# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/ce5f6745-7d93-4b6a-9bd9-f0c264e50dd2/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 MgTe2 / Pa-3 (205) / materials id 2604](https://mdr.nims.go.jp/datasets/a2daaaa8-eb5d-423c-bd6e-7a2f8318e3aa) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 19:11:49]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [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 7.002603480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.002603480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.002603480000000Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 3 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 4 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 *5 Te 0.38591185119905 0.38591185119905 0.38591185119905 127.600 6 Te 0.11408814880095 0.61408814880095 0.88591185119905 127.600 7 Te 0.88591185119905 0.11408814880095 0.61408814880095 127.600 8 Te 0.61408814880095 0.88591185119905 0.11408814880095 127.600 9 Te 0.61408814880095 0.61408814880095 0.61408814880095 127.600 10 Te 0.88591185119905 0.38591185119905 0.11408814880095 127.600 11 Te 0.11408814880095 0.88591185119905 0.38591185119905 127.600 12 Te 0.38591185119905 0.11408814880095 0.88591185119905 127.600-------------------------------- unit cell ---------------------------------Lattice vectors: a 7.002603480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.002603480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.002603480000000Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 2 3 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 3 4 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 4 *5 Te 0.38591185119905 0.38591185119905 0.38591185119905 127.600 > 5 6 Te 0.11408814880095 0.61408814880095 0.88591185119905 127.600 > 6 7 Te 0.88591185119905 0.11408814880095 0.61408814880095 127.600 > 7 8 Te 0.61408814880095 0.88591185119905 0.11408814880095 127.600 > 8 9 Te 0.61408814880095 0.61408814880095 0.61408814880095 127.600 > 9 10 Te 0.88591185119905 0.38591185119905 0.11408814880095 127.600 > 10 11 Te 0.11408814880095 0.88591185119905 0.38591185119905 127.600 > 11 12 Te 0.38591185119905 0.11408814880095 0.88591185119905 127.600 > 12-------------------------------- super cell --------------------------------Lattice vectors: a 14.005206960000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.005206960000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.005206960000001Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 7 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 8 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 1 9 Mg 0.25000000000000 0.00000000000000 0.25000000000000 24.305 > 2 10 Mg 0.75000000000000 0.00000000000000 0.25000000000000 24.305 > 2 11 Mg 0.25000000000000 0.50000000000000 0.25000000000000 24.305 > 2 12 Mg 0.75000000000000 0.50000000000000 0.25000000000000 24.305 > 2 13 Mg 0.25000000000000 0.00000000000000 0.75000000000000 24.305 > 2 14 Mg 0.75000000000000 0.00000000000000 0.75000000000000 24.305 > 2 15 Mg 0.25000000000000 0.50000000000000 0.75000000000000 24.305 > 2 16 Mg 0.75000000000000 0.50000000000000 0.75000000000000 24.305 > 2 17 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 3 18 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 3 19 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 3 20 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 3 21 Mg 0.25000000000000 0.25000000000000 0.50000000000000 24.305 > 3 22 Mg 0.75000000000000 0.25000000000000 0.50000000000000 24.305 > 3 23 Mg 0.25000000000000 0.75000000000000 0.50000000000000 24.305 > 3 24 Mg 0.75000000000000 0.75000000000000 0.50000000000000 24.305 > 3 25 Mg 0.00000000000000 0.25000000000000 0.25000000000000 24.305 > 4 26 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 4 27 Mg 0.00000000000000 0.75000000000000 0.25000000000000 24.305 > 4 28 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 4 29 Mg 0.00000000000000 0.25000000000000 0.75000000000000 24.305 > 4 30 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 4 31 Mg 0.00000000000000 0.75000000000000 0.75000000000000 24.305 > 4 32 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 4 *33 Te 0.19295592559953 0.19295592559953 0.19295592559953 127.600 > 5 34 Te 0.69295592559953 0.19295592559953 0.19295592559953 127.600 > 5 35 Te 0.19295592559953 0.69295592559953 0.19295592559953 127.600 > 5 36 Te 0.69295592559953 0.69295592559953 0.19295592559953 127.600 > 5 37 Te 0.19295592559953 0.19295592559953 0.69295592559953 127.600 > 5 38 Te 0.69295592559953 0.19295592559953 0.69295592559953 127.600 > 5 39 Te 0.19295592559953 0.69295592559953 0.69295592559953 127.600 > 5 40 Te 0.69295592559953 0.69295592559953 0.69295592559953 127.600 > 5 41 Te 0.05704407440047 0.30704407440047 0.44295592559953 127.600 > 6 42 Te 0.55704407440047 0.30704407440047 0.44295592559953 127.600 > 6 43 Te 0.05704407440047 0.80704407440047 0.44295592559953 127.600 > 6 44 Te 0.55704407440047 0.80704407440047 0.44295592559953 127.600 > 6 45 Te 0.05704407440047 0.30704407440047 0.94295592559953 127.600 > 6 46 Te 0.55704407440047 0.30704407440047 0.94295592559953 127.600 > 6 47 Te 0.05704407440047 0.80704407440047 0.94295592559953 127.600 > 6 48 Te 0.55704407440047 0.80704407440047 0.94295592559953 127.600 > 6 49 Te 0.44295592559953 0.05704407440047 0.30704407440047 127.600 > 7 50 Te 0.94295592559953 0.05704407440047 0.30704407440047 127.600 > 7 51 Te 0.44295592559953 0.55704407440047 0.30704407440047 127.600 > 7 52 Te 0.94295592559953 0.55704407440047 0.30704407440047 127.600 > 7 53 Te 0.44295592559953 0.05704407440047 0.80704407440047 127.600 > 7 54 Te 0.94295592559953 0.05704407440047 0.80704407440047 127.600 > 7 55 Te 0.44295592559953 0.55704407440047 0.80704407440047 127.600 > 7 56 Te 0.94295592559953 0.55704407440047 0.80704407440047 127.600 > 7 57 Te 0.30704407440047 0.44295592559953 0.05704407440047 127.600 > 8 58 Te 0.80704407440047 0.44295592559953 0.05704407440047 127.600 > 8 59 Te 0.30704407440047 0.94295592559953 0.05704407440047 127.600 > 8 60 Te 0.80704407440047 0.94295592559953 0.05704407440047 127.600 > 8 61 Te 0.30704407440047 0.44295592559953 0.55704407440047 127.600 > 8 62 Te 0.80704407440047 0.44295592559953 0.55704407440047 127.600 > 8 63 Te 0.30704407440047 0.94295592559953 0.55704407440047 127.600 > 8 64 Te 0.80704407440047 0.94295592559953 0.55704407440047 127.600 > 8 65 Te 0.30704407440047 0.30704407440047 0.30704407440047 127.600 > 9 66 Te 0.80704407440047 0.30704407440047 0.30704407440047 127.600 > 9 67 Te 0.30704407440047 0.80704407440047 0.30704407440047 127.600 > 9 68 Te 0.80704407440047 0.80704407440047 0.30704407440047 127.600 > 9 69 Te 0.30704407440047 0.30704407440047 0.80704407440047 127.600 > 9 70 Te 0.80704407440047 0.30704407440047 0.80704407440047 127.600 > 9 71 Te 0.30704407440047 0.80704407440047 0.80704407440047 127.600 > 9 72 Te 0.80704407440047 0.80704407440047 0.80704407440047 127.600 > 9 73 Te 0.44295592559953 0.19295592559953 0.05704407440047 127.600 > 10 74 Te 0.94295592559953 0.19295592559953 0.05704407440047 127.600 > 10 75 Te 0.44295592559953 0.69295592559953 0.05704407440047 127.600 > 10 76 Te 0.94295592559953 0.69295592559953 0.05704407440047 127.600 > 10 77 Te 0.44295592559953 0.19295592559953 0.55704407440047 127.600 > 10 78 Te 0.94295592559953 0.19295592559953 0.55704407440047 127.600 > 10 79 Te 0.44295592559953 0.69295592559953 0.55704407440047 127.600 > 10 80 Te 0.94295592559953 0.69295592559953 0.55704407440047 127.600 > 10 81 Te 0.05704407440047 0.44295592559953 0.19295592559953 127.600 > 11 82 Te 0.55704407440047 0.44295592559953 0.19295592559953 127.600 > 11 83 Te 0.05704407440047 0.94295592559953 0.19295592559953 127.600 > 11 84 Te 0.55704407440047 0.94295592559953 0.19295592559953 127.600 > 11 85 Te 0.05704407440047 0.44295592559953 0.69295592559953 127.600 > 11 86 Te 0.55704407440047 0.44295592559953 0.69295592559953 127.600 > 11 87 Te 0.05704407440047 0.94295592559953 0.69295592559953 127.600 > 11 88 Te 0.55704407440047 0.94295592559953 0.69295592559953 127.600 > 11 89 Te 0.19295592559953 0.05704407440047 0.44295592559953 127.600 > 12 90 Te 0.69295592559953 0.05704407440047 0.44295592559953 127.600 > 12 91 Te 0.19295592559953 0.55704407440047 0.44295592559953 127.600 > 12 92 Te 0.69295592559953 0.55704407440047 0.44295592559953 127.600 > 12 93 