# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/65969125-e87c-4f7c-b9b4-b7ac9d14e2f1/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 Tm2CdS4 / Fd-3m (227) / materials id 4324](https://mdr.nims.go.jp/datasets/9ab975fa-b637-48cc-954f-925d8aa7923a) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 20:06:49]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fd-3m (227)Number of symmetry operations in supercell: 192------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 5.508877639999999 5.508877639999999 b 5.508877639999999 0.000000000000000 5.508877639999999 c 5.508877639999999 5.508877639999999 0.000000000000000Atomic positions (fractional): *1 S 0.36731892588131 0.36731892588131 0.36731892588131 32.065 2 S 0.35195677764392 0.88268107411869 0.88268107411869 32.065 3 S 0.88268107411869 0.88268107411869 0.35195677764392 32.065 4 S 0.88268107411869 0.35195677764392 0.88268107411869 32.065 5 S 0.36731892588131 0.36731892588131 0.89804322235608 32.065 6 S 0.36731892588131 0.89804322235608 0.36731892588131 32.065 7 S 0.88268107411869 0.88268107411869 0.88268107411869 32.065 8 S 0.89804322235608 0.36731892588131 0.36731892588131 32.065 *9 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 10 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 *11 Tm 0.62500000000000 0.12500000000000 0.12500000000000 168.934 12 Tm 0.12500000000000 0.12500000000000 0.12500000000000 168.934 13 Tm 0.12500000000000 0.62500000000000 0.12500000000000 168.934 14 Tm 0.12500000000000 0.12500000000000 0.62500000000000 168.934-------------------------------- unit cell ---------------------------------Lattice vectors: a 11.017755279999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.017755279999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.017755279999998Atomic positions (fractional): *1 S 0.36731892588131 0.86731892588131 0.86731892588131 32.065 > 1 2 S 0.38268107411869 0.11731892588131 0.61731892588131 32.065 > 2 3 S 0.11731892588131 0.11731892588131 0.88268107411869 32.065 > 3 4 S 0.11731892588131 0.38268107411869 0.61731892588131 32.065 > 4 5 S 0.63268107411869 0.13268107411869 0.86731892588131 32.065 > 5 6 S 0.13268107411869 0.86731892588131 0.63268107411869 32.065 > 6 7 S 0.38268107411869 0.38268107411869 0.88268107411869 32.065 > 7 8 S 0.86731892588131 0.13268107411869 0.63268107411869 32.065 > 8 9 S 0.36731892588131 0.36731892588131 0.36731892588131 32.065 > 1 10 S 0.38268107411869 0.61731892588131 0.11731892588131 32.065 > 2 11 S 0.11731892588131 0.61731892588131 0.38268107411869 32.065 > 3 12 S 0.11731892588131 0.88268107411869 0.11731892588131 32.065 > 4 13 S 0.63268107411869 0.63268107411869 0.36731892588131 32.065 > 5 14 S 0.13268107411869 0.36731892588131 0.13268107411869 32.065 > 6 15 S 0.38268107411869 0.88268107411869 0.38268107411869 32.065 > 7 16 S 0.86731892588131 0.63268107411869 0.13268107411869 32.065 > 8 17 S 0.86731892588131 0.86731892588131 0.36731892588131 32.065 > 1 18 S 0.88268107411869 0.11731892588131 0.11731892588131 32.065 > 2 19 S 0.61731892588131 0.11731892588131 0.38268107411869 32.065 > 3 20 S 0.61731892588131 0.38268107411869 0.11731892588131 32.065 > 4 21 S 0.13268107411869 0.13268107411869 0.36731892588131 32.065 > 5 22 S 0.63268107411869 0.86731892588131 0.13268107411869 32.065 > 6 23 S 0.88268107411869 0.38268107411869 0.38268107411869 32.065 > 7 24 S 0.36731892588131 0.13268107411869 0.13268107411869 32.065 > 8 25 S 0.86731892588131 0.36731892588131 