# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/4c91764d-200e-408d-8f7e-75f248239ef1/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 Li2Te / Fm-3m (225) / materials id 2530](https://mdr.nims.go.jp/datasets/732dc6d0-f1ff-4763-82fe-b73be69e5d75) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 19:10:49]-------------------------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: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)Number of symmetry operations in supercell: 1536------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.221657544999999 3.221657544999999 b 3.221657544999999 0.000000000000000 3.221657544999999 c 3.221657544999999 3.221657544999999 0.000000000000000Atomic positions (fractional): *1 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 2 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 *3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.443315089999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.443315089999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.443315089999999Atomic positions (fractional): *1 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 1 2 Li 0.25000000000000 0.75000000000000 0.75000000000000 6.941 > 2 3 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 1 4 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 > 2 5 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 1 6 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 2 7 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 1 8 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 2 *9 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 3 10 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 3 11 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 3 12 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 3-------------------------------- super cell --------------------------------Lattice vectors: a 12.886630179999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.886630179999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.886630179999997Atomic positions (fractional): *1 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 1 2 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 1 3 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 1 4 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 1 5 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 1 6 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 1 7 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 1 8 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 1 9 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 2 10 Li 0.62500000000000 0.37500000000000 0.37500000000000 6.941 > 2 11 Li 0.12500000000000 0.87500000000000 0.37500000000000 6.941 > 2 12 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 2 13 Li 0.12500000000000 0.37500000000000 0.87500000000000 6.941 > 2 14 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 2 15 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 2 16 Li 0.62500000000000 0.87500000000000 0.87500000000000 6.941 > 2 17 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 1 18 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 1 19 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 1 20 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 1 21 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 1 22 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 1 23 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 1 24 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 1 25 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 2 26 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 > 2 27 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 > 2 28 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 2 29 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 > 2 30 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 2 31 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 2 32 Li 0.62500000000000 0.62500000000000 0.62500000000000 6.941 > 2 33 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 1 34 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 1 35 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 1 36 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 1 37 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 1 38 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 1 39 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 1 40 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 1 41 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 2 42 Li 0.87500000000000 0.37500000000000 0.12500000000000 6.941 > 2 43 Li 0.37500000000000 0.87500000000000 0.12500000000000 6.941 > 2 44 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 2 45 Li 0.37500000000000 0.37500000000000 0.62500000000000 6.941 > 2 46 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 2 47 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 2 48 Li 0.87500000000000 0.87500000000000 0.62500000000000 6.941 > 2 49 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 1 50 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 1 51 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 1 52 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 1 53 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 1 54 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 1 55 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 1 56 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 1 57 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 2 58 Li 0.87500000000000 0.12500000000000 0.37500000000000 6.941 > 2 59 Li 0.37500000000000 0.62500000000000 0.37500000000000 6.941 > 2 60 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 2 61 Li 0.37500000000000 0.12500000000000 0.87500000000000 6.941 > 2 62 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 2 63 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 2 64 Li 0.87500000000000 0.62500000000000 0.87500000000000 6.941 > 2 *65 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 3 66 Te 0.50000000000000 0.00000000000000 0.00000000000000 127.600 > 3 67 Te 0.00000000000000 0.50000000000000 0.00000000000000 127.600 > 3 68 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 3 69 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 3 70 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 3 71 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 3 72 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 3 73 Te 0.00000000000000 0.25000000000000 0.25000000000000 127.600 > 3 74 Te 0.50000000000000 0.25000000000000 0.25000000000000 127.600 > 3 75 Te 0.00000000000000 0.75000000000000 0.25000000000000 127.600 > 3 76 Te 0.50000000000000 0.75000000000000 0.25000000000000 127.600 > 3 77 Te 0.00000000000000 0.25000000000000 0.75000000000000 127.600 > 3 78 Te 0.50000000000000 0.25000000000000 0.75000000000000 127.600 > 3 79 Te 0.00000000000000 0.75000000000000 0.75000000000000 127.600 > 3 80 Te 0.50000000000000 0.75000000000000 0.75000000000000 127.600 > 3 81 Te 0.25000000000000 0.00000000000000 0.25000000000000 127.600 > 3 82 Te 0.75000000000000 0.00000000000000 0.25000000000000 127.600 > 3 83 Te 0.25000000000000 0.50000000000000 0.25000000000000 127.600 > 3 84 Te 0.75000000000000 0.50000000000000 0.25000000000000 127.600 > 3 85 Te 0.25000000000000 0.00000000000000 0.75000000000000 127.600 > 3 86 Te 0.75000000000000 0.00000000000000 0.75000000000000 127.600 > 3 87 Te 0.25000000000000 0.50000000000000 0.75000000000000 127.600 > 3 88 Te 0.75000000000000 0.50000000000000 0.75000000000000 127.600 > 3 89 Te 0.25000000000000 0.25000000000000 0.00000000000000 127.600 > 3 90 Te 0.75000000000000 0.25000000000000 0.00000000000000 127.600 > 3 91 Te 0.25000000000000 0.75000000000000 0.00000000000000 127.600 > 3 92 Te 0.75000000000000 0.75000000000000 0.00000000000000 127.600 > 3 93 Te 0.25000000000000 0.25000000000000 0.50000000000000 127.600 > 3 94 Te 0.75000000000000 0.25000000000000 0.50000000000000 127.600 > 3 95 Te 0.25000000000000 0.75000000000000 0.50000000000000 127.600 > 3 96 Te 0.75000000000000 0.75000000000000 0.50000000000000 127.600 > 3----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 5.0802467 0.0000000 0.0000000 0.0000000 5.0802467 0.0000000 0.0000000 0.0000000 5.0802467-------------------------- Born effective charges -------------------------- 1 Li 0.9609509 0.0000000 0.0000000 0.0000000 0.9609509 0.0000000 0.0000000 0.0000000 0.9609509 2 Li 0.9609509 0.0000000 0.0000000 0.0000000 0.9609509 0.0000000 0.0000000 0.0000000 0.9609509 3 Te -1.9219017 