# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/a2213e8a-c79c-4beb-8be3-507b1fdfd9a7/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 TiSnPd / F-43m (216) / materials id 961682](https://mdr.nims.go.jp/datasets/374b23f4-ecf9-4888-a89c-ada524ef86b3) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-09 04:29:04]-------------------------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: F-43m (216)Number of symmetry operations in supercell: 768------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.059566425000000 3.059566425000000 b 3.059566425000000 0.000000000000000 3.059566425000000 c 3.059566425000000 3.059566425000000 0.000000000000000Atomic positions (fractional): *1 Ti 0.25000000000000 0.25000000000000 0.25000000000000 47.867 *2 Sn 0.75000000000000 0.75000000000000 0.75000000000000 118.710 *3 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.119132850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.119132850000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.119132850000000Atomic positions (fractional): *1 Ti 0.25000000000000 0.75000000000000 0.75000000000000 47.867 > 1 2 Ti 0.25000000000000 0.25000000000000 0.25000000000000 47.867 > 1 3 Ti 0.75000000000000 0.75000000000000 0.25000000000000 47.867 > 1 4 Ti 0.75000000000000 0.25000000000000 0.75000000000000 47.867 > 1 *5 Sn 0.25000000000000 0.25000000000000 0.75000000000000 118.710 > 2 6 Sn 0.25000000000000 0.75000000000000 0.25000000000000 118.710 > 2 7 Sn 0.75000000000000 0.25000000000000 0.25000000000000 118.710 > 2 8 Sn 0.75000000000000 0.75000000000000 0.75000000000000 118.710 > 2 *9 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 3 10 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 3 11 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 3 12 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 3-------------------------------- super cell --------------------------------Lattice vectors: a 12.238265699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.238265699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.238265699999999Atomic positions (fractional): *1 Ti 0.12500000000000 0.37500000000000 0.37500000000000 47.867 > 1 2 Ti 0.62500000000000 0.37500000000000 0.37500000000000 47.867 > 1 3 Ti 0.12500000000000 0.87500000000000 0.37500000000000 47.867 > 1 4 Ti 0.62500000000000 0.87500000000000 0.37500000000000 47.867 > 1 5 Ti 0.12500000000000 0.37500000000000 0.87500000000000 47.867 > 1 6 Ti 0.62500000000000 0.37500000000000 0.87500000000000 47.867 > 1 7 Ti 0.12500000000000 0.87500000000000 0.87500000000000 47.867 > 1 8 Ti 0.62500000000000 0.87500000000000 0.87500000000000 47.867 > 1 9 Ti 0.12500000000000 0.12500000000000 0.12500000000000 47.867 > 1 10 Ti 0.62500000000000 0.12500000000000 0.12500000000000 47.867 > 1 11 Ti 0.12500000000000 0.62500000000000 0.12500000000000 47.867 > 1 12 Ti 0.62500000000000 0.62500000000000 0.12500000000000 47.867 > 1 13 Ti 0.12500000000000 0.12500000000000 0.62500000000000 47.867 > 1 14 Ti 0.62500000000000 0.12500000000000 0.62500000000000 47.867 > 1 15 Ti 0.12500000000000 0.62500000000000 0.62500000000000 47.867 > 1 16 Ti 0.62500000000000 0.62500000000000 0.62500000000000 47.867 > 1 17 Ti 0.37500000000000 0.37500000000000 0.12500000000000 47.867 > 1 18 Ti 0.87500000000000 0.37500000000000 0.12500000000000 47.867 > 1 19 Ti 0.37500000000000 0.87500000000000 0.12500000000000 47.867 > 1 20 Ti 0.87500000000000 0.87500000000000 0.12500000000000 47.867 > 1 21 Ti 0.37500000000000 0.37500000000000 0.62500000000000 47.867 > 1 22 Ti 0.87500000000000 0.37500000000000 0.62500000000000 47.867 > 1 23 Ti 0.37500000000000 0.87500000000000 0.62500000000000 47.867 > 1 24 Ti 0.87500000000000 0.87500000000000 0.62500000000000 47.867 > 1 25 Ti 0.37500000000000 0.12500000000000 0.37500000000000 47.867 > 1 26 Ti 0.87500000000000 0.12500000000000 0.37500000000000 47.867 > 1 27 Ti 0.37500000000000 0.62500000000000 0.37500000000000 47.867 > 1 28 Ti 0.87500000000000 0.62500000000000 0.37500000000000 47.867 > 1 29 Ti 0.37500000000000 0.12500000000000 0.87500000000000 47.867 > 1 30 Ti 0.87500000000000 0.12500000000000 0.87500000000000 47.867 > 1 31 Ti 0.37500000000000 0.62500000000000 0.87500000000000 47.867 > 1 32 Ti 0.87500000000000 0.62500000000000 0.87500000000000 47.867 > 1 *33 Sn 0.12500000000000 0.12500000000000 0.37500000000000 118.710 > 2 34 Sn 0.62500000000000 0.12500000000000 0.37500000000000 118.710 > 2 35 Sn 0.12500000000000 0.62500000000000 0.37500000000000 118.710 > 2 36 Sn 0.62500000000000 0.62500000000000 0.37500000000000 118.710 > 2 37 Sn 0.12500000000000 0.12500000000000 0.87500000000000 118.710 > 2 38 Sn 0.62500000000000 0.12500000000000 0.87500000000000 118.710 > 2 39 Sn 0.12500000000000 0.62500000000000 0.87500000000000 118.710 > 2 40 Sn 0.62500000000000 0.62500000000000 0.87500000000000 118.710 > 2 41 Sn 0.12500000000000 0.37500000000000 0.12500000000000 118.710 > 2 42 Sn 0.62500000000000 0.37500000000000 0.12500000000000 118.710 > 2 43 Sn 0.12500000000000 0.87500000000000 0.12500000000000 118.710 > 2 44 Sn 0.62500000000000 0.87500000000000 0.12500000000000 118.710 > 2 45 Sn 0.12500000000000 0.37500000000000 0.62500000000000 118.710 > 2 46 Sn 0.62500000000000 0.37500000000000 0.62500000000000 118.710 > 2 47 Sn 0.12500000000000 0.87500000000000 0.62500000000000 118.710 > 2 48 Sn 0.62500000000000 0.87500000000000 0.62500000000000 118.710 > 2 49 Sn 0.37500000000000 0.12500000000000 0.12500000000000 118.710 > 2 50 Sn 0.87500000000000 0.12500000000000 0.12500000000000 118.710 > 2 51 Sn 0.37500000000000 0.62500000000000 0.12500000000000 118.710 > 2 52 Sn 0.87500000000000 0.62500000000000 0.12500000000000 118.710 > 2 53 Sn 0.37500000000000 0.12500000000000 0.62500000000000 118.710 > 2 54 Sn 0.87500000000000 0.12500000000000 0.62500000000000 118.710 > 2 55 Sn 0.37500000000000 0.62500000000000 0.62500000000000 118.710 > 2 56 Sn 0.87500000000000 0.62500000000000 0.62500000000000 118.710 > 2 57 Sn 0.37500000000000 0.37500000000000 0.37500000000000 118.710 > 2 58 Sn 0.87500000000000 0.37500000000000 0.37500000000000 118.710 > 2 59 Sn 0.37500000000000 0.87500000000000 0.37500000000000 118.710 > 2 60 Sn 0.87500000000000 0.87500000000000 0.37500000000000 118.710 > 2 61 Sn 0.37500000000000 0.37500000000000 0.87500000000000 118.710 > 2 62 Sn 0.87500000000000 0.37500000000000 0.87500000000000 118.710 > 2 63 Sn 0.37500000000000 0.87500000000000 0.87500000000000 118.710 > 2 64 Sn 0.87500000000000 0.87500000000000 0.87500000000000 118.710 > 2 *65 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 3 66 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 3 67 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 3 68 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 3 69 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 3 70 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 3 71 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 3 72 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 3 73 Pd 0.25000000000000 0.25000000000000 0.25000000000000 106.420 > 3 74 Pd 0.75000000000000 0.25000000000000 0.25000000000000 106.420 > 3 75 Pd 0.25000000000000 0.75000000000000 0.25000000000000 106.420 > 3 76 Pd 0.75000000000000 0.75000000000000 0.25000000000000 106.420 > 3 77 Pd 0.25000000000000 0.25000000000000 0.75000000000000 106.420 > 3 78 Pd 0.75000000000000 0.25000000000000 0.75000000000000 106.420 > 3 79 Pd 0.25000000000000 0.75000000000000 0.75000000000000 106.420 > 3 80 Pd 0.75000000000000 0.75000000000000 0.75000000000000 106.420 > 3 81 Pd 0.00000000000000 0.00000000000000 0.25000000000000 106.420 > 3 82 Pd 0.50000000000000 0.00000000000000 0.25000000000000 106.420 > 3 83 Pd 0.00000000000000 0.50000000000000 0.25000000000000 106.420 > 3 84 Pd 0.50000000000000 0.50000000000000 0.25000000000000 106.420 > 3 85 Pd 0.00000000000000 0.00000000000000 0.75000000000000 106.420 > 3 86 Pd 0.50000000000000 0.00000000000000 0.75000000000000 106.420 > 3 87 Pd 0.00000000000000 0.50000000000000 0.75000000000000 106.420 > 3 88 Pd 0.50000000000000 0.50000000000000 0.75000000000000 106.420 > 3 89 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 3 90 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 3 91 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 3 92 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 3 93 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 3 94 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 3 95 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 3 96 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 3----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 23.1922297 0.0000000 0.0000000 0.0000000 23.1922297 0.0000000 0.0000000 0.0000000 23.1922297-------------------------- Born effective charges -------------------------- 1 Ti 2.6665616 0.0000000 0.0000000 0.0000000 2.6665616 0.0000000 0.0000000 0.0000000 2.6665616 2 Sn 1.0901508 0.0000000 0.0000000 0.0000000 1.0901508 0.0000000 0.0000000 0.0000000 1.0901508 3 Pd -3.7567123 0.0000000 0.0000000 0.0000000 -3.7567123 0.0000000 0.0000000 0.0000000 -3.7567123----------------------------------------------------------------------------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: 1710/1710Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 85Number of blocks in projector: 85Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 51Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 34Use standard eigh solver.Tree of FC basis block matrices:- (85, 82), data: False|-- (34, 34), data: True|-- (51, 48), data: True-----Solver_atoms: 1 -- 96 / 96Time (Solver_compr_matrix_reshape): 0.004Solver_block: 80 / 80 - Time: 0.023Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.027--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 288/288Permutation basis: 1710/1710Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 85Number of blocks in projector: 85Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 51Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 34Use standard eigh solver.Tree of FC basis block matrices:- (85, 82), data: False|-- (34, 34), data: True|-- (51, 48), 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 2026-01-09 04:29:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-09 04:29:07]-------------------------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: F-43m (216)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.059566425000000 3.059566425000000 b 3.059566425000000 0.000000000000000 3.059566425000000 c 3.059566425000000 3.059566425000000 0.000000000000000Atomic positions (fractional): 1 Ti 0.25000000000000 0.25000000000000 0.25000000000000 47.867 2 Sn 0.75000000000000 0.75000000000000 0.75000000000000 118.710 3 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420-------------------------------- supercell ---------------------------------Lattice vectors: a 12.238265699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.238265699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.238265699999999Atomic positions (fractional): 1 Ti 0.12500000000000 0.37500000000000 0.37500000000000 47.867 > 1 2 Ti 0.62500000000000 0.37500000000000 0.37500000000000 47.867 > 1 3 Ti 0.12500000000000 0.87500000000000 0.37500000000000 47.867 > 1 4 Ti 0.62500000000000 0.87500000000000 0.37500000000000 47.867 > 1 5 Ti 0.12500000000000 0.37500000000000 0.87500000000000 47.867 > 1 6 Ti 0.62500000000000 0.37500000000000 0.87500000000000 47.867 > 1 7 Ti 0.12500000000000 0.87500000000000 0.87500000000000 47.867 > 1 8 Ti 0.62500000000000 0.87500000000000 0.87500000000000 47.867 > 1 9 Ti 0.12500000000000 0.12500000000000 0.12500000000000 47.867 > 1 10 Ti 0.62500000000000 0.12500000000000 0.12500000000000 47.867 > 1 11 Ti 0.12500000000000 0.62500000000000 0.12500000000000 47.867 > 1 12 Ti 0.62500000000000 0.62500000000000 0.12500000000000 47.867 > 1 13 Ti 0.12500000000000 0.12500000000000 0.62500000000000 47.867 > 1 14 Ti 0.62500000000000 0.12500000000000 0.62500000000000 47.867 > 1 15 Ti 0.12500000000000 0.62500000000000 0.62500000000000 47.867 > 1 16 Ti 0.62500000000000 0.62500000000000 0.62500000000000 47.867 > 1 17 Ti 0.37500000000000 0.37500000000000 0.12500000000000 47.867 > 1 18 Ti 0.87500000000000 0.37500000000000 0.12500000000000 47.867 > 1 19 Ti 0.37500000000000 0.87500000000000 0.12500000000000 47.867 > 1 20 Ti 0.87500000000000 0.87500000000000 0.12500000000000 47.867 > 1 21 Ti 0.37500000000000 0.37500000000000 0.62500000000000 47.867 > 1 22 Ti 0.87500000000000 0.37500000000000 0.62500000000000 47.867 > 1 23 Ti 0.37500000000000 0.87500000000000 0.62500000000000 47.867 > 1 24 Ti 0.87500000000000 0.87500000000000 0.62500000000000 47.867 > 1 25 Ti 0.37500000000000 0.12500000000000 0.37500000000000 47.867 > 1 26 Ti 0.87500000000000 0.12500000000000 0.37500000000000 47.867 > 1 27 Ti 0.37500000000000 0.62500000000000 0.37500000000000 47.867 > 1 28 Ti 0.87500000000000 0.62500000000000 0.37500000000000 47.867 > 1 29 Ti 0.37500000000000 0.12500000000000 0.87500000000000 47.867 > 1 30 Ti 0.87500000000000 0.12500000000000 0.87500000000000 47.867 > 1 31 Ti 0.37500000000000 0.62500000000000 0.87500000000000 47.867 > 1 32 Ti 0.87500000000000 0.62500000000000 0.87500000000000 47.867 > 1 33 Sn 0.12500000000000 0.12500000000000 0.37500000000000 118.710 > 33 34 Sn 0.62500000000000 0.12500000000000 0.37500000000000 118.710 > 33 35 Sn 0.12500000000000 0.62500000000000 0.37500000000000 118.710 > 33 36 Sn 0.62500000000000 0.62500000000000 0.37500000000000 118.710 > 33 37 Sn 0.12500000000000 0.12500000000000 0.87500000000000 118.710 > 33 38 Sn 0.62500000000000 0.12500000000000 0.87500000000000 118.710 > 33 39 Sn 0.12500000000000 0.62500000000000 0.87500000000000 118.710 > 33 40 Sn 0.62500000000000 0.62500000000000 0.87500000000000 118.710 > 33 41 Sn 0.12500000000000 0.37500000000000 0.12500000000000 118.710 > 33 42 Sn 0.62500000000000 0.37500000000000 0.12500000000000 118.710 > 33 43 Sn 0.12500000000000 0.87500000000000 0.12500000000000 118.710 > 33 44 Sn 0.62500000000000 0.87500000000000 0.12500000000000 118.710 > 33 45 Sn 0.12500000000000 0.37500000000000 0.62500000000000 118.710 > 33 46 Sn 0.62500000000000 0.37500000000000 0.62500000000000 118.710 > 33 47 Sn 0.12500000000000 0.87500000000000 0.62500000000000 118.710 > 33 48 Sn 0.62500000000000 0.87500000000000 0.62500000000000 118.710 > 33 49 Sn 0.37500000000000 0.12500000000000 0.12500000000000 118.710 > 33 50 Sn 0.87500000000000 0.12500000000000 0.12500000000000 118.710 > 33 51 Sn 0.37500000000000 0.62500000000000 0.12500000000000 118.710 > 33 52 Sn 0.87500000000000 0.62500000000000 0.12500000000000 118.710 > 33 53 Sn 0.37500000000000 0.12500000000000 0.62500000000000 118.710 > 33 54 Sn 0.87500000000000 0.12500000000000 0.62500000000000 118.710 > 33 55 Sn 0.37500000000000 0.62500000000000 0.62500000000000 118.710 > 33 56 Sn 0.87500000000000 0.62500000000000 0.62500000000000 118.710 > 33 57 Sn 0.37500000000000 0.37500000000000 0.37500000000000 118.710 > 33 58 Sn 0.87500000000000 0.37500000000000 0.37500000000000 118.710 > 33 59 Sn 0.37500000000000 0.87500000000000 0.37500000000000 118.710 > 33 60 Sn 0.87500000000000 0.87500000000000 0.37500000000000 118.710 > 33 61 Sn 0.37500000000000 0.37500000000000 0.87500000000000 118.710 > 33 62 Sn 0.87500000000000 0.37500000000000 0.87500000000000 118.710 > 33 63 Sn 0.37500000000000 0.87500000000000 0.87500000000000 118.710 > 33 64 Sn 0.87500000000000 0.87500000000000 0.87500000000000 118.710 > 33 65 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 65 66 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 65 67 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 65 68 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 65 69 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 65 70 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 65 71 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 65 72 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 65 73 Pd 0.25000000000000 0.25000000000000 0.25000000000000 106.420 > 65 74 Pd 0.75000000000000 0.25000000000000 0.25000000000000 106.420 > 65 75 Pd 0.25000000000000 0.75000000000000 0.25000000000000 106.420 > 65 76 Pd 0.75000000000000 0.75000000000000 0.25000000000000 106.420 > 65 77 Pd 0.25000000000000 0.25000000000000 0.75000000000000 106.420 > 65 78 Pd 0.75000000000000 0.25000000000000 0.75000000000000 106.420 > 65 79 Pd 0.25000000000000 0.75000000000000 0.75000000000000 106.420 > 65 80 Pd 0.75000000000000 0.75000000000000 0.75000000000000 106.420 > 65 81 Pd 0.00000000000000 0.00000000000000 0.25000000000000 106.420 > 65 82 Pd 0.50000000000000 0.00000000000000 0.25000000000000 106.420 > 65 83 Pd 0.00000000000000 0.50000000000000 0.25000000000000 106.420 > 65 84 Pd 0.50000000000000 0.50000000000000 0.25000000000000 106.420 > 65 85 Pd 0.00000000000000 0.00000000000000 0.75000000000000 106.420 > 65 86 Pd 0.50000000000000 0.00000000000000 0.75000000000000 106.420 > 65 87 Pd 0.00000000000000 0.50000000000000 0.75000000000000 106.420 > 65 88 Pd 0.50000000000000 0.50000000000000 0.75000000000000 106.420 > 65 89 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 65 90 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 65 91 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 65 92 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 65 93 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 65 94 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 65 95 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 65 96 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 23.1922297 0.0000000 0.0000000 0.0000000 23.1922297 0.0000000 0.0000000 0.0000000 23.1922297-------------------------- Born effective charges -------------------------- 1 Ti 2.6665616 0.0000000 0.0000000 0.0000000 2.6665616 0.0000000 0.0000000 0.0000000 2.6665616 2 Sn 1.0901508 0.0000000 0.0000000 0.0000000 1.0901508 0.0000000 0.0000000 0.0000000 1.0901508 3 Pd -3.7567123 0.0000000 0.0000000 0.0000000 -3.7567123 0.0000000 0.0000000 0.0000000 -3.7567123----------------------------------------------------------------------------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]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: -0.00000002 (xyz) -0.00000002 (xyz) -0.00000002 (xyz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-09 04:29:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-09 04:29:09]-------------------------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: F-43m (216)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.059566425000000 3.059566425000000 b 3.059566425000000 0.000000000000000 3.059566425000000 c 3.059566425000000 3.059566425000000 0.000000000000000Atomic positions (fractional): 1 Ti 0.25000000000000 0.25000000000000 0.25000000000000 47.867 2 Sn 0.75000000000000 0.75000000000000 0.75000000000000 118.710 3 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420-------------------------------- supercell ---------------------------------Lattice vectors: a 12.238265699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.238265699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.238265699999999Atomic positions (fractional): 1 Ti 0.12500000000000 0.37500000000000 0.37500000000000 47.867 > 1 2 Ti 0.62500000000000 0.37500000000000 0.37500000000000 47.867 > 1 3 Ti 0.12500000000000 0.87500000000000 0.37500000000000 47.867 > 1 4 Ti 0.62500000000000 0.87500000000000 0.37500000000000 47.867 > 1 5 Ti 0.12500000000000 0.37500000000000 0.87500000000000 47.867 > 1 6 Ti 0.62500000000000 0.37500000000000 0.87500000000000 47.867 > 1 7 Ti 0.12500000000000 0.87500000000000 0.87500000000000 47.867 > 1 8 Ti 0.62500000000000 0.87500000000000 0.87500000000000 47.867 > 1 9 Ti 0.12500000000000 0.12500000000000 0.12500000000000 47.867 > 1 10 Ti 0.62500000000000 0.12500000000000 0.12500000000000 47.867 > 1 11 Ti 0.12500000000000 0.62500000000000 0.12500000000000 47.867 > 1 12 Ti 0.62500000000000 0.62500000000000 