0.86731892588131 32.065 > 1 26 S 0.88268107411869 0.61731892588131 0.61731892588131 32.065 > 2 27 S 0.61731892588131 0.61731892588131 0.88268107411869 32.065 > 3 28 S 0.61731892588131 0.88268107411869 0.61731892588131 32.065 > 4 29 S 0.13268107411869 0.63268107411869 0.86731892588131 32.065 > 5 30 S 0.63268107411869 0.36731892588131 0.63268107411869 32.065 > 6 31 S 0.88268107411869 0.88268107411869 0.88268107411869 32.065 > 7 32 S 0.36731892588131 0.63268107411869 0.63268107411869 32.065 > 8 *33 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 9 34 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 10 35 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 9 36 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 10 37 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 9 38 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 10 39 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 9 40 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 10 *41 Tm 0.12500000000000 0.87500000000000 0.87500000000000 168.934 > 11 42 Tm 0.12500000000000 0.62500000000000 0.62500000000000 168.934 > 12 43 Tm 0.37500000000000 0.62500000000000 0.87500000000000 168.934 > 13 44 Tm 0.37500000000000 0.87500000000000 0.62500000000000 168.934 > 14 45 Tm 0.12500000000000 0.37500000000000 0.37500000000000 168.934 > 11 46 Tm 0.12500000000000 0.12500000000000 0.12500000000000 168.934 > 12 47 Tm 0.37500000000000 0.12500000000000 0.37500000000000 168.934 > 13 48 Tm 0.37500000000000 0.37500000000000 0.12500000000000 168.934 > 14 49 Tm 0.62500000000000 0.87500000000000 0.37500000000000 168.934 > 11 50 Tm 0.62500000000000 0.62500000000000 0.12500000000000 168.934 > 12 51 Tm 0.87500000000000 0.62500000000000 0.37500000000000 168.934 > 13 52 Tm 0.87500000000000 0.87500000000000 0.12500000000000 168.934 > 14 53 Tm 0.62500000000000 0.37500000000000 0.87500000000000 168.934 > 11 54 Tm 0.62500000000000 0.12500000000000 0.62500000000000 168.934 > 12 55 Tm 0.87500000000000 0.12500000000000 0.87500000000000 168.934 > 13 56 Tm 0.87500000000000 0.37500000000000 0.62500000000000 168.934 > 14-------------------------------- super cell --------------------------------Lattice vectors: a 11.017755279999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.017755279999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.017755279999998Atomic positions (fractional): *1 S 0.36731892588131 0.86731892588131 0.86731892588131 32.065 > 1 2 S 0.38268107411869 0.11731892588131 0.61731892588131 32.065 > 2 3 S 0.11731892588131 0.11731892588131 0.88268107411869 32.065 > 3 4 S 0.11731892588131 0.38268107411869 0.61731892588131 32.065 > 4 5 S 0.63268107411869 0.13268107411869 0.86731892588131 32.065 > 5 6 S 0.13268107411869 0.86731892588131 0.63268107411869 32.065 > 6 7 S 0.38268107411869 0.38268107411869 0.88268107411869 32.065 > 7 8 S 0.86731892588131 0.13268107411869 0.63268107411869 32.065 > 8 9 S 0.36731892588131 0.36731892588131 0.36731892588131 32.065 > 1 10 S 0.38268107411869 0.61731892588131 0.11731892588131 32.065 > 2 11 S 0.11731892588131 0.61731892588131 0.38268107411869 32.065 > 3 12 S 0.11731892588131 0.88268107411869 0.11731892588131 32.065 > 4 13 S 0.63268107411869 0.63268107411869 0.36731892588131 32.065 > 5 14 S 0.13268107411869 0.36731892588131 0.13268107411869 32.065 > 6 15 S 0.38268107411869 0.88268107411869 0.38268107411869 32.065 > 7 16 S 0.86731892588131 0.63268107411869 0.13268107411869 32.065 > 8 17 S 