 -4.929 -3.655) 8.537 8.866 ( 0.560 0.334 -4.597) 4.643 8.882 ( -7.517 -4.175 -11.939) 14.713 9.196 ( -2.486 -1.257 -5.028) 5.749 9.310 ( -4.143 -8.383 -0.694) 9.376 10.235 ( -7.435 -0.833 -7.215) 10.394 10.266 ( -7.773 -3.220 -8.960) 12.291 10.325 ( -5.839 -0.771 -7.294) 9.375 10.353 ( -6.958 -2.933 -8.959) 11.717 11.155 ( 5.035 3.877 6.644) 9.194 11.256 ( 6.232 -4.757 7.299) 10.712 11.425 ( 1.940 4.250 5.379) 7.124 11.494 ( 2.451 -1.729 7.079) 7.688 11.538 ( 1.196 3.954 2.003) 4.591 11.628 ( -1.369 -1.538 0.216) 2.070 11.768 ( -3.930 -2.023 3.300) 5.517 11.823 ( -4.295 -4.524 2.024) 6.558 12.636 ( 0.289 5.336 -7.579) 9.273 12.702 ( -2.349 2.665 -6.360) 7.285 12.744 ( -2.811 -0.235 -6.351) 6.949 12.775 ( 0.908 -4.837 -5.679) 7.515 13.262 ( 4.055 3.300 5.918) 7.896 13.297 ( 4.075 0.041 4.442) 6.028 13.446 ( 0.788 4.555 1.223) 4.782 13.564 ( -1.856 -6.219 0.587) 6.516======================= Grid point 202 (41/45) =======================q-point: ( 0.44 0.44 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.125 ( 22.300 23.712 20.862) 38.662 6.488 ( 0.406 20.723 13.590) 24.785 6.550 ( 13.905 -6.722 12.889) 20.116 6.706 ( -1.268 -0.010 14.887) 14.941 7.160 ( 1.741 -4.725 5.334) 7.336 7.254 ( -11.825 6.298 5.238) 14.385 7.313 ( -1.134 -16.387 2.515) 16.617 7.524 ( -10.853 -10.943 -1.616) 15.497 8.220 ( 14.429 17.237 -0.736) 22.491 8.456 ( -6.984 6.971 -9.286) 13.550 8.541 ( 6.370 -10.432 -5.729) 13.499 8.696 ( -2.941 -11.908 -12.318) 17.384 8.779 ( 8.097 11.693 -2.600) 14.459 8.972 ( 8.045 -3.205 -0.604) 8.681 9.062 ( -10.839 5.589 0.137) 12.196 9.172 ( -8.754 -4.363 4.274) 10.674 10.146 ( -0.485 -2.187 -7.626) 7.948 10.172 ( -0.916 -4.416 -10.507) 11.434 10.203 ( -5.043 -2.388 -7.733) 9.536 10.223 ( -4.992 -4.214 -10.265) 12.168 11.267 ( 5.475 6.553 8.222) 11.854 11.348 ( -0.166 5.316 8.844) 10.320 11.452 ( 3.043 -5.580 6.450) 9.055 11.524 ( -0.875 -4.365 6.552) 7.921 11.599 ( 3.568 0.714 1.540) 3.952 11.606 ( 0.947 -0.116 1.220) 1.548 11.680 ( -3.809 -1.560 3.571) 5.449 11.718 ( -5.395 -2.696 1.814) 6.298 12.619 ( -1.054 5.391 -8.903) 10.462 12.630 ( -2.205 5.917 -6.572) 9.114 12.730 ( 0.704 -3.988 -8.556) 9.466 12.762 ( -1.736 -5.464 -7.589) 9.511 13.363 ( 4.735 3.093 4.067) 6.966 13.410 ( 5.537 -1.230 3.121) 6.474 13.435 ( -1.993 3.411 2.257) 4.550 13.507 ( -3.657 -3.112 1.903) 5.166======================= Grid point 273 (42/45) =======================q-point: ( 0.33 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.787 ( 23.393 23.393 23.393) 40.518 5.787 ( 23.393 23.393 23.393) 40.518 6.753 ( 4.102 4.102 4.102) 7.105 7.193 ( 9.679 9.679 9.679) 16.764 7.261 ( 1.322 1.322 1.322) 2.290 7.261 ( 1.322 1.322 1.322) 2.290 7.507 ( -0.501 -0.501 -0.501) 0.869 7.507 ( -0.501 -0.501 -0.501) 0.869 7.716 ( 