0.0000000 0.0000000 0.0000000 -1.9219017 0.0000000 0.0000000 0.0000000 -1.9219017----------------------------------------------------------------------------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: 1926/1926Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 54Number of blocks in projector: 56Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 35Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 19Use standard eigh solver.Tree of FC basis block matrices:- (54, 52), data: False|-- (19, 19), data: True|-- (35, 33), data: True-----Solver_atoms: 1 -- 96 / 96Time (Solver_compr_matrix_reshape): 0.003Solver_block: 80 / 80 - Time: 0.019Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.022--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 288/288Permutation basis: 1926/1926Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 54Number of blocks in projector: 56Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 35Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 19Use standard eigh solver.Tree of FC basis block matrices:- (54, 52), data: False|-- (19, 19), data: True|-- (35, 33), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) 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 19:10:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 19:10:53]-------------------------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: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.221657544999999 3.221657544999999 b 3.221657544999999 0.000000000000000 3.221657544999999 c 3.221657544999999 3.221657544999999 0.000000000000000Atomic positions (fractional): 1 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 2 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600-------------------------------- supercell ---------------------------------Lattice vectors: a 12.886630179999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.886630179999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.886630179999997Atomic positions (fractional): 1 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 1 2 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 1 3 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 1 4 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 1 5 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 1 6 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 1 7 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 1 8 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 1 9 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 9 10 Li 0.62500000000000 0.37500000000000 0.37500000000000 6.941 > 9 11 Li 0.12500000000000 0.87500000000000 0.37500000000000 6.941 > 9 12 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 9 13 Li 0.12500000000000 0.37500000000000 0.87500000000000 6.941 > 9 14 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 9 15 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 9 16 Li 0.62500000000000 0.87500000000000 0.87500000000000 6.941 > 9 17 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 1 18 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 1 19 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 1 20 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 1 21 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 1 22 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 1 23 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 1 24 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 1 25 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 9 26 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 > 9 27 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 > 9 28 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 9 29 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 > 9 30 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 9 31 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 9 32 Li 0.62500000000000 0.62500000000000 0.62500000000000 6.941 > 9 33 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 1 34 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 1 35 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 1 36 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 1 37 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 1 38 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 1 39 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 1 40 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 1 41 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 9 42 Li 0.87500000000000 0.37500000000000 0.12500000000000 6.941 > 9 43 Li 0.37500000000000 0.87500000000000 0.12500000000000 6.941 > 9 44 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 9 45 Li 0.37500000000000 0.37500000000000 0.62500000000000 6.941 > 9 46 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 9 47 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 9 48 Li 0.87500000000000 0.87500000000000 0.62500000000000 6.941 > 9 49 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 1 50 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 1 51 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 1 52 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 1 53 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 1 54 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 1 55 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 1 56 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 1 57 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 9 58 Li 0.87500000000000 0.12500000000000 0.37500000000000 6.941 > 9 59 Li 0.37500000000000 0.62500000000000 0.37500000000000 6.941 > 9 60 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 9 61 Li 0.37500000000000 0.12500000000000 0.87500000000000 6.941 > 9 62 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 9 63 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 9 64 Li 0.87500000000000 0.62500000000000 0.87500000000000 6.941 > 9 65 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 65 66 Te 0.50000000000000 0.00000000000000 0.00000000000000 127.600 > 65 67 Te 0.00000000000000 0.50000000000000 0.00000000000000 127.600 > 65 68 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 65 69 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 65 70 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 65 71 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 65 72 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 65 73 Te 0.00000000000000 0.25000000000000 0.25000000000000 127.600 > 65 74 Te 0.50000000000000 0.25000000000000 0.25000000000000 127.600 > 65 75 Te 0.00000000000000 0.75000000000000 0.25000000000000 127.600 > 65 76 Te 0.50000000000000 0.75000000000000 0.25000000000000 127.600 > 65 77 Te 0.00000000000000 0.25000000000000 0.75000000000000 127.600 > 65 78 Te 0.50000000000000 0.25000000000000 0.75000000000000 127.600 > 65 79 Te 0.00000000000000 0.75000000000000 0.75000000000000 127.600 > 65 80 Te 0.50000000000000 0.75000000000000 0.75000000000000 127.600 > 65 81 Te 0.25000000000000 0.00000000000000 0.25000000000000 127.600 > 65 82 Te 0.75000000000000 0.00000000000000 0.25000000000000 127.600 > 65 83 Te 0.25000000000000 0.50000000000000 0.25000000000000 127.600 > 65 84 Te 0.75000000000000 0.50000000000000 0.25000000000000 127.600 > 65 85 Te 0.25000000000000 0.00000000000000 0.75000000000000 127.600 > 65 86 Te 0.75000000000000 0.00000000000000 0.75000000000000 127.600 > 65 87 Te 0.25000000000000 0.50000000000000 0.75000000000000 127.600 > 65 88 Te 0.75000000000000 0.50000000000000 0.75000000000000 127.600 > 65 89 Te 0.25000000000000 0.25000000000000 0.00000000000000 127.600 > 65 90 Te 0.75000000000000 0.25000000000000 0.00000000000000 127.600 > 65 91 Te 0.25000000000000 0.75000000000000 0.00000000000000 127.600 > 65 92 Te 0.75000000000000 0.75000000000000 0.00000000000000 127.600 > 65 93 Te 0.25000000000000 0.25000000000000 0.50000000000000 127.600 > 65 94 Te 0.75000000000000 0.25000000000000 0.50000000000000 127.600 > 65 95 Te 0.25000000000000 0.75000000000000 0.50000000000000 127.600 > 65 96 Te 0.75000000000000 0.75000000000000 0.50000000000000 127.600 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 5.0802467 0.0000000 0.0000000 0.0000000 5.0802467 0.0000000 0.0000000 0.0000000 5.0802467-------------------------- Born effective charges -------------------------- 1 Li 0.9609509 0.0000000 0.0000000 0.0000000 0.9609509 0.0000000 0.0000000 0.0000000 0.9609509 2 Li 0.9609509 0.0000000 0.0000000 0.0000000 0.9609509 0.0000000 0.0000000 0.0000000 0.9609509 3 Te -1.9219017 0.0000000 0.0000000 0.0000000 -1.9219017 