0.86731892588131 0.86731892588131 0.36731892588131 32.065 > 1 18 S 0.88268107411869 0.11731892588131 0.11731892588131 32.065 > 2 19 S 0.61731892588131 0.11731892588131 0.38268107411869 32.065 > 3 20 S 0.61731892588131 0.38268107411869 0.11731892588131 32.065 > 4 21 S 0.13268107411869 0.13268107411869 0.36731892588131 32.065 > 5 22 S 0.63268107411869 0.86731892588131 0.13268107411869 32.065 > 6 23 S 0.88268107411869 0.38268107411869 0.38268107411869 32.065 > 7 24 S 0.36731892588131 0.13268107411869 0.13268107411869 32.065 > 8 25 S 0.86731892588131 0.36731892588131 0.86731892588131 32.065 > 1 26 S 0.88268107411869 0.61731892588131 0.61731892588131 32.065 > 2 27 S 0.61731892588131 0.61731892588131 0.88268107411869 32.065 > 3 28 S 0.61731892588131 0.88268107411869 0.61731892588131 32.065 > 4 29 S 0.13268107411869 0.63268107411869 0.86731892588131 32.065 > 5 30 S 0.63268107411869 0.36731892588131 0.63268107411869 32.065 > 6 31 S 0.88268107411869 0.88268107411869 0.88268107411869 32.065 > 7 32 S 0.36731892588131 0.63268107411869 0.63268107411869 32.065 > 8 *33 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 9 34 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 10 35 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 9 36 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 10 37 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 9 38 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 10 39 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 9 40 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 10 *41 Tm 0.12500000000000 0.87500000000000 0.87500000000000 168.934 > 11 42 Tm 0.12500000000000 0.62500000000000 0.62500000000000 168.934 > 12 43 Tm 0.37500000000000 0.62500000000000 0.87500000000000 168.934 > 13 44 Tm 0.37500000000000 0.87500000000000 0.62500000000000 168.934 > 14 45 Tm 0.12500000000000 0.37500000000000 0.37500000000000 168.934 > 11 46 Tm 0.12500000000000 0.12500000000000 0.12500000000000 168.934 > 12 47 Tm 0.37500000000000 0.12500000000000 0.37500000000000 168.934 > 13 48 Tm 0.37500000000000 0.37500000000000 0.12500000000000 168.934 > 14 49 Tm 0.62500000000000 0.87500000000000 0.37500000000000 168.934 > 11 50 Tm 0.62500000000000 0.62500000000000 0.12500000000000 168.934 > 12 51 Tm 0.87500000000000 0.62500000000000 0.37500000000000 168.934 > 13 52 Tm 0.87500000000000 0.87500000000000 0.12500000000000 168.934 > 14 53 Tm 0.62500000000000 0.37500000000000 0.87500000000000 168.934 > 11 54 Tm 0.62500000000000 0.12500000000000 0.62500000000000 168.934 > 12 55 Tm 0.87500000000000 0.12500000000000 0.87500000000000 168.934 > 13 56 Tm 0.87500000000000 0.37500000000000 0.62500000000000 168.934 > 14----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.4893021 0.0000000 0.0000000 0.0000000 6.4893021 0.0000000 0.0000000 0.0000000 6.4893021-------------------------- Born effective charges -------------------------- 1 S -2.5255764 -0.2100362 -0.2100362 -0.2100362 -2.5255764 -0.2100362 -0.2100362 -0.2100362 -2.5255764 2 S -2.5255764 0.2100362 0.2100362 0.2100362 -2.5255764 -0.2100362 0.2100362 -0.2100362 -2.5255764 3 S -2.5255764 -0.2100362 0.2100362 -0.2100362 -2.5255764 0.2100362 0.2100362 0.2100362 -2.5255764 4 S -2.5255764 0.2100362 -0.2100362 0.2100362 -2.5255764 0.2100362 -0.2100362 0.2100362 -2.5255764 5 S -2.5255764 -0.2100362 0.2100362 -0.2100362 -2.5255764 0.2100362 0.2100362 0.2100362 -2.5255764 6 S -2.5255764 0.2100362 -0.2100362 0.2100362 -2.5255764 0.2100362 -0.2100362 0.2100362 -2.5255764 7 S -2.5255764 -0.2100362 -0.2100362 -0.2100362 -2.5255764 -0.2100362 -0.2100362 -0.2100362 -2.5255764 8 S -2.5255764 0.2100362 0.2100362 0.2100362 -2.5255764 -0.2100362 0.2100362 -0.2100362 -2.5255764 9 Cd 2.5877060 0.0000000 0.0000000 0.0000000 2.5877060 0.0000000 0.0000000 0.0000000 2.5877060 10 Cd 2.5877060 0.0000000 0.0000000 0.0000000 2.5877060 0.0000000 0.0000000 0.0000000 2.5877060 11 Tm 3.7572998 -0.4395313 -0.4395313 -0.4395313 3.7572998 0.4395313 -0.4395313 0.4395313 3.7572998 12 Tm 3.7572998 0.4395313 0.4395313 0.4395313 3.7572998 0.4395313 0.4395313 0.4395313 3.7572998 13 Tm 3.7572998 -0.4395313 0.4395313 -0.4395313 3.7572998 -0.4395313 0.4395313 -0.4395313 3.7572998 14 Tm 3.7572998 0.4395313 -0.4395313 0.4395313 3.7572998 -0.4395313 -0.4395313 -0.4395313 3.7572998----------------------------------------------------------------------------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: 168/168Permutation basis: 4641/4641Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 103Number of blocks in projector: 103Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 56Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 47Use standard eigh solver.Tree of FC basis block matrices:- (103, 98), data: False|-- (47, 44), data: True|-- (56, 54), data: True-----Solver_atoms: 1 -- 56 / 56Time (Solver_compr_matrix_reshape): 0.001Solver_block: 80 / 80 - Time: 0.018Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.019--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 168/168Permutation basis: 4641/4641Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 103Number of blocks in projector: 103Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 56Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 47Use standard eigh solver.Tree of FC basis block matrices:- (103, 98), data: False|-- (47, 44), data: True|-- (56, 54), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 20:06:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 20:06:52]-------------------------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): [1 1 1]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fd-3m (227)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 5.508877639999999 5.508877639999999 b 5.508877639999999 0.000000000000000 5.508877639999999 c 5.508877639999999 5.508877639999999 0.000000000000000Atomic positions (fractional): 1 S 0.36731892588131 0.36731892588131 0.36731892588131 32.065 2 S 0.35195677764392 0.88268107411869 0.88268107411869 32.065 3 S 0.88268107411869 0.88268107411869 0.35195677764392 32.065 4 S 0.88268107411869 0.35195677764392 0.88268107411869 32.065 5 S 0.36731892588131 0.36731892588131 0.89804322235608 32.065 6 S 0.36731892588131 0.89804322235608 0.36731892588131 32.065 7 S 0.88268107411869 0.88268107411869 0.88268107411869 32.065 8 S 0.89804322235608 0.36731892588131 0.36731892588131 32.065 9 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 10 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 11 Tm 0.62500000000000 0.12500000000000 0.12500000000000 168.934 12 Tm 0.12500000000000 0.12500000000000 0.12500000000000 168.934 13 Tm 0.12500000000000 0.62500000000000 0.12500000000000 168.934 14 Tm 0.12500000000000 0.12500000000000 0.62500000000000 168.934-------------------------------- supercell ---------------------------------Lattice vectors: a 11.017755279999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.017755279999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.017755279999998Atomic