0.12500000000000 47.867 > 1 13 Ti 0.12500000000000 0.12500000000000 0.62500000000000 47.867 > 1 14 Ti 0.62500000000000 0.12500000000000 0.62500000000000 47.867 > 1 15 Ti 0.12500000000000 0.62500000000000 0.62500000000000 47.867 > 1 16 Ti 0.62500000000000 0.62500000000000 0.62500000000000 47.867 > 1 17 Ti 0.37500000000000 0.37500000000000 0.12500000000000 47.867 > 1 18 Ti 0.87500000000000 0.37500000000000 0.12500000000000 47.867 > 1 19 Ti 0.37500000000000 0.87500000000000 0.12500000000000 47.867 > 1 20 Ti 0.87500000000000 0.87500000000000 0.12500000000000 47.867 > 1 21 Ti 0.37500000000000 0.37500000000000 0.62500000000000 47.867 > 1 22 Ti 0.87500000000000 0.37500000000000 0.62500000000000 47.867 > 1 23 Ti 0.37500000000000 0.87500000000000 0.62500000000000 47.867 > 1 24 Ti 0.87500000000000 0.87500000000000 0.62500000000000 47.867 > 1 25 Ti 0.37500000000000 0.12500000000000 0.37500000000000 47.867 > 1 26 Ti 0.87500000000000 0.12500000000000 0.37500000000000 47.867 > 1 27 Ti 0.37500000000000 0.62500000000000 0.37500000000000 47.867 > 1 28 Ti 0.87500000000000 0.62500000000000 0.37500000000000 47.867 > 1 29 Ti 0.37500000000000 0.12500000000000 0.87500000000000 47.867 > 1 30 Ti 0.87500000000000 0.12500000000000 0.87500000000000 47.867 > 1 31 Ti 0.37500000000000 0.62500000000000 0.87500000000000 47.867 > 1 32 Ti 0.87500000000000 0.62500000000000 0.87500000000000 47.867 > 1 33 Sn 0.12500000000000 0.12500000000000 0.37500000000000 118.710 > 33 34 Sn 0.62500000000000 0.12500000000000 0.37500000000000 118.710 > 33 35 Sn 0.12500000000000 0.62500000000000 0.37500000000000 118.710 > 33 36 Sn 0.62500000000000 0.62500000000000 0.37500000000000 118.710 > 33 37 Sn 0.12500000000000 0.12500000000000 0.87500000000000 118.710 > 33 38 Sn 0.62500000000000 0.12500000000000 0.87500000000000 118.710 > 33 39 Sn 0.12500000000000 0.62500000000000 0.87500000000000 118.710 > 33 40 Sn 0.62500000000000 0.62500000000000 0.87500000000000 118.710 > 33 41 Sn 0.12500000000000 0.37500000000000 0.12500000000000 118.710 > 33 42 Sn 0.62500000000000 0.37500000000000 0.12500000000000 118.710 > 33 43 Sn 0.12500000000000 0.87500000000000 0.12500000000000 118.710 > 33 44 Sn 0.62500000000000 0.87500000000000 0.12500000000000 118.710 > 33 45 Sn 0.12500000000000 0.37500000000000 0.62500000000000 118.710 > 33 46 Sn 0.62500000000000 0.37500000000000 0.62500000000000 118.710 > 33 47 Sn 0.12500000000000 0.87500000000000 0.62500000000000 118.710 > 33 48 Sn 0.62500000000000 0.87500000000000 0.62500000000000 118.710 > 33 49 Sn 0.37500000000000 0.12500000000000 0.12500000000000 118.710 > 33 50 Sn 0.87500000000000 0.12500000000000 0.12500000000000 118.710 > 33 51 Sn 0.37500000000000 0.62500000000000 0.12500000000000 118.710 > 33 52 Sn 0.87500000000000 0.62500000000000 0.12500000000000 118.710 > 33 53 Sn 0.37500000000000 0.12500000000000 0.62500000000000 118.710 > 33 54 Sn 0.87500000000000 0.12500000000000 0.62500000000000 118.710 > 33 55 Sn 0.37500000000000 0.62500000000000 0.62500000000000 118.710 > 33 56 Sn 0.87500000000000 0.62500000000000 0.62500000000000 118.710 > 33 57 Sn 0.37500000000000 0.37500000000000 0.37500000000000 118.710 > 33 58 Sn 0.87500000000000 0.37500000000000 0.37500000000000 118.710 > 33 59 Sn 0.37500000000000 0.87500000000000 0.37500000000000 118.710 > 33 60 Sn 0.87500000000000 0.87500000000000 0.37500000000000 118.710 > 33 61 Sn 0.37500000000000 0.37500000000000 0.87500000000000 118.710 > 33 62 Sn 0.87500000000000 0.37500000000000 0.87500000000000 118.710 > 33 63 Sn 0.37500000000000 0.87500000000000 0.87500000000000 118.710 > 33 64 Sn 0.87500000000000 0.87500000000000 0.87500000000000 118.710 > 33 65 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 65 66 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 65 67 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 65 68 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 65 69 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 65 70 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 65 71 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 65 72 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 65 73 Pd 0.25000000000000 0.25000000000000 0.25000000000000 106.420 > 65 74 Pd 0.75000000000000 0.25000000000000 0.25000000000000 106.420 > 65 75 Pd 0.25000000000000 0.75000000000000 0.25000000000000 106.420 > 65 76 Pd 0.75000000000000 0.75000000000000 0.25000000000000 106.420 > 65 77 Pd 0.25000000000000 0.25000000000000 0.75000000000000 106.420 > 65 78 Pd 0.75000000000000 0.25000000000000 0.75000000000000 106.420 > 65 79 Pd 0.25000000000000 0.75000000000000 0.75000000000000 106.420 > 65 80 Pd 0.75000000000000 0.75000000000000 0.75000000000000 106.420 > 65 81 Pd 0.00000000000000 0.00000000000000 0.25000000000000 106.420 > 65 82 Pd 0.50000000000000 0.00000000000000 0.25000000000000 106.420 > 65 83 Pd 0.00000000000000 0.50000000000000 0.25000000000000 106.420 > 65 84 Pd 0.50000000000000 0.50000000000000 0.25000000000000 106.420 > 65 85 Pd 0.00000000000000 0.00000000000000 0.75000000000000 106.420 > 65 86 Pd 0.50000000000000 0.00000000000000 0.75000000000000 106.420 > 65 87 Pd 0.00000000000000 0.50000000000000 0.75000000000000 106.420 > 65 88 Pd 0.50000000000000 0.50000000000000 0.75000000000000 106.420 > 65 89 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 65 90 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 65 91 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 65 92 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 65 93 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 65 94 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 65 95 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 65 96 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 23.1922297 0.0000000 0.0000000 0.0000000 23.1922297 0.0000000 0.0000000 0.0000000 23.1922297-------------------------- Born effective charges -------------------------- 1 Ti 2.6665616 0.0000000 0.0000000 0.0000000 2.6665616 0.0000000 0.0000000 0.0000000 2.6665616 2 Sn 1.0901508 0.0000000 0.0000000 0.0000000 1.0901508 0.0000000 0.0000000 0.0000000 1.0901508 3 Pd -3.7567123 0.0000000 0.0000000 0.0000000 -3.7567123 0.0000000 0.0000000 0.0000000 -3.7567123----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000002 (xyz) -0.00000002 (xyz) -0.00000002 (xyz)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 ... [ 14 14 14 ]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: 1.08, Number of G-points: 307, Lambda: 0.54Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/104) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 104Calculating 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 5.867 ( 0.000 -0.000 0.000) 0.000 5.867 ( 0.000 0.000 0.000) 0.000 5.867 ( -0.000 0.000 -0.000) 0.000 6.705 ( 0.000 -0.000 0.000) 0.000 6.705 ( -0.000 -0.000 0.000) 0.000 6.705 ( 0.000 -0.000 0.000) 0.000======================= Grid point 1 (2/104) =======================q-point: ( 0.07 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.482 ( -13.768 13.768 13.768) 23.846 0.482 ( -13.768 13.768 13.768) 23.846 1.073 ( -29.942 29.942 29.942) 51.861 5.858 ( 0.521 -0.521 -0.521) 0.902 5.858 ( 0.521 -0.521 -0.521) 0.902 5.864 ( 1.203 -1.203 -1.203) 2.084 6.707 ( -0.147 0.147 0.147) 0.255 6.707 ( -0.147 0.147 0.147) 0.255 7.387 ( -0.514 0.514 0.514) 0.890======================= Grid point 2 (3/104) =======================q-point: ( 0.14 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.963 ( -13.672 13.672 13.672) 23.680 0.963 ( -13.672 13.672 13.672) 23.680 2.073 ( -26.848 26.848 26.848) 46.502 5.804 ( 2.122 -2.122 -2.122) 3.676 5.830 ( 1.065 -1.065 -1.065) 1.845 5.830 ( 1.065 -1.065 -1.065) 1.845 6.715 ( -0.298 0.298 0.298) 0.516 6.715 ( -0.298 0.298 0.298) 0.516 7.414 ( -0.992 0.992 0.992) 1.718======================= Grid point 3 (4/104) =======================q-point: ( 0.21 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.433 ( -13.074 13.074 13.074) 22.645 1.433 ( -13.074 13.074 13.074) 22.645 2.928 ( -21.640 21.640 21.640) 37.482 5.726 ( 2.106 -2.106 -2.106) 3.647 5.783 ( 1.594 -1.594 -1.594) 2.760 5.783 ( 1.594 -1.594 -1.594) 2.760 6.728 ( -0.407 0.407 0.407) 0.705 6.728 ( -0.407 0.407 0.407) 0.705 7.454 ( -1.254 1.254 1.254) 2.173======================= Grid point 4 (5/104) =======================q-point: ( 0.29 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.868 ( -11.576 11.576 11.576) 20.051 1.868 ( -11.576 11.576 11.576) 20.051 3.565 ( -14.445 14.445 14.445) 25.019 5.676 ( 0.456 -0.456 -0.456) 0.789 5.720 ( 1.971 -1.971 -1.971) 3.414 5.720 ( 1.971 -1.971 -1.971) 3.414 6.743 ( -0.420 0.420 0.420) 0.728 6.743 ( -0.420 0.420 0.420) 0.728 7.497 ( -1.151 1.151 1.151) 1.994======================= Grid point 5 (6/104) =======================q-point: ( 0.36 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.230 ( -8.885 8.885 8.885) 15.389 2.230 ( -8.885 8.885 8.885) 15.389 3.934 ( -6.859 6.859 6.859) 11.880 5.650 ( 1.951 -1.951 -1.951) 3.379 5.650 ( 1.951 -1.951 -1.951) 3.379 5.704 ( -1.918 1.918 1.918) 3.321 6.756 ( -0.332 0.332 0.332) 0.574 6.756 ( -0.332 0.332 0.332) 0.574 7.531 ( -0.764 0.764 0.764) 1.323======================= Grid point 6 (7/104) =======================q-point: ( 0.43 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.475 ( -4.907 4.907 4.907) 8.500 2.475 ( -4.907 4.907 4.907) 8.500 4.079 ( -2.010 2.010 2.010) 3.482 5.591 ( 1.273 -1.273 -1.273) 2.205 5.591 ( 1.273 -1.273 -1.273) 2.205 5.784 ( -2.162 2.162 2.162) 3.745 6.765 ( -0.178 0.178 0.178) 0.308 6.765 ( -0.178 0.178 0.178) 0.308 7.550 ( -0.334 0.334 0.334) 0.578======================= Grid point 7 (8/104) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.563 ( -0.000 0.000 0.000) 0.000 2.563 ( -0.000 0.000 0.000) 0.000 4.109 ( -0.000 0.000 0.000) 0.000 5.568 ( -0.000 0.000 0.000) 0.000 5.568 ( -0.000 0.000 0.000) 0.000 5.826 ( -0.000 0.000 0.000) 0.000 6.768 ( -0.000 0.000 0.000) 0.000 6.768 ( -0.000 0.000 0.000) 0.000 7.556 ( -0.000 0.000 0.000) 