0.0000000 0.0000000 0.0000000 -1.9219017----------------------------------------------------------------------------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: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 19:10:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 19:10:56]-------------------------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: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.221657544999999 3.221657544999999 b 3.221657544999999 0.000000000000000 3.221657544999999 c 3.221657544999999 3.221657544999999 0.000000000000000Atomic positions (fractional): 1 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 2 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600-------------------------------- supercell ---------------------------------Lattice vectors: a 12.886630179999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.886630179999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.886630179999997Atomic positions (fractional): 1 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 1 2 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 1 3 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 1 4 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 1 5 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 1 6 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 1 7 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 1 8 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 1 9 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 9 10 Li 0.62500000000000 0.37500000000000 0.37500000000000 6.941 > 9 11 Li 0.12500000000000 0.87500000000000 0.37500000000000 6.941 > 9 12 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 9 13 Li 0.12500000000000 0.37500000000000 0.87500000000000 6.941 > 9 14 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 9 15 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 9 16 Li 0.62500000000000 0.87500000000000 0.87500000000000 6.941 > 9 17 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 1 18 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 1 19 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 1 20 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 1 21 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 1 22 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 1 23 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 1 24 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 1 25 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 9 26 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 > 9 27 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 > 9 28 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 9 29 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 > 9 30 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 9 31 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 9 32 Li 0.62500000000000 0.62500000000000 0.62500000000000 6.941 > 9 33 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 1 34 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 1 35 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 1 36 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 1 37 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 1 38 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 1 39 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 1 40 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 1 41 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 9 42 Li 0.87500000000000 0.37500000000000 0.12500000000000 6.941 > 9 43 Li 0.37500000000000 0.87500000000000 0.12500000000000 6.941 > 9 44 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 9 45 Li 0.37500000000000 0.37500000000000 0.62500000000000 6.941 > 9 46 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 9 47 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 9 48 Li 0.87500000000000 0.87500000000000 0.62500000000000 6.941 > 9 49 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 1 50 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 1 51 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 1 52 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 1 53 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 1 54 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 1 55 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 1 56 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 1 57 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 9 58 Li 0.87500000000000 0.12500000000000 0.37500000000000 6.941 > 9 59 Li 0.37500000000000 0.62500000000000 0.37500000000000 6.941 > 9 60 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 9 61 Li 0.37500000000000 0.12500000000000 0.87500000000000 6.941 > 9 62 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 9 63 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 9 64 Li 0.87500000000000 0.62500000000000 0.87500000000000 6.941 > 9 65 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 65 66 Te 0.50000000000000 0.00000000000000 0.00000000000000 127.600 > 65 67 Te 0.00000000000000 0.50000000000000 0.00000000000000 127.600 > 65 68 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 65 69 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 65 70 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 65 71 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 65 72 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 65 73 Te 0.00000000000000 0.25000000000000 0.25000000000000 127.600 > 65 74 Te 0.50000000000000 0.25000000000000 0.25000000000000 127.600 > 65 75 Te 0.00000000000000 0.75000000000000 0.25000000000000 127.600 > 65 76 Te 0.50000000000000 0.75000000000000 0.25000000000000 127.600 > 65 77 Te 0.00000000000000 0.25000000000000 0.75000000000000 127.600 > 65 78 Te 0.50000000000000 0.25000000000000 0.75000000000000 127.600 > 65 79 Te 0.00000000000000 0.75000000000000 0.75000000000000 127.600 > 65 80 Te 0.50000000000000 0.75000000000000 0.75000000000000 127.600 > 65 81 Te 0.25000000000000 0.00000000000000 0.25000000000000 127.600 > 65 82 Te 0.75000000000000 0.00000000000000 0.25000000000000 127.600 > 65 83 Te 0.25000000000000 0.50000000000000 0.25000000000000 127.600 > 65 84 Te 0.75000000000000 0.50000000000000 0.25000000000000 127.600 > 65 85 Te 0.25000000000000 0.00000000000000 0.75000000000000 127.600 > 65 86 Te 0.75000000000000 0.00000000000000 0.75000000000000 127.600 > 65 87 Te 0.25000000000000 0.50000000000000 0.75000000000000 127.600 > 65 88 Te 0.75000000000000 0.50000000000000 0.75000000000000 127.600 > 65 89 Te 0.25000000000000 0.25000000000000 0.00000000000000 127.600 > 65 90 Te 0.75000000000000 0.25000000000000 0.00000000000000 127.600 > 65 91 Te 0.25000000000000 0.75000000000000 0.00000000000000 127.600 > 65 92 Te 0.75000000000000 0.75000000000000 0.00000000000000 127.600 > 65 93 Te 0.25000000000000 0.25000000000000 0.50000000000000 127.600 > 65 94 Te 0.75000000000000 0.25000000000000 0.50000000000000 127.600 > 65 95 Te 0.25000000000000 0.75000000000000 0.50000000000000 127.600 > 65 96 Te 0.75000000000000 0.75000000000000 0.50000000000000 127.600 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 5.0802467 0.0000000 0.0000000 0.0000000 5.0802467 0.0000000 0.0000000 0.0000000 5.0802467-------------------------- Born effective charges -------------------------- 1 Li 0.9609509 0.0000000 0.0000000 0.0000000 0.9609509 0.0000000 0.0000000 0.0000000 0.9609509 2 Li 0.9609509 0.0000000 0.0000000 0.0000000 0.9609509 0.0000000 0.0000000 0.0000000 0.9609509 3 Te -1.9219017 0.0000000 0.0000000 0.0000000 -1.9219017 0.0000000 0.0000000 0.0000000 -1.9219017----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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 ... [ 13 13 13 ]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: 1.02, Number of G-points: 307, Lambda: 0.24Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/84) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 7.852 ( 0.000 0.000 0.000) 0.000 7.852 ( 0.000 0.000 0.000) 0.000 7.852 ( 0.000 0.000 0.000) 0.000 9.217 ( 0.000 0.000 0.000) 0.000 9.217 ( 0.000 0.000 0.000) 0.000 9.217 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/84) =======================q-point: ( 0.08 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.459 ( -12.263 12.263 12.263) 21.241 0.459 ( -12.263 12.263 12.263) 21.241 0.796 ( -21.800 21.800 21.800) 37.759 7.892 ( -2.061 2.061 2.061) 3.569 7.892 ( -2.061 2.061 2.061) 3.569 9.180 ( 1.972 -1.972 -1.972) 3.415 9.180 ( 1.972 -1.972 -1.972) 3.415 9.186 ( 1.710 -1.710 -1.710) 2.961 9.985 ( 0.908 -0.908 -0.908) 