positions (fractional): 1 S 0.36731892588131 0.86731892588131 0.86731892588131 32.065 > 1 2 S 0.38268107411869 0.11731892588131 0.61731892588131 32.065 > 2 3 S 0.11731892588131 0.11731892588131 0.88268107411869 32.065 > 3 4 S 0.11731892588131 0.38268107411869 0.61731892588131 32.065 > 4 5 S 0.63268107411869 0.13268107411869 0.86731892588131 32.065 > 5 6 S 0.13268107411869 0.86731892588131 0.63268107411869 32.065 > 6 7 S 0.38268107411869 0.38268107411869 0.88268107411869 32.065 > 7 8 S 0.86731892588131 0.13268107411869 0.63268107411869 32.065 > 8 9 S 0.36731892588131 0.36731892588131 0.36731892588131 32.065 > 1 10 S 0.38268107411869 0.61731892588131 0.11731892588131 32.065 > 2 11 S 0.11731892588131 0.61731892588131 0.38268107411869 32.065 > 3 12 S 0.11731892588131 0.88268107411869 0.11731892588131 32.065 > 4 13 S 0.63268107411869 0.63268107411869 0.36731892588131 32.065 > 5 14 S 0.13268107411869 0.36731892588131 0.13268107411869 32.065 > 6 15 S 0.38268107411869 0.88268107411869 0.38268107411869 32.065 > 7 16 S 0.86731892588131 0.63268107411869 0.13268107411869 32.065 > 8 17 S 0.86731892588131 0.86731892588131 0.36731892588131 32.065 > 1 18 S 0.88268107411869 0.11731892588131 0.11731892588131 32.065 > 2 19 S 0.61731892588131 0.11731892588131 0.38268107411869 32.065 > 3 20 S 0.61731892588131 0.38268107411869 0.11731892588131 32.065 > 4 21 S 0.13268107411869 0.13268107411869 0.36731892588131 32.065 > 5 22 S 0.63268107411869 0.86731892588131 0.13268107411869 32.065 > 6 23 S 0.88268107411869 0.38268107411869 0.38268107411869 32.065 > 7 24 S 0.36731892588131 0.13268107411869 0.13268107411869 32.065 > 8 25 S 0.86731892588131 0.36731892588131 0.86731892588131 32.065 > 1 26 S 0.88268107411869 0.61731892588131 0.61731892588131 32.065 > 2 27 S 0.61731892588131 0.61731892588131 0.88268107411869 32.065 > 3 28 S 0.61731892588131 0.88268107411869 0.61731892588131 32.065 > 4 29 S 0.13268107411869 0.63268107411869 0.86731892588131 32.065 > 5 30 S 0.63268107411869 0.36731892588131 0.63268107411869 32.065 > 6 31 S 0.88268107411869 0.88268107411869 0.88268107411869 32.065 > 7 32 S 0.36731892588131 0.63268107411869 0.63268107411869 32.065 > 8 33 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 33 34 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 34 35 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 33 36 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 34 37 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 33 38 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 34 39 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 33 40 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 34 41 Tm 0.12500000000000 0.87500000000000 0.87500000000000 168.934 > 41 42 Tm 0.12500000000000 0.62500000000000 0.62500000000000 168.934 > 42 43 Tm 0.37500000000000 0.62500000000000 0.87500000000000 168.934 > 43 44 Tm 0.37500000000000 0.87500000000000 0.62500000000000 168.934 > 44 45 Tm 0.12500000000000 0.37500000000000 0.37500000000000 168.934 > 41 46 Tm 0.12500000000000 0.12500000000000 0.12500000000000 168.934 > 42 47 Tm 0.37500000000000 0.12500000000000 0.37500000000000 168.934 > 43 48 Tm 0.37500000000000 0.37500000000000 0.12500000000000 168.934 > 44 49 Tm 0.62500000000000 0.87500000000000 0.37500000000000 168.934 > 41 50 Tm 0.62500000000000 0.62500000000000 0.12500000000000 168.934 > 42 51 Tm 0.87500000000000 0.62500000000000 