13.691 13.691 13.691) 23.713 8.294 ( -2.014 -2.014 -2.014) 3.488 8.581 ( -4.008 -4.008 -4.008) 6.943 8.581 ( -4.008 -4.008 -4.008) 6.943 8.724 ( -8.677 -8.677 -8.677) 15.028 9.060 ( -4.216 -4.216 -4.216) 7.303 9.060 ( -4.216 -4.216 -4.216) 7.303 9.467 ( -1.806 -1.806 -1.806) 3.128 10.185 ( -7.378 -7.378 -7.378) 12.779 10.185 ( -7.378 -7.378 -7.378) 12.779 10.262 ( -5.366 -5.366 -5.366) 9.295 10.262 ( -5.366 -5.366 -5.366) 9.295 11.190 ( 4.353 4.353 4.353) 7.540 11.433 ( 2.672 2.672 2.672) 4.628 11.433 ( 2.672 2.672 2.672) 4.628 11.465 ( 3.991 3.991 3.991) 6.913 11.594 ( 1.713 1.713 1.713) 2.966 11.594 ( 1.713 1.713 1.713) 2.966 11.913 ( -1.991 -1.991 -1.991) 3.448 11.913 ( -1.991 -1.991 -1.991) 3.448 12.528 ( -0.971 -0.971 -0.971) 1.682 12.596 ( -5.130 -5.130 -5.130) 8.885 12.596 ( -5.130 -5.130 -5.130) 8.885 12.760 ( -1.463 -1.463 -1.463) 2.534 13.308 ( 4.751 4.751 4.751) 8.229 13.308 ( 4.751 4.751 4.751) 8.229 13.422 ( 1.830 1.830 1.830) 3.170 13.645 ( -3.062 -3.062 -3.062) 5.303======================= Grid point 274 (43/45) =======================q-point: ( 0.44 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.162 ( 18.615 22.627 22.949) 37.218 6.353 ( 20.956 18.036 19.106) 33.608 6.594 ( -11.765 16.792 16.854) 26.542 6.912 ( -22.364 15.207 16.258) 31.555 7.336 ( 10.961 0.804 -7.374) 13.235 7.476 ( 6.191 -6.805 -2.206) 9.460 7.545 ( -2.830 -6.952 -5.210) 9.137 7.575 ( -0.439 -4.953 -6.951) 8.546 7.944 ( 13.444 -0.637 2.323) 13.658 8.275 ( -14.562 -4.140 -2.773) 15.391 8.492 ( 8.253 0.717 -0.885) 8.332 8.578 ( -1.992 -9.923 -16.046) 18.972 8.658 ( 7.147 -0.419 2.144) 7.473 8.908 ( -9.112 8.237 5.498) 13.458 9.122 ( 6.810 -0.847 3.710) 7.801 9.330 ( -10.742 1.775 3.747) 11.515 10.079 ( -1.798 -7.042 -9.021) 11.584 10.089 ( -2.328 -7.999 -9.038) 12.292 10.165 ( -2.019 -7.531 -6.569) 10.196 10.185 ( -2.918 -7.441 -6.589) 10.358 11.287 ( 5.062 6.432 6.613) 10.523 11.389 ( -4.100 5.961 7.532) 10.444 11.520 ( 4.679 3.438 1.334) 5.957 11.571 ( 2.170 2.170 2.243) 3.801 11.605 ( 0.816 2.971 1.769) 3.552 11.638 ( 0.945 0.591 0.502) 1.222 11.818 ( -2.714 0.613 -0.275) 2.796 11.861 ( -4.205 0.028 -0.765) 4.274 12.467 ( -1.435 -6.050 -4.536) 7.696 12.496 ( -3.238 -9.649 -2.652) 10.518 12.621 ( 3.778 -5.562 -9.020) 11.251 12.708 ( -3.727 -4.168 -5.431) 7.795 13.377 ( 2.648 4.921 4.777) 7.352 13.399 ( 1.264 4.822 3.149) 5.896 13.473 ( 4.048 1.307 2.102) 4.745 13.567 ( -4.276 -0.241 -0.090) 4.284======================= Grid point 283 (44/45) =======================q-point: ( 0.44 0.44 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.582 ( 17.639 18.029 22.061) 33.509 6.764 ( 16.301 18.894 12.843) 28.065 6.855 ( 3.844 1.769 15.435) 16.004 7.042 ( -4.990 -4.307 16.089) 17.387 7.273 ( 3.141 -3.288 4.788) 6.603 