1.572======================= Grid point 2 (3/84) =======================q-point: ( 0.15 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.863 ( -10.113 10.113 10.113) 17.516 0.863 ( -10.113 10.113 10.113) 17.516 1.546 ( -19.835 19.835 19.835) 34.355 7.984 ( -2.853 2.853 2.853) 4.942 7.984 ( -2.853 2.853 2.853) 4.942 9.086 ( 3.098 -3.098 -3.098) 5.366 9.086 ( 3.098 -3.098 -3.098) 5.366 9.092 ( 3.694 -3.694 -3.694) 6.399 9.958 ( 0.149 -0.149 -0.149) 0.259======================= Grid point 3 (4/84) =======================q-point: ( 0.23 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.177 ( -7.412 7.412 7.412) 12.838 1.177 ( -7.412 7.412 7.412) 12.838 2.200 ( -16.419 16.419 16.419) 28.438 8.083 ( -2.596 2.596 2.596) 4.496 8.083 ( -2.596 2.596 2.596) 4.496 8.912 ( 6.312 -6.312 -6.312) 10.933 8.969 ( 3.376 -3.376 -3.376) 5.847 8.969 ( 3.376 -3.376 -3.376) 5.847 10.006 ( -3.070 3.070 3.070) 5.317======================= Grid point 4 (5/84) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.395 ( -4.846 4.846 4.846) 8.393 1.395 ( -4.846 4.846 4.846) 8.393 2.703 ( -11.445 11.445 11.445) 19.823 8.172 ( -2.460 2.460 2.460) 4.260 8.172 ( -2.460 2.460 2.460) 4.260 8.664 ( 6.974 -6.974 -6.974) 12.079 8.846 ( 3.469 -3.469 -3.469) 6.008 8.846 ( 3.469 -3.469 -3.469) 6.008 10.169 ( -5.575 5.575 5.575) 9.655======================= Grid point 5 (6/84) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.529 ( -2.699 2.699 2.699) 4.675 1.529 ( -2.699 2.699 2.699) 4.675 3.012 ( -5.877 5.877 5.877) 10.180 8.268 ( -2.994 2.994 2.994) 5.186 8.268 ( -2.994 2.994 2.994) 5.186 8.448 ( 4.730 -4.730 -4.730) 8.193 8.717 ( 3.762 -3.762 -3.762) 6.516 8.717 ( 3.762 -3.762 -3.762) 6.516 10.368 ( -5.056 5.056 5.056) 8.757======================= Grid point 6 (7/84) =======================q-point: ( 0.46 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.592 ( -0.867 0.867 0.867) 1.502 1.592 ( -0.867 0.867 0.867) 1.502 3.140 ( -1.590 1.590 1.590) 2.753 8.336 ( 1.525 -1.525 -1.525) 2.641 8.382 ( -2.977 2.977 2.977) 5.157 8.382 ( -2.977 2.977 2.977) 5.157 8.584 ( 3.248 -3.248 -3.248) 5.626 8.584 ( 3.248 -3.248 -3.248) 5.626 10.500 ( -1.993 1.993 1.993) 3.452======================= Grid point 14 (8/84) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.571 ( 0.000 0.000 23.310) 23.310 0.571 ( 0.000 0.000 23.310) 23.310 0.868 ( 0.000 0.000 35.106) 35.106 7.820 ( -0.000 -0.000 -2.710) 2.710 7.820 ( -0.000 -0.000 -2.710) 2.710 9.115 ( -0.000 -0.000 -8.413) 8.413 9.203 ( -0.000 -0.000 -1.127) 1.127 9.203 ( -0.000 -0.000 -1.127) 1.127 10.105 ( 0.000 0.000 8.444) 8.444======================= Grid point 15 (9/84) =======================q-point: ( 0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.883 ( -3.373 3.373 20.753) 21.294 0.895 ( -4.066 4.066 19.734) 20.554 1.433 ( -12.191 12.191 28.064) 32.936 7.819 ( -3.190 3.190 -4.397) 6.300 7.900 ( -8.012 8.012 -3.949) 11.999 8.984 ( 0.584 -0.584 -12.139) 12.167 9.161 ( 2.333 -2.333 -0.826) 3.401 9.163 ( 2.006 -2.006 -0.930) 2.985 10.129 ( 6.724 -6.724 11.973) 15.290======================= Grid point 16 (10/84) =======================q-point: ( 0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.193 ( -3.080 3.080 17.360) 17.898 1.201 ( -3.669 3.669 15.445) 16.294 2.045 ( -14.053 14.053 20.462) 28.525 7.854 ( -5.059 5.059 -6.655) 9.771 8.048 ( -7.913 7.913 -4.399) 12.024 8.808 ( 0.248 -0.248 -15.176) 15.180 9.069 ( 5.660 -5.660 1.085) 8.078 9.096 ( 3.220 -3.220 0.418) 4.573 10.125 ( 5.455 -5.455 13.428) 15.487======================= Grid point 17 (11/84) =======================q-point: ( 0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.432 ( -1.969 1.969 11.938) 12.259 1.434 ( -1.106 1.106 14.542) 14.626 2.564 ( -12.044 12.044 13.275) 21.595 7.899 ( -6.369 6.369 -8.345) 12.278 8.157 ( -6.291 6.291 -5.904) 10.678 8.617 ( -0.554 0.554 -17.187) 17.205 8.924 ( 9.083 -9.083 5.204) 13.860 9.022 ( 4.263 -4.263 2.044) 6.366 10.209 ( 0.857 -0.857 12.951) 13.008======================= Grid point 18 (12/84) =======================q-point: ( 0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.582 ( -0.052 0.052 9.206) 9.206 1.595 ( 0.973 -0.973 12.393) 12.469 2.920 ( -7.792 7.792 6.481) 12.783 7.967 ( -7.910 7.910 -8.582) 14.100 8.209 ( -5.047 5.047 -7.805) 10.576 8.430 ( -1.413 1.413 -17.798) 17.910 8.793 ( 9.015 -9.015 10.203) 16.329 8.936 ( 5.600 -5.600 3.072) 8.495 10.368 ( -1.816 1.816 10.256) 10.573======================= Grid point 19 (13/84) =======================q-point: ( 0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.657 ( 1.733 -1.733 6.834) 7.261 1.688 ( 2.819 -2.819 10.858) 11.567 3.097 ( -3.471 3.471 1.296) 5.076 8.077 ( -9.468 9.468 -7.676) 15.435 8.201 ( -2.949 2.949 -12.264) 12.954 8.288 ( -3.821 3.821 -12.924) 14.009 8.749 ( 6.196 -6.196 12.706) 15.434 8.825 ( 6.950 -6.950 3.527) 10.443 10.507 ( -1.061 1.061 6.114) 6.296======================= Grid point 20 (14/84) =======================q-point: (-0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.664 ( 3.300 -3.300 4.494) 6.479 1.721 ( 4.665 -4.665 9.695) 11.726 3.134 ( -0.264 0.264 -2.061) 2.094 8.074 ( -3.400 3.400 -18.409) 19.027 8.230 ( -10.185 10.185 -6.507) 15.806 8.303 ( -4.107 4.107 -2.948) 6.513 8.695 ( 7.551 -7.551 4.015) 11.409 8.788 ( 2.868 -2.868 11.279) 11.986 10.546 ( 1.963 -1.963 2.027) 3.437======================= Grid point 21 (15/84) =======================q-point: (-0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.607 ( 4.734 -4.734 2.108) 7.019 1.695 ( 6.732 -6.732 8.572) 12.811 3.055 ( 3.423 -3.423 -5.563) 7.375 7.950 ( -4.505 4.505 -17.927) 19.025 8.397 ( -8.983 8.983 -4.593) 13.509 8.407 ( -5.039 5.039 2.244) 7.471 8.571 ( 6.391 -6.391 3.940) 9.860 8.866 ( 0.603 -0.603 8.236) 8.280 10.463 ( 5.451 -5.451 -0.590) 7.731======================= Grid point 22 (16/84) =======================q-point: (-0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.487 ( 6.332 -6.332 -0.311) 8.961 1.601 ( 9.106 -9.106 7.173) 14.740 2.820 ( 8.801 -8.801 -9.810) 15.848 7.864 ( -5.236 5.236 -16.035) 17.662 8.440 ( 6.683 -6.683 5.989) 11.188 8.590 ( -8.883 8.883 -4.923) 13.493 8.595 ( -6.735 6.735 5.117) 10.812 8.951 ( -0.612 0.612 6.120) 6.181 10.293 ( 7.419 -7.419 -0.932) 10.533======================= Grid point 23 (17/84) =======================q-point: (-0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.294 ( 8.420 -8.420 -2.496) 12.167 1.427 ( 11.799 -11.799 5.242) 17.491 2.404 ( 14.644 -14.644 -12.449) 24.164 7.811 ( -4.992 4.992 -13.599) 15.322 8.334 ( 7.535 -7.535 4.999) 11.770 8.756 ( -8.731 8.731 -3.008) 12.709 8.821 ( -6.978 6.978 3.771) 10.565 9.045 ( -1.235 1.235 5.895) 6.148 10.121 ( 6.318 -6.318 0.912) 8.982======================= Grid point 24 (18/84) =======================q-point: (-0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.026 ( 11.017 -11.017 -3.364) 15.939 1.160 ( 14.503 -14.503 2.678) 20.684 1.847 ( 19.810 -19.810 -10.562) 29.941 7.777 ( -3.822 3.822 -9.387) 10.832 8.196 ( 7.760 -7.760 2.528) 11.262 8.929 ( -7.520 7.520 -0.951) 10.677 8.999 ( -5.607 5.607 1.115) 8.008 9.138 ( -1.052 1.052 4.168) 4.425 10.033 ( 2.940 -2.940 2.809) 5.017======================= Grid point 25 (19/84) =======================q-point: (-0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.705 ( 13.471 -13.471 -0.000) 19.051 0.804 ( 16.262 -16.262 -0.000) 22.998 1.246 ( 24.013 -24.013 -0.000) 33.960 7.789 ( -2.529 2.529 0.000) 3.576 8.033 ( 6.783 -6.783 -0.000) 9.593 9.082 ( -5.508 5.508 0.000) 7.789 9.121 ( -3.961 3.961 0.000) 5.601 9.185 ( -0.886 0.886 0.000) 1.253 10.017 ( 0.778 -0.778 -0.000) 1.100======================= Grid point 28 (20/84) =======================q-point: ( 0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.099 ( 0.000 0.000 20.665) 20.665 1.099 ( 0.000 0.000 20.665) 20.665 1.650 ( 0.000 0.000 29.995) 29.995 7.727 ( -0.000 -0.000 -4.908) 4.908 7.727 ( -0.000 -0.000 -4.908) 4.908 8.826 ( -0.000 -0.000 -15.469) 15.469 9.169 ( -0.000 -0.000 -1.496) 1.496 9.169 ( -0.000 -0.000 -1.496) 1.496 10.397 ( 0.000 0.000 15.619) 15.619======================= Grid point 29 (21/84) =======================q-point: ( 0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.350 ( -1.141 1.141 17.906) 17.979 1.365 ( -1.982 1.982 18.979) 19.185 2.063 ( -6.256 6.256 23.999) 25.578 7.691 ( -2.235 2.235 -6.120) 6.888 7.760 ( -7.391 7.391 -7.058) 12.613 8.619 ( 0.461 -0.461 -17.978) 17.990 9.140 ( 1.025 -1.025 -0.876) 1.694 9.145 ( 0.850 -0.850 -0.512) 1.307 10.504 ( 7.297 -7.297 18.559) 21.236======================= Grid point 30 (22/84) =======================q-point: ( 0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.566 ( -0.561 0.561 14.689) 14.711 1.623 ( -0.846 0.846 17.713) 17.753 2.482 ( -8.382 8.382 15.709) 19.680 7.683 ( -3.844 3.844 -7.321) 9.118 7.861 ( -8.712 8.712 -9.454) 15.530 8.386 ( 0.020 -0.020 -19.527) 19.527 9.104 ( 1.731 -1.731 0.234) 2.460 9.116 ( 2.516 -2.516 2.064) 4.114 10.531 ( 8.621 -8.621 19.269) 22.802======================= Grid point 31 (23/84) =======================q-point: ( 0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.723 ( 0.800 -0.800 11.973) 12.026 1.818 ( 1.709 -1.709 16.761) 16.935 2.815 ( -7.435 7.435 7.637) 12.996 7.705 ( -5.672 5.672 -7.523) 10.996 7.942 ( -7.814 7.814 -9.755) 14.740 8.160 ( -1.033 1.033 -20.159) 20.211 9.058 ( 2.827 -2.827 0.916) 4.102 9.070 ( 4.832 -4.832 4.989) 8.461 10.570 ( 5.868 -5.868 16.355) 18.340======================= Grid point 32 (24/84) =======================q-point: ( 0.46 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.813 ( 2.517 -2.517 9.608) 10.246 1.944 ( 4.066 -4.066 15.933) 16.938 3.012 ( -4.669 4.669 1.334) 6.737 7.781 ( -7.800 7.800 -6.711) 12.912 7.955 ( -1.731 1.731 -18.730) 18.889 8.017 ( -7.462 7.462 -8.587) 13.605 8.986 ( 4.279 -4.279 1.077) 6.146 9.011 ( 5.387 -5.387 5.925) 9.651 10.629 ( 3.431 -3.431 11.281) 12.280======================= Grid point 33 (25/84) =======================q-point: ( 0.54 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.832 ( 4.290 -4.290 7.277) 9.474 2.008 ( 6.028 -6.028 15.047) 17.294 3.080 ( -1.897 1.897 -2.644) 3.766 7.785 ( -2.581 2.581 -17.769) 18.140 7.915 ( -9.505 9.505 -5.713) 14.605 8.115 ( -7.240 7.240 -4.562) 11.209 8.883 ( 5.411 -5.411 1.387) 7.777 8.962 ( 3.664 -3.664 4.263) 6.710 10.656 ( 3.483 -3.483 6.440) 8.108======================= Grid point 34 (26/84) =======================q-point: (-0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.783 ( 5.887 -5.887 4.867) 9.643 2.014 ( 7.938 -7.938 13.745) 17.747 3.042 ( 1.056 -1.056 -5.617) 5.812 7.660 ( -3.327 3.327 -14.921) 15.645 8.090 ( -10.298 10.298 -4.911) 15.369 8.257 ( -7.552 7.552 -1.047) 10.732 8.769 ( 5.797 -5.797 2.198) 8.488 8.942 ( 0.970 -0.970 1.785) 2.251 10.608 ( 5.395 -5.395 3.119) 8.243======================= Grid point 35 (27/84) =======================q-point: (-0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.668 ( 7.312 -7.312 2.428) 10.621 1.952 ( 9.997 -9.997 11.406) 18.166 2.884 ( 5.470 -5.470 -8.112) 11.209 7.591 ( -3.947 3.947 -11.134) 12.455 8.285 ( -10.393 10.393 -3.797) 15.181 8.450 ( -8.264 8.264 1.294) 11.759 8.660 ( 5.862 -5.862 2.822) 8.757 8.963 ( -1.556 1.556 0.872) 2.367 10.478 ( 7.502 -7.502 1.400) 10.701======================= Grid point 36 (28/84) =======================q-point: (-0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.493 ( 8.743 -8.743 0.391) 12.370 1.799 ( 12.128 -12.128 6.917) 18.494 2.592 ( 10.928 -10.928 -7.286) 17.086 7.581 ( -4.059 4.059 -6.564) 8.720 8.495 ( -9.832 9.832 -1.761) 14.016 8.547 ( 6.110 -6.110 1.954) 8.859 8.664 ( -8.153 8.153 0.961) 11.570 9.037 ( -3.121 3.121 1.683) 4.724 10.302 ( 7.812 -7.812 0.774) 11.075======================= Grid point 37 (29/84) =======================q-point: (-0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.266 ( 10.190 -10.190 -0.000) 14.411 1.529 ( 13.921 -13.921 -0.000) 19.688 2.217 ( 16.105 -16.105 -0.000) 22.776 7.632 ( -3.768 3.768 0.000) 5.328 8.396 ( 7.420 -7.420 -0.000) 10.494 8.718 ( -9.316 9.316 0.000) 13.174 8.852 ( -7.092 7.092 0.000) 10.029 9.123 ( -2.448 2.448 0.000) 3.462 10.146 ( 5.450 -5.450 -0.000) 7.708======================= Grid point 42 (30/84) =======================q-point: ( 0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.548 ( 0.000 0.000 16.721) 16.721 1.548 ( 0.000 0.000 16.721) 16.721 2.285 ( 0.000 0.000 22.960) 22.960 7.594 ( -0.000 -0.000 -6.070) 6.070 7.594 ( -0.000 -0.000 -6.070) 6.070 8.398 ( -0.000 -0.000 -19.763) 19.763 9.138 ( -0.000 -0.000 -0.975) 0.975 9.138 ( -0.000 -0.000 -0.975) 0.975 10.827 ( 0.000 0.000 19.832) 19.832======================= Grid point 43 (31/84) =======================q-point: ( 0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.735 ( -0.068 0.068 14.188) 14.188 1.772 ( -2.693 2.693 14.927) 15.405 2.560 ( -2.175 2.175 17.514) 17.782 7.538 ( -1.553 1.553 -6.360) 6.728 7.586 ( -5.227 5.227 -7.187) 10.310 8.153 ( 0.297 -0.297 -20.307) 20.311 9.125 ( 0.411 -0.411 -0.379) 0.694 9.137 ( -0.475 0.475 -0.173) 0.693 10.978 ( 7.149 -7.149 20.375) 22.746======================= Grid point 44 (32/84) =======================q-point: ( 0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.884 ( 0.573 -0.573 11.654) 11.682 2.010 ( -2.135 2.135 14.312) 14.627 2.788 ( -2.934 2.934 10.079) 10.899 7.519 ( -3.211 3.211 -6.117) 7.619 7.646 ( -7.185 7.185 -8.155) 13.029 7.911 ( -0.141 0.141 -19.320) 19.321 9.106 ( 1.086 -1.086 -0.029) 1.535 9.148 ( 0.081 -0.081 0.475) 0.489 10.995 ( 10.423 -10.423 18.770) 23.865======================= Grid point 45 (33/84) =======================q-point: ( 0.46 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.982 ( 1.829 -1.829 9.317) 9.669 2.201 ( 0.784 -0.784 14.749) 14.791 2.934 ( -2.860 2.860 2.678) 4.850 7.553 ( -5.351 5.351 -5.074) 9.111 7.681 ( -2.959 2.959 -16.694) 17.211 7.758 ( -5.950 5.950 -7.659) 11.379 9.066 ( 2.290 -2.290 -0.185) 3.243 9.129 ( 1.923 -1.923 0.119) 2.722 10.950 ( 9.801 -9.801 14.669) 20.181======================= Grid point 46 (34/84) =======================q-point: ( 0.54 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.016 ( 3.538 -3.538 6.979) 8.587 2.322 ( 4.087 -4.087 15.200) 16.262 2.992 ( -2.166 2.166 -2.914) 4.228 7.533 ( -2.046 2.046 -14.922) 15.201 7.654 ( -7.461 7.461 -3.873) 11.240 7.875 ( -8.163 8.163 -3.970) 12.207 8.993 ( 3.502 -3.502 -0.268) 4.959 9.060 ( 3.124 -3.124 -1.083) 4.549 10.885 ( 7.762 -7.762 9.469) 14.497======================= Grid point 47 (35/84) =======================q-point: (-0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.978 ( 5.349 -5.349 4.538) 8.821 2.366 ( 7.009 -7.009 14.099) 17.235 2.973 ( -0.866 0.866 -6.150) 6.271 7.435 ( -2.626 2.626 -10.655) 11.284 7.811 ( -8.956 8.956 -2.951) 13.005 8.044 ( -8.669 8.669 -1.540) 12.357 8.899 ( 4.160 -4.160 0.189) 5.886 8.973 ( 2.193 -2.193 -2.025) 3.705 10.799 ( 6.730 -6.730 4.924) 10.716======================= Grid point 48 (36/84) =======================q-point: (-0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.870 ( 6.943 -6.943 2.053) 10.032 2.313 ( 9.382 -9.382 9.221) 16.158 2.888 ( 1.891 -1.891 -5.811) 6.396 7.407 ( -3.154 3.154 -5.606) 7.164 8.007 ( -9.852 9.852 -1.833) 14.052 8.248 ( -9.041 9.041 0.076) 12.787 8.802 ( 4.443 -4.443 0.659) 6.317 8.928 ( -0.422 0.422 -1.371) 1.495 10.674 ( 7.196 -7.196 1.778) 10.330======================= Grid point 49 (37/84) =======================q-point: (-0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.701 ( 8.136 -8.136 -0.000) 11.506 2.125 ( 11.053 -11.053 -0.000) 15.632 2.753 ( 6.291 -6.291 -0.000) 8.897 7.453 ( -3.543 3.543 0.000) 5.011 8.237 ( -10.333 10.333 0.000) 14.613 8.465 ( -8.855 8.855 0.000) 12.523 8.695 ( 5.098 -5.098 -0.000) 7.210 8.964 ( -2.995 2.995 0.000) 4.236 10.500 ( 8.073 -8.073 -0.000) 11.417======================= Grid point 56 (38/84) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.892 ( 0.000 0.000 12.063) 12.063 1.892 ( 0.000 0.000 12.063) 12.063 2.744 ( 0.000 0.000 15.569) 15.569 7.448 ( -0.000 -0.000 -5.840) 5.840 7.448 ( -0.000 -0.000 -5.840) 5.840 7.915 ( -0.000 -0.000 -19.919) 19.919 9.126 ( -0.000 -0.000 -0.105) 0.105 9.126 ( -0.000 -0.000 -0.105) 0.105 11.307 ( 0.000 0.000 19.505) 19.505======================= Grid point 57 (39/84) =======================q-point: ( 0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.021 ( 0.141 -0.141 9.642) 9.644 2.071 ( -3.713 3.713 9.993) 11.289 2.900 ( 0.588 -0.588 11.092) 11.123 7.399 ( -1.403 1.403 -5.133) 5.503 7.429 ( -3.789 3.789 -5.818) 7.909 7.687 ( -0.087 0.087 -17.775) 17.776 9.122 ( 0.384 -0.384 0.112) 0.554 9.136 ( -0.653 0.653 0.011) 0.923 11.438 ( 7.310 -7.310 17.355) 20.201======================= Grid point 58 (40/84) =======================q-point: ( 0.46 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.112 ( 0.734 -0.734 7.307) 7.380 2.290 ( -4.797 4.797 8.917) 11.204 2.974 ( 1.660 -1.660 5.665) 6.132 7.399 ( -3.246 3.246 -3.817) 5.970 7.442 ( -2.786 2.786 -11.193) 11.866 7.545 ( -4.046 4.046 -8.254) 10.043 9.104 ( 1.262 -1.262 -0.162) 1.792 9.141 ( 0.127 -0.127 -0.813) 0.833 11.391 ( 11.604 -11.604 13.628) 21.331======================= Grid point 59 (41/84) =======================q-point: ( 0.54 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.155 ( 1.993 -1.993 4.960) 5.705 2.497 ( -3.100 3.100 9.450) 10.418 2.959 ( 2.213 -2.213 -0.251) 3.139 7.338 ( -1.463 1.463 -10.582) 10.782 7.465 ( -5.330 5.330 -2.347) 7.895 7.643 ( -7.678 7.678 -2.853) 11.226 9.056 ( 2.373 -2.373 -0.476) 3.389 9.100 ( 1.998 -1.998 -1.864) 3.385 11.237 ( 11.919 -11.919 8.729) 18.982======================= Grid point 60 (42/84) =======================q-point: (-0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.131 ( 3.752 -3.752 2.505) 5.867 2.647 ( 1.894 -1.894 11.643) 11.947 2.873 ( 0.625 -0.625 -7.082) 7.137 7.282 ( -2.049 2.049 -5.552) 6.263 7.594 ( -7.151 7.151 -1.203) 10.184 7.818 ( -8.745 8.745 -1.034) 12.411 8.984 ( 3.182 -3.182 -0.303) 4.510 9.012 ( 3.082 -3.082 -1.733) 4.690 11.049 ( 9.788 -9.788 3.763) 14.345======================= Grid point 61 (43/84) =======================q-point: (-0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.034 ( 5.577 -5.577 -0.000) 7.887 2.593 ( 8.606 -8.606 -0.000) 12.171 2.846 ( -1.921 1.921 0.000) 2.717 7.305 ( -2.618 2.618 0.000) 3.702 7.775 ( -8.631 8.631 0.000) 12.206 8.029 ( -9.218 9.218 0.000) 13.036 8.900 ( 3.674 -3.674 -0.000) 5.196 8.936 ( 1.983 -1.983 -0.000) 2.805 10.863 ( 7.776 -7.776 -0.000) 10.998======================= Grid point 70 (44/84) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.122 ( 0.000 0.000 7.207) 7.207 2.122 ( 0.000 0.000 7.207) 7.207 3.034 ( 0.000 0.000 8.816) 8.816 7.326 ( -0.000 -0.000 -4.212) 4.212 7.326 ( -0.000 -0.000 -4.212) 4.212 7.488 ( -0.000 -0.000 -15.042) 15.042 9.130 ( 0.000 0.000 0.400) 0.400 9.130 ( 0.000 0.000 0.400) 0.400 11.719 ( 0.000 0.000 14.232) 14.232======================= Grid point 71 (45/84) =======================q-point: ( 0.46 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.193 ( 0.087 -0.087 4.825) 4.827 2.249 ( -4.321 4.321 4.910) 7.839 3.096 ( 2.015 -2.015 5.364) 6.074 7.292 ( -0.591 0.591 -7.036) 7.086 7.302 ( -1.618 1.618 -2.832) 3.640 7.369 ( -3.121 3.121 -6.702) 8.025 9.127 ( 0.684 -0.684 0.233) 0.994 9.136 ( -0.013 0.013 0.031) 0.036 11.772 ( 7.534 -7.534 9.984) 14.602======================= Grid point 72 (46/84) =======================q-point: ( 0.54 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.229 ( 0.663 -0.663 2.459) 2.631 2.431 ( -6.713 6.713 2.921) 9.932 3.065 ( 4.185 -4.185 1.937) 6.227 7.216 ( -0.609 0.609 -5.377) 5.446 7.339 ( -3.512 3.512 -1.259) 5.124 7.447 ( -6.328 6.328 -1.663) 9.102 9.100 ( 1.643 -1.643 -0.087) 2.325 9.121 ( 1.089 -1.089 -0.566) 1.641 11.618 ( 12.176 -12.176 4.996) 17.929======================= Grid point 73 (47/84) =======================q-point: (-0.38 -0.62 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.214 ( 1.970 -1.970 -0.000) 2.785 2.619 ( -6.890 6.890 0.000) 9.744 2.948 ( 6.161 -6.161 -0.000) 8.713 7.208 ( -1.383 1.383 0.000) 1.957 7.438 ( -5.366 5.366 0.000) 7.588 7.610 ( -7.950 7.950 0.000) 11.242 9.049 ( 2.496 -2.496 -0.000) 3.529 9.073 ( 2.548 -2.548 -0.000) 3.603 11.344 ( 12.546 -12.546 -0.000) 17.743======================= Grid point 85 (48/84) =======================q-point: ( 0.46 0.46 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.237 ( 0.000 0.000 2.390) 2.390 2.237 ( 0.000 0.000 2.390) 2.390 3.171 ( 0.000 0.000 2.832) 2.832 7.234 ( -0.000 -0.000 -5.643) 5.643 7.256 ( -0.000 -0.000 -1.536) 1.536 7.256 ( -0.000 -0.000 -1.536) 1.536 9.139 ( 0.000 0.000 0.241) 0.241 9.139 ( 0.000 0.000 0.241) 0.241 11.957 ( 0.000 0.000 5.206) 5.206======================= Grid point 86 (49/84) =======================q-point: (-0.46 -0.54 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.251 ( 0.051 -0.051 -0.000) 0.071 2.307 ( -4.478 4.478 0.000) 6.333 3.159 ( 2.399 -2.399 -0.000) 3.393 7.183 ( 0.503 -0.503 -0.000) 0.712 7.268 ( -1.768 1.768 0.000) 2.500 7.309 ( -4.271 4.271 0.000) 6.040 9.130 ( 0.857 -0.857 -0.000) 1.212 9.137 ( 0.392 -0.392 -0.000) 0.555 11.894 ( 7.622 -7.622 -0.000) 10.778======================= Grid point 202 (50/84) =======================q-point: ( 0.23 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.113 ( 0.000 2.626 18.686) 18.870 1.230 ( 0.000 10.117 18.144) 20.774 1.842 ( 0.000 13.895 24.370) 28.053 7.702 ( -0.000 -2.041 -4.604) 5.036 8.010 ( 0.000 19.346 -6.687) 20.469 8.809 ( -0.000 -1.501 -15.280) 15.353 9.074 ( -0.000 -7.753 -1.539) 7.904 9.187 ( 0.000 0.030 0.932) 0.932 10.225 ( -0.000 -10.180 14.881) 18.030======================= Grid point 203 (51/84) =======================q-point: ( 0.31 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.362 ( -1.297 2.303 15.921) 16.139 1.529 ( 4.238 9.859 15.685) 19.005 2.303 ( -7.671 12.325 17.497) 22.735 7.663 ( -7.314 -2.664 -5.521) 9.543 8.148 ( 1.114 20.238 -9.444) 22.361 8.595 ( -0.713 -1.603 -17.534) 17.622 8.953 ( -1.414 -11.357 -0.706) 11.467 9.179 ( 4.542 -2.034 4.077) 6.434 10.279 ( 2.876 -7.017 15.740) 17.472======================= Grid point 204 (52/84) =======================q-point: ( 0.38 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.567 ( 0.175 1.321 13.397) 13.463 1.736 ( 7.725 7.541 13.699) 17.441 2.705 ( -9.297 9.163 10.121) 16.518 7.672 ( -11.302 -2.643 -6.222) 13.169 8.232 ( 2.665 18.530 -11.622) 22.035 8.379 ( -2.156 -0.786 -18.804) 18.943 8.827 ( -2.742 -14.453 1.768) 14.817 9.132 ( 7.648 -4.552 7.463) 11.615 10.379 ( 1.939 -1.280 13.761) 13.956======================= Grid point 205 (53/84) =======================q-point: ( 0.46 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.707 ( 2.633 0.509 11.115) 11.434 1.858 ( 9.812 4.668 12.170) 16.315 2.969 ( -6.974 5.004 3.661) 9.332 7.725 ( -14.446 -1.888 -5.955) 15.739 8.166 ( -2.593 0.486 -18.834) 19.018 8.274 ( 2.071 13.822 -10.899) 17.724 8.728 ( -4.022 -13.293 2.959) 14.200 9.078 ( 9.275 -4.317 9.564) 14.005 10.509 ( 1.194 1.510 9.740) 9.929======================= Grid point 206 (54/84) =======================q-point: ( 0.54 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.780 ( 5.510 0.085 8.545) 10.168 1.910 ( 10.821 1.607 11.284) 15.716 3.086 ( -3.780 1.425 -0.748) 4.108 7.831 ( -17.153 -0.985 -5.140) 17.934 7.984 ( -3.993 0.356 -18.593) 19.020 8.283 ( -0.060 5.761 -5.418) 7.909 8.679 ( -3.806 -5.523 -0.249) 6.712 9.042 ( 10.655 -1.737 10.757) 15.240 10.597 ( 2.341 0.907 5.447) 5.997======================= Grid point 216 (55/84) =======================q-point: ( 0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.547 ( 0.000 0.064 17.135) 17.135 1.637 ( 0.000 7.117 15.561) 17.111 2.368 ( 0.000 6.611 19.254) 20.357 7.577 ( -0.000 -1.407 -5.753) 5.923 7.804 ( 0.000 16.151 -9.380) 18.677 8.386 ( -0.000 -1.039 -19.540) 19.567 9.043 ( -0.000 -7.848 -0.963) 7.907 9.213 ( 0.000 4.846 1.047) 4.958 10.654 ( -0.000 -12.524 19.910) 23.522======================= Grid point 217 (56/84) =======================q-point: ( 0.38 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.741 ( 0.636 0.159 15.058) 15.072 1.885 ( 2.334 6.809 13.824) 15.586 2.659 ( -4.302 5.693 12.102) 14.049 7.524 ( -5.431 -1.553 -5.911) 8.176 7.885 ( -0.103 17.283 -10.834) 20.399 8.139 ( -0.522 -0.829 -19.873) 19.897 8.942 ( -3.572 -11.398 -0.275) 11.948 9.273 ( 4.590 5.163 3.014) 7.537 10.705 ( 3.744 -12.722 18.771) 22.983======================= Grid point 218 (57/84) =======================q-point: ( 0.46 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.886 ( 3.070 0.167 12.421) 12.796 2.066 ( 5.260 3.516 13.732) 15.119 2.880 ( -5.629 4.158 4.687) 8.423 7.527 ( -9.525 -1.065 -5.789) 11.197 7.913 ( -1.502 -0.056 -18.925) 18.985 7.964 ( 0.108 16.929 -9.709) 19.516 8.846 ( -6.127 -14.361 0.027) 15.614 9.292 ( 8.903 3.842 4.571) 10.720 10.726 ( 3.782 -9.332 14.590) 17.727======================= Grid point 219 (58/84) =======================q-point: ( 0.54 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.964 ( 5.998 -0.050 9.544) 11.273 2.174 ( 7.425 -0.385 14.025) 15.874 3.000 ( -4.520 2.186 -0.905) 5.102 7.586 ( -13.183 -0.379 -6.247) 14.593 7.730 ( -2.508 0.905 -15.835) 16.058 8.062 ( 0.049 15.925 -6.464) 17.187 8.742 ( -7.381 -15.664 -0.924) 17.341 9.269 ( 11.878 3.942 5.099) 13.514 10.738 ( 3.037 -6.019 9.251) 11.447======================= Grid point 220 (59/84) =======================q-point: (-0.38 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.968 ( 8.829 -0.655 6.618) 11.054 2.217 ( 8.823 -3.831 13.680) 16.723 3.024 ( -2.415 0.284 -4.352) 4.985 7.567 ( -4.952 1.097 -14.426) 15.292 7.733 ( -14.514 0.784 -3.727) 15.005 8.186 ( -0.852 