0.37500000000000 168.934 > 43 52 Tm 0.87500000000000 0.87500000000000 0.12500000000000 168.934 > 44 53 Tm 0.62500000000000 0.37500000000000 0.87500000000000 168.934 > 41 54 Tm 0.62500000000000 0.12500000000000 0.62500000000000 168.934 > 42 55 Tm 0.87500000000000 0.12500000000000 0.87500000000000 168.934 > 43 56 Tm 0.87500000000000 0.37500000000000 0.62500000000000 168.934 > 44----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.4893021 0.0000000 0.0000000 0.0000000 6.4893021 0.0000000 0.0000000 0.0000000 6.4893021-------------------------- Born effective charges -------------------------- 1 S -2.5255764 -0.2100362 -0.2100362 -0.2100362 -2.5255764 -0.2100362 -0.2100362 -0.2100362 -2.5255764 2 S -2.5255764 0.2100362 0.2100362 0.2100362 -2.5255764 -0.2100362 0.2100362 -0.2100362 -2.5255764 3 S -2.5255764 -0.2100362 0.2100362 -0.2100362 -2.5255764 0.2100362 0.2100362 0.2100362 -2.5255764 4 S -2.5255764 0.2100362 -0.2100362 0.2100362 -2.5255764 0.2100362 -0.2100362 0.2100362 -2.5255764 5 S -2.5255764 -0.2100362 0.2100362 -0.2100362 -2.5255764 0.2100362 0.2100362 0.2100362 -2.5255764 6 S -2.5255764 0.2100362 -0.2100362 0.2100362 -2.5255764 0.2100362 -0.2100362 0.2100362 -2.5255764 7 S -2.5255764 -0.2100362 -0.2100362 -0.2100362 -2.5255764 -0.2100362 -0.2100362 -0.2100362 -2.5255764 8 S -2.5255764 0.2100362 0.2100362 0.2100362 -2.5255764 -0.2100362 0.2100362 -0.2100362 -2.5255764 9 Cd 2.5877060 0.0000000 0.0000000 0.0000000 2.5877060 0.0000000 0.0000000 0.0000000 2.5877060 10 Cd 2.5877060 0.0000000 0.0000000 0.0000000 2.5877060 0.0000000 0.0000000 0.0000000 2.5877060 11 Tm 3.7572998 -0.4395313 -0.4395313 -0.4395313 3.7572998 0.4395313 -0.4395313 0.4395313 3.7572998 12 Tm 3.7572998 0.4395313 0.4395313 0.4395313 3.7572998 0.4395313 0.4395313 0.4395313 3.7572998 13 Tm 3.7572998 -0.4395313 0.4395313 -0.4395313 3.7572998 -0.4395313 0.4395313 -0.4395313 3.7572998 14 Tm 3.7572998 0.4395313 -0.4395313 0.4395313 3.7572998 -0.4395313 -0.4395313 -0.4395313 3.7572998----------------------------------------------------------------------------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[ 41, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000003 (xyz) 0.00000003 (xyz) 0.00000003 (xzy)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 20:06:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 20:06:54]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [1 1 1]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fd-3m (227)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 5.508877639999999 5.508877639999999 b 5.508877639999999 0.000000000000000 5.508877639999999 c 5.508877639999999 5.508877639999999 0.000000000000000Atomic positions (fractional): 1 S 0.36731892588131 0.36731892588131 0.36731892588131 32.065 2 S 0.35195677764392 0.88268107411869 0.88268107411869 32.065 3 S 0.88268107411869 0.88268107411869 0.35195677764392 32.065 4 S 0.88268107411869 0.35195677764392 0.88268107411869 32.065 5 S 0.36731892588131 0.36731892588131 0.89804322235608 32.065 6 S 0.36731892588131 0.89804322235608 0.36731892588131 32.065 7 S 0.88268107411869 0.88268107411869 0.88268107411869 32.065 8 S 0.89804322235608 0.36731892588131 0.36731892588131 32.065 9 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 10 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 11 Tm 0.62500000000000 0.12500000000000 0.12500000000000 168.934 12 Tm 0.12500000000000 0.12500000000000 0.12500000000000 168.934 13 Tm 