0.000======================= Grid point 16 (9/104) =======================q-point: ( 0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.648 ( -0.000 0.000 27.114) 27.114 0.648 ( -0.000 0.000 27.114) 27.114 1.142 ( -0.000 0.000 48.232) 48.232 5.815 ( 0.000 -0.000 -5.985) 5.985 5.853 ( 0.000 -0.000 -1.244) 1.244 5.853 ( 0.000 -0.000 -1.244) 1.244 6.746 ( -0.000 0.000 3.394) 3.394 6.746 ( -0.000 0.000 3.394) 3.394 7.358 ( 0.000 -0.000 -1.563) 1.563======================= Grid point 17 (10/104) =======================q-point: ( 0.14 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.957 ( -2.285 2.285 25.184) 25.390 1.021 ( -5.240 5.240 24.306) 25.410 1.933 ( -17.437 17.437 39.971) 46.966 5.722 ( 0.116 -0.116 -8.719) 8.720 5.830 ( 0.387 -0.387 -1.861) 1.940 5.857 ( -0.948 0.948 -1.524) 2.030 6.743 ( 3.028 -3.028 3.880) 5.778 6.784 ( 0.789 -0.789 4.682) 4.813 7.372 ( -2.256 2.256 -1.350) 3.464======================= Grid point 18 (11/104) =======================q-point: ( 0.21 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.344 ( -7.352 7.352 20.784) 23.240 1.436 ( -7.309 7.309 20.894) 23.310 2.771 ( -17.650 17.650 31.161) 39.926 5.615 ( -0.860 0.860 -10.826) 10.894 5.791 ( 0.801 -0.801 -2.358) 2.616 5.850 ( 0.620 -0.620 -0.311) 0.930 6.718 ( 2.107 -2.107 2.455) 3.861 6.816 ( 1.529 -1.529 5.327) 5.749 7.420 ( -2.387 2.387 -0.152) 3.380======================= Grid point 19 (12/104) =======================q-point: ( 0.29 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.762 ( -9.063 9.063 17.150) 21.411 1.838 ( -7.786 7.786 17.301) 20.508 3.446 ( -13.213 13.213 21.531) 28.509 5.520 ( -2.328 2.328 -11.426) 11.890 5.738 ( 1.247 -1.247 -2.717) 3.239 5.828 ( 1.752 -1.752 1.936) 3.145 6.707 ( 0.581 -0.581 1.105) 1.377 6.835 ( 2.085 -2.085 5.192) 5.972 7.474 ( -1.889 1.889 0.700) 2.762======================= Grid point 20 (13/104) =======================q-point: ( 0.36 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.147 ( -8.061 8.061 13.741) 17.854 2.190 ( -6.835 6.835 13.246) 16.398 3.873 ( -7.008 7.008 11.177) 14.939 5.460 ( -3.758 3.758 -11.183) 12.382 5.672 ( 1.530 -1.530 -2.895) 3.614 5.831 ( 1.461 -1.461 5.599) 5.968 6.715 ( -0.439 0.439 0.547) 0.828 6.839 ( 2.369 -2.369 4.307) 5.456 7.520 ( -1.159 1.159 0.932) 1.886======================= Grid point 21 (14/104) =======================q-point: ( 0.43 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.440 ( -4.911 4.911 9.766) 11.983 2.452 ( -4.331 4.331 8.607) 10.563 4.058 ( -2.363 2.363 3.571) 4.891 5.426 ( -4.231 4.231 -10.811) 12.357 5.604 ( 1.261 -1.261 -2.771) 3.295 5.889 ( 0.990 -0.990 8.421) 8.537 6.738 ( -0.777 0.777 0.724) 1.316 6.826 ( 2.324 -2.324 2.890) 4.377 7.549 ( -0.450 0.450 0.793) 1.017======================= Grid point 22 (15/104) =======================q-point: ( 0.50 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.579 ( -0.332 0.332 3.471) 3.503 2.590 ( -0.296 0.296 5.101) 5.118 4.106 ( -0.415 0.415 0.380) 0.699 5.410 ( -4.831 4.831 -9.776) 11.927 5.556 ( 0.148 -0.148 -2.231) 2.241 5.950 ( 2.630 -2.630 8.133) 8.943 6.766 ( -0.602 0.602 1.406) 1.643 6.799 ( 1.976 -1.976 1.269) 3.069 7.561 ( 0.073 -0.073 0.545) 0.554======================= Grid point 23 (16/104) =======================q-point: (-0.43 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.542 ( 4.467 -4.467 -1.692) 6.540 2.571 ( 4.727 -4.727 0.645) 6.716 4.098 ( 0.999 -0.999 -0.926) 1.689 5.425 ( -5.573 5.573 -8.606) 11.669 5.551 ( -1.500 1.500 -1.397) 2.540 5.945 ( 5.103 -5.103 6.545) 9.743 6.765 ( 1.429 -1.429 -0.237) 2.035 6.797 ( -0.036 0.036 2.470) 2.471 7.559 ( 0.460 -0.460 0.160) 0.670======================= Grid point 24 (17/104) =======================q-point: (-0.36 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.338 ( 8.884 -8.884 -6.088) 13.961 2.395 ( 9.207 -9.207 -2.325) 13.227 4.014 ( 4.805 -4.805 -3.337) 7.571 5.462 ( -5.621 5.621 -7.734) 11.091 5.591 ( -2.836 2.836 -0.609) 4.056 5.885 ( 5.508 -5.508 5.701) 9.653 6.729 ( 0.812 -0.812 -1.395) 1.807 6.824 ( 0.888 -0.888 3.691) 3.898 7.542 ( 0.832 -0.832 -0.517) 1.285======================= Grid point 25 (18/104) =======================q-point: (-0.29 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.000 ( 12.117 -12.117 -9.009) 19.360 2.102 ( 12.806 -12.806 -3.224) 18.395 3.756 ( 12.424 -12.424 -7.754) 19.205 5.507 ( -5.335 5.335 -6.082) 9.691 5.661 ( -3.305 3.305 -0.056) 4.674 5.846 ( 3.117 -3.117 5.289) 6.885 6.697 ( 0.206 -0.206 -2.044) 2.065 6.839 ( 1.945 -1.945 4.609) 5.367 7.507 ( 1.126 -1.126 -1.370) 2.101======================= Grid point 26 (19/104) =======================q-point: (-0.21 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.579 ( 14.097 -14.097 -9.898) 22.258 1.736 ( 15.562 -15.562 -2.238) 22.122 3.246 ( 21.362 -21.362 -11.568) 32.350 5.576 ( -5.550 5.550 -3.953) 8.787 5.737 ( -2.958 2.958 0.260) 4.192 5.856 ( 1.043 -1.043 4.196) 4.448 6.674 ( -0.347 0.347 -2.059) 2.117 6.839 ( 2.759 -2.759 4.751) 6.148 7.460 ( 1.152 -1.152 -1.957) 2.547======================= Grid point 27 (20/104) =======================q-point: (-0.14 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.129 ( 15.192 -15.192 -7.843) 22.871 1.333 ( 17.532 -17.532 -0.219) 24.795 2.516 ( 28.961 -28.961 -11.136) 42.444 5.668 ( -5.339 5.339 -2.354) 7.909 5.800 ( -2.136 2.136 0.301) 3.035 5.881 ( 0.413 -0.413 2.532) 2.599 6.667 ( -0.774 0.774 -1.357) 1.743 6.821 ( 3.031 -3.031 3.531) 5.553 7.414 ( 0.860 -0.860 -1.674) 2.069======================= Grid point 28 (21/104) =======================q-point: (-0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 427Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.713 ( 15.604 -15.604 -0.000) 22.068 0.912 ( 18.754 -18.754 -0.000) 26.521 1.690 ( 34.245 -34.245 -0.000) 48.429 5.766 ( -4.295 4.295 0.000) 6.074 5.841 ( -1.222 1.222 0.000) 1.728 5.888 ( 0.416 -0.416 -0.000) 0.589 6.679 ( -0.915 0.915 0.000) 1.294 6.776 ( 2.650 -2.650 -0.000) 3.748 7.387 ( 0.470 -0.470 -0.000) 0.665======================= Grid point 31 (22/104) =======================q-point: ( 0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.253 ( -0.000 0.000 24.447) 24.447 1.253 ( -0.000 0.000 24.447) 24.447 2.234 ( -0.000 0.000 44.907) 44.907 5.609 ( 0.000 -0.000 -11.460) 11.460 5.807 ( 0.000 -0.000 -2.638) 2.638 5.807 ( 0.000 -0.000 -2.638) 2.638 6.856 ( -0.000 0.000 5.819) 5.819 6.856 ( -0.000 0.000 5.819) 5.819 7.315 ( 0.000 -0.000 -1.963) 1.963======================= Grid point 32 (23/104) =======================q-point: ( 0.21 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.530 ( -0.739 0.739 23.178) 23.202 1.567 ( -3.242 3.242 22.013) 22.486 2.859 ( -9.207 9.207 38.276) 40.430 5.463 ( -0.170 0.170 -13.113) 13.115 5.770 ( 0.257 -0.257 -3.287) 3.307 5.800 ( -1.949 1.949 -3.212) 4.232 6.860 ( 4.697 -4.697 5.686) 8.745 6.915 ( 1.027 -1.027 6.304) 6.469 7.342 ( -3.349 3.349 -0.937) 4.828======================= Grid point 33 (24/104) =======================q-point: ( 0.29 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.841 ( -3.815 3.815 20.733) 21.423 1.903 ( -4.855 4.855 18.730) 19.949 3.471 ( -8.988 8.988 27.681) 30.460 5.328 ( -1.663 1.663 -13.077) 13.287 5.719 ( 0.531 -0.531 -3.806) 3.880 5.815 ( -2.177 2.177 -2.337) 3.866 6.806 ( 4.561 -4.561 4.678) 7.969 6.952 ( 2.076 -2.076 6.053) 6.727 7.421 ( -3.241 3.241 0.453) 4.606======================= Grid point 34 (25/104) =======================q-point: ( 0.36 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.175 ( -5.309 5.309 17.310) 18.868 2.218 ( -5.012 5.012 14.968) 16.561 3.885 ( -4.814 4.814 15.008) 16.480 5.244 ( -3.295 3.295 -11.237) 12.165 5.657 ( 0.810 -0.810 -4.162) 4.317 5.856 ( -2.444 2.444 0.662) 3.519 6.770 ( 2.835 -2.835 4.089) 5.727 6.958 ( 2.955 -2.955 5.107) 6.599 7.494 ( -2.141 2.141 1.011) 3.193======================= Grid point 35 (26/104) =======================q-point: ( 0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.470 ( -4.201 4.201 13.235) 14.507 2.472 ( -3.647 3.647 10.777) 11.947 4.061 ( -1.350 1.350 4.642) 5.019 5.207 ( -3.733 3.733 -9.723) 11.064 5.587 ( 0.849 -0.849 -4.231) 4.398 5.948 ( -2.717 2.717 4.126) 5.638 6.769 ( 1.391 -1.391 4.067) 4.518 6.934 ( 3.478 -3.478 3.682) 6.145 7.543 ( -1.061 1.061 0.958) 1.780======================= Grid point 36 (27/104) =======================q-point: ( 0.50 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.625 ( -0.667 0.667 6.219) 6.290 2.660 ( -0.798 0.798 8.565) 8.640 4.101 ( -0.355 0.355 0.251) 0.562 5.188 ( -4.108 4.108 -9.034) 10.741 5.525 ( 0.258 -0.258 -3.826) 3.843 6.055 ( -1.147 1.147 5.282) 5.525 6.794 ( 0.669 -0.669 4.128) 4.235 6.885 ( 3.530 -3.530 2.117) 5.422 7.567 ( -0.256 0.256 0.714) 0.801======================= Grid point 37 (28/104) =======================q-point: (-0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.638 ( 3.647 -3.647 1.629) 5.409 2.699 ( 3.691 -3.691 4.006) 6.580 4.102 ( 0.066 -0.066 -0.580) 0.587 5.195 ( -5.170 5.170 -8.071) 10.890 5.494 ( -1.093 1.093 -2.911) 3.296 6.104 ( 2.161 -2.161 4.647) 5.562 6.823 ( 3.148 -3.148 0.736) 4.513 6.832 ( 0.190 -0.190 4.007) 4.016 7.573 ( 0.353 -0.353 0.395) 0.637======================= Grid point 38 (29/104) =======================q-point: (-0.36 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.493 ( 8.327 -8.327 -2.189) 11.978 2.589 ( 7.886 -7.886 0.818) 11.182 4.071 ( 2.221 -2.221 -1.189) 3.359 5.240 ( -5.906 5.906 -6.651) 10.676 5.511 ( -2.670 2.670 -1.787) 4.178 6.064 ( 4.914 -4.914 3.456) 7.762 6.759 ( 2.491 -2.491 -0.255) 3.532 6.878 ( -0.036 0.036 4.097) 4.097 7.559 ( 0.954 -0.954 -0.197) 1.364======================= Grid point 39 (30/104) =======================q-point: (-0.29 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.211 ( 12.243 -12.243 -4.261) 17.831 2.365 ( 11.213 -11.213 -0.451) 15.864 3.937 ( 7.965 -7.965 -2.840) 11.616 5.312 ( -5.893 5.893 -4.636) 9.536 5.572 ( -3.700 3.700 -0.833) 5.298 5.980 ( 4.638 -4.638 2.449) 7.001 6.703 ( 1.708 -1.708 -0.759) 2.532 6.922 ( 0.533 -0.533 4.101) 4.170 7.523 ( 1.467 -1.467 -0.980) 2.294======================= Grid point 40 (31/104) =======================q-point: (-0.21 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.843 ( 14.821 -14.821 -3.789) 21.300 2.067 ( 13.727 -13.727 -0.317) 19.415 3.612 ( 16.672 -16.672 -3.675) 23.863 5.407 ( -5.714 5.714 -2.268) 8.393 5.656 ( -3.848 3.848 -0.210) 5.446 5.923 ( 2.191 -2.191 1.510) 3.447 6.664 ( 0.863 -0.863 -0.705) 1.409 6.940 ( 1.630 -1.630 2.995) 3.780 7.472 ( 1.622 -1.622 -1.205) 2.591======================= Grid point 41 (32/104) =======================q-point: (-0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 428Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.455 ( 15.928 -15.928 -0.000) 22.525 1.721 ( 15.696 -15.696 -0.000) 22.198 3.096 ( 24.754 -24.754 -0.000) 35.008 5.526 ( -5.592 5.592 0.000) 7.908 5.739 ( -3.213 3.213 0.000) 4.544 5.904 ( 0.542 -0.542 -0.000) 0.767 6.650 ( -0.016 0.016 0.000) 0.023 6.909 ( 2.596 -2.596 -0.000) 3.672 7.429 ( 1.333 -1.333 -0.000) 1.885======================= Grid point 46 (33/104) =======================q-point: ( 0.21 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.782 ( -0.000 0.000 20.811) 20.811 1.782 ( -0.000 0.000 20.811) 20.811 3.213 ( -0.000 0.000 38.213) 38.213 5.299 ( 0.000 -0.000 -14.385) 14.385 5.730 ( 0.000 -0.000 -3.993) 3.993 5.730 ( 0.000 -0.000 -3.993) 3.993 7.004 ( -0.000 0.000 6.610) 6.610 7.004 ( -0.000 0.000 6.610) 6.610 7.276 ( 0.000 -0.000 -1.226) 1.226======================= Grid point 47 (34/104) =======================q-point: ( 0.29 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.025 ( -1.108 1.108 19.124) 19.188 2.039 ( -2.161 2.161 18.361) 18.613 3.669 ( -3.308 3.308 29.699) 30.065 5.144 ( -0.889 0.889 -12.878) 12.939 5.678 ( 0.173 -0.173 -4.508) 4.515 5.712 ( -2.570 2.570 -4.204) 5.557 6.993 ( 5.612 -5.612 5.431) 9.617 7.065 ( 1.302 -1.302 6.243) 6.508 7.336 ( -4.310 4.310 0.469) 6.113======================= Grid point 48 (35/104) =======================q-point: ( 0.36 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.284 ( -2.918 2.918 16.925) 17.421 2.300 ( -3.138 3.138 15.209) 15.844 3.995 ( -1.373 1.373 15.139) 15.263 5.060 ( -2.394 2.394 -7.947) 8.638 5.617 ( 0.375 -0.375 -4.836) 4.865 5.754 ( -4.595 4.595 -2.607) 7.002 6.924 ( 5.082 -5.082 5.364) 8.968 7.087 ( 2.641 -2.641 5.271) 6.460 7.441 ( -3.463 3.463 1.075) 5.014======================= Grid point 49 (36/104) =======================q-point: ( 0.43 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.529 ( -2.798 2.798 11.599) 12.256 2.542 ( -3.396 3.396 13.726) 14.542 4.097 ( 0.370 -0.370 2.553) 2.606 5.048 ( -2.122 2.122 -4.632) 5.520 5.549 ( 0.528 -0.528 -4.886) 4.943 5.866 ( -5.904 5.904 0.238) 8.353 6.892 ( 3.506 -3.506 6.218) 7.953 7.065 ( 3.749 -3.749 3.894) 6.578 7.517 ( -2.107 2.107 0.765) 3.077======================= Grid point 50 (37/104) =======================q-point: ( 0.50 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.689 ( -0.969 0.969 7.678) 7.799 2.741 ( -1.554 1.554 9.653) 9.900 4.089 ( -0.143 0.143 -1.774) 1.786 5.034 ( -1.554 1.554 -4.877) 5.349 5.483 ( 0.334 -0.334 -4.471) 4.496 6.014 ( -5.356 5.356 1.504) 7.722 6.899 ( 2.575 -2.575 6.646) 7.579 7.006 ( 4.366 -4.366 2.426) 6.634 7.559 ( -1.073 1.073 0.325) 1.552======================= Grid point 51 (38/104) =======================q-point: (-0.43 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.742 ( 2.355 -2.355 3.738) 5.007 2.824 ( 2.097 -2.097 5.317) 6.087 4.082 ( -0.920 0.920 -1.498) 1.984 5.021 ( -2.640 2.640 -5.133) 6.347 5.437 ( -0.530 0.530 -3.464) 3.544 6.132 ( -2.869 2.869 1.594) 4.359 6.916 ( 2.199 -2.199 5.640) 6.440 6.923 ( 4.373 -4.373 1.171) 6.294 7.578 ( -0.325 0.325 0.116) 0.474======================= Grid point 53 (39/104) =======================q-point: (-0.36 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.661 ( 6.609 -6.609 0.502) 9.360 2.770 ( 5.985 -5.985 1.997) 8.696 4.087 ( -0.107 0.107 -0.588) 0.607 5.048 ( -4.552 4.552 -4.327) 7.756 5.432 ( -1.952 1.952 -2.079) 3.457 6.171 ( 1.241 -1.241 1.410) 2.251 6.835 ( 3.859 -3.859 0.307) 5.466 6.932 ( 1.024 -1.024 3.867) 4.129 7.576 ( 0.510 -0.510 -0.060) 0.723======================= Grid point 54 (40/104) =======================q-point: (-0.29 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.453 ( 10.679 -10.679 -1.005) 15.136 2.604 ( 9.153 -9.153 0.367) 12.950 4.050 ( 3.254 -3.254 -0.543) 4.634 5.131 ( -5.817 5.817 -2.424) 8.576 5.478 ( -3.301 3.301 -0.810) 4.737 6.112 ( 4.507 -4.507 0.843) 6.429 6.755 ( 3.023 -3.023 -0.100) 4.276 6.960 ( -0.212 0.212 2.204) 2.224 7.551 ( 1.425 -1.425 -0.307) 2.039======================= Grid point 55 (41/104) =======================q-point: (-0.21 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 427Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.158 ( 13.588 -13.588 -0.000) 19.216 2.362 ( 11.612 -11.612 -0.000) 16.422 3.901 ( 9.456 -9.456 -0.000) 13.372 5.257 ( -5.995 5.995 0.000) 8.479 5.561 ( -3.998 3.998 0.000) 5.654 6.007 ( 4.313 -4.313 -0.000) 6.100 6.695 ( 2.011 -2.011 -0.000) 2.844 6.978 ( 0.149 -0.149 -0.000) 0.211 7.508 ( 1.900 -1.900 -0.000) 2.687======================= Grid point 62 (42/104) =======================q-point: ( 0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.221 ( -0.000 0.000 16.694) 16.694 2.221 ( -0.000 0.000 16.694) 16.694 3.955 ( -0.000 0.000 22.711) 22.711 5.004 ( 0.000 -0.000 -8.067) 8.067 5.625 ( 0.000 -0.000 -4.888) 4.888 5.625 ( 0.000 -0.000 -4.888) 4.888 7.152 ( -0.000 0.000 5.829) 5.829 7.152 ( -0.000 0.000 5.829) 5.829 7.261 ( 0.000 -0.000 -0.011) 0.011======================= Grid point 63 (43/104) =======================q-point: ( 0.36 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.419 ( -1.405 1.405 14.580) 14.715 2.420 ( -1.414 1.414 14.149) 14.290 4.126 ( 0.565 -0.565 6.350) 6.400 4.981 ( -0.698 0.698 2.095) 2.315 5.565 ( 0.156 -0.156 -4.997) 5.002 5.612 ( -3.705 3.705 -4.104) 6.656 7.109 ( 5.398 -5.398 4.548) 8.887 7.197 ( 1.581 -1.581 4.902) 5.388 7.360 ( -4.504 4.504 1.380) 6.517======================= Grid point 64 (44/104) =======================q-point: ( 0.43 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.608 ( -1.871 1.871 11.026) 11.340 2.624 ( -2.576 2.576 12.025) 12.565 4.109 ( 0.841 -0.841 -3.919) 4.096 5.028 ( 0.927 -0.927 4.028) 4.236 5.502 ( 0.337 -0.337 -4.802) 4.826 5.706 ( -6.742 6.742 -1.287) 9.622 7.056 ( 4.146 -4.146 5.841) 8.276 7.191 ( 3.147 -3.147 3.631) 5.744 7.462 ( -3.157 3.157 0.528) 4.495======================= Grid point 65 (45/104) =======================q-point: ( 0.50 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.754 ( -1.145 1.145 7.566) 7.738 2.805 ( -2.225 2.225 8.691) 9.243 4.043 ( -0.365 0.365 -5.224) 5.249 5.017 ( 2.082 -2.082 0.783) 3.047 5.440 ( 0.384 -0.384 -4.168) 4.203 5.868 ( -7.238 7.238 -0.058) 10.236 7.048 ( 3.110 -3.110 6.753) 8.059 7.137 ( 4.354 -4.354 2.286) 6.568 7.522 ( -2.053 2.053 -0.371) 2.927======================= Grid point 66 (46/104) =======================q-point: ( 0.57 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.827 ( 0.924 -0.924 4.093) 4.297 2.912 ( 0.176 -0.176 4.879) 4.886 4.020 ( -1.942 1.942 -3.132) 4.166 4.969 ( 1.368 -1.368 -1.229) 2.292 5.392 ( -0.007 0.007 -2.981) 2.981 6.027 ( -6.247 6.247 -0.016) 8.834 7.047 ( 4.924 -4.924 1.141) 7.057 7.050 ( 3.229 -3.229 5.520) 7.164 7.556 ( -1.376 1.376 -0.534) 2.017======================= Grid point 67 (47/104) =======================q-point: (-0.36 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.800 ( 4.140 -4.140 1.258) 5.989 2.906 ( 3.582 -3.582 1.695) 5.342 4.050 ( -2.206 2.206 -0.871) 3.239 4.945 ( -1.123 1.123 -1.497) 2.183 5.377 ( -0.987 0.987 -1.419) 1.991 6.148 ( -3.673 3.673 0.158) 5.197 6.941 ( 4.789 -4.789 0.361) 6.783 7.021 ( 3.134 -3.134 2.688) 5.184 7.575 ( -0.576 0.576 -0.192) 0.836======================= Grid point 68 (48/104) =======================q-point: (-0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 428Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.666 ( 7.732 -7.732 -0.000) 10.934 2.793 ( 6.673 -6.673 -0.000) 9.438 4.079 ( -0.280 0.280 0.000) 0.395 4.998 ( -4.139 4.139 0.000) 5.854 5.407 ( -2.264 2.264 0.000) 3.202 6.185 ( 0.878 -0.878 -0.000) 1.242 6.838 ( 4.089 -4.089 -0.000) 5.783 6.982 ( 1.312 -1.312 -0.000) 1.855 7.574 ( 0.565 -0.565 -0.000) 0.799======================= Grid point 77 (49/104) =======================q-point: ( 0.36 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.558 ( -0.000 0.000 12.051) 12.051 2.558 ( -0.000 0.000 12.051) 12.051 4.135 ( 0.000 -0.000 -5.132) 5.132 5.073 ( -0.000 0.000 12.167) 12.167 5.509 ( 0.000 -0.000 -4.749) 4.749 5.509 ( 0.000 -0.000 -4.749) 4.749 7.269 ( -0.000 0.000 4.099) 4.099 7.269 ( -0.000 0.000 4.099) 4.099 7.274 ( -0.000 0.000 1.042) 1.042======================= Grid point 78 (50/104) =======================q-point: ( 0.43 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.694 ( -0.908 0.908 9.216) 9.305 2.701 ( -1.475 1.475 9.422) 9.650 4.047 ( 0.252 -0.252 -8.008) 8.016 5.167 ( 3.686 -3.686 8.804) 10.232 5.455 ( 0.192 -0.192 -4.138) 4.147 5.540 ( -5.862 5.862 -1.489) 8.423 7.208 ( 3.768 -3.768 3.923) 6.617 7.290 ( 1.818 -1.818 2.988) 3.942 7.389 ( -3.553 3.553 0.804) 5.089======================= Grid point 79 (51/104) =======================q-point: ( 0.50 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.808 ( -1.063 1.063 5.962) 6.148 2.840 ( -2.281 2.281 6.383) 7.152 3.962 ( -0.451 0.451 -6.153) 6.186 5.128 ( 4.759 -4.759 3.132) 7.423 5.406 ( 0.368 -0.368 -3.126) 3.169 5.697 ( -7.182 7.182 0.283) 10.160 7.187 ( 2.706 -2.706 4.988) 6.287 7.255 ( 3.503 -3.503 1.786) 5.266 7.459 ( -2.619 2.619 -0.761) 3.781======================= Grid point 80 (52/104) =======================q-point: ( 0.57 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.875 ( -0.231 0.231 2.682) 2.702 2.943 ( -1.494 1.494 2.987) 3.659 3.935 ( -1.859 