Te 0.19295592559953 0.05704407440047 0.94295592559953 127.600 > 12 94 Te 0.69295592559953 0.05704407440047 0.94295592559953 127.600 > 12 95 Te 0.19295592559953 0.55704407440047 0.94295592559953 127.600 > 12 96 Te 0.69295592559953 0.55704407440047 0.94295592559953 127.600 > 12----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 11.2852193 0.0000000 0.0000000 0.0000000 11.2852193 0.0000000 0.0000000 0.0000000 11.2852193-------------------------- Born effective charges -------------------------- 1 Mg 2.5493882 0.2373469 -0.3525981 -0.3525981 2.5493882 0.2373469 0.2373469 -0.3525981 2.5493882 2 Mg 2.5493882 0.2373469 0.3525981 -0.3525981 2.5493882 -0.2373469 -0.2373469 0.3525981 2.5493882 3 Mg 2.5493882 -0.2373469 0.3525981 0.3525981 2.5493882 0.2373469 -0.2373469 -0.3525981 2.5493882 4 Mg 2.5493882 -0.2373469 -0.3525981 0.3525981 2.5493882 -0.2373469 0.2373469 0.3525981 2.5493882 5 Te -1.2746941 0.4518375 0.3517436 0.3517436 -1.2746941 0.4518375 0.4518375 0.3517436 -1.2746941 6 Te -1.2746941 0.4518375 -0.3517436 0.3517436 -1.2746941 -0.4518375 -0.4518375 -0.3517436 -1.2746941 7 Te -1.2746941 -0.4518375 -0.3517436 -0.3517436 -1.2746941 0.4518375 -0.4518375 0.3517436 -1.2746941 8 Te -1.2746941 -0.4518375 0.3517436 -0.3517436 -1.2746941 -0.4518375 0.4518375 -0.3517436 -1.2746941 9 Te -1.2746941 0.4518375 0.3517436 0.3517436 -1.2746941 0.4518375 0.4518375 0.3517436 -1.2746941 10 Te -1.2746941 0.4518375 -0.3517436 0.3517436 -1.2746941 -0.4518375 -0.4518375 -0.3517436 -1.2746941 11 Te -1.2746941 -0.4518375 -0.3517436 -0.3517436 -1.2746941 0.4518375 -0.4518375 0.3517436 -1.2746941 12 Te -1.2746941 -0.4518375 0.3517436 -0.3517436 -1.2746941 -0.4518375 0.4518375 -0.3517436 -1.2746941----------------------------------------------------------------------------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: 0.207Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.265--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 19:11:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 19:11:54]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pa-3 (205)------------------------------ primitive cell ------------------------------Lattice vectors: a 7.002603480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.002603480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.002603480000000Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 3 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 4 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 5 Te 0.38591185119905 0.38591185119905 0.38591185119905 127.600 6 Te 0.11408814880095 0.61408814880095 0.88591185119905 127.600 7 Te 0.88591185119905 0.11408814880095 0.61408814880095 127.600 8 Te 0.61408814880095 0.88591185119905 0.11408814880095 127.600 9 Te 0.61408814880095 0.61408814880095 0.61408814880095 127.600 10 Te 0.88591185119905 0.38591185119905 0.11408814880095 127.600 11 Te 0.11408814880095 0.88591185119905 0.38591185119905 127.600 12 Te 0.38591185119905 0.11408814880095 0.88591185119905 127.600-------------------------------- supercell ---------------------------------Lattice vectors: a 14.005206960000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.005206960000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.005206960000001Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 7 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 8 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 1 9 Mg 0.25000000000000 0.00000000000000 0.25000000000000 24.305 > 9 10 Mg 0.75000000000000 0.00000000000000 0.25000000000000 24.305 > 9 11 Mg 0.25000000000000 0.50000000000000 0.25000000000000 24.305 > 9 12 Mg 0.75000000000000 0.50000000000000 0.25000000000000 24.305 > 9 13 Mg 0.25000000000000 0.00000000000000 0.75000000000000 24.305 > 9 14 Mg 0.75000000000000 0.00000000000000 0.75000000000000 24.305 > 9 15 Mg 0.25000000000000 0.50000000000000 0.75000000000000 24.305 > 9 16 Mg 0.75000000000000 0.50000000000000 0.75000000000000 24.305 > 9 17 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 17 18 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 17 19 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 17 20 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 17 21 Mg 0.25000000000000 0.25000000000000 0.50000000000000 24.305 > 17 22 Mg 0.75000000000000 0.25000000000000 0.50000000000000 24.305 > 17 23 Mg 0.25000000000000 0.75000000000000 0.50000000000000 24.305 > 17 24 Mg 0.75000000000000 0.75000000000000 0.50000000000000 24.305 > 17 25 Mg 0.00000000000000 0.25000000000000 0.25000000000000 24.305 > 25 26 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 25 27 Mg 0.00000000000000 0.75000000000000 0.25000000000000 24.305 > 25 28 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 25 29 Mg 0.00000000000000 0.25000000000000 0.75000000000000 24.305 > 25 30 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 25 31 Mg 0.00000000000000 0.75000000000000 0.75000000000000 24.305 > 25 32 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 25 33 Te 0.19295592559953 0.19295592559953 0.19295592559953 127.600 > 33 34 Te 0.69295592559953 0.19295592559953 0.19295592559953 127.600 > 33 35 Te 0.19295592559953 0.69295592559953 0.19295592559953 127.600 > 33 36 Te 0.69295592559953 0.69295592559953 0.19295592559953 127.600 > 33 37 Te 0.19295592559953 0.19295592559953 0.69295592559953 127.600 > 33 38 Te 0.69295592559953 0.19295592559953 0.69295592559953 127.600 > 33 39 Te 0.19295592559953 0.69295592559953 0.69295592559953 127.600 > 33 40 Te 0.69295592559953 0.69295592559953 0.69295592559953 127.600 > 33 41 Te 0.05704407440047 0.30704407440047 0.44295592559953 127.600 > 41 42 Te 0.55704407440047 0.30704407440047 0.44295592559953 127.600 > 41 43 Te 0.05704407440047 0.80704407440047 0.44295592559953 127.600 > 41 44 Te 0.55704407440047 0.80704407440047 0.44295592559953 127.600 > 41 45 Te 0.05704407440047 0.30704407440047 0.94295592559953 127.600 > 41 46 Te 0.55704407440047 0.30704407440047 0.94295592559953 127.600 > 41 47 Te 0.05704407440047 0.80704407440047 0.94295592559953 127.600 > 41 48 Te 0.55704407440047 0.80704407440047 0.94295592559953 127.600 > 41 49 Te 0.44295592559953 0.05704407440047 0.30704407440047 127.600 > 49 50 Te 0.94295592559953 0.05704407440047 0.30704407440047 127.600 > 49 51 Te 0.44295592559953 0.55704407440047 0.30704407440047 127.600 > 49 52 Te 0.94295592559953 0.55704407440047 0.30704407440047 127.600 > 49 53 Te 0.44295592559953 0.05704407440047 0.80704407440047 127.600 > 49 54 Te 0.94295592559953 0.05704407440047 0.80704407440047 127.600 > 49 55 Te 0.44295592559953 0.55704407440047 0.80704407440047 127.600 > 49 56 Te 0.94295592559953 0.55704407440047 0.80704407440047 127.600 > 49 57 Te 0.30704407440047 0.44295592559953 0.05704407440047 127.600 > 57 58 Te 0.80704407440047 0.44295592559953 0.05704407440047 127.600 > 57 59 Te 0.30704407440047 0.94295592559953 0.05704407440047 127.600 > 57 60 Te 0.80704407440047 0.94295592559953 0.05704407440047 127.600 > 57 61 Te 0.30704407440047 0.44295592559953 0.55704407440047 127.600 > 57 62 Te 0.80704407440047 0.44295592559953 0.55704407440047 127.600 > 57 63 Te 0.30704407440047 0.94295592559953 0.55704407440047 127.600 > 57 64 Te 0.80704407440047 0.94295592559953 0.55704407440047 127.600 > 57 65 Te 0.30704407440047 0.30704407440047 0.30704407440047 127.600 > 65 66 Te 0.80704407440047 0.30704407440047 0.30704407440047 127.600 > 65 67 Te 0.30704407440047 0.80704407440047 0.30704407440047 127.600 > 65 68 Te 0.80704407440047 0.80704407440047 0.30704407440047 127.600 > 65 69 Te 0.30704407440047 0.30704407440047 0.80704407440047 127.600 > 65 70 Te 0.80704407440047 0.30704407440047 0.80704407440047 127.600 > 65 71 Te 0.30704407440047 0.80704407440047 0.80704407440047 127.600 > 65 72 Te 0.80704407440047 0.80704407440047 0.80704407440047 127.600 > 65 73 Te 0.44295592559953 0.19295592559953 0.05704407440047 127.600 > 73 74 Te 0.94295592559953 0.19295592559953 0.05704407440047 127.600 > 73 75 Te 0.44295592559953 0.69295592559953 0.05704407440047 127.600 > 73 76 Te 0.94295592559953 0.69295592559953 0.05704407440047 127.600 > 73 77 Te 0.44295592559953 0.19295592559953 0.55704407440047 127.600 > 73 78 Te 0.94295592559953 0.19295592559953 0.55704407440047 127.600 > 73 79 Te 0.44295592559953 0.69295592559953 0.55704407440047 127.600 > 73 80 Te 0.94295592559953 0.69295592559953 0.55704407440047 127.600 > 