7.344 ( -5.641 -0.395 2.680) 6.257 7.370 ( -8.846 -11.232 3.021) 14.613 7.460 ( -4.143 -2.592 -4.439) 6.602 8.033 ( 6.931 8.679 -14.318) 18.121 8.215 ( -6.856 -3.100 -12.311) 14.428 8.306 ( -4.188 -7.968 -14.656) 17.200 8.374 ( -6.689 -8.862 -17.062) 20.356 8.922 ( 15.471 15.038 13.840) 25.633 9.082 ( 6.751 2.188 9.335) 11.727 9.155 ( 0.551 6.006 6.934) 9.190 9.313 ( -6.604 -5.096 7.962) 11.531 9.961 ( -1.553 -2.965 -8.993) 9.596 9.972 ( -1.491 -2.965 -9.061) 9.649 10.028 ( -5.191 -3.925 -7.483) 9.917 10.052 ( -5.588 -4.883 -7.842) 10.797 11.431 ( 6.725 7.104 8.085) 12.691 11.519 ( 0.423 4.608 7.266) 8.614 11.548 ( 4.172 0.464 3.730) 5.616 11.621 ( -1.032 -0.274 2.963) 3.150 11.637 ( 2.928 1.411 2.376) 4.026 11.646 ( 1.862 0.532 2.270) 2.984 11.762 ( -3.738 -4.117 3.817) 6.745 11.797 ( -4.743 -4.937 4.850) 8.390 12.396 ( -0.832 0.934 -11.368) 11.437 12.454 ( -6.028 4.269 -10.102) 12.514 12.489 ( 2.565 -6.483 -12.893) 14.657 12.586 ( -5.898 -6.992 -9.559) 13.231 13.459 ( 2.892 2.705 4.677) 6.128 13.482 ( 3.216 1.574 3.491) 5.001 13.497 ( 0.653 2.080 3.119) 3.806 13.549 ( -1.849 -1.705 1.886) 3.143======================= Grid point 364 (45/45) =======================q-point: ( 0.44 0.44 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 8.24e-05 8.24e-05 8.24e-05 8.24e-05 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 7.021 ( 15.192 15.192 15.192) 26.314 7.021 ( 15.192 15.192 15.192) 26.314 7.129 ( 7.166 7.166 7.166) 12.411 7.297 ( -0.905 -0.905 -0.905) 1.567 7.321 ( 0.627 0.627 0.627) 1.085 7.321 ( 0.627 0.627 0.627) 1.085 7.401 ( -1.375 -1.375 -1.375) 2.382 7.401 ( -1.375 -1.375 -1.375) 2.382 7.807 ( -1.059 -1.059 -1.059) 1.835 7.990 ( -10.022 -10.022 -10.022) 17.358 8.032 ( -10.588 -10.588 -10.588) 18.339 8.032 ( -10.588 -10.588 -10.588) 18.339 9.226 ( 11.982 11.982 11.982) 20.753 9.286 ( 6.534 6.534 6.534) 11.318 9.286 ( 6.534 6.534 6.534) 11.318 9.425 ( -0.229 -0.229 -0.229) 0.397 9.821 ( -3.399 -3.399 -3.399) 5.887 9.821 ( -3.399 -3.399 -3.399) 5.887 9.890 ( -5.972 -5.972 -5.972) 10.343 9.890 ( -5.972 -5.972 -5.972) 10.343 11.620 ( 8.956 8.956 8.956) 15.513 11.620 ( 2.832 2.832 2.832) 4.905 11.620 ( 2.832 2.832 2.832) 4.905 11.664 ( 0.487 0.487 0.487) 0.844 11.664 ( 0.487 0.487 0.487) 0.844 11.735 ( 4.683 4.683 4.683) 8.112 11.834 ( -0.270 -0.270 -0.270) 0.468 11.834 ( -0.270 -0.270 -0.270) 0.468 12.237 ( -5.085 -5.085 -5.085) 8.807 12.237 ( -5.085 -5.085 -5.085) 8.807 12.265 ( -5.734 -5.734 -5.734) 9.932 12.376 ( -9.738 -9.738 -9.738) 16.867 13.540 ( 2.097 2.097 2.097) 3.633 13.540 ( 2.097 2.097 2.097) 3.633 13.547 ( 1.585 1.585 1.585) 2.746 13.572 ( 0.002 0.002 0.002) 0.004=================== 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 3/26244 10.0 6067.376 6067.376 6067.376 