1.859 -2.829) 3.862 5.039 ( 4.392 -4.392 0.655) 6.246 5.368 ( 0.326 -0.326 -1.681) 1.743 5.865 ( -7.147 7.147 -0.110) 10.108 7.172 ( 4.679 -4.679 0.736) 6.658 7.177 ( 2.882 -2.882 3.459) 5.346 7.504 ( -2.230 2.230 -0.844) 3.265======================= Grid point 81 (53/104) =======================q-point: (-0.36 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 427Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.876 ( 1.625 -1.625 -0.000) 2.298 2.969 ( 0.840 -0.840 -0.000) 1.188 3.979 ( -2.952 2.952 0.000) 4.174 4.957 ( 2.499 -2.499 -0.000) 3.534 5.355 ( -0.134 0.134 0.000) 0.189 6.025 ( -6.419 6.419 0.000) 9.078 7.060 ( 5.112 -5.112 -0.000) 7.229 7.121 ( 3.615 -3.615 -0.000) 5.112 7.546 ( -1.692 1.692 0.000) 2.393======================= Grid point 92 (54/104) =======================q-point: ( 0.43 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.777 ( -0.000 0.000 6.490) 6.490 2.777 ( -0.000 0.000 6.490) 6.490 3.957 ( 0.000 -0.000 -7.127) 7.127 5.353 ( -0.000 0.000 9.300) 9.300 5.415 ( 0.000 -0.000 -3.054) 3.054 5.415 ( 0.000 -0.000 -3.054) 3.054 7.302 ( -0.000 0.000 1.143) 1.143 7.341 ( -0.000 0.000 2.054) 2.054 7.341 ( -0.000 0.000 2.054) 2.054======================= Grid point 93 (55/104) =======================q-point: ( 0.50 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.842 ( -0.651 0.651 3.258) 3.386 2.852 ( -1.463 1.463 3.322) 3.914 3.893 ( -0.233 0.233 -3.840) 3.854 5.280 ( 5.396 -5.396 1.408) 7.760 5.385 ( 0.234 -0.234 -1.649) 1.681 5.551 ( -6.049 6.049 1.370) 8.664 7.283 ( 1.828 -1.828 2.091) 3.326 7.336 ( 1.955 -1.955 0.987) 2.935 7.394 ( -2.179 2.179 -0.206) 3.089======================= Grid point 94 (56/104) =======================q-point: (-0.43 -0.57 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 428Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.879 ( -0.784 0.784 0.000) 1.108 2.916 ( -2.145 2.145 0.000) 3.033 3.884 ( -0.948 0.948 0.000) 1.340 5.162 ( 5.373 -5.373 -0.000) 7.599 5.367 ( 0.391 -0.391 -0.000) 0.552 5.703 ( -6.607 6.607 0.000) 9.343 7.256 ( 2.051 -2.051 -0.000) 2.900 7.275 ( 3.631 -3.631 -0.000) 5.134 7.442 ( -2.360 2.360 0.000) 3.338======================= Grid point 110 (57/104) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.853 ( -0.000 0.000 0.000) 0.000 2.853 ( -0.000 0.000 0.000) 0.000 3.867 ( -0.000 0.000 0.000) 0.000 5.378 ( -0.000 0.000 0.000) 0.000 5.378 ( -0.000 0.000 0.000) 0.000 5.464 ( -0.000 0.000 0.000) 0.000 7.317 ( -0.000 0.000 0.000) 0.000 7.365 ( -0.000 0.000 0.000) 0.000 7.365 ( -0.000 0.000 0.000) 0.000======================= Grid point 236 (58/104) =======================q-point: ( 0.21 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.230 ( -0.000 2.335 24.566) 24.677 1.395 ( -0.000 11.224 21.269) 24.049 2.535 ( -0.000 21.601 36.697) 42.582 5.595 ( 0.000 -1.264 -10.371) 10.448 5.795 ( 0.000 -1.303 -2.641) 2.945 5.860 ( -0.000 3.140 -2.317) 3.902 6.734 ( 0.000 -6.804 4.591) 8.208 6.868 ( -0.000 1.069 5.070) 5.182 7.378 ( -0.000 3.255 -0.784) 3.348======================= Grid point 237 (59/104) =======================q-point: ( 0.29 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.582 ( -4.688 6.419 21.417) 22.844 1.762 ( -0.430 11.687 18.401) 21.803 3.199 ( -6.395 17.705 28.449) 34.113 5.465 ( -1.554 -0.352 -11.418) 11.529 5.740 ( -0.186 -2.547 -2.974) 3.920 5.867 ( 0.853 2.891 -1.523) 3.377 6.711 ( -0.054 -5.227 3.761) 6.440 6.917 ( 3.225 0.568 5.025) 5.998 7.424 ( -1.832 2.803 0.343) 3.366======================= Grid point 238 (60/104) =======================q-point: ( 0.36 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.965 ( -6.342 8.046 17.698) 20.450 2.103 ( -1.435 10.725 15.339) 18.772 3.714 ( -5.820 10.735 17.802) 21.587 5.364 ( -3.529 0.712 -11.160) 11.726 5.671 ( -0.530 -3.794 -3.135) 4.950 5.883 ( 1.748 3.562 1.150) 4.131 6.706 ( -0.360 -2.521 2.771) 3.763 6.927 ( 4.409 -0.579 4.446) 6.289 7.484 ( -1.843 2.051 1.022) 2.941======================= Grid point 239 (61/104) =======================q-point: ( 0.43 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.309 ( -5.333 6.969 13.497) 16.098 2.393 ( -1.302 8.581 11.840) 14.681 3.994 ( -2.832 4.213 7.494) 9.052 5.302 ( -5.354 0.738 -10.195) 11.539 5.596 ( -1.117 -4.120 -3.196) 5.333 5.944 ( 2.368 4.921 4.663) 7.181 6.724 ( -0.479 -0.286 2.174) 2.244 6.907 ( 4.402 -1.779 3.569) 5.940 7.533 ( -0.984 1.300 1.080) 1.955======================= Grid point 240 (62/104) =======================q-point: ( 0.50 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.547 ( -2.057 3.846 8.373) 9.441 2.597 ( 0.594 5.046 8.066) 9.533 4.089 ( -0.941 0.956 1.559) 2.056 5.263 ( -6.601 0.180 -9.280) 11.390 5.535 ( -1.786 -2.785 -2.940) 4.426 6.032 ( 3.395 3.883 6.122) 8.005 6.756 ( -0.339 0.934 1.619) 1.900 6.871 ( 4.065 -2.141 3.010) 5.493 7.561 ( -0.114 0.609 0.806) 1.016======================= Grid point 241 (63/104) =======================q-point: (-0.43 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 693Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.631 ( 2.803 0.000 2.803) 3.964 2.672 ( 4.088 0.000 4.088) 5.781 4.105 ( -0.272 0.000 -0.272) 0.384 5.247 ( -7.992 0.000 -7.992) 11.302 5.511 ( -2.403 0.000 -2.403) 3.398 6.074 ( 5.098 -0.000 5.098) 7.209 6.779 ( 0.192 0.000 0.192) 0.271 6.847 ( 3.733 0.000 3.733) 5.279 7.570 ( 0.440 0.000 0.440) 0.622======================= Grid point 252 (64/104) =======================q-point: ( 0.29 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.778 ( -0.000 0.975 21.793) 21.814 1.871 ( -0.000 7.211 19.172) 20.483 3.354 ( -0.000 10.688 32.389) 34.107 5.306 ( 0.000 0.663 -13.528) 13.545 5.720 ( 0.000 -1.058 -3.806) 3.951 5.789 ( -0.000 4.456 -3.594) 5.725 6.857 ( 0.000 -8.753 5.530) 10.354 7.002 ( -0.000 -0.220 6.158) 6.162 7.367 ( -0.000 4.808 0.060) 4.809======================= Grid point 253 (65/104) =======================q-point: ( 0.36 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.065 ( -2.855 3.699 19.212) 19.772 2.169 ( -0.460 7.862 16.156) 17.973 3.794 ( -2.364 6.511 21.176) 22.280 5.181 ( -1.619 1.954 -11.623) 11.897 5.656 ( -0.268 -2.043 -4.336) 4.801 5.821 ( -0.750 6.256 -2.103) 6.642 6.816 ( 0.884 -7.193 4.994) 8.802 7.043 ( 3.148 -1.198 5.476) 6.429 7.439 ( -1.982 3.699 0.949) 4.303======================= Grid point 254 (66/104) =======================q-point: ( 0.43 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.360 ( -3.694 4.639 15.461) 16.559 2.436 ( -0.744 7.160 13.009) 14.868 4.031 ( -1.077 1.646 8.396) 8.624 5.120 ( -3.232 2.165 -8.441) 9.294 5.579 ( -0.900 -3.047 -4.760) 5.723 5.909 ( -0.896 8.080 1.024) 8.193 6.795 ( 0.605 -4.651 4.771) 6.690 7.034 ( 4.545 -2.316 4.538) 6.828 7.509 ( -1.713 2.336 1.062) 3.085======================= Grid point 255 (67/104) =======================q-point: ( 0.50 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.594 ( -1.755 3.237 10.334) 10.970 2.649 ( -0.144 4.887 10.078) 11.201 4.091 ( -0.437 -0.101 0.730) 0.857 5.092 ( -3.631 1.314 -6.933) 7.936 5.503 ( -1.862 -3.034 -4.629) 5.839 6.038 ( -0.267 7.771 3.027) 8.344 6.800 ( -0.059 -3.363 4.235) 5.408 6.996 ( 5.311 -2.386 3.947) 7.034 7.555 ( -0.825 1.234 0.715) 1.647======================= Grid point 256 (68/104) =======================q-point: ( 0.57 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.705 ( 2.022 0.400 5.171) 5.567 2.770 ( 2.382 0.706 6.473) 6.934 4.091 ( -0.937 0.027 -1.164) 1.494 5.075 ( -4.365 1.436 -6.338) 7.828 5.452 ( -2.707 -1.451 -3.905) 4.968 6.143 ( 1.368 4.150 3.145) 5.384 6.804 ( -0.737 -3.591 2.261) 4.307 6.958 ( 6.081 -0.552 4.326) 7.483 7.576 ( -0.136 0.353 0.352) 0.516======================= Grid point 257 (69/104) =======================q-point: (-0.36 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.674 ( 6.719 -3.344 1.032) 7.576 2.754 ( 6.164 -3.881 2.705) 7.770 4.091 ( -0.609 0.013 -0.793) 1.000 5.087 ( -5.924 2.062 -5.425) 8.293 5.446 ( -3.416 1.152 -2.816) 4.574 6.162 ( 3.435 -1.700 2.427) 4.537 6.785 ( -0.073 -2.915 0.289) 2.930 6.949 ( 5.499 1.670 4.576) 7.346 7.575 ( 0.406 -0.502 -0.002) 0.646======================= Grid point 258 (70/104) =======================q-point: (-0.29 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.499 ( 11.758 -6.897 -1.735) 13.742 2.611 ( 9.625 -7.448 0.500) 12.181 4.068 ( 2.865 -1.395 -0.760) 3.276 5.133 ( -7.723 1.610 -4.125) 8.902 5.491 ( -3.869 3.581 -1.581) 5.504 6.088 ( 4.291 -6.180 1.415) 7.656 6.749 ( 1.802 -1.229 -0.256) 2.196 6.972 ( 3.905 2.790 3.965) 6.225 7.553 ( 1.001 -1.456 -0.543) 1.849======================= Grid point 259 (71/104) =======================q-point: (-0.21 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.216 ( 16.081 -8.941 -2.229) 18.534 2.380 ( 12.709 -9.714 -0.123) 15.997 3.941 ( 10.814 -5.733 -1.354) 12.314 5.209 ( -9.684 0.419 -2.194) 9.938 5.574 ( -3.754 4.618 -0.560) 5.978 5.979 ( 2.573 -6.684 0.646) 7.191 6.715 ( 2.971 0.947 -0.221) 3.126 7.001 ( 3.591 2.276 2.696) 5.034 7.507 ( 1.377 -2.326 -0.879) 2.842======================= Grid point 260 (72/104) =======================q-point: (-0.14 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.886 ( 19.427 -8.683 -0.000) 21.279 2.092 ( 15.519 -11.061 -0.000) 19.057 3.639 ( 20.835 -12.505 -0.000) 24.299 5.320 ( -11.094 0.090 0.000) 11.094 5.664 ( -3.353 3.942 0.000) 5.175 5.902 ( -0.346 -4.752 -0.000) 4.765 6.701 ( 3.614 3.506 0.000) 5.035 6.991 ( 4.283 0.765 0.000) 4.351 7.455 ( 1.111 -2.806 -0.000) 3.018======================= Grid point 267 (73/104) =======================q-point: ( 0.36 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.235 ( -0.000 1.584 17.288) 17.360 2.279 ( -0.000 4.791 15.653) 16.370 3.976 ( -0.000 1.578 18.521) 18.588 5.029 ( 0.000 1.944 -7.846) 8.083 5.616 ( 0.000 -0.951 -5.036) 5.125 5.702 ( -0.000 6.382 -3.619) 7.337 6.983 ( 0.000 -9.063 5.193) 10.445 7.141 ( -0.000 -1.013 5.497) 5.590 7.381 ( -0.000 5.411 1.059) 5.513======================= Grid point 268 (74/104) =======================q-point: ( 0.43 