73 81 Te 0.05704407440047 0.44295592559953 0.19295592559953 127.600 > 81 82 Te 0.55704407440047 0.44295592559953 0.19295592559953 127.600 > 81 83 Te 0.05704407440047 0.94295592559953 0.19295592559953 127.600 > 81 84 Te 0.55704407440047 0.94295592559953 0.19295592559953 127.600 > 81 85 Te 0.05704407440047 0.44295592559953 0.69295592559953 127.600 > 81 86 Te 0.55704407440047 0.44295592559953 0.69295592559953 127.600 > 81 87 Te 0.05704407440047 0.94295592559953 0.69295592559953 127.600 > 81 88 Te 0.55704407440047 0.94295592559953 0.69295592559953 127.600 > 81 89 Te 0.19295592559953 0.05704407440047 0.44295592559953 127.600 > 89 90 Te 0.69295592559953 0.05704407440047 0.44295592559953 127.600 > 89 91 Te 0.19295592559953 0.55704407440047 0.44295592559953 127.600 > 89 92 Te 0.69295592559953 0.55704407440047 0.44295592559953 127.600 > 89 93 Te 0.19295592559953 0.05704407440047 0.94295592559953 127.600 > 89 94 Te 0.69295592559953 0.05704407440047 0.94295592559953 127.600 > 89 95 Te 0.19295592559953 0.55704407440047 0.94295592559953 127.600 > 89 96 Te 0.69295592559953 0.55704407440047 0.94295592559953 127.600 > 89----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 11.2852193 0.0000000 0.0000000 0.0000000 11.2852193 0.0000000 0.0000000 0.0000000 11.2852193-------------------------- Born effective charges -------------------------- 1 Mg 2.5493882 0.2373469 -0.3525981 -0.3525981 2.5493882 0.2373469 0.2373469 -0.3525981 2.5493882 2 Mg 2.5493882 0.2373469 0.3525981 -0.3525981 2.5493882 -0.2373469 -0.2373469 0.3525981 2.5493882 3 Mg 2.5493882 -0.2373469 0.3525981 0.3525981 2.5493882 0.2373469 -0.2373469 -0.3525981 2.5493882 4 Mg 2.5493882 -0.2373469 -0.3525981 0.3525981 2.5493882 -0.2373469 0.2373469 0.3525981 2.5493882 5 Te -1.2746941 0.4518375 0.3517436 0.3517436 -1.2746941 0.4518375 0.4518375 0.3517436 -1.2746941 6 Te -1.2746941 0.4518375 -0.3517436 0.3517436 -1.2746941 -0.4518375 -0.4518375 -0.3517436 -1.2746941 7 Te -1.2746941 -0.4518375 -0.3517436 -0.3517436 -1.2746941 0.4518375 -0.4518375 0.3517436 -1.2746941 8 Te -1.2746941 -0.4518375 0.3517436 -0.3517436 -1.2746941 -0.4518375 0.4518375 -0.3517436 -1.2746941 9 Te -1.2746941 0.4518375 0.3517436 0.3517436 -1.2746941 0.4518375 0.4518375 0.3517436 -1.2746941 10 Te -1.2746941 0.4518375 -0.3517436 0.3517436 -1.2746941 -0.4518375 -0.4518375 -0.3517436 -1.2746941 11 Te -1.2746941 -0.4518375 -0.3517436 -0.3517436 -1.2746941 0.4518375 -0.4518375 0.3517436 -1.2746941 12 Te -1.2746941 -0.4518375 0.3517436 -0.3517436 -1.2746941 -0.4518375 0.4518375 -0.3517436 -1.2746941----------------------------------------------------------------------------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[ 33, 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: -0.00000003 (xxx) -0.00000003 (xxx) -0.00000003 (xxx)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000004 (zy) -0.00000004 (zy) 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 19:11:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 19:11:59]-------------------------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 7.002603480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.002603480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.002603480000000Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 3 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 4 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 5 Te 0.38591185119905 0.38591185119905 0.38591185119905 127.600 6 Te 0.11408814880095 0.61408814880095 0.88591185119905 127.600 7 Te 0.88591185119905 0.11408814880095 0.61408814880095 127.600 8 Te 0.61408814880095 0.88591185119905 0.11408814880095 127.600 9 Te 0.61408814880095 0.61408814880095 0.61408814880095 127.600 10 Te 0.88591185119905 0.38591185119905 0.11408814880095 127.600 11 Te 0.11408814880095 0.88591185119905 0.38591185119905 127.600 12 Te 0.38591185119905 0.11408814880095 0.88591185119905 127.600-------------------------------- supercell ---------------------------------Lattice vectors: a 14.005206960000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.005206960000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.005206960000001Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 7 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 8 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 1 9 Mg 0.25000000000000 0.00000000000000 0.25000000000000 24.305 > 9 10 Mg 0.75000000000000 0.00000000000000 0.25000000000000 24.305 > 9 11 Mg 0.25000000000000 0.50000000000000 0.25000000000000 24.305 > 9 12 Mg 0.75000000000000 0.50000000000000 0.25000000000000 24.305 > 9 13 Mg 0.25000000000000 0.00000000000000 0.75000000000000 24.305 > 9 14 Mg 0.75000000000000 0.00000000000000 0.75000000000000 24.305 > 9 15 Mg 0.25000000000000 0.50000000000000 0.75000000000000 24.305 > 9 16 Mg 0.75000000000000 0.50000000000000 0.75000000000000 24.305 > 9 17 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 17 18 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 17 19 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 17 20 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 17 21 Mg 0.25000000000000 0.25000000000000 0.50000000000000 24.305 > 17 22 Mg 0.75000000000000 0.25000000000000 0.50000000000000 24.305 > 17 23 Mg 0.25000000000000 0.75000000000000 0.50000000000000 24.305 > 17 24 Mg 0.75000000000000 0.75000000000000 0.50000000000000 24.305 > 17 25 Mg 0.00000000000000 0.25000000000000 0.25000000000000 24.305 > 25 26 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 25 27 Mg 0.00000000000000 0.75000000000000 0.25000000000000 24.305 > 25 28 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 25 29 Mg 0.00000000000000 0.25000000000000 0.75000000000000 24.305 > 25 30 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 25 31 Mg 0.00000000000000 0.75000000000000 0.75000000000000 24.305 > 25 32 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 25 33 Te 0.19295592559953 0.19295592559953 0.19295592559953 127.600 > 33 34 Te 0.69295592559953 0.19295592559953 0.19295592559953 127.600 > 33 35 Te 0.19295592559953 0.69295592559953 0.19295592559953 127.600 > 33 36 Te 0.69295592559953 0.69295592559953 0.19295592559953 127.600 > 33 37 Te 0.19295592559953 0.19295592559953 0.69295592559953 127.600 > 33 38 Te 0.69295592559953 0.19295592559953 0.69295592559953 127.600 > 33 39 Te 0.19295592559953 0.69295592559953 0.69295592559953 127.600 > 33 40 Te 0.69295592559953 0.69295592559953 0.69295592559953 127.600 > 33 41 Te 0.05704407440047 0.30704407440047 0.44295592559953 127.600 > 41 42 Te 0.55704407440047 0.30704407440047 0.44295592559953 127.600 > 41 43 Te 0.05704407440047 0.80704407440047 0.44295592559953 127.600 > 41 44 Te 0.55704407440047 0.80704407440047 0.44295592559953 127.600 > 41 45 Te 0.05704407440047 0.30704407440047 0.94295592559953 127.600 > 41 46 Te 0.55704407440047 0.30704407440047 0.94295592559953 127.600 > 41 47 Te 0.05704407440047 0.80704407440047 0.94295592559953 127.600 > 41 48 Te 0.55704407440047 0.80704407440047 0.94295592559953 127.600 > 41 49 Te 0.44295592559953 0.05704407440047 0.30704407440047 127.600 > 49 50 Te 0.94295592559953 0.05704407440047 0.30704407440047 127.600 > 49 51 Te 0.44295592559953 0.55704407440047 0.30704407440047 127.600 > 49 52 Te 0.94295592559953 0.55704407440047 0.30704407440047 127.600 > 49 53 Te 0.44295592559953 0.05704407440047 0.80704407440047 127.600 > 49 54 Te 0.94295592559953 0.05704407440047 0.80704407440047 127.600 > 49 55 Te 0.44295592559953 0.55704407440047 0.80704407440047 127.600 > 49 56 Te 0.94295592559953 0.55704407440047 0.80704407440047 127.600 > 49 57 Te 0.30704407440047 0.44295592559953 0.05704407440047 127.600 > 57 58 Te 0.80704407440047 0.44295592559953 0.05704407440047 127.600 > 57 59 Te 0.30704407440047 0.94295592559953 0.05704407440047 127.600 > 57 60 Te 0.80704407440047 0.94295592559953 0.05704407440047 127.600 > 57 61 Te 0.30704407440047 0.44295592559953 0.55704407440047 127.600 > 57 62 Te 0.80704407440047 0.44295592559953 0.55704407440047 127.600 > 57 63 Te 0.30704407440047 0.94295592559953 0.55704407440047 127.600 > 57 64 Te 0.80704407440047 0.94295592559953 0.55704407440047 127.600 > 57 65 Te 0.30704407440047 0.30704407440047 0.30704407440047 127.600 > 65 66 Te 0.80704407440047 0.30704407440047 0.30704407440047 127.600 > 65 67 Te 0.30704407440047 0.80704407440047 0.30704407440047 127.600 > 65 68 Te 