0.000 0.000 0.000 3/26244 20.0 9598.858 9598.858 9598.858 0.000 0.000 0.000 3/26244 30.0 5400.760 5400.760 5400.760 0.000 0.000 0.000 3/26244 40.0 2898.448 2898.448 2898.448 0.000 0.000 0.000 3/26244 50.0 1547.158 1547.158 1547.158 0.000 0.000 0.000 3/26244 60.0 883.321 883.321 883.321 0.000 0.000 0.000 3/26244 70.0 558.049 558.049 558.049 0.000 0.000 0.000 3/26244 80.0 387.548 387.548 387.548 0.000 0.000 0.000 3/26244 90.0 290.381 290.381 290.381 0.000 0.000 0.000 3/26244 100.0 230.517 230.517 230.517 0.000 0.000 0.000 3/26244 110.0 191.080 191.080 191.080 0.000 0.000 0.000 3/26244 120.0 163.602 163.602 163.602 0.000 0.000 0.000 3/26244 130.0 143.544 143.544 143.544 0.000 0.000 0.000 3/26244 140.0 128.323 128.323 128.323 0.000 0.000 0.000 3/26244 150.0 116.393 116.393 116.393 0.000 0.000 0.000 3/26244 160.0 106.787 106.787 106.787 0.000 0.000 0.000 3/26244 170.0 98.875 98.875 98.875 0.000 0.000 0.000 3/26244 180.0 92.231 92.231 92.231 0.000 0.000 0.000 3/26244 190.0 86.561 86.561 86.561 0.000 0.000 0.000 3/26244 200.0 81.655 81.655 81.655 0.000 0.000 0.000 3/26244 210.0 77.359 77.359 77.359 0.000 0.000 0.000 3/26244 220.0 73.558 73.558 73.558 0.000 0.000 0.000 3/26244 230.0 70.165 70.165 70.165 0.000 0.000 0.000 3/26244 240.0 67.114 67.114 67.114 0.000 0.000 0.000 3/26244 250.0 64.350 64.350 64.350 0.000 0.000 0.000 3/26244 260.0 61.833 61.833 61.833 0.000 0.000 0.000 3/26244 270.0 59.528 59.528 59.528 0.000 0.000 0.000 3/26244 280.0 57.407 57.407 57.407 0.000 0.000 0.000 3/26244 290.0 55.447 55.447 55.447 0.000 0.000 0.000 3/26244 300.0 53.629 53.629 53.629 0.000 0.000 0.000 3/26244 310.0 51.937 51.937 51.937 0.000 0.000 0.000 3/26244 320.0 50.358 50.358 50.358 0.000 0.000 0.000 3/26244 330.0 48.880 48.880 48.880 0.000 0.000 0.000 3/26244 340.0 47.492 47.492 47.492 0.000 0.000 0.000 3/26244 350.0 46.187 46.187 46.187 0.000 0.000 0.000 3/26244 360.0 44.956 44.956 44.956 0.000 0.000 0.000 3/26244 370.0 43.793 43.793 43.793 0.000 0.000 0.000 3/26244 380.0 42.692 42.692 42.692 0.000 0.000 0.000 3/26244 390.0 41.649 41.649 41.649 0.000 0.000 0.000 3/26244 400.0 40.658 40.658 40.658 0.000 0.000 0.000 3/26244 410.0 39.715 39.715 39.715 0.000 0.000 0.000 3/26244 420.0 38.817 38.817 38.817 0.000 0.000 0.000 3/26244 430.0 37.961 37.961 37.961 0.000 0.000 0.000 3/26244 440.0 37.143 37.143 37.143 0.000 0.000 0.000 3/26244 450.0 36.362 36.362 36.362 0.000 0.000 0.000 3/26244 460.0 35.613 35.613 35.613 0.000 0.000 0.000 3/26244 470.0 34.896 34.896 34.896 0.000 0.000 0.000 3/26244 480.0 34.209 34.209 34.209 0.000 0.000 0.000 3/26244 490.0 33.549 33.549 33.549 0.000 0.000 0.000 3/26244 500.0 32.914 32.914 32.914 0.000 0.000 0.000 3/26244 510.0 32.304 32.304 32.304 0.000 0.000 0.000 3/26244 520.0 31.717 31.717 31.717 