12.498 -2.423) 12.759 8.633 ( -8.035 -13.520 -3.033) 16.017 9.236 ( 13.533 6.388 4.849) 15.731 10.722 ( 3.815 -4.394 4.929) 7.626======================= Grid point 221 (60/84) =======================q-point: (-0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.898 ( 11.159 -1.486 3.853) 11.898 2.194 ( 10.051 -6.822 11.706) 16.870 2.959 ( 0.916 -2.090 -6.377) 6.773 7.490 ( -4.481 1.953 -10.476) 11.560 7.901 ( -17.572 1.135 -2.641) 17.806 8.308 ( -5.618 0.108 2.413) 6.115 8.559 ( -5.984 -2.392 -5.954) 8.774 9.221 ( 13.993 9.449 4.408) 17.451 10.656 ( 6.657 -3.396 2.328) 7.828======================= Grid point 222 (61/84) =======================q-point: (-0.23 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.761 ( 13.039 -2.255 1.406) 13.307 2.084 ( 11.369 -9.412 7.055) 16.359 2.799 ( 6.221 -5.319 -5.633) 9.936 7.475 ( -4.719 2.491 -5.663) 7.781 8.111 ( -18.640 1.695 -1.400) 18.769 8.339 ( -13.389 -18.646 2.487) 23.089 8.615 ( -1.021 14.135 -4.003) 14.726 9.229 ( 12.512 10.307 3.227) 16.529 10.543 ( 10.848 -1.024 1.078) 10.950======================= Grid point 223 (62/84) =======================q-point: (-0.15 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.572 ( 14.643 -2.726 -0.000) 14.894 1.859 ( 13.174 -10.799 -0.000) 17.035 2.565 ( 12.410 -8.904 -0.000) 15.274 7.528 ( -4.853 2.643 0.000) 5.527 8.271 ( -13.010 -21.126 0.000) 24.811 8.349 ( -18.621 2.101 0.000) 18.739 8.779 ( -1.283 13.691 -0.000) 13.751 9.229 ( 8.609 6.906 -0.000) 11.036 10.411 ( 14.567 3.587 -0.000) 15.002======================= Grid point 230 (63/84) =======================q-point: ( 0.38 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.912 ( 0.000 1.162 13.138) 13.189 1.962 ( 0.000 5.621 11.512) 12.811 2.753 ( 0.000 1.009 13.053) 13.092 7.437 ( -0.000 -0.913 -5.715) 5.788 7.597 ( 0.000 11.835 -7.538) 14.031 7.909 ( -0.000 -0.480 -19.537) 19.543 9.031 ( -0.000 -7.837 -0.090) 7.837 9.229 ( 0.000 7.769 0.202) 7.772 11.131 ( -0.000 -13.561 19.263) 23.557======================= Grid point 231 (64/84) =======================q-point: ( 0.46 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.052 ( 3.380 1.958 10.564) 11.264 2.180 ( -2.295 5.285 10.659) 12.116 2.885 ( -1.039 -0.307 7.100) 7.182 7.387 ( -4.744 -1.090 -5.492) 7.339 7.664 ( 0.529 11.365 -9.846) 15.046 7.696 ( -1.350 3.154 -13.862) 14.280 8.940 ( -3.702 -11.440 0.063) 12.025 9.309 ( 4.524 9.339 0.069) 10.378 11.131 ( 4.343 -16.504 16.144) 23.492======================= Grid point 232 (65/84) =======================q-point: ( 0.54 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.130 ( 5.591 1.702 7.781) 9.731 2.376 ( -0.097 2.230 11.598) 11.811 2.941 ( -1.661 -0.748 0.725) 1.960 7.385 ( -8.468 -1.164 -7.219) 11.188 7.530 ( -1.438 1.671 -10.993) 11.212 7.796 ( -0.924 15.836 -4.558) 16.505 8.838 ( -5.680 -14.790 -0.578) 15.854 9.339 ( 9.321 9.669 -0.145) 13.431 11.044 ( 4.970 -15.421 11.327) 19.769======================= Grid point 233 (66/84) =======================q-point: ( 0.62 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.141 ( 7.819 0.608 5.093) 9.351 2.502 ( 3.706 -2.472 12.822) 13.574 2.931 ( -2.159 -0.059 -4.852) 5.312 7.351 ( -5.237 0.311 -9.900) 11.204 7.537 ( -9.414 1.296 -2.952) 9.951 7.963 ( -0.790 16.872 -2.174) 17.030 8.707 ( -6.973 -17.365 -1.607) 18.781 9.322 ( 13.323 10.708 0.176) 17.094 10.930 ( 3.926 -11.954 6.206) 14.030======================= Grid point 234 (67/84) =======================q-point: (-0.31 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.079 ( 9.988 -0.757 2.440) 10.310 2.516 ( 7.297 -7.530 9.749) 14.318 2.889 ( -1.592 0.767 -5.960) 6.217 7.322 ( -4.140 1.503 -5.449) 7.007 7.672 ( -14.297 1.143 -1.301) 14.401 8.162 ( -0.885 16.836 -0.056) 16.860 8.562 ( -9.175 -18.753 -2.114) 20.983 9.293 ( 15.562 12.687 0.719) 20.091 10.814 ( 4.073 -8.155 2.250) 9.389======================= Grid point 235 (68/84) =======================q-point: (-0.23 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.946 ( 11.825 -1.865 -0.000) 11.971 2.370 ( 9.211 -9.754 0.000) 13.415 2.851 ( 1.882 -1.341 -0.000) 2.311 7.361 ( -4.191 2.138 0.000) 4.704 7.868 ( -17.065 1.501 0.000) 17.131 8.381 ( -0.893 17.082 -0.000) 17.105 8.439 ( -12.511 -20.376 0.000) 23.911 9.270 ( 15.456 13.344 -0.000) 20.420 10.688 ( 6.702 -4.584 -0.000) 8.120======================= Grid point 244 (69/84) =======================q-point: ( 0.46 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.164 ( 0.000 3.007 7.914) 8.466 2.183 ( 0.000 4.946 6.989) 8.562 2.997 ( -0.000 -2.769 7.522) 8.016 7.309 ( -0.000 -1.264 -5.168) 5.321 7.454 ( 0.000 10.308 -4.432) 11.221 7.498 ( -0.000 0.733 -13.728) 13.748 9.036 ( -0.000 -7.822 0.407) 7.833 9.225 ( 0.000 7.579 -0.478) 7.594 11.537 ( -0.000 -14.501 13.960) 20.129======================= Grid point 245 (70/84) =======================q-point: ( 0.54 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.238 ( 4.827 3.403 5.127) 7.821 2.379 ( -5.882 6.116 5.751) 10.251 3.010 ( 1.415 -4.760 3.481) 6.064 7.245 ( -3.905 -1.901 -6.656) 7.948 7.392 ( -0.577 2.148 -6.492) 6.862 7.563 ( -1.039 13.676 -2.816) 14.002 8.943 ( -2.767 -11.489 0.140) 11.818 9.291 ( 4.608 9.626 -1.110) 10.729 11.443 ( 4.676 -18.616 9.379) 21.363======================= Grid point 246 (71/84) =======================q-point: ( 0.62 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.254 ( 6.285 2.372 2.587) 7.198 2.586 ( -5.605 5.604 5.180) 9.469 2.934 ( 3.084 -6.203 -0.745) 6.967 7.206 ( -4.469 -0.736 -4.917) 6.685 7.404 ( -5.265 1.730 -1.785) 5.822 7.732 ( -1.023 16.226 -1.132) 16.297 8.825 ( -4.301 -15.074 -0.361) 15.680 9.319 ( 9.610 11.343 -0.842) 14.890 11.237 ( 5.493 -18.177 4.313) 19.473======================= Grid point 247 (72/84) =======================q-point: (-0.31 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.203 ( 8.145 0.783 -0.000) 8.183 2.761 ( -4.978 4.845 0.000) 6.947 2.770 ( 6.034 -8.477 0.000) 10.405 7.227 ( -4.264 0.603 0.000) 4.307 7.504 ( -10.131 1.203 0.000) 10.203 7.940 ( -0.917 17.500 -0.000) 17.524 8.684 ( -6.219 -18.055 0.000) 19.096 9.318 ( 13.802 12.869 -0.000) 18.871 11.008 ( 4.184 -13.923 0.000) 14.538======================= Grid point 258 (73/84) =======================q-point: ( 0.54 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.289 ( 0.000 3.993 2.571) 4.749 2.295 ( -0.000 4.723 2.341) 5.271 3.117 ( -0.000 -4.410 2.497) 5.068 7.182 ( 0.000 -2.342 -4.158) 4.772 7.306 ( 0.000 2.291 -2.893) 3.690 7.385 ( -0.000 10.416 -1.408) 10.511 9.045 ( 0.000 -7.817 0.243) 7.820 9.213 ( -0.000 6.280 -0.323) 6.288 11.769 ( 0.000 -15.020 5.107) 15.865======================= Grid point 259 (74/84) =======================q-point: (-0.38 -0.54 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.299 ( 5.048 3.730 -0.000) 6.276 2.448 ( -6.991 6.911 0.000) 9.830 3.052 ( 2.307 -6.332 0.000) 6.740 7.148 ( -2.632 -1.699 0.000) 3.133 7.327 ( -2.012 2.129 -0.000) 2.929 7.531 ( -0.928 14.048 -0.000) 14.078 8.944 ( -2.201 -11.510 0.000) 11.719 9.275 ( 4.649 9.112 -0.000) 10.230 11.558 ( 4.783 -19.258 0.000) 19.843======================= Grid point 403 (75/84) =======================q-point: ( 0.46 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.928 ( 0.000 0.241 14.425) 14.427 2.142 ( 0.000 8.989 10.310) 13.678 2.798 ( 0.000 2.537 7.209) 7.643 7.406 ( -0.000 -1.643 -5.227) 5.479 7.894 ( -0.000 -0.820 -18.596) 18.614 7.969 ( 0.000 18.392 -10.590) 21.223 8.763 ( -0.000 -14.167 -0.132) 14.168 9.401 ( 0.000 3.392 4.805) 5.882 10.776 ( -0.000 -12.423 15.228) 19.653======================= Grid point 404 (76/84) =======================q-point: ( 0.54 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.077 ( 2.707 0.050 12.520) 12.809 2.331 ( 4.601 7.395 9.224) 12.686 2.890 ( -3.561 0.473 1.658) 3.957 7.357 ( -5.184 -1.401 -5.298) 7.544 7.686 ( -0.986 -0.241 -15.649) 15.682 8.075 ( 0.608 18.460 -7.908) 20.092 8.602 ( -3.523 -16.147 -0.223) 16.529 9.466 ( 4.289 0.712 6.521) 7.838 10.790 ( 1.176 -8.286 9.674) 12.792======================= Grid point 405 (77/84) =======================q-point: ( 0.62 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.157 ( 6.095 -0.009 9.585) 11.359 2.426 ( 8.337 2.807 9.407) 12.879 2.935 ( -4.718 -0.067 -2.810) 5.492 7.362 ( -9.210 -0.694 -6.998) 11.588 7.550 ( -2.753 0.152 -9.957) 10.332 8.194 ( 1.501 12.944 -3.127) 13.400 8.464 ( -5.974 -12.221 -2.662) 13.862 9.483 ( 6.825 -0.198 7.408) 10.074 10.790 ( 1.981 -2.778 4.676) 5.789======================= Grid point 417 (78/84) =======================q-point: ( 0.54 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.229 ( 0.000 1.679 10.208) 10.345 2.344 ( -0.000 8.161 6.524) 10.448 2.921 ( -0.000 -3.181 3.442) 4.687 7.275 ( 0.000 -1.434 -6.079) 6.246 7.515 ( 0.000 0.517 -11.846) 11.858 7.788 ( -0.000 16.940 -4.780) 17.601 8.768 ( 0.000 -14.272 0.392) 14.277 9.453 ( -0.000 9.958 0.049) 9.958 11.105 ( 0.000 -18.984 11.658) 22.278======================= Grid point 418 (79/84) =======================q-point: ( 0.62 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.318 ( 5.839 2.240 7.032) 9.411 2.524 ( -1.426 5.946 6.756) 9.112 2.893 ( -0.757 -4.433 -1.026) 4.613 7.209 ( -4.222 -1.048 -6.617) 7.919 7.425 ( -1.537 0.779 -5.834) 6.083 7.957 ( 0.015 18.381 -2.467) 18.546 8.600 ( -2.135 -16.716 0.004) 16.852 9.545 ( 4.901 9.427 0.878) 10.661 10.988 ( 1.107 -16.084 6.349) 17.328======================= Grid point 419 (80/84) =======================q-point: (-0.31 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.316 ( 9.159 2.105 3.378) 9.987 2.645 ( 2.961 -2.363 8.617) 9.413 2.829 ( -2.816 -0.439 -5.982) 6.626 7.196 ( -5.967 0.028 -4.557) 7.509 7.429 ( -5.448 0.432 -1.809) 5.757 8.158 ( 0.280 18.029 -0.365) 18.034 8.418 ( -3.354 -17.919 -1.096) 18.263 9.583 ( 8.314 7.587 1.645) 11.376 10.874 ( 1.310 -8.229 2.009) 8.571======================= Grid point 420 (81/84) =======================q-point: (-0.23 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.232 ( 11.425 1.120 -0.000) 11.480 2.556 ( 6.144 -9.216 0.000) 11.076 2.851 ( -1.589 2.955 -0.000) 3.355 7.245 ( -5.790 1.003 0.000) 5.876 7.519 ( -10.733 0.167 0.000) 10.734 8.229 ( -5.206 -19.399 0.000) 20.085 8.375 ( 0.181 18.030 -0.000) 18.031 9.563 ( 8.535 3.839 -0.000) 9.359 10.815 ( 4.170 1.492 -0.000) 4.429======================= Grid point 431 (82/84) =======================q-point: ( 0.62 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.396 ( -0.000 4.162 3.560) 5.477 2.450 ( 0.000 7.909 2.243) 8.221 2.975 ( -0.000 -7.115 1.125) 7.203 7.135 ( 0.000 -1.552 -4.030) 4.318 7.352 ( 0.000 1.460 -2.679) 3.050 7.723 ( -0.000 17.110 -1.106) 17.145 8.776 ( 0.000 -14.317 0.235) 14.319 9.436 ( 0.000 11.859 -0.779) 11.885 11.303 ( -0.000 -21.939 4.416) 22.379======================= Grid point 432 (83/84) =======================q-point: (-0.31 -0.54 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.401 ( 7.797 4.033 -0.000) 8.779 2.619 ( -6.504 7.186 -0.000) 9.693 2.871 ( 2.211 -8.553 0.000) 8.834 7.117 ( -3.429 -0.827 0.000) 3.527 7.364 ( -2.239 0.999 0.000) 2.452 7.932 ( -0.071 18.598 -0.000) 18.598 8.600 ( -1.402 -16.889 0.000) 16.947 9.549 ( 5.082 12.212 -0.000) 13.227 11.068 ( 1.087 -18.706 0.000) 18.737======================= Grid point 605 (84/84) =======================q-point: ( 0.69 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.454 ( -0.000 0.163 6.006) 6.009 2.657 ( -0.000 9.108 2.184) 9.366 2.795 ( 0.000 -7.631 -2.365) 7.989 7.111 ( 0.000 -0.393 -3.824) 3.844 7.373 ( 0.000 0.268 -2.414) 2.428 8.164 ( -0.000 19.062 -0.971) 19.087 8.381 ( 0.000 -18.294 0.170) 18.295 9.682 ( 0.000 4.560 2.066) 5.006 10.888 ( -0.000 -7.524 1.756) 7.726=================== 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 3/19773 10.0 654.257 654.257 654.257 -0.000 0.000 0.000 3/19773 20.0 387.375 387.375 387.375 -0.000 0.000 0.000 3/19773 30.0 230.637 230.637 230.637 -0.000 0.000 0.000 3/19773 40.0 167.275 167.275 167.275 -0.000 0.000 0.000 3/19773 50.0 127.787 127.787 127.787 -0.000 0.000 0.000 3/19773 60.0 98.474 98.474 98.474 -0.000 0.000 0.000 3/19773 70.0 76.927 76.927 76.927 -0.000 0.000 0.000 3/19773 80.0 61.366 61.366 61.366 -0.000 0.000 0.000 3/19773 90.0 50.094 50.094 50.094 -0.000 0.000 0.000 3/19773 100.0 41.809 41.809 41.809 -0.000 0.000 0.000 3/19773 110.0 35.604 35.604 35.604 -0.000 0.000 0.000 3/19773 120.0 30.861 30.861 30.861 -0.000 0.000 0.000 3/19773 130.0 27.165 27.165 27.165 -0.000 0.000 0.000 3/19773 140.0 24.228 24.228 24.228 -0.000 0.000 0.000 3/19773 150.0 21.854 21.854 21.854 -0.000 0.000 0.000 3/19773 160.0 19.904 19.904 19.904 -0.000 0.000 0.000 3/19773 170.0 18.279 18.279 18.279 -0.000 0.000 0.000 3/19773 180.0 16.906 16.906 16.906 -0.000 0.000 0.000 3/19773 190.0 15.733 15.733 15.733 -0.000 0.000 0.000 3/19773 200.0 14.719 14.719 14.719 -0.000 0.000 0.000 3/19773 210.0 13.835 13.835 13.835 -0.000 0.000 0.000 3/19773 220.0 13.058 13.058 13.058 -0.000 0.000 0.000 3/19773 230.0 12.368 12.368 12.368 -0.000 0.000 0.000 3/19773 240.0 11.753 11.753 11.753 -0.000 0.000 0.000 3/19773 250.0 11.200 11.200 11.200 -0.000 0.000 0.000 3/19773 260.0 10.700 10.700 10.700 -0.000 0.000 0.000 3/19773 270.0 10.246 10.246 10.246 -0.000 0.000 0.000 3/19773 280.0 9.832 9.832 9.832 -0.000 0.000 0.000 3/19773 290.0 9.452 9.452 9.452 -0.000 0.000 0.000 3/19773 300.0 9.102 9.102 9.102 -0.000 0.000 0.000 3/19773 310.0 8.779 8.779 8.779 -0.000 0.000 0.000 3/19773 320.0 8.480 8.480 8.480 -0.000 0.000 0.000 3/19773 330.0 8.202 8.202 8.202 -0.000 0.000 0.000 3/19773 340.0 7.943 7.943 7.943 -0.000 0.000 0.000 3/19773 350.0 7.701 7.701 7.701 -0.000 0.000 0.000 3/19773 360.0 7.474 7.474 7.474 -0.000 0.000 0.000 3/19773 370.0 7.260 7.260 7.260 -0.000 0.000 0.000 3/19773 380.0 7.060 7.060 7.060 -0.000 0.000 0.000 3/19773 390.0 6.870 6.870 6.870 -0.000 0.000 0.000 3/19773 400.0 6.692 6.692 6.692 -0.000 0.000 0.000 3/19773 410.0 6.522 6.522 6.522 -0.000 0.000 0.000 3/19773 420.0 6.362 6.362 6.362 -0.000 0.000 0.000 3/19773 430.0 6.210 6.210 6.210 -0.000 0.000 0.000 3/19773 440.0 6.065 6.065 6.065 -0.000 0.000 0.000 3/19773 450.0 5.927 5.927 5.927 -0.000 0.000 0.000 3/19773 460.0 5.795 5.795 5.795 -0.000 0.000 0.000 3/19773 470.0 5.670 5.670 5.670 -0.000 0.000 0.000 3/19773 480.0 5.550 5.550 5.550 -0.000 0.000 0.000 3/19773 490.0 5.435 5.435 5.435 -0.000 0.000 0.000 3/19773 500.0 5.325 5.325 5.325 -0.000 0.000 0.000 3/19773 510.0 5.220 5.220 5.220 -0.000 0.000 0.000 3/19773 520.0 5.119 5.119 5.119 -0.000 0.000 0.000 3/19773 530.0 5.022 5.022 5.022 -0.000 0.000 0.000 3/19773 540.0 4.928 4.928 4.928 -0.000 0.000 0.000 3/19773 550.0 4.838 4.838 4.838 -0.000 0.000 0.000 3/19773 560.0 4.752 4.752 4.752 -0.000 0.000 0.000 3/19773 570.0 4.669 4.669 4.669 -0.000 0.000 0.000 3/19773 580.0 4.588 4.588 4.588 -0.000 0.000 0.000 3/19773 590.0 4.511 4.511 4.511 -0.000 0.000 0.000 3/19773 600.0 4.436 4.436 4.436 -0.000 0.000 0.000 3/19773 610.0 4.363 4.363 4.363 -0.000 0.000 0.000 3/19773 620.0 4.293 4.293 4.293 -0.000 0.000 0.000 3/19773 630.0 4.226 4.226 4.226 -0.000 0.000 0.000 3/19773 640.0 4.160 4.160 4.160 -0.000 0.000 0.000 3/19773 650.0 4.097 4.097 4.097 -0.000 0.000 0.000 3/19773 660.0 4.035 4.035 4.035 -0.000 0.000 0.000 3/19773 670.0 3.975 3.975 3.975 -0.000 0.000 0.000 3/19773 680.0 3.918 3.918 3.918 -0.000 0.000 0.000 3/19773 690.0 3.861 3.861 3.861 -0.000 0.000 0.000 3/19773 700.0 3.807 3.807 3.807 -0.000 0.000 0.000 3/19773 710.0 3.754 3.754 3.754 -0.000 0.000 0.000 3/19773 720.0 3.702 3.702 3.702 -0.000 0.000 0.000 3/19773 730.0 3.652 3.652 3.652 -0.000 0.000 0.000 3/19773 740.0 3.604 3.604 3.604 -0.000 0.000 0.000 3/19773 750.0 3.556 3.556 3.556 -0.000 0.000 0.000 3/19773 760.0 3.510 3.510 3.510 -0.000 0.000 0.000 3/19773 770.0 3.465 3.465 3.465 -0.000 0.000 0.000 3/19773 780.0 3.421 3.421 3.421 -0.000 0.000 0.000 3/19773 790.0 3.379 3.379 3.379 -0.000 0.000 0.000 3/19773 800.0 3.337 3.337 3.337 -0.000 0.000 0.000 3/19773 810.0 3.297 3.297 3.297 -0.000 0.000 0.000 3/19773 820.0 3.257 3.257 3.257 -0.000 0.000 0.000 3/19773 830.0 3.218 3.218 3.218 -0.000 0.000 0.000 3/19773 840.0 3.181 3.181 3.181 -0.000 0.000 0.000 3/19773 850.0 3.144 3.144 3.144 -0.000 0.000 0.000 3/19773 860.0 3.108 3.108 3.108 -0.000 0.000 0.000 3/19773 870.0 3.073 3.073 3.073 -0.000 0.000 0.000 3/19773 880.0 3.038 3.038 3.038 -0.000 0.000 0.000 3/19773 890.0 3.005 3.005 3.005 -0.000 0.000 0.000 3/19773 900.0 2.972 2.972 2.972 -0.000 0.000 0.000 3/19773 910.0 2.940 2.940 2.940 -0.000 0.000 0.000 3/19773 920.0 2.909 2.909 2.909 -0.000 0.000 0.000 3/19773 930.0 2.878 2.878 2.878 -0.000 0.000 0.000 3/19773 940.0 2.848 2.848 2.848 -0.000 0.000 0.000 3/19773 950.0 2.818 2.818 2.818 -0.000 0.000 0.000 3/19773 960.0 2.790 2.790 2.790 -0.000 0.000 0.000 3/19773 970.0 2.761 2.761 2.761 -0.000 0.000 0.000 3/19773 980.0 2.734 2.734 2.734 -0.000 0.000 0.000 3/19773 990.0 2.707 2.707 2.707 -0.000 0.000 0.000 3/19773 1000.0 2.680 2.680 2.680 -0.000 0.000 0.000 3/19773Thermal conductivity related properties were written into "kappa-m131313.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 19:11:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|