0.80704407440047 0.80704407440047 0.30704407440047 127.600 > 65 69 Te 0.30704407440047 0.30704407440047 0.80704407440047 127.600 > 65 70 Te 0.80704407440047 0.30704407440047 0.80704407440047 127.600 > 65 71 Te 0.30704407440047 0.80704407440047 0.80704407440047 127.600 > 65 72 Te 0.80704407440047 0.80704407440047 0.80704407440047 127.600 > 65 73 Te 0.44295592559953 0.19295592559953 0.05704407440047 127.600 > 73 74 Te 0.94295592559953 0.19295592559953 0.05704407440047 127.600 > 73 75 Te 0.44295592559953 0.69295592559953 0.05704407440047 127.600 > 73 76 Te 0.94295592559953 0.69295592559953 0.05704407440047 127.600 > 73 77 Te 0.44295592559953 0.19295592559953 0.55704407440047 127.600 > 73 78 Te 0.94295592559953 0.19295592559953 0.55704407440047 127.600 > 73 79 Te 0.44295592559953 0.69295592559953 0.55704407440047 127.600 > 73 80 Te 0.94295592559953 0.69295592559953 0.55704407440047 127.600 > 73 81 Te 0.05704407440047 0.44295592559953 0.19295592559953 127.600 > 81 82 Te 0.55704407440047 0.44295592559953 0.19295592559953 127.600 > 81 83 Te 0.05704407440047 0.94295592559953 0.19295592559953 127.600 > 81 84 Te 0.55704407440047 0.94295592559953 0.19295592559953 127.600 > 81 85 Te 0.05704407440047 0.44295592559953 0.69295592559953 127.600 > 81 86 Te 0.55704407440047 0.44295592559953 0.69295592559953 127.600 > 81 87 Te 0.05704407440047 0.94295592559953 0.69295592559953 127.600 > 81 88 Te 0.55704407440047 0.94295592559953 0.69295592559953 127.600 > 81 89 Te 0.19295592559953 0.05704407440047 0.44295592559953 127.600 > 89 90 Te 0.69295592559953 0.05704407440047 0.44295592559953 127.600 > 89 91 Te 0.19295592559953 0.55704407440047 0.44295592559953 127.600 > 89 92 Te 0.69295592559953 0.55704407440047 0.44295592559953 127.600 > 89 93 Te 0.19295592559953 0.05704407440047 0.94295592559953 127.600 > 89 94 Te 0.69295592559953 0.05704407440047 0.94295592559953 127.600 > 89 95 Te 0.19295592559953 0.55704407440047 0.94295592559953 127.600 > 89 96 Te 0.69295592559953 0.55704407440047 0.94295592559953 127.600 > 89----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 11.2852193 0.0000000 0.0000000 0.0000000 11.2852193 0.0000000 0.0000000 0.0000000 11.2852193-------------------------- Born effective charges -------------------------- 1 Mg 2.5493882 0.2373469 -0.3525981 -0.3525981 2.5493882 0.2373469 0.2373469 -0.3525981 2.5493882 2 Mg 2.5493882 0.2373469 0.3525981 -0.3525981 2.5493882 -0.2373469 -0.2373469 0.3525981 2.5493882 3 Mg 2.5493882 -0.2373469 0.3525981 0.3525981 2.5493882 0.2373469 -0.2373469 -0.3525981 2.5493882 4 Mg 2.5493882 -0.2373469 -0.3525981 0.3525981 2.5493882 -0.2373469 0.2373469 0.3525981 2.5493882 5 Te -1.2746941 0.4518375 0.3517436 0.3517436 -1.2746941 0.4518375 0.4518375 0.3517436 -1.2746941 6 Te -1.2746941 0.4518375 -0.3517436 0.3517436 -1.2746941 -0.4518375 -0.4518375 -0.3517436 -1.2746941 7 Te -1.2746941 -0.4518375 -0.3517436 -0.3517436 -1.2746941 0.4518375 -0.4518375 0.3517436 -1.2746941 8 Te -1.2746941 -0.4518375 0.3517436 -0.3517436 -1.2746941 -0.4518375 0.4518375 -0.3517436 -1.2746941 9 Te -1.2746941 0.4518375 0.3517436 0.3517436 -1.2746941 0.4518375 0.4518375 0.3517436 -1.2746941 10 Te -1.2746941 0.4518375 -0.3517436 0.3517436 -1.2746941 -0.4518375 -0.4518375 -0.3517436 -1.2746941 11 Te -1.2746941 -0.4518375 -0.3517436 -0.3517436 -1.2746941 0.4518375 -0.4518375 0.3517436 -1.2746941 12 Te -1.2746941 -0.4518375 0.3517436 -0.3517436 -1.2746941 -0.4518375 0.4518375 -0.3517436 -1.2746941----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000003 (xxx) -0.00000003 (xxx) -0.00000003 (xxx)Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 7 7 7 ]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: 0.59, Number of G-points: 305, Lambda: 0.21Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/24) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.592 ( 0.000 0.000 0.000) 0.000 1.592 ( 0.000 0.000 0.000) 0.000 1.619 ( 0.000 0.000 0.000) 0.000 1.619 ( 0.000 0.000 0.000) 0.000 1.619 ( 0.000 0.000 0.000) 0.000 1.867 ( 0.000 0.000 0.000) 0.000 2.118 ( 0.000 0.000 0.000) 0.000 2.118 ( 0.000 0.000 0.000) 0.000 2.118 ( 0.000 0.000 0.000) 0.000 2.701 ( 0.000 0.000 0.000) 0.000 2.701 ( 0.000 0.000 0.000) 0.000 2.701 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 3.264 ( 0.000 0.000 0.000) 0.000 3.264 ( 0.000 0.000 0.000) 0.000 5.362 ( 0.000 0.000 0.000) 0.000 5.395 ( 0.000 0.000 0.000) 0.000 5.395 ( 0.000 0.000 0.000) 0.000 5.395 ( 0.000 0.000 0.000) 0.000 5.737 ( 0.000 0.000 0.000) 0.000 5.737 ( 0.000 0.000 0.000) 0.000 5.737 ( 0.000 0.000 0.000) 0.000 6.016 ( 0.000 0.000 0.000) 0.000 6.404 ( 0.000 0.000 0.000) 0.000 6.404 ( 0.000 0.000 0.000) 0.000 6.490 ( 0.000 0.000 0.000) 0.000 6.490 ( 0.000 0.000 0.000) 0.000 6.490 ( 0.000 0.000 0.000) 0.000 6.806 ( 0.000 0.000 0.000) 0.000 6.806 ( 0.000 0.000 0.000) 0.000 6.806 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/24) =======================q-point: ( 0.14 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.389 ( 18.752 0.000 0.000) 18.752 0.394 ( 18.588 0.000 0.000) 18.588 0.725 ( 34.690 0.000 0.000) 34.690 1.569 ( -2.806 0.000 0.000) 2.806 1.592 ( 0.429 0.000 0.000) 0.429 1.593 ( -2.461 0.000 0.000) 2.461 1.666 ( 4.504 0.000 0.000) 4.504 1.719 ( 9.266 0.000 0.000) 9.266 1.841 ( -1.252 0.000 0.000) 1.252 2.076 ( -2.953 0.000 0.000) 2.953 2.098 ( -1.954 0.000 0.000) 1.954 2.101 ( -1.636 0.000 0.000) 1.636 2.695 ( -1.126 0.000 0.000) 1.126 2.727 ( 1.471 0.000 0.000) 1.471 2.748 ( 3.469 0.000 0.000) 3.469 3.063 ( -8.254 0.000 0.000) 8.254 3.124 ( -3.058 0.000 0.000) 3.058 3.138 ( -2.029 0.000 0.000) 2.029 3.174 ( -8.616 0.000 0.000) 8.616 3.250 ( -1.337 0.000 0.000) 1.337 5.364 ( 0.177 0.000 0.000) 0.177 5.387 ( -0.641 0.000 0.000) 0.641 5.396 ( 0.104 0.000 0.000) 0.104 5.397 ( 0.165 0.000 0.000) 0.165 5.755 ( 1.617 0.000 0.000) 1.617 5.758 ( 1.922 0.000 0.000) 1.922 5.800 ( 0.804 0.000 0.000) 0.804 6.012 ( -0.494 0.000 0.000) 0.494 6.413 ( 0.966 0.000 0.000) 0.966 6.468 ( 5.930 0.000 0.000) 5.930 6.498 ( 0.995 0.000 0.000) 0.995 6.513 ( 1.830 0.000 0.000) 1.830 6.659 ( 2.067 0.000 0.000) 2.067 6.809 ( 0.278 0.000 0.000) 0.278 6.817 ( 1.092 0.000 0.000) 1.092 7.508 ( -8.424 0.000 0.000) 8.424======================= Grid point 2 (3/24) =======================q-point: ( 0.29 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.749 ( 16.107 0.000 0.000) 16.107 0.757 ( 17.053 0.000 0.000) 17.053 1.357 ( 19.447 0.000 0.000) 19.447 1.465 ( -7.161 0.000 0.000) 7.161 1.554 ( 5.611 0.000 0.000) 5.611 1.642 ( 5.323 0.000 0.000) 5.323 1.781 ( 5.622 0.000 0.000) 5.622 1.858 ( 3.016 0.000 0.000) 3.016 1.949 ( 10.124 0.000 0.000) 10.124 2.049 ( -2.239 0.000 0.000) 2.239 2.062 ( 3.346 0.000 0.000) 3.346 2.067 ( 0.602 0.000 0.000) 0.602 2.581 ( -12.041 0.000 0.000) 12.041 2.707 ( -4.341 0.000 0.000) 4.341 2.773 ( -3.162 0.000 0.000) 3.162 2.924 ( -2.597 0.000 0.000) 2.597 2.928 ( -14.906 0.000 0.000) 14.906 3.054 ( -3.222 0.000 0.000) 3.222 3.087 ( -1.849 0.000 0.000) 1.849 3.211 ( -2.371 0.000 0.000) 2.371 5.368 ( 0.248 0.000 0.000) 0.248 5.376 ( -0.318 0.000 0.000) 0.318 5.400 ( 0.253 0.000 0.000) 0.253 5.402 ( 0.273 0.000 0.000) 0.273 5.797 ( 2.316 0.000 0.000) 2.316 5.810 ( 3.012 0.000 0.000) 3.012 5.821 ( 1.137 0.000 0.000) 1.137 5.990 ( -1.776 0.000 0.000) 1.776 6.444 ( 2.062 0.000 0.000) 2.062 6.542 ( 0.582 0.000 0.000) 0.582 6.546 ( 4.334 0.000 0.000) 4.334 6.620 ( 8.186 0.000 0.000) 8.186 6.712 ( 2.903 0.000 0.000) 2.903 6.813 ( 0.029 0.000 0.000) 0.029 6.845 ( 1.299 0.000 0.000) 1.299 7.271 ( -14.122 0.000 0.000) 14.122======================= Grid point 3 (4/24) =======================q-point: ( 0.43 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.048 ( 13.192 0.000 0.000) 13.192 1.075 ( 13.869 0.000 0.000) 13.869 1.287 ( -10.240 0.000 0.000) 10.240 1.315 ( -9.416 0.000 0.000) 9.416 1.806 ( 9.116 0.000 0.000) 9.116 1.860 ( 2.528 0.000 0.000) 2.528 1.878 ( 4.402 0.000 0.000) 4.402 1.945 ( -4.723 0.000 0.000) 4.723 1.970 ( 9.005 0.000 0.000) 9.005 2.138 ( 17.913 0.000 0.000) 17.913 2.235 ( -8.013 0.000 0.000) 8.013 2.245 ( 13.203 0.000 0.000) 13.203 2.304 ( 4.812 0.000 0.000) 4.812 2.546 ( -10.917 0.000 0.000) 10.917 2.566 ( -16.089 0.000 0.000) 16.089 2.595 ( -16.767 0.000 0.000) 16.767 2.939 ( 2.523 0.000 0.000) 2.523 2.996 ( -2.793 0.000 0.000) 2.793 3.098 ( 2.388 0.000 0.000) 2.388 3.156 ( -2.941 0.000 0.000) 2.941 5.373 ( 