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.462 ( -1.716 3.022 14.646) 15.052 2.507 ( -0.542 5.211 12.709) 13.746 4.105 ( 0.209 -1.114 3.938) 4.098 5.007 ( -1.076 1.379 -1.582) 2.359 5.539 ( -0.661 -2.200 -5.506) 5.966 5.780 ( -1.623 10.031 -1.196) 10.232 6.941 ( 0.847 -7.495 5.685) 9.445 7.160 ( 3.293 -2.014 4.411) 5.862 7.463 ( -1.958 3.749 0.928) 4.331======================= Grid point 269 (75/104) =======================q-point: ( 0.50 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.664 ( -1.019 2.897 10.211) 10.663 2.709 ( -1.041 4.339 10.374) 11.293 4.085 ( -0.178 -1.048 -2.970) 3.155 5.012 ( -0.400 -0.307 -0.954) 1.079 5.458 ( -1.894 -3.156 -5.301) 6.454 5.928 ( -1.961 11.267 0.575) 11.450 6.923 ( 0.259 -6.501 5.956) 8.821 7.131 ( 5.067 -2.220 3.668) 6.638 7.526 ( -1.599 2.275 0.289) 2.796======================= Grid point 270 (76/104) =======================q-point: ( 0.57 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.782 ( 1.088 1.030 5.865) 6.053 2.854 ( 0.624 1.698 7.092) 7.320 4.049 ( -1.679 0.158 -3.395) 3.791 4.989 ( -0.069 -0.276 -2.249) 2.267 5.394 ( -3.013 -2.776 -4.273) 5.919 6.081 ( -1.135 9.680 0.779) 9.778 6.904 ( -0.392 -7.672 4.058) 8.688 7.090 ( 6.382 -0.649 3.999) 7.559 7.562 ( -0.971 1.233 -0.188) 1.580======================= Grid point 271 (77/104) =======================q-point: (-0.36 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.793 ( 4.454 -1.995 2.444) 5.458 2.886 ( 3.977 -2.206 3.315) 5.628 4.053 ( -2.688 0.810 -1.660) 3.261 4.972 ( -1.447 1.408 -2.635) 3.319 5.369 ( -3.753 -1.034 -2.795) 4.792 6.184 ( 0.586 5.316 0.766) 5.403 6.849 ( -0.532 -7.409 1.370) 7.554 7.059 ( 6.965 0.768 3.805) 7.973 7.576 ( -0.463 0.277 -0.237) 0.590======================= Grid point 272 (78/104) =======================q-point: (-0.29 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.687 ( 8.896 -5.373 0.218) 10.395 2.795 ( 7.133 -5.771 0.857) 9.215 4.076 ( -1.287 0.301 -0.394) 1.379 5.002 ( -3.975 2.691 -1.830) 5.137 5.395 ( -4.313 1.491 -1.224) 4.725 6.195 ( 2.870 -1.672 0.555) 3.367 6.790 ( 0.096 -4.357 0.116) 4.360 7.035 ( 5.955 2.217 2.214) 6.729 7.572 ( 0.291 -0.908 -0.202) 0.974======================= Grid point 273 (79/104) =======================q-point: (-0.21 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.477 ( 13.038 -8.059 -0.000) 15.327 2.617 ( 9.964 -8.133 -0.000) 12.862 4.058 ( 3.487 -1.600 -0.000) 3.837 5.083 ( -7.052 1.959 0.000) 7.319 5.472 ( -4.320 3.804 0.000) 5.756 6.104 ( 3.824 -6.666 -0.000) 7.685 6.746 ( 1.867 -1.413 -0.000) 2.341 7.024 ( 4.015 3.303 0.000) 5.199 7.544 ( 1.111 -1.990 -0.000) 2.280======================= Grid point 282 (80/104) =======================q-point: ( 0.43 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.582 ( -0.000 2.033 12.243) 12.411 2.596 ( -0.000 3.161 11.422) 11.852 4.119 ( 0.000 -1.299 -4.511) 4.695 5.042 ( -0.000 -1.861 7.389) 7.619 5.492 ( 0.000 -1.602 -5.287) 5.524 5.633 ( -0.000 9.582 -1.981) 9.785 7.101 ( 0.000 -7.646 5.012) 9.142 7.250 ( -0.000 -1.590 3.708) 4.035 7.407 ( -0.000 4.902 0.951) 4.994======================= Grid point 283 (81/104) =======================q-point: ( 0.50 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.735 ( -0.436 2.372 8.444) 8.782 2.764 ( -1.055 3.715 9.238) 10.013 4.035 ( -0.202 -0.710 -6.665) 6.706 5.069 ( 1.694 -3.789 4.340) 6.005 5.413 ( -1.652 -3.147 -4.971) 6.111 5.768 ( -1.687 12.309 0.056) 12.424 7.078 ( 0.389 -6.868 5.822) 9.012 7.243 ( 3.167 -2.140 2.566) 4.604 7.474 ( -1.624 3.387 -0.034) 3.756======================= Grid point 284 (82/104) =======================q-point: ( 0.57 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.838 ( 0.049 1.344 4.870) 5.052 2.906 ( -0.401 2.966 6.074) 6.771 3.974 ( -1.630 0.524 -4.780) 5.078 5.026 ( 3.027 -3.512 1.144) 4.776 5.349 ( -3.181 -3.711 -3.569) 6.052 5.935 ( -1.764 12.177 0.045) 12.304 7.050 ( 0.174 -8.514 4.261) 9.522 7.205 ( 4.808 -0.899 2.684) 5.579 7.520 ( -1.423 2.364 -0.722) 2.852======================= Grid point 285 (83/104) =======================q-point: (-0.36 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.872 ( 1.905 -0.555 1.924) 2.764 2.968 ( 1.989 0.255 2.494) 3.200 3.979 ( -3.403 1.557 -1.888) 4.192 4.964 ( 2.354 -1.666 -0.340) 2.904 5.321 ( -3.836 -2.853 -1.731) 5.084 6.087 ( -1.163 10.482 -0.017) 10.546 6.969 ( 0.302 -9.858 1.390) 9.960 7.169 ( 6.103 0.040 2.202) 6.488 7.551 ( -1.241 1.531 -0.466) 2.025======================= Grid point 287 (84/104) =======================q-point: (-0.29 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.822 ( 5.199 -2.938 -0.000) 5.972 2.924 ( 4.702 -3.171 -0.000) 5.672 4.031 ( -3.657 1.361 0.000) 3.902 4.943 ( -0.154 1.245 0.000) 1.255 5.334 ( -4.210 -0.988 -0.000) 4.324 6.191 ( 0.429 5.851 0.000) 5.867 6.865 ( -0.135 -8.364 -0.000) 8.365 7.109 ( 6.987 0.752 0.000) 7.028 7.572 ( -0.686 0.325 0.000) 0.759======================= Grid point 298 (85/104) =======================q-point: ( 0.50 0.43 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.794 ( -0.000 1.425 6.022) 6.188 2.812 ( -0.000 2.935 6.696) 7.311 3.956 ( 0.000 -0.036 -6.658) 6.658 5.204 ( 0.000 -6.566 4.670) 8.057 5.383 ( 0.000 -2.699 -3.739) 4.611 5.620 ( -0.000 11.429 0.701) 11.451 7.214 ( 0.000 -5.176 4.444) 6.822 7.309 ( 0.000 -2.290 1.135) 2.556 7.420 ( -0.000 3.874 0.106) 3.876======================= Grid point 299 (86/104) =======================q-point: ( 0.57 0.43 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.865 ( -0.483 1.228 2.770) 3.068 2.917 ( -0.529 3.697 3.467) 5.096 3.903 ( -0.753 0.576 -3.389) 3.519 5.143 ( 3.737 -5.763 1.687) 7.073 5.325 ( -2.948 -4.075 -2.143) 5.467 5.775 ( -1.258 12.114 0.276) 12.183 7.192 ( 0.627 -7.071 3.312) 7.833 7.277 ( 1.885 -1.402 0.407) 2.384 7.465 ( -0.832 3.233 -0.523) 3.379======================= Grid point 300 (87/104) =======================q-point: (-0.36 -0.57 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.895 ( 0.057 0.532 0.000) 0.535 2.979 ( 0.288 2.704 0.000) 2.719 3.913 ( -2.267 1.384 0.000) 2.656 5.041 ( 4.165 -4.518 -0.000) 6.145 5.306 ( -3.771 -3.940 -0.000) 5.454 5.935 ( -1.504 12.208 0.000) 12.300 7.101 ( 0.908 -9.483 -0.000) 9.526 7.243 ( 3.805 -0.361 -0.000) 3.822 7.507 ( -1.248 2.652 0.000) 2.931======================= Grid point 315 (88/104) =======================q-point: (-0.43 -0.50 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 399Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.865 ( -0.000 0.923 0.000) 0.923 2.892 ( -0.000 3.141 0.000) 3.141 3.872 ( -0.000 0.411 0.000) 0.411 5.256 ( 0.000 -6.300 0.000) 6.300 5.334 ( 0.000 -3.485 0.000) 3.485 5.636 ( -0.000 10.524 0.000) 10.524 7.293 ( 0.000 -0.957 0.000) 0.957 7.299 ( 0.000 -5.556 -0.000) 5.556 7.419 ( -0.000 3.297 0.000) 3.297======================= Grid point 476 (89/104) =======================q-point: ( 0.43 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.314 ( -0.000 5.389 16.705) 17.553 2.429 ( -0.000 7.614 13.090) 15.144 4.018 ( -0.000 1.807 10.244) 10.402 5.078 ( 0.000 1.793 -7.856) 8.058 5.566 ( 0.000 -3.463 -5.151) 6.207 5.899 ( -0.000 9.669 0.141) 9.670 6.800 ( 0.000 -5.718 4.826) 7.482 7.099 ( -0.000 -2.672 4.699) 5.406 7.482 ( -0.000 3.356 1.136) 3.543======================= Grid point 477 (90/104) =======================q-point: ( 0.50 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.560 ( -0.873 5.144 12.969) 13.979 2.648 ( 0.000 6.502 10.153) 12.057 4.083 ( -0.187 -0.592 0.946) 1.131 5.031 ( -1.424 0.257 -4.390) 4.623 5.463 ( -1.045 -3.842 -5.663) 6.922 6.036 ( -0.014 10.561 2.128) 10.773 6.797 ( -0.128 -4.181 4.033) 5.811 7.099 ( 2.762 -3.003 4.548) 6.110 7.533 ( -0.756 2.332 0.748) 2.563======================= Grid point 478 (91/104) =======================q-point: ( 0.57 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 1376Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.735 ( 0.633 2.943 7.959) 8.509 2.810 ( 1.092 4.060 7.570) 8.659 4.066 ( -1.006 -0.565 -2.669) 2.908 5.004 ( -1.799 -0.775 -3.017) 3.597 5.382 ( -2.679 -2.434 -5.217) 6.350 6.169 ( 0.812 7.313 2.458) 7.757 6.793 ( -0.295 -3.174 2.104) 3.819 7.086 ( 4.394 -1.552 5.257) 7.025 7.566 ( -0.569 1.106 0.121) 1.250======================= Grid point 479 (92/104) =======================q-point: (-0.36 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 693Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.795 ( 3.600 0.000 3.600) 5.091 2.875 ( 4.166 0.000 4.166) 5.892 4.051 ( -2.422 0.000 -2.422) 3.425 4.991 ( -2.325 0.000 -2.325) 3.288 5.353 ( -4.116 0.000 -4.116) 5.821 6.224 ( 1.870 -0.000 1.870) 2.645 6.785 ( 0.285 0.000 0.285) 0.403 7.083 ( 5.350 0.000 5.350) 7.566 7.576 ( -0.290 0.000 -0.290) 0.410======================= Grid point 492 (93/104) =======================q-point: ( 0.50 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.650 ( -0.000 3.671 11.605) 12.172 2.696 ( -0.000 5.172 9.971) 11.233 4.083 ( 0.000 -1.610 -3.606) 3.949 5.009 ( -0.000 -0.950 1.417) 1.706 5.430 ( 0.000 -3.650 -6.212) 7.205 5.908 ( -0.000 13.007 0.563) 13.019 6.925 ( 0.000 -7.251 5.720) 9.236 7.199 ( -0.000 -2.621 3.660) 4.502 7.502 ( -0.000 3.213 0.422) 3.241======================= Grid point 493 (94/104) =======================q-point: ( 0.57 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.795 ( 0.206 2.592 6.793) 7.273 2.861 ( 0.088 4.228 8.190) 9.218 4.017 ( -0.812 -0.729 -5.019) 5.137 5.002 ( 0.682 -2.023 0.906) 2.319 5.325 ( -2.054 -3.698 -5.667) 7.071 6.071 ( -0.009 12.558 0.883) 12.589 6.898 ( -0.103 -7.933 4.341) 9.044 7.199 ( 2.636 -1.436 3.741) 4.796 7.539 ( -0.705 2.066 -0.228) 2.195======================= Grid point 494 (95/104) =======================q-point: ( 0.64 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.863 ( 1.590 0.633 3.256) 3.679 2.960 ( 2.370 1.348 4.845) 5.559 3.983 ( -2.646 0.198 -3.402) 4.315 4.974 ( 1.088 -0.970 -0.189) 1.470 5.270 ( -4.084 -2.270 -3.854) 6.057 6.204 ( 0.909 8.733 0.744) 8.811 6.843 ( 0.033 -7.254 1.928) 7.506 