0.000 0.000 0.000 3/26244 530.0 31.152 31.152 31.152 0.000 0.000 0.000 3/26244 540.0 30.607 30.607 30.607 0.000 0.000 0.000 3/26244 550.0 30.081 30.081 30.081 0.000 0.000 0.000 3/26244 560.0 29.573 29.573 29.573 0.000 0.000 0.000 3/26244 570.0 29.083 29.083 29.083 0.000 0.000 0.000 3/26244 580.0 28.609 28.609 28.609 0.000 0.000 0.000 3/26244 590.0 28.150 28.150 28.150 0.000 0.000 0.000 3/26244 600.0 27.706 27.706 27.706 0.000 0.000 0.000 3/26244 610.0 27.277 27.277 27.277 0.000 0.000 0.000 3/26244 620.0 26.860 26.860 26.860 0.000 0.000 0.000 3/26244 630.0 26.457 26.457 26.457 0.000 0.000 0.000 3/26244 640.0 26.066 26.066 26.066 0.000 0.000 0.000 3/26244 650.0 25.686 25.686 25.686 0.000 0.000 0.000 3/26244 660.0 25.317 25.317 25.317 0.000 0.000 0.000 3/26244 670.0 24.959 24.959 24.959 0.000 0.000 0.000 3/26244 680.0 24.612 24.612 24.612 0.000 0.000 0.000 3/26244 690.0 24.273 24.273 24.273 0.000 0.000 0.000 3/26244 700.0 23.945 23.945 23.945 0.000 0.000 0.000 3/26244 710.0 23.625 23.625 23.625 0.000 0.000 0.000 3/26244 720.0 23.313 23.313 23.313 0.000 0.000 0.000 3/26244 730.0 23.010 23.010 23.010 0.000 0.000 0.000 3/26244 740.0 22.715 22.715 22.715 0.000 0.000 0.000 3/26244 750.0 22.427 22.427 22.427 0.000 0.000 0.000 3/26244 760.0 22.147 22.147 22.147 0.000 0.000 0.000 3/26244 770.0 21.874 21.874 21.874 0.000 0.000 0.000 3/26244 780.0 21.607 21.607 21.607 0.000 0.000 0.000 3/26244 790.0 21.347 21.347 21.347 0.000 0.000 0.000 3/26244 800.0 21.093 21.093 21.093 0.000 0.000 0.000 3/26244 810.0 20.845 20.845 20.845 0.000 0.000 0.000 3/26244 820.0 20.603 20.603 20.603 0.000 0.000 0.000 3/26244 830.0 20.367 20.367 20.367 0.000 0.000 0.000 3/26244 840.0 20.136 20.136 20.136 0.000 0.000 0.000 3/26244 850.0 19.910 19.910 19.910 0.000 0.000 0.000 3/26244 860.0 19.690 19.690 19.690 0.000 0.000 0.000 3/26244 870.0 19.474 19.474 19.474 0.000 0.000 0.000 3/26244 880.0 19.263 19.263 19.263 0.000 0.000 0.000 3/26244 890.0 19.056 19.056 19.056 0.000 0.000 0.000 3/26244 900.0 18.854 18.854 18.854 0.000 0.000 0.000 3/26244 910.0 18.657 18.657 18.657 0.000 0.000 0.000 3/26244 920.0 18.463 18.463 18.463 0.000 0.000 0.000 3/26244 930.0 18.273 18.273 18.273 0.000 0.000 0.000 3/26244 940.0 18.088 18.088 18.088 0.000 0.000 0.000 3/26244 950.0 17.906 17.906 17.906 0.000 0.000 0.000 3/26244 960.0 17.727 17.727 17.727 0.000 0.000 0.000 3/26244 970.0 17.552 17.552 17.552 0.000 0.000 0.000 3/26244 980.0 17.381 17.381 17.381 0.000 0.000 0.000 3/26244 990.0 17.213 17.213 17.213 0.000 0.000 0.000 3/26244 1000.0 17.048 17.048 17.048 0.000 0.000 0.000 3/26244Thermal conductivity related properties were written into "kappa-m999.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 18:31:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|