0.137 0.000 0.000) 0.137 5.374 ( -0.013 0.000 0.000) 0.013 5.405 ( 0.190 0.000 0.000) 0.190 5.406 ( 0.101 0.000 0.000) 0.101 5.835 ( 1.133 0.000 0.000) 1.133 5.840 ( 0.543 0.000 0.000) 0.543 5.876 ( 3.322 0.000 0.000) 3.322 5.941 ( -2.932 0.000 0.000) 2.932 6.492 ( 2.369 0.000 0.000) 2.369 6.532 ( -1.398 0.000 0.000) 1.398 6.694 ( 10.204 0.000 0.000) 10.204 6.767 ( 2.190 0.000 0.000) 2.190 6.770 ( 5.948 0.000 0.000) 5.948 6.806 ( -0.729 0.000 0.000) 0.729 6.848 ( -1.562 0.000 0.000) 1.562 6.966 ( -14.835 0.000 0.000) 14.835======================= Grid point 8 (5/24) =======================q-point: ( 0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.550 ( 12.891 12.904 0.000) 18.240 0.608 ( 14.063 14.468 0.000) 20.176 0.969 ( 22.271 21.971 0.000) 31.285 1.530 ( -1.867 -3.109 0.000) 3.626 1.571 ( -2.312 0.428 0.000) 2.352 1.640 ( -1.911 4.159 0.000) 4.577 1.690 ( 8.308 -2.330 0.000) 8.629 1.775 ( 2.127 1.976 0.000) 2.904 1.826 ( 1.686 5.062 0.000) 5.335 2.047 ( -2.144 -3.002 0.000) 3.689 2.075 ( -1.941 -0.634 0.000) 2.042 2.099 ( -0.458 -1.156 0.000) 1.243 2.708 ( 0.584 -1.913 0.000) 2.000 2.736 ( -1.811 3.077 0.000) 3.571 2.762 ( 2.130 -0.076 0.000) 2.131 3.033 ( -8.858 -3.878 0.000) 9.670 3.033 ( -2.195 -6.835 0.000) 7.179 3.115 ( -1.363 -2.808 0.000) 3.121 3.126 ( -6.489 -4.952 0.000) 8.163 3.198 ( -2.906 -3.385 0.000) 4.462 5.366 ( 0.177 0.176 0.000) 0.250 5.389 ( 0.167 -0.585 0.000) 0.608 5.389 ( -0.552 0.195 0.000) 0.586 5.398 ( 0.115 0.111 0.000) 0.160 5.776 ( 1.647 1.985 0.000) 2.579 5.777 ( 1.998 1.659 0.000) 2.597 5.798 ( 0.478 0.339 0.000) 0.585 6.009 ( -0.463 -0.359 0.000) 0.586 6.448 ( 1.967 2.012 0.000) 2.814 6.492 ( 0.307 -0.108 0.000) 0.325 6.503 ( 4.429 4.389 0.000) 6.236 6.530 ( 2.012 2.736 0.000) 3.396 6.692 ( 1.699 2.668 0.000) 3.163 6.777 ( 0.688 -1.515 0.000) 1.664 6.821 ( 0.358 1.197 0.000) 1.250 7.505 ( -4.125 -4.012 0.000) 5.754======================= Grid point 9 (6/24) =======================q-point: ( 0.29 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.841 ( 14.512 7.505 0.000) 16.338 0.879 ( 12.451 11.161 0.000) 16.721 1.454 ( 14.780 8.926 0.000) 17.266 1.486 ( -5.474 2.132 0.000) 5.875 1.555 ( 4.939 -4.532 0.000) 6.703 1.609 ( 6.504 5.244 0.000) 8.355 1.812 ( 3.455 -3.504 0.000) 4.921 1.879 ( 5.849 -5.119 0.000) 7.773 1.907 ( 3.126 7.710 0.000) 8.320 2.036 ( 4.570 -1.333 0.000) 4.760 2.074 ( -1.704 0.146 0.000) 1.710 2.076 ( 4.143 1.299 0.000) 4.342 2.601 ( -12.940 1.649 0.000) 13.045 2.666 ( -5.723 -4.724 0.000) 7.421 2.760 ( -3.443 -1.249 0.000) 3.662 2.840 ( -10.718 -5.595 0.000) 12.091 2.958 ( -5.601 -0.079 0.000) 5.602 3.007 ( 0.027 -3.369 0.000) 3.369 3.062 ( -3.272 -2.596 0.000) 4.176 3.148 ( -2.462 -5.652 0.000) 6.165 5.370 ( 0.253 0.180 0.000) 0.310 5.379 ( -0.294 0.305 0.000) 0.424 5.394 ( 0.348 -0.451 0.000) 0.570 5.401 ( 0.204 -0.006 0.000) 0.204 5.813 ( 1.479 0.501 0.000) 1.561 5.818 ( 2.182 1.914 0.000) 2.902 5.837 ( 2.860 1.151 0.000) 3.083 5.988 ( -1.662 -0.165 0.000) 1.670 6.473 ( 0.892 2.913 0.000) 3.047 6.505 ( 0.517 -1.573 0.000) 1.656 6.603 ( 5.716 3.638 0.000) 6.775 6.646 ( 8.127 3.259 0.000) 8.756 6.725 ( 2.009 0.641 0.000) 2.109 6.828 ( 0.246 1.566 0.000) 1.585 6.829 ( 2.773 0.232 0.000) 2.783 7.332 ( -11.775 2.678 0.000) 12.075======================= Grid point 10 (7/24) =======================q-point: ( 0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.103 ( 8.635 5.536 0.000) 10.257 1.104 ( 9.802 3.276 0.000) 10.335 1.369 ( -5.002 7.194 0.000) 8.762 1.404 ( -6.931 7.912 0.000) 10.519 1.704 ( 7.709 -4.508 0.000) 8.930 1.817 ( -2.646 -3.760 0.000) 4.597 1.925 ( 5.504 -1.411 0.000) 5.682 1.966 ( 7.106 1.849 0.000) 7.342 1.978 ( 1.027 1.695 0.000) 1.982 2.126 ( 16.854 -2.103 0.000) 16.985 2.214 ( -3.820 -1.900 0.000) 4.267 2.257 ( 12.206 1.568 0.000) 12.306 2.324 ( 0.323 2.399 0.000) 2.420 2.472 ( -13.262 -5.936 0.000) 14.530 2.558 ( -14.825 -2.758 0.000) 15.080 2.587 ( -12.878 1.321 0.000) 12.946 2.943 ( 1.855 -0.347 0.000) 1.887 2.991 ( -2.460 -0.723 0.000) 2.564 3.043 ( 1.987 -5.203 0.000) 5.570 3.094 ( -2.722 -5.748 0.000) 6.360 5.375 ( 0.162 0.206 0.000) 0.262 5.377 ( -0.055 0.273 0.000) 0.278 5.401 ( 0.290 -0.292 0.000) 0.412 5.404 ( 0.016 -0.141 0.000) 0.142 5.842 ( 1.220 0.571 0.000) 1.347 5.850 ( 0.683 1.403 0.000) 1.560 5.894 ( 2.645 1.146 0.000) 2.882 5.945 ( -2.368 0.289 0.000) 2.386 6.491 ( 0.888 1.398 0.000) 1.656 6.506 ( -0.409 -0.636 0.000) 0.756 6.740 ( 5.824 1.405 0.000) 5.991 6.767 ( 1.594 -0.292 0.000) 1.620 6.809 ( 5.699 3.170 0.000) 6.522 6.841 ( 4.170 4.917 0.000) 6.448 6.853 ( -0.763 1.790 0.000) 1.946 7.066 ( -13.382 6.486 0.000) 14.871======================= Grid point 15 (8/24) =======================q-point: ( 0.14 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.833 ( 7.675 13.899 0.000) 15.877 0.905 ( 11.919 14.397 0.000) 18.690 1.437 ( 8.031 14.905 0.000) 16.931 1.456 ( -0.616 -5.005 0.000) 5.042 1.611 ( -2.200 4.151 0.000) 4.698 1.649 ( 8.363 5.272 0.000) 9.886 1.764 ( -1.640 5.961 0.000) 6.182 1.767 ( -4.645 1.101 0.000) 4.774 2.015 ( -1.697 0.593 0.000) 1.798 2.040 ( 4.849 4.797 0.000) 6.821 2.047 ( -0.978 5.770 0.000) 5.853 2.079 ( 0.372 0.961 0.000) 1.030 2.572 ( -1.689 -12.573 0.000) 12.685 2.715 ( 0.663 -4.727 0.000) 4.773 2.767 ( -0.896 -2.180 0.000) 2.357 2.854 ( -7.566 -13.292 0.000) 15.294 2.935 ( 0.928 -1.498 0.000) 1.763 3.018 ( -5.840 -3.666 0.000) 6.895 3.050 ( -0.826 -2.878 0.000) 2.995 3.140 ( -6.101 -2.780 0.000) 6.705 5.370 ( 0.176 0.243 0.000) 0.300 5.379 ( 0.247 -0.305 0.000) 0.392 5.395 ( -0.409 0.335 0.000) 0.529 5.401 ( -0.022 0.173 0.000) 0.174 5.811 ( 1.080 1.422 0.000) 1.785 5.820 ( 0.534 1.624 0.000) 1.710 5.830 ( 1.758 3.134 0.000) 3.594 5.994 ( 0.115 -1.235 0.000) 1.240 6.484 ( 3.423 1.888 0.000) 3.909 6.531 ( -0.859 3.836 0.000) 3.931 6.563 ( 2.239 1.009 0.000) 2.456 6.650 ( 3.164 7.880 0.000) 8.492 6.741 ( -2.996 0.493 0.000) 3.036 6.779 ( 4.714 2.978 0.000) 5.575 6.854 ( 0.827 1.655 0.000) 1.850 7.338 ( 2.771 -11.289 0.000) 11.624======================= Grid point 16 (9/24) =======================q-point: ( 0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.027 ( 10.402 10.070 0.000) 14.478 1.138 ( 9.520 13.171 0.000) 16.251 1.490 ( 5.288 -2.651 0.000) 5.915 1.556 ( -2.461 4.563 0.000) 5.184 1.646 ( 5.431 6.067 0.000) 8.143 1.747 ( 6.021 5.152 0.000) 7.925 1.750 ( 2.674 -1.650 0.000) 3.142 1.801 ( 2.717 0.626 0.000) 2.788 1.991 ( -2.847 0.126 0.000) 2.850 2.037 ( 3.762 2.944 0.000) 4.777 2.077 ( 2.263 2.128 0.000) 3.106 2.169 ( 6.762 8.467 0.000) 10.836 2.489 ( -6.442 -11.951 0.000) 13.577 2.595 ( -15.455 -5.491 0.000) 16.401 2.724 ( -0.507 -3.437 0.000) 3.474 2.732 ( -5.892 -2.467 0.000) 6.388 2.894 ( -4.243 -6.528 0.000) 7.786 2.936 ( -1.694 -2.893 0.000) 3.352 3.011 ( -2.550 -1.927 0.000) 3.197 3.020 ( -4.658 -5.896 0.000) 7.514 5.375 ( 0.275 0.261 0.000) 0.379 5.386 ( 0.463 -0.269 0.000) 0.535 5.387 ( -0.259 0.426 0.000) 0.499 5.401 ( 0.045 -0.008 0.000) 0.046 5.831 ( 1.355 1.181 0.000) 1.797 5.859 ( 2.539 0.907 0.000) 2.697 5.869 ( 1.771 2.948 0.000) 3.439 5.984 ( -1.178 -0.295 0.000) 1.215 6.527 ( 0.505 3.540 0.000) 3.576 6.543 ( 1.658 3.330 0.000) 3.720 6.644 ( 5.508 0.727 0.000) 5.556 6.723 ( 0.965 -0.862 0.000) 1.294 6.755 ( 6.938 6.276 0.000) 9.355 6.878 ( 1.678 2.921 0.000) 3.369 6.880 ( 4.082 4.575 0.000) 6.131 7.314 ( -5.066 -4.445 0.000) 6.740======================= Grid point 17 (10/24) =======================q-point: ( 0.43 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.217 ( 7.203 7.672 0.000) 10.524 1.269 ( 2.669 10.326 0.000) 10.666 1.536 ( 0.663 7.844 0.000) 7.872 1.591 ( -4.532 9.023 0.000) 10.098 1.663 ( 8.670 0.300 0.000) 8.675 1.772 ( -3.405 -0.074 0.000) 3.406 1.853 ( 8.393 -4.074 0.000) 9.330 1.966 ( 1.517 -2.004 0.000) 2.514 1.995 ( -1.490 -0.126 0.000) 1.496 2.019 ( 8.814 -7.775 0.000) 11.753 2.187 ( -7.371 -1.660 0.000) 7.556 2.312 ( -8.477 -6.702 0.000) 10.807 2.329 ( 6.813 2.705 0.000) 7.330 2.387 ( 8.051 3.507 0.000) 8.781 2.538 ( -10.752 2.233 0.000) 10.981 2.633 ( -9.643 3.017 0.000) 10.104 2.881 ( 1.179 -6.859 0.000) 6.960 2.893 ( -0.795 -8.184 0.000) 8.223 2.953 ( -1.780 -6.814 0.000) 7.042 2.964 ( -2.116 -2.662 0.000) 3.400 5.380 ( 0.223 0.317 0.000) 0.387 5.384 ( -0.134 0.395 0.000) 0.417 5.396 ( 0.408 -0.228 0.000) 0.467 5.401 ( -0.120 -0.153 0.000) 0.194 5.865 ( 1.773 1.490 0.000) 2.316 5.888 ( -0.145 