7.195 ( 4.212 -0.150 3.658) 5.581 7.560 ( -0.739 0.924 -0.522) 1.293======================= Grid point 495 (96/104) =======================q-point: (-0.29 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.847 ( 4.491 -1.676 1.004) 4.897 2.943 ( 5.623 -2.443 1.506) 6.313 4.003 ( -4.140 0.625 -1.249) 4.369 4.964 ( 0.289 1.252 -0.350) 1.332 5.277 ( -5.345 -0.113 -1.894) 5.671 6.251 ( 1.964 0.259 0.526) 2.049 6.794 ( 0.560 -2.020 0.289) 2.116 7.176 ( 5.327 0.593 2.242) 5.809 7.567 ( -0.565 -0.252 -0.355) 0.713======================= Grid point 496 (97/104) =======================q-point: (-0.21 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.741 ( 8.954 -3.857 -0.000) 9.750 2.823 ( 7.902 -5.249 -0.000) 9.487 4.053 ( -3.461 0.904 0.000) 3.577 4.985 ( -1.242 1.518 0.000) 1.962 5.348 ( -6.035 2.490 0.000) 6.529 6.178 ( 2.450 -7.998 -0.000) 8.365 6.789 ( 2.151 2.889 0.000) 3.602 7.142 ( 5.283 2.040 0.000) 5.663 7.558 ( 0.037 -1.532 -0.000) 1.532======================= Grid point 507 (98/104) =======================q-point: ( 0.57 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.836 ( 0.000 2.020 4.827) 5.233 2.901 ( -0.000 4.252 6.764) 7.990 3.954 ( 0.000 -0.151 -5.403) 5.406 5.073 ( -0.000 -4.536 2.862) 5.364 5.297 ( 0.000 -4.308 -4.687) 6.366 5.920 ( -0.000 13.806 0.351) 13.810 7.053 ( 0.000 -8.687 4.695) 9.874 7.263 ( 0.000 -1.320 1.754) 2.195 7.501 ( -0.000 2.935 -0.366) 2.958======================= Grid point 508 (99/104) =======================q-point: ( 0.64 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.893 ( 0.212 1.052 1.946) 2.223 3.002 ( 0.859 3.129 3.319) 4.642 3.917 ( -1.490 0.519 -2.595) 3.037 5.029 ( 2.437 -3.694 0.782) 4.494 5.225 ( -3.288 -3.824 -2.399) 5.585 6.082 ( 0.211 13.175 0.138) 13.178 6.977 ( 0.311 -10.317 1.978) 10.510 7.263 ( 1.922 -0.130 1.541) 2.467 7.529 ( -0.498 2.056 -0.420) 2.157======================= Grid point 509 (100/104) =======================q-point: (-0.29 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.899 ( 1.623 -0.260 -0.000) 1.644 3.019 ( 3.255 0.393 0.000) 3.279 3.940 ( -3.385 0.780 0.000) 3.474 4.974 ( 2.165 -0.934 -0.000) 2.358 5.222 ( -4.739 -2.498 -0.000) 5.357 6.212 ( 1.036 9.349 0.000) 9.407 6.868 ( 0.402 -8.617 -0.000) 8.626 7.241 ( 3.838 0.088 -0.000) 3.839 7.552 ( -0.767 0.999 0.000) 1.259======================= Grid point 522 (101/104) =======================q-point: (-0.36 -0.50 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 399Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.892 ( -0.000 1.239 0.000) 1.239 2.983 ( -0.000 4.128 0.000) 4.128 3.885 ( -0.000 0.622 0.000) 0.622 5.112 ( 0.000 -5.714 0.000) 5.714 5.235 ( 0.000 -4.430 0.000) 4.430 5.924 ( -0.000 13.684 0.000) 13.684 7.114 ( 0.000 -9.943 0.000) 9.943 7.282 ( 0.000 -0.054 0.000) 0.054 7.494 ( -0.000 2.868 0.000) 2.868======================= Grid point 713 (102/104) =======================q-point: ( 0.64 0.43 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.879 ( 0.000 1.447 3.282) 3.587 2.989 ( -0.000 2.854 5.714) 6.388 3.950 ( 0.000 -0.226 -4.133) 4.140 4.994 ( -0.000 -2.281 1.150) 2.555 5.214 ( -0.000 -1.981 -4.752) 5.148 6.216 ( -0.000 9.405 0.897) 9.448 6.845 ( 0.000 -7.046 2.264) 7.401 7.245 ( 0.000 -0.364 3.246) 3.266 7.550 ( -0.000 1.146 -0.503) 1.251======================= Grid point 714 (103/104) =======================q-point: (-0.29 0.43 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 693Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.907 ( 1.053 0.000 1.053) 1.489 3.042 ( 2.400 0.000 2.400) 3.395 3.924 ( -1.989 0.000 -1.989) 2.813 4.984 ( 0.826 0.000 0.826) 1.168 5.176 ( -2.674 0.000 -2.674) 3.781 6.283 ( 0.674 -0.000 0.674) 0.953 6.811 ( 0.586 0.000 0.586) 0.829 7.263 ( 1.908 0.000 1.908) 2.699 7.554 ( -0.381 0.000 -0.381) 0.539======================= Grid point 729 (104/104) =======================q-point: (-0.29 -0.50 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 3.34e-04 3.09e-04 Number of triplets: 399Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.915 ( -0.000 0.585 0.000) 0.585 3.060 ( -0.000 1.948 0.000) 1.948 3.897 ( -0.000 0.328 0.000) 0.328 5.011 ( 0.000 -2.484 0.000) 2.484 5.154 ( 0.000 -2.021 0.000) 2.021 6.226 ( -0.000 10.000 0.000) 10.000 6.875 ( 0.000 -8.538 0.000) 8.538 7.284 ( -0.000 0.107 0.000) 0.107 7.543 ( -0.000 1.112 0.000) 1.112=================== 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 3/24696 10.0 1307.085 1307.085 1307.085 0.000 -0.000 -0.000 3/24696 20.0 919.936 919.936 919.936 0.000 -0.000 -0.000 3/24696 30.0 570.708 570.708 570.708 0.000 -0.000 -0.000 3/24696 40.0 329.159 329.159 329.159 0.000 -0.000 -0.000 3/24696 50.0 197.463 197.463 197.463 0.000 -0.000 -0.000 3/24696 60.0 130.355 130.355 130.355 0.000 -0.000 -0.000 3/24696 70.0 94.388 94.388 94.388 0.000 -0.000 -0.000 3/24696 80.0 73.262 73.262 73.262 0.000 -0.000 -0.000 3/24696 90.0 59.762 59.762 59.762 0.000 -0.000 -0.000 3/24696 100.0 50.521 50.521 50.521 0.000 -0.000 -0.000 3/24696 110.0 43.845 43.845 43.845 0.000 -0.000 -0.000 3/24696 120.0 38.810 38.810 38.810 0.000 -0.000 -0.000 3/24696 130.0 34.878 34.878 34.878 0.000 -0.000 -0.000 3/24696 140.0 31.722 31.722 31.722 0.000 -0.000 -0.000 3/24696 150.0 29.130 29.130 29.130 0.000 -0.000 -0.000 3/24696 160.0 26.960 26.960 26.960 0.000 -0.000 -0.000 3/24696 170.0 25.114 25.114 25.114 0.000 -0.000 -0.000 3/24696 180.0 23.524 23.524 23.524 0.000 -0.000 -0.000 3/24696 190.0 22.137 22.137 22.137 0.000 -0.000 -0.000 3/24696 200.0 20.915 20.915 20.915 0.000 -0.000 -0.000 3/24696 210.0 19.831 19.831 19.831 0.000 -0.000 -0.000 3/24696 220.0 18.860 18.860 18.860 0.000 -0.000 -0.000 3/24696 230.0 17.986 17.986 17.986 0.000 -0.000 -0.000 3/24696 240.0 17.194 17.194 17.194 0.000 -0.000 -0.000 3/24696 250.0 16.473 16.473 16.473 0.000 -0.000 -0.000 3/24696 260.0 15.813 15.813 15.813 0.000 -0.000 -0.000 3/24696 270.0 15.206 15.206 15.206 0.000 -0.000 -0.000 3/24696 280.0 14.647 14.647 14.647 0.000 -0.000 -0.000 3/24696 290.0 14.129 14.129 14.129 0.000 -0.000 -0.000 3/24696 300.0 13.648 13.648 13.648 0.000 -0.000 -0.000 3/24696 310.0 13.200 13.200 13.200 0.000 -0.000 -0.000 3/24696 320.0 12.781 12.781 12.781 0.000 -0.000 -0.000 3/24696 330.0 12.390 12.390 12.390 0.000 -0.000 -0.000 3/24696 340.0 12.022 12.022 12.022 0.000 -0.000 -0.000 3/24696 350.0 11.677 11.677 11.677 0.000 -0.000 -0.000 3/24696 360.0 11.351 11.351 11.351 0.000 -0.000 -0.000 3/24696 370.0 11.044 11.044 11.044 0.000 -0.000 -0.000 3/24696 380.0 10.753 10.753 10.753 0.000 -0.000 -0.000 3/24696 390.0 10.478 10.478 10.478 0.000 -0.000 -0.000 3/24696 400.0 10.216 10.216 10.216 0.000 -0.000 -0.000 3/24696 410.0 9.968 9.968 9.968 0.000 -0.000 -0.000 3/24696 420.0 9.732 9.732 9.732 0.000 -0.000 -0.000 3/24696 430.0 9.507 9.507 9.507 0.000 -0.000 -0.000 3/24696 440.0 9.293 9.293 9.293 0.000 -0.000 -0.000 3/24696 450.0 9.088 9.088 9.088 0.000 -0.000 -0.000 3/24696 460.0 8.892 8.892 8.892 0.000 -0.000 -0.000 3/24696 470.0 8.704 8.704 8.704 0.000 -0.000 -0.000 3/24696 480.0 8.525 8.525 8.525 0.000 -0.000 -0.000 3/24696 490.0 8.353 8.353 8.353 0.000 -0.000 -0.000 3/24696 500.0 8.188 8.188 8.188 0.000 -0.000 -0.000 3/24696 510.0 8.029 8.029 8.029 0.000 -0.000 -0.000 3/24696 520.0 7.877 7.877 7.877 0.000 -0.000 -0.000 3/24696 530.0 7.730 7.730 7.730 0.000 -0.000 -0.000 3/24696 540.0 7.589 7.589 7.589 0.000 -0.000 -0.000 3/24696 550.0 7.452 7.452 7.452 0.000 -0.000 -0.000 3/24696 560.0 7.321 7.321 7.321 0.000 -0.000 -0.000 3/24696 570.0 7.194 7.194 7.194 0.000 -0.000 -0.000 3/24696 580.0 7.072 7.072 7.072 0.000 -0.000 -0.000 3/24696 590.0 6.954 6.954 6.954 0.000 -0.000 -0.000 3/24696 600.0 6.840 6.840 6.840 0.000 -0.000 -0.000 3/24696 610.0 6.729 6.729 6.729 0.000 -0.000 -0.000 3/24696 620.0 6.622 6.622 6.622 0.000 -0.000 -0.000 3/24696 630.0 6.519 6.519 6.519 0.000 -0.000 -0.000 3/24696 640.0 6.419 6.419 6.419 0.000 -0.000 -0.000 3/24696 650.0 6.321 6.321 6.321 0.000 -0.000 -0.000 3/24696 660.0 6.227 6.227 6.227 0.000 -0.000 -0.000 3/24696 670.0 6.136 6.136 6.136 0.000 -0.000 -0.000 3/24696 680.0 6.047 6.047 6.047 0.000 -0.000 -0.000 3/24696 690.0 5.960 5.960 5.960 0.000 -0.000 -0.000 3/24696 700.0 5.877 5.877 5.877 0.000 -0.000 -0.000 3/24696 710.0 5.795 5.795 5.795 0.000 -0.000 -0.000 3/24696 720.0 5.716 5.716 5.716 0.000 -0.000 -0.000 3/24696 730.0 5.639 5.639 5.639 0.000 -0.000 -0.000 3/24696 740.0 5.564 5.564 5.564 0.000 -0.000 -0.000 3/24696 750.0 5.491 5.491 5.491 0.000 -0.000 -0.000 3/24696 760.0 5.420 5.420 5.420 0.000 -0.000 -0.000 3/24696 770.0 5.351 5.351 5.351 0.000 -0.000 -0.000 3/24696 780.0 5.283 5.283 5.283 0.000 -0.000 -0.000 3/24696 790.0 5.217 5.217 5.217 0.000 -0.000 -0.000 3/24696 800.0 5.153 5.153 5.153 0.000 -0.000 -0.000 3/24696 810.0 5.090 5.090 5.090 0.000 -0.000 -0.000 3/24696 820.0 5.029 5.029 5.029 0.000 -0.000 -0.000 3/24696 830.0 4.970 4.970 4.970 0.000 -0.000 -0.000 3/24696 840.0 4.912 4.912 4.912 0.000 -0.000 -0.000 3/24696 850.0 4.855 4.855 4.855 0.000 -0.000 -0.000 3/24696 860.0 4.799 4.799 4.799 0.000 -0.000 -0.000 3/24696 870.0 4.745 4.745 4.745 0.000 -0.000 -0.000 3/24696 880.0 4.692 4.692 4.692 0.000 -0.000 -0.000 3/24696 890.0 4.640 4.640 4.640 0.000 -0.000 -0.000 3/24696 900.0 4.589 4.589 4.589 0.000 -0.000 -0.000 3/24696 910.0 4.539 4.539 4.539 0.000 -0.000 -0.000 3/24696 920.0 4.491 4.491 4.491 0.000 -0.000 -0.000 3/24696 930.0 4.443 4.443 4.443 0.000 -0.000 -0.000 3/24696 940.0 4.397 4.397 4.397 0.000 -0.000 -0.000 3/24696 950.0 4.351 4.351 4.351 0.000 -0.000 -0.000 3/24696 960.0 4.307 4.307 4.307 0.000 -0.000 -0.000 3/24696 970.0 4.263 4.263 4.263 0.000 -0.000 -0.000 3/24696 980.0 4.220 4.220 4.220 0.000 -0.000 -0.000 3/24696 990.0 4.178 4.178 4.178 0.000 -0.000 -0.000 3/24696 1000.0 4.137 4.137 4.137 0.000 -0.000 -0.000 3/24696Thermal conductivity related properties were written into "kappa-m141414.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-09 04:29:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|