2.163 0.000) 2.168 5.910 ( 2.223 0.403 0.000) 2.260 5.950 ( -1.885 0.237 0.000) 1.900 6.544 ( 0.962 4.003 0.000) 4.117 6.557 ( -0.099 4.340 0.000) 4.341 6.741 ( 2.774 -0.934 0.000) 2.927 6.751 ( 1.138 -1.276 0.000) 1.710 6.883 ( 3.760 4.490 0.000) 5.856 6.923 ( -0.058 4.850 0.000) 4.851 6.963 ( 8.190 5.090 0.000) 9.643 7.157 ( -9.495 1.842 0.000) 9.672======================= Grid point 22 (11/24) =======================q-point: ( 0.14 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.099 ( 4.809 11.970 0.000) 12.900 1.182 ( 9.452 12.464 0.000) 15.642 1.313 ( 2.555 -8.898 0.000) 9.258 1.400 ( 7.788 -8.532 0.000) 11.552 1.730 ( -5.128 6.203 0.000) 8.048 1.802 ( -7.046 0.171 0.000) 7.048 1.847 ( -1.199 2.797 0.000) 3.043 1.876 ( -0.406 1.921 0.000) 1.963 2.043 ( 1.352 4.618 0.000) 4.812 2.168 ( 2.507 17.874 0.000) 18.049 2.233 ( -0.859 13.592 0.000) 13.620 2.266 ( 0.321 -14.633 0.000) 14.637 2.310 ( 1.817 12.468 0.000) 12.600 2.536 ( -4.682 -16.484 0.000) 17.136 2.555 ( 0.953 -10.552 0.000) 10.594 2.580 ( 0.590 -15.465 0.000) 15.476 2.951 ( 0.612 2.161 0.000) 2.246 2.999 ( -0.095 -2.375 0.000) 2.377 3.015 ( -7.621 2.436 0.000) 8.001 3.078 ( -7.119 -3.255 0.000) 7.828 5.374 ( 0.183 0.144 0.000) 0.233 5.376 ( 0.222 -0.040 0.000) 0.226 5.401 ( -0.304 0.242 0.000) 0.389 5.403 ( -0.187 0.022 0.000) 0.188 5.837 ( 0.307 0.969 0.000) 1.016 5.844 ( 0.553 0.428 0.000) 0.699 5.896 ( 1.732 3.249 0.000) 3.682 5.956 ( 1.130 -2.460 0.000) 2.707 6.526 ( 3.183 2.051 0.000) 3.787 6.560 ( 2.735 -1.138 0.000) 2.962 6.634 ( -2.345 5.442 0.000) 5.926 6.718 ( -3.746 -2.507 0.000) 4.508 6.795 ( 2.428 5.644 0.000) 6.144 6.865 ( 1.656 -1.149 0.000) 2.015 6.886 ( 7.117 7.351 0.000) 10.231 7.089 ( 6.958 -12.056 0.000) 13.920======================= Grid point 23 (12/24) =======================q-point: ( 0.29 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.232 ( 7.860 9.593 0.000) 12.402 1.393 ( 9.426 11.529 0.000) 14.891 1.401 ( 6.675 -6.521 0.000) 9.332 1.594 ( 9.873 -7.754 0.000) 12.554 1.657 ( -1.230 4.991 0.000) 5.140 1.735 ( 0.839 -1.737 0.000) 1.929 1.815 ( -1.629 3.002 0.000) 3.416 1.855 ( -1.461 -0.122 0.000) 1.466 2.022 ( -2.839 5.528 0.000) 6.214 2.137 ( -5.363 8.970 0.000) 10.451 2.222 ( -3.875 -12.529 0.000) 13.114 2.293 ( 3.211 13.043 0.000) 13.432 2.373 ( 3.618 10.373 0.000) 10.986 2.391 ( -6.406 -9.599 0.000) 11.540 2.584 ( 1.800 -9.560 0.000) 9.728 2.622 ( 3.334 -12.651 0.000) 13.083 2.823 ( -10.229 2.615 0.000) 10.558 2.910 ( -7.923 -5.078 0.000) 9.411 2.929 ( -3.588 1.671 0.000) 3.958 2.972 ( -2.748 -2.138 0.000) 3.482 5.380 ( 0.333 0.194 0.000) 0.386 5.383 ( 0.425 -0.112 0.000) 0.440 5.395 ( -0.218 0.334 0.000) 0.399 5.400 ( -0.118 -0.133 0.000) 0.178 5.855 ( 1.546 1.070 0.000) 1.880 5.868 ( 1.818 -0.101 0.000) 1.821 5.928 ( 1.016 2.615 0.000) 2.805 5.969 ( -0.120 -1.299 0.000) 1.305 6.601 ( 3.352 2.333 0.000) 4.084 6.617 ( 0.440 4.458 0.000) 4.479 6.638 ( 4.404 -1.226 0.000) 4.571 6.689 ( 0.495 -2.523 0.000) 2.572 6.871 ( 4.991 4.391 0.000) 6.648 6.916 ( 3.506 0.117 0.000) 3.508 7.007 ( 4.054 7.635 0.000) 8.644 7.176 ( 1.154 -8.288 0.000) 8.368======================= Grid point 24 (13/24) =======================q-point: ( 0.43 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.401 ( 7.987 9.735 0.000) 12.592 1.501 ( -0.109 11.679 0.000) 11.680 1.579 ( 8.445 -6.124 0.000) 10.432 1.685 ( -2.239 -2.936 0.000) 3.693 1.708 ( 6.781 5.205 0.000) 8.549 1.803 ( 4.831 -2.683 0.000) 5.527 1.807 ( -0.560 2.431 0.000) 2.495 1.870 ( 2.718 -4.555 0.000) 5.304 1.959 ( -2.116 4.201 0.000) 4.704 2.003 ( -6.212 2.634 0.000) 6.747 2.107 ( -10.127 -5.762 0.000) 11.652 2.118 ( -5.907 -9.603 0.000) 11.274 2.458 ( 4.783 7.754 0.000) 9.110 2.499 ( 5.937 7.862 0.000) 9.852 2.624 ( 1.766 -6.748 0.000) 6.976 2.645 ( -4.847 6.028 0.000) 7.735 2.695 ( 2.491 -8.691 0.000) 9.041 2.801 ( -8.003 2.285 0.000) 8.323 2.811 ( -0.042 -7.672 0.000) 7.673 2.889 ( -5.102 -4.573 0.000) 6.851 5.387 ( 0.304 0.284 0.000) 0.417 5.392 ( 0.386 -0.196 0.000) 0.433 5.392 ( -0.186 0.346 0.000) 0.393 5.397 ( -0.189 -0.222 0.000) 0.292 5.895 ( 2.113 1.256 0.000) 2.458 5.911 ( 2.176 -0.304 0.000) 2.197 5.929 ( -0.955 1.650 0.000) 1.907 5.950 ( -1.559 -0.402 0.000) 1.610 6.636 ( 1.043 4.387 0.000) 4.510 6.643 ( 0.727 3.785 0.000) 3.855 6.707 ( 1.760 -2.425 0.000) 2.997 6.711 ( 0.966 -2.789 0.000) 2.951 6.976 ( 4.527 3.940 0.000) 6.001 7.019 ( 6.394 0.197 0.000) 6.397 7.038 ( -1.020 5.862 0.000) 5.950 7.138 ( -4.445 -3.388 0.000) 5.589======================= Grid point 57 (14/24) =======================q-point: ( 0.14 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.702 ( 10.413 10.413 10.413) 18.035 0.702 ( 10.413 10.413 10.413) 18.035 1.163 ( 17.147 17.147 17.147) 29.700 1.512 ( -1.821 -1.821 -1.821) 3.154 1.512 ( -1.821 -1.821 -1.821) 3.154 1.696 ( 1.214 1.214 1.214) 2.103 1.764 ( -1.941 -1.941 -1.941) 3.363 1.783 ( 3.865 3.865 3.865) 6.694 1.783 ( 3.865 3.865 3.865) 6.694 2.025 ( -1.552 -1.552 -1.552) 2.688 2.086 ( -0.254 -0.254 -0.254) 0.440 2.086 ( -0.254 -0.254 -0.254) 0.440 2.721 ( -0.780 -0.780 -0.780) 1.351 2.721 ( -0.780 -0.780 -0.780) 1.351 2.773 ( 0.181 0.181 0.181) 0.314 2.982 ( -4.879 -4.879 -4.879) 8.450 2.982 ( -4.879 -4.879 -4.879) 8.450 3.092 ( -1.396 -1.396 -1.396) 2.418 3.111 ( -4.465 -4.465 -4.465) 7.733 3.111 ( -4.465 -4.465 -4.465) 7.733 5.367 ( 0.174 0.174 0.174) 0.302 5.386 ( -0.137 -0.137 -0.137) 0.237 5.393 ( -0.013 -0.013 -0.013) 0.022 5.393 ( -0.013 -0.013 -0.013) 0.022 5.797 ( 1.810 1.810 1.810) 3.135 5.797 ( 1.810 1.810 1.810) 3.135 5.798 ( 0.384 0.384 0.384) 0.665 6.008 ( -0.242 -0.242 -0.242) 0.420 6.489 ( 0.952 0.952 0.952) 1.648 6.489 ( 0.952 0.952 0.952) 1.648 6.535 ( 3.099 3.099 3.099) 5.367 6.535 ( 3.099 3.099 3.099) 5.367 6.747 ( 3.892 3.892 3.892) 6.741 6.786 ( -0.034 -0.034 -0.034) 0.058 6.786 ( -0.034 -0.034 -0.034) 0.058 7.511 ( -2.078 -2.078 -2.078) 3.599======================= Grid point 58 (15/24) =======================q-point: ( 0.29 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.908 ( 10.937 7.228 6.716) 14.730 0.978 ( 13.460 6.478 8.169) 17.025 1.456 ( -3.705 0.859 -0.917) 3.912 1.503 ( 6.699 2.470 2.327) 7.510 1.568 ( 9.113 1.669 3.680) 9.969 1.696 ( 2.919 2.601 2.390) 4.583 1.735 ( 3.250 -1.149 -0.762) 3.530 1.848 ( 2.524 3.636 -3.243) 5.487 1.930 ( 4.457 -3.061 1.900) 5.731 2.034 ( 2.628 -0.426 -0.181) 2.668 2.091 ( 3.405 1.425 0.754) 3.767 2.099 ( 3.359 1.727 2.405) 4.478 2.575 ( -12.923 0.101 -2.814) 13.226 2.665 ( -6.579 -5.406 -0.528) 8.532 2.759 ( -2.431 -1.159 -0.893) 2.838 2.810 ( -11.519 -3.580 -3.450) 12.546 2.930 ( -0.355 -1.208 -2.707) 2.985 2.966 ( -4.224 -3.845 -3.720) 6.816 3.052 ( -2.478 -0.453 -0.365) 2.545 3.072 ( -2.366 -5.833 -6.471) 9.027 5.372 ( 0.247 0.174 0.169) 0.346 5.381 ( -0.229 0.244 0.187) 0.383 5.394 ( 0.253 -0.155 -0.087) 0.309 5.398 ( 0.243 -0.102 -0.153) 0.305 5.815 ( 1.278 0.519 0.532) 1.478 5.836 ( 1.766 1.691 1.321) 2.779 5.850 ( 3.033 1.453 1.533) 3.696 5.994 ( -1.151 -0.010 0.333) 1.198 6.495 ( 0.665 1.567 1.398) 2.203 6.516 ( 1.064 -1.782 0.942) 2.280 6.600 ( 4.107 4.414 1.330) 6.174 6.665 ( 6.750 1.338 2.027) 7.174 6.783 ( 0.903 2.487 0.561) 2.705 6.809 ( 3.358 2.478 3.300) 5.321 6.856 ( 4.201 2.645 3.301) 5.962 7.389 ( -9.240 2.670 2.910) 10.049======================= Grid point 59 (16/24) =======================q-point: ( 0.43 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.119 ( 9.089 3.181 4.007) 10.430 1.201 ( 5.332 1.690 6.492) 8.570 1.382 ( -0.855 6.777 2.834) 7.395 1.486 ( -6.439 6.621 5.919) 10.969 1.672 ( 5.945 -2.905 -2.423) 7.047 1.759 ( -1.199 -2.923 -5.439) 6.290 1.854 ( 3.865 -2.372 -3.052) 5.466 1.887 ( 1.423 2.054 -3.545) 4.337 2.046 ( 2.759 -1.427 0.318) 3.122 2.151 ( 15.941 -1.951 3.021) 16.342 2.227 ( 1.706 -0.653 -0.982) 2.074 2.270 ( 1.272 0.192 1.219) 1.772 2.326 ( 7.211 2.887 1.069) 7.841 2.465 ( -12.168 -5.461 -0.888) 13.367 2.535 ( -13.951 -1.963 -1.927) 14.220 2.606 ( -12.370 1.967 1.841) 12.660 2.943 ( 1.711 -2.895 -2.660) 4.288 2.965 ( 2.179 -2.778 -4.931) 6.065 2.998 ( -2.566 -2.142 -1.258) 3.572 3.021 ( -2.545 -3.796 -5.127) 6.868 5.376 ( 0.168 0.198 0.173) 0.312 5.379 ( -0.071 0.257 0.205) 0.337 5.400 ( 0.235 -0.151 -0.151) 0.318 5.402 ( 0.041 -0.113 -0.178) 0.215 5.843 ( 1.269 0.772 0.449) 1.552 5.857 ( 0.135 1.281 0.663) 1.448 5.912 ( 2.831 1.075 1.502) 3.380 5.962 ( -2.021 0.391 1.156) 2.361 6.512 ( 0.848 0.391 1.828) 2.053 6.524 ( -0.225 -1.277 1.760) 2.186 6.687 ( 3.746 2.612 -1.962) 4.970 6.734 ( -0.405 0.024 -2.707) 2.737 6.834 ( 3.818 4.460 3.812) 7.000 6.876 ( 0.675 2.654 3.200) 4.212 6.961 ( 8.045 6.005 7.788) 12.706 7.169 ( -11.390 5.871 6.833) 14.522======================= Grid point 65 (17/24) =======================q-point: ( 0.29 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.081 ( 9.027 8.510 5.327) 13.501 1.164 ( 9.007 11.543 2.496) 14.852 1.488 ( 4.353 -0.774 0.010) 4.421 1.507 ( -0.003 3.157 -1.524) 3.505 1.652 ( 1.417 1.702 -4.872) 5.352 1.717 ( 2.592 2.419 3.922) 5.287 1.784 ( 1.305 1.921 -0.892) 2.488 1.827 ( 3.366 -1.809 3.135) 4.944 1.956 ( -0.644 2.959 -4.495) 5.420 2.056 ( -1.264 2.226 3.896) 4.662 2.116 ( 7.470 2.664 3.211) 8.557 2.185 ( 5.960 7.905 0.972) 9.948 2.478 ( -6.701 -11.459 -1.095) 13.319 2.548 ( -12.814 -5.475 -4.231) 14.563 2.702 ( -3.020 -3.301 -3.380) 5.608 2.731 ( -4.986 -4.998 -0.276) 7.065 2.857 ( -3.992 -5.342 -4.518) 8.056 2.903 ( -1.368 -2.469 -1.737) 3.315 2.955 ( -4.334 -3.941 -4.516) 7.396 3.031 ( -1.821 -1.734 0.932) 2.682 5.377 ( 0.260 0.255 0.150) 0.394 5.386 ( 0.194 0.093 0.113) 0.243 5.391 ( -0.027 0.063 0.213) 0.224 5.399 ( 0.100 0.064 -0.213) 0.244 5.836 ( 1.485 1.409 0.713) 2.167 5.873 ( 2.027 1.212 1.386) 2.739 5.887 ( 1.812 2.492 1.339) 3.359 5.991 ( -0.736 -0.385 0.485) 0.961 6.519 ( 1.124 1.741 0.216) 2.083 6.538 ( 1.149 2.200 -1.022) 2.684 6.661 ( 3.068 1.130 1.516) 3.603 6.696 ( 1.406 1.111 -0.808) 1.966 6.855 ( 6.016 4.952 6.432) 10.104 6.885 ( 4.660 5.384 3.625) 7.991 6.961 ( 5.495 6.075 6.515) 10.467 7.385 ( -3.477 -3.270 4.974) 6.894======================= Grid point 66 (18/24) =======================q-point: ( 0.43 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.237 ( 5.759 7.628 2.579) 9.900 1.288 ( 1.735 7.666 2.008) 8.112 1.538 ( 4.068 6.974 1.070) 8.145 1.604 ( 1.320 4.220 -0.623) 4.466 1.680 ( 1.323 2.818 2.583) 4.045 1.722 ( -0.847 0.206 -4.433) 4.518 1.800 ( 5.858 -2.020 -3.155) 6.954 1.915 ( -0.653 0.685 -3.825) 3.940 1.958 ( 0.631 -6.238 -3.308) 7.089 2.059 ( 2.382 -6.145 2.522) 7.057 2.187 ( -5.026 -3.326 -0.935) 6.099 2.303 ( -4.797 -3.002 -1.110) 5.767 2.339 ( 1.234 -1.430 0.479) 1.949 2.420 ( 10.360 4.845 3.367) 11.922 2.517 ( -9.742 1.856 -1.858) 10.090 2.656 ( -7.976 2.081 1.677) 8.411 2.805 ( 0.634 -8.352 -6.725) 10.742 2.861 ( -4.060 -7.069 -5.863) 10.041 2.928 ( 2.478 -3.272 1.103) 4.250 2.984 ( -2.646 -2.277 1.151) 3.676 5.382 ( 0.221 0.294 0.133) 0.391 5.385 ( -0.139 0.360 0.147) 0.413 5.396 ( 0.308 -0.176 0.024) 0.355 5.400 ( -0.054 -0.092 -0.120) 0.161 5.870 ( 1.666 1.735 0.763) 2.523 5.892 ( -0.262 2.029 0.712) 2.166 5.929 ( 2.145 0.576 1.474) 2.666 5.967 ( -1.527 0.067 1.182) 1.932 6.542 ( 0.999 2.658 0.198) 2.847 6.552 ( 0.105 3.050 -0.223) 3.060 6.704 ( 1.535 -0.580 -2.237) 2.774 6.720 ( 0.268 -1.189 -2.357) 2.654 6.956 ( 3.767 6.839 7.058) 10.525 6.984 ( 1.912 7.161 6.645) 9.954 7.085 ( 8.072 5.153 8.943) 13.103 7.261 ( -8.111 2.311 7.831) 11.508======================= Grid point 72 (19/24) =======================q-point: ( 0.29 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.249 ( 7.926 7.729 2.055) 11.260 1.354 ( 8.471 1.139 -1.059) 8.613 1.477 ( 5.664 4.820 4.791) 8.847 1.582 ( 1.902 1.679 -1.865) 3.148 1.672 ( 3.691 -3.032 2.054) 5.200 1.695 ( 0.800 -1.592 -1.499) 2.329 1.804 ( -1.953 2.062 -3.063) 4.177 1.829 ( -2.213 0.940 -0.243) 2.417 2.007 ( -3.176 3.681 -3.428) 5.949 2.126 ( -5.785 1.610 -0.354) 6.015 2.236 ( -3.313 -7.387 0.989) 8.156 2.245 ( -0.514 5.940 -4.739) 7.616 2.394 ( -3.064 -4.745 -0.350) 5.659 2.406 ( 4.483 11.556 3.411) 12.855 2.534 ( 2.231 -10.089 -3.525) 10.918 2.655 ( 2.252 -8.834 1.837) 9.300 2.771 ( -9.424 1.112 -4.641) 10.564 2.839 ( -7.058 -4.062 -5.370) 9.755 2.942 ( -3.031 1.853 0.581) 3.600 2.988 ( -2.169 -2.304 1.012) 3.322 5.381 ( 0.300 0.208 0.151) 0.395 5.385 ( 0.371 -0.127 0.186) 0.434 5.396 ( -0.180 0.263 0.032) 0.321 5.399 ( -0.078 -0.060 -0.091) 0.134 5.866 ( 1.704 1.343 1.093) 2.429 5.883 ( 1.857 -0.233 1.398) 2.336 5.939 ( 0.841 2.334 0.846) 2.621 5.976 ( 0.016 -1.205 0.536) 1.319 6.558 ( 2.530 1.574 -1.226) 3.222 6.570 ( 2.553 0.591 -2.163) 3.398 6.677 ( 0.283 0.942 0.826) 1.284 6.698 ( -0.869 -0.733 -0.501) 1.242 6.953 ( 7.003 3.684 7.501) 10.903 6.976 ( 6.596 1.942 6.781) 9.657 7.100 ( 5.096 8.015 7.642) 12.190 7.268 ( 2.188 -7.661 7.214) 10.748======================= Grid point 73 (20/24) =======================q-point: ( 0.43 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.409 ( 7.092 9.016 1.104) 11.524 1.496 ( 0.697 10.851 -0.417) 10.881 1.582 ( 7.038 -4.760 0.199) 8.499 1.667 ( 6.170 2.724 -1.939) 7.018 1.699 ( -1.973 -1.151 -0.628) 2.368 1.742 ( 2.746 -1.415 -1.903) 3.628 1.803 ( 0.969 -0.474 -4.245) 4.380 1.817 ( -0.544 -3.481 -1.182) 3.716 1.942 ( -2.353 3.235 -3.213) 5.131 2.006 ( -4.357 1.892 1.110) 4.878 2.091 ( -7.094 -5.457 -1.508) 9.077 2.142 ( -6.310 -7.663 1.508) 10.040 2.414 ( 4.524 5.577 -3.686) 8.072 2.505 ( 0.165 3.756 -2.104) 4.309 2.565 ( -0.741 -4.960 -5.161) 7.196 2.635 ( -4.437 -3.792 -3.455) 6.783 2.673 ( 5.451 2.788 0.572) 6.149 2.810 ( 0.714 -3.201 1.553) 3.628 2.839 ( -4.041 -0.182 3.044) 5.062 2.918 ( -4.569 -4.123 2.232) 6.547 5.388 ( 0.277 0.270 0.087) 0.396 5.392 ( 0.064 0.095 0.060) 0.129 5.392 ( 0.077 0.016 0.062) 0.100 5.397 ( -0.150 -0.175 -0.032) 0.233 5.906 ( 1.979 1.542 1.117) 2.746 5.924 ( 1.639 0.184 1.186) 2.031 5.941 ( -0.463 1.098 1.028) 1.574 5.962 ( -1.255 -0.638 1.002) 1.728 6.606 ( 1.888 2.998 -1.526) 3.857 6.616 ( 1.310 2.616 -1.892) 3.484 6.678 ( -0.028 -1.640 -1.793) 2.430 6.687 ( -0.548 -1.962 -1.999) 2.855 7.083 ( 5.188 4.905 9.375) 11.784 7.122 ( 5.350 3.386 9.180) 11.152 7.156 ( 1.650 3.770 9.522) 10.373 7.252 ( -3.628 -3.149 9.133) 10.320======================= Grid point 114 (21/24) =======================q-point: ( 0.29 0.29 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.237 ( 6.844 6.844 6.844) 11.855 1.237 ( 6.844 6.844 6.844) 11.855 1.522 ( 2.644 2.644 2.644) 4.580 1.522 ( 2.644 2.644 2.644) 4.580 1.560 ( -1.321 -1.321 -1.321) 2.287 1.743 ( -1.177 -1.177 -1.177) 2.038 1.840 ( 3.599 3.599 3.599) 6.234 1.860 ( -1.363 -1.363 -1.363) 2.361 1.860 ( -1.363 -1.363 -1.363) 2.361 2.117 ( -0.625 -0.625 -0.625) 1.082 2.117 ( -0.625 -0.625 -0.625) 1.082 2.295 ( 8.705 8.705 8.705) 15.077 2.430 ( -6.021 -6.021 -6.021) 10.428 2.430 ( -6.021 -6.021 -6.021) 10.428 2.602 ( -3.770 -3.770 -3.770) 6.530 2.697 ( -6.210 -6.210 -6.210) 10.757 2.697 ( -6.210 -6.210 -6.210) 10.757 2.897 ( -0.562 -0.562 -0.562) 0.973 2.897 ( -0.562 -0.562 -0.562) 0.973 3.029 ( -1.181 -1.181 -1.181) 2.045 5.381 ( 0.230 0.230 0.230) 0.399 5.390 ( 0.168 0.168 0.168) 0.291 5.395 ( 0.026 0.026 0.026) 0.045 5.395 ( 0.026 0.026 0.026) 0.045 5.862 ( 1.761 1.761 1.761) 3.051 5.912 ( 1.621 1.621 1.621) 2.808 5.912 ( 1.621 1.621 1.621) 2.808 5.996 ( -0.092 -0.092 -0.092) 0.160 6.536 ( 1.143 1.143 1.143) 1.980 6.536 ( 1.143 1.143 1.143) 1.980 6.679 ( -0.199 -0.199 -0.199) 0.345 6.679 ( -0.199 -0.199 -0.199) 0.345 7.015 ( 8.195 8.195 8.195) 14.195 7.015 ( 8.195 8.195 8.195) 14.195 7.111 ( 7.338 7.338 7.338) 12.711 7.449 ( 0.546 0.546 0.546) 0.946======================= Grid point 115 (22/24) =======================q-point: ( 0.43 0.29 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.331 ( 4.051 6.068 6.223) 9.589 1.370 ( 1.516 3.089 6.279) 7.160 1.560 ( 4.658 2.077 -0.253) 5.106 1.597 ( 3.534 4.690 1.422) 6.042 1.647 ( 3.778 -0.792 0.131) 3.862 1.739 ( 0.109 -1.484 -1.770) 2.313 1.780 ( -2.042 3.950 4.358) 6.226 1.826 ( -1.746 0.218 -4.387) 4.727 1.897 ( 1.247 -6.012 -2.899) 6.790 2.055 ( -8.763 -6.764 -3.200) 11.523 2.149 ( 5.918 -4.225 -3.049) 7.885 2.262 ( -4.536 0.469 -2.650) 5.275 2.345 ( -2.057 -4.499 -0.089) 4.948 2.403 ( -4.102 -2.553 -4.901) 6.882 2.541 ( 1.887 0.476 0.796) 2.103 2.617 ( -3.496 -6.037 -6.917) 9.824 2.661 ( 5.016 -1.995 -2.302) 5.868 2.804 ( -6.720 2.921 2.318) 7.685 2.943 ( 2.601 -0.873 -0.447) 2.779 2.992 ( -2.184 -0.850 -0.732) 2.455 5.385 ( 0.220 0.213 0.211) 0.372 5.389 ( -0.163 0.229 0.224) 0.360 5.396 ( 0.134 -0.045 -0.044) 0.148 5.397 ( 0.041 -0.075 -0.096) 0.129 5.899 ( 1.628 2.022 1.932) 3.236 5.920 ( -0.327 2.061 1.845) 2.785 5.956 ( 1.886 0.736 0.994) 2.256 5.985 ( -0.940 0.316 0.494) 1.108 6.560 ( 0.886 1.007 1.541) 2.043 6.562 ( 0.839 1.270 1.208) 1.943 6.672 ( 0.016 -0.899 -1.174) 1.479 6.678 ( -0.359 -1.198 -1.621) 2.048 7.141 ( 4.100 9.745 9.780) 14.402 7.156 ( 3.133 9.678 9.335) 13.807 7.261 ( 7.838 6.994 7.293) 12.788 7.401 ( -5.073 4.747 4.864) 8.481======================= Grid point 122 (23/24) =======================q-point: ( 0.43 0.43 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.458 ( 5.181 6.101 3.847) 8.881 1.499 ( 2.975 7.348 1.209) 8.019 1.586 ( 4.795 -1.080 0.624) 4.955 1.655 ( 3.556 1.831 0.594) 4.043 1.677 ( -0.313 1.200 0.887) 1.524 1.712 ( -1.423 -1.657 -3.561) 4.178 1.752 ( -0.973 -3.123 -0.364) 3.292 1.817 ( -3.961 -6.477 2.041) 7.862 1.866 ( 2.677 6.064 -3.643) 7.564 2.003 ( -4.888 1.766 -1.709) 5.471 2.038 ( -0.737 -4.016 -3.966) 5.692 2.163 ( -7.538 -7.764 0.123) 10.822 2.327 ( 1.867 2.178 -4.105) 5.008 2.384 ( -0.058 -0.901 -8.158) 8.208 2.444 ( -3.942 -3.866 -6.024) 8.171 2.485 ( -4.886 -5.216 -8.643) 11.215 2.764 ( 7.038 6.912 5.876) 11.482 2.870 ( 0.622 -0.104 3.484) 3.541 2.902 ( -1.128 -0.412 2.643) 2.903 2.956 ( -2.688 -2.586 1.071) 3.880 5.390 ( 0.206 0.208 0.112) 0.313 5.393 ( -0.043 0.076 0.057) 0.104 5.394 ( 0.055 -0.069 0.044) 0.099 5.396 ( -0.071 -0.078 -0.076) 0.129 5.939 ( 1.719 1.651 1.952) 3.081 5.955 ( 0.947 0.656 1.739) 2.086 5.966 ( 0.328 0.646 1.313) 1.500 5.984 ( -0.622 -0.520 0.997) 1.285 6.593 ( 1.477 1.663 0.196) 2.233 6.595 ( 1.435 1.566 -0.046) 2.125 6.649 ( -0.958 -1.135 -1.068) 1.829 6.651 ( -1.049 -1.278 -1.320) 2.116 7.303 ( 5.399 5.359 10.849) 13.250 7.329 ( 5.318 4.968 9.844) 12.242 7.360 ( 3.414 3.762 9.249) 10.552 7.438 ( -1.468 -1.392 7.831) 8.088======================= Grid point 171 (24/24) =======================q-point: ( 0.43 0.43 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.549 ( 3.529 3.529 3.529) 6.112 1.549 ( 3.529 3.529 3.529) 6.112 1.635 ( 4.028 4.028 4.028) 6.978 1.653 ( -1.705 -1.705 -1.705) 2.953 1.653 ( -1.705 -1.705 -1.705) 2.953 1.732 ( 0.582 0.582 0.582) 1.009 1.758 ( -0.116 -0.116 -0.116) 0.200 1.758 ( -0.116 -0.116 -0.116) 0.200 1.935 ( 0.222 0.222 0.222) 0.384 1.935 ( -1.167 -1.167 -1.167) 2.022 1.935 ( -1.167 -1.167 -1.167) 2.022 2.096 ( -7.375 -7.375 -7.375) 12.774 2.276 ( -0.684 -0.684 -0.684) 1.184 2.276 ( -0.684 -0.684 -0.684) 1.184 2.338 ( -4.273 -4.273 -4.273) 7.402 2.338 ( -4.273 -4.273 -4.273) 7.402 2.874 ( 4.455 4.455 4.455) 7.716 2.930 ( 0.779 0.779 0.779) 1.350 2.930 ( 0.779 0.779 0.779) 1.350 2.955 ( -0.811 -0.811 -0.811) 1.404 5.392 ( 0.111 0.111 0.111) 0.192 5.394 ( -0.024 -0.024 -0.024) 0.042 5.394 ( -0.023 -0.023 -0.023) 0.040 5.394 ( -0.022 -0.022 -0.022) 0.039 5.975 ( 1.340 1.340 1.340) 2.321 5.986 ( 0.700 0.700 0.700) 1.212 5.986 ( 0.700 0.700 0.700) 1.212 5.996 ( 0.041 0.041 0.041) 0.071 6.606 ( 0.781 0.781 0.781) 1.352 6.606 ( 0.781 0.781 0.781) 1.352 6.631 ( -0.755 -0.755 -0.755) 1.308 6.631 ( -0.755 -0.755 -0.755) 1.308 7.482 ( 4.947 4.947 4.947) 8.568 7.482 ( 4.947 4.947 4.947) 8.568 7.498 ( 3.954 3.954 3.954) 6.848 7.537 ( 1.397 1.397 1.397) 2.419=================== 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 3/12348 10.0 308.951 308.951 308.951 0.000 0.000 -0.000 3/12348 20.0 64.019 64.019 64.019 0.000 0.000 -0.000 3/12348 30.0 33.767 33.767 33.767 0.000 0.000 -0.000 3/12348 40.0 24.101 24.101 24.101 0.000 0.000 -0.000 3/12348 50.0 19.057 19.057 19.057 0.000 0.000 -0.000 3/12348 60.0 15.844 15.844 15.844 0.000 0.000 -0.000 3/12348 70.0 13.611 13.611 13.611 0.000 0.000 -0.000 3/12348 80.0 11.972 11.972 11.972 0.000 0.000 -0.000 3/12348 90.0 10.717 10.717 10.717 0.000 0.000 -0.000 3/12348 100.0 9.725 9.725 9.725 0.000 0.000 -0.000 3/12348 110.0 8.917 8.917 8.917 0.000 0.000 -0.000 3/12348 120.0 8.246 8.246 8.246 0.000 0.000 -0.000 3/12348 130.0 7.678 7.678 7.678 0.000 0.000 -0.000 3/12348 140.0 7.189 7.189 7.189 0.000 0.000 -0.000 3/12348 150.0 6.764 6.764 6.764 0.000 0.000 -0.000 3/12348 160.0 6.391 6.391 6.391 0.000 0.000 -0.000 3/12348 170.0 6.059 6.059 6.059 0.000 0.000 -0.000 3/12348 180.0 5.762 5.762 5.762 0.000 0.000 -0.000 3/12348 190.0 5.495 5.495 5.495 0.000 0.000 -0.000 3/12348 200.0 5.252 5.252 5.252 0.000 0.000 -0.000 3/12348 210.0 5.032 5.032 5.032 0.000 0.000 -0.000 3/12348 220.0 4.830 4.830 4.830 0.000 0.000 -0.000 3/12348 230.0 4.644 4.644 4.644 0.000 0.000 -0.000 3/12348 240.0 4.473 4.473 4.473 0.000 0.000 -0.000 3/12348 250.0 4.314 4.314 4.314 0.000 0.000 -0.000 3/12348 260.0 4.167 4.167 4.167 0.000 0.000 -0.000 3/12348 270.0 4.029 4.029 4.029 0.000 0.000 -0.000 3/12348 280.0 3.901 3.901 3.901 0.000 0.000 -0.000 3/12348 290.0 3.781 3.781 3.781 0.000 0.000 -0.000 3/12348 300.0 3.668 3.668 3.668 0.000 0.000 -0.000 3/12348 310.0 3.562 3.562 3.562 0.000 0.000 -0.000 3/12348 320.0 3.462 3.462 3.462 0.000 0.000 -0.000 3/12348 330.0 3.368 3.368 3.368 0.000 0.000 -0.000 3/12348 340.0 3.279 3.279 3.279 0.000 0.000 -0.000 3/12348 350.0 3.194 3.194 3.194 0.000 0.000 -0.000 3/12348 360.0 3.114 3.114 3.114 0.000 0.000 -0.000 3/12348 370.0 3.038 3.038 3.038 0.000 0.000 -0.000 3/12348 380.0 2.966 2.966 2.966 0.000 0.000 -0.000 3/12348 390.0 2.897 2.897 2.897 0.000 0.000 -0.000 3/12348 400.0 2.831 2.831 2.831 0.000 0.000 -0.000 3/12348 410.0 2.768 2.768 2.768 0.000 0.000 -0.000 3/12348 420.0 2.708 2.708 2.708 0.000 0.000 -0.000 3/12348 430.0 2.651 2.651 2.651 0.000 0.000 -0.000 3/12348 440.0 2.595 2.595 2.595 0.000 0.000 -0.000 3/12348 450.0 2.543 2.543 2.543 0.000 0.000 -0.000 3/12348 460.0 2.492 2.492 2.492 0.000 0.000 -0.000 3/12348 470.0 2.443 2.443 2.443 0.000 0.000 -0.000 3/12348 480.0 2.397 2.397 2.397 0.000 0.000 -0.000 3/12348 490.0 2.352 2.352 2.352 0.000 0.000 -0.000 3/12348 500.0 2.308 2.308 2.308 0.000 0.000 -0.000 3/12348 510.0 2.267 2.267 2.267 0.000 0.000 -0.000 3/12348 520.0 2.226 2.226 2.226 0.000 0.000 -0.000 3/12348 530.0 2.188 2.188 2.188 0.000 0.000 -0.000 3/12348 540.0 2.150 2.150 2.150 0.000 0.000 -0.000 3/12348 550.0 2.114 2.114 2.114 0.000 0.000 -0.000 3/12348 560.0 2.079 2.079 2.079 0.000 0.000 -0.000 3/12348 570.0 2.045 2.045 2.045 0.000 0.000 -0.000 3/12348 580.0 2.012 2.012 2.012 0.000 0.000 -0.000 3/12348 590.0 1.981 1.981 1.981 0.000 0.000 -0.000 3/12348 600.0 1.950 1.950 1.950 0.000 0.000 -0.000 3/12348 610.0 1.920 1.920 1.920 0.000 0.000 -0.000 3/12348 620.0 1.891 1.891 1.891 0.000 0.000 -0.000 3/12348 630.0 1.863 1.863 1.863 0.000 0.000 -0.000 3/12348 640.0 1.836 1.836 1.836 0.000 0.000 -0.000 3/12348 650.0 1.810 1.810 1.810 0.000 0.000 -0.000 3/12348 660.0 1.784 1.784 1.784 0.000 0.000 -0.000 3/12348 670.0 1.759 1.759 1.759 0.000 0.000 -0.000 3/12348 680.0 1.735 1.735 1.735 0.000 0.000 -0.000 3/12348 690.0 1.711 1.711 1.711 0.000 0.000 -0.000 3/12348 700.0 1.689 1.689 1.689 0.000 0.000 -0.000 3/12348 710.0 1.666 1.666 1.666 0.000 0.000 -0.000 3/12348 720.0 1.645 1.645 1.645 0.000 0.000 -0.000 3/12348 730.0 1.623 1.623 1.623 0.000 0.000 -0.000 3/12348 740.0 1.603 1.603 1.603 0.000 0.000 -0.000 3/12348 750.0 1.583 1.583 1.583 0.000 0.000 -0.000 3/12348 760.0 1.563 1.563 1.563 0.000 0.000 -0.000 3/12348 770.0 1.544 1.544 1.544 0.000 0.000 -0.000 3/12348 780.0 1.525 1.525 1.525 0.000 0.000 -0.000 3/12348 790.0 1.507 1.507 1.507 0.000 0.000 -0.000 3/12348 800.0 1.489 1.489 1.489 0.000 0.000 -0.000 3/12348 810.0 1.472 1.472 1.472 0.000 0.000 -0.000 3/12348 820.0 1.455 1.455 1.455 0.000 0.000 -0.000 3/12348 830.0 1.438 1.438 1.438 0.000 0.000 -0.000 3/12348 840.0 1.422 1.422 1.422 0.000 0.000 -0.000 3/12348 850.0 1.406 1.406 1.406 0.000 0.000 -0.000 3/12348 860.0 1.391 1.391 1.391 0.000 0.000 -0.000 3/12348 870.0 1.376 1.376 1.376 0.000 0.000 -0.000 3/12348 880.0 1.361 1.361 1.361 0.000 0.000 -0.000 3/12348 890.0 1.346 1.346 1.346 0.000 0.000 -0.000 3/12348 900.0 1.332 1.332 1.332 0.000 0.000 -0.000 3/12348 910.0 1.318 1.318 1.318 0.000 0.000 -0.000 3/12348 920.0 1.305 1.305 1.305 0.000 0.000 -0.000 3/12348 930.0 1.291 1.291 1.291 0.000 0.000 -0.000 3/12348 940.0 1.278 1.278 1.278 0.000 0.000 -0.000 3/12348 950.0 1.265 1.265 1.265 0.000 0.000 -0.000 3/12348 960.0 1.253 1.253 1.253 0.000 0.000 -0.000 3/12348 970.0 1.241 1.241 1.241 0.000 0.000 -0.000 3/12348 980.0 1.229 1.229 1.229 0.000 0.000 -0.000 3/12348 990.0 1.217 1.217 1.217 0.000 0.000 -0.000 3/12348 1000.0 1.205 1.205 1.205 0.000 0.000 -0.000 3/12348Thermal conductivity related properties were written into "kappa-m777.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 19:12:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|