0.12500000000000 0.62500000000000 0.12500000000000 168.934 14 Tm 0.12500000000000 0.12500000000000 0.62500000000000 168.934-------------------------------- supercell ---------------------------------Lattice vectors: a 11.017755279999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.017755279999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.017755279999998Atomic positions (fractional): 1 S 0.36731892588131 0.86731892588131 0.86731892588131 32.065 > 1 2 S 0.38268107411869 0.11731892588131 0.61731892588131 32.065 > 2 3 S 0.11731892588131 0.11731892588131 0.88268107411869 32.065 > 3 4 S 0.11731892588131 0.38268107411869 0.61731892588131 32.065 > 4 5 S 0.63268107411869 0.13268107411869 0.86731892588131 32.065 > 5 6 S 0.13268107411869 0.86731892588131 0.63268107411869 32.065 > 6 7 S 0.38268107411869 0.38268107411869 0.88268107411869 32.065 > 7 8 S 0.86731892588131 0.13268107411869 0.63268107411869 32.065 > 8 9 S 0.36731892588131 0.36731892588131 0.36731892588131 32.065 > 1 10 S 0.38268107411869 0.61731892588131 0.11731892588131 32.065 > 2 11 S 0.11731892588131 0.61731892588131 0.38268107411869 32.065 > 3 12 S 0.11731892588131 0.88268107411869 0.11731892588131 32.065 > 4 13 S 0.63268107411869 0.63268107411869 0.36731892588131 32.065 > 5 14 S 0.13268107411869 0.36731892588131 0.13268107411869 32.065 > 6 15 S 0.38268107411869 0.88268107411869 0.38268107411869 32.065 > 7 16 S 0.86731892588131 0.63268107411869 0.13268107411869 32.065 > 8 17 S 0.86731892588131 0.86731892588131 0.36731892588131 32.065 > 1 18 S 0.88268107411869 0.11731892588131 0.11731892588131 32.065 > 2 19 S 0.61731892588131 0.11731892588131 0.38268107411869 32.065 > 3 20 S 0.61731892588131 0.38268107411869 0.11731892588131 32.065 > 4 21 S 0.13268107411869 0.13268107411869 0.36731892588131 32.065 > 5 22 S 0.63268107411869 0.86731892588131 0.13268107411869 32.065 > 6 23 S 0.88268107411869 0.38268107411869 0.38268107411869 32.065 > 7 24 S 0.36731892588131 0.13268107411869 0.13268107411869 32.065 > 8 25 S 0.86731892588131 0.36731892588131 0.86731892588131 32.065 > 1 26 S 0.88268107411869 0.61731892588131 0.61731892588131 32.065 > 2 27 S 0.61731892588131 0.61731892588131 0.88268107411869 32.065 > 3 28 S 0.61731892588131 0.88268107411869 0.61731892588131 32.065 > 4 29 S 0.13268107411869 0.63268107411869 0.86731892588131 32.065 > 5 30 S 0.63268107411869 0.36731892588131 0.63268107411869 32.065 > 6 31 S 0.88268107411869 0.88268107411869 0.88268107411869 32.065 > 7 32 S 0.36731892588131 0.63268107411869 0.63268107411869 32.065 > 8 33 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 33 34 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 34 35 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 33 36 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 34 37 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 33 38 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 34 39 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 33 40 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 34 41 Tm 0.12500000000000 0.87500000000000 0.87500000000000 168.934 > 41 42 Tm 0.12500000000000 0.62500000000000 0.62500000000000 168.934 > 42 43 Tm 0.37500000000000 0.62500000000000 0.87500000000000 168.934 > 43 44 Tm 0.37500000000000 0.87500000000000 0.62500000000000 168.934 > 44 45 Tm 0.12500000000000 0.37500000000000 0.37500000000000 168.934 > 41 46 Tm 0.12500000000000 0.12500000000000 0.12500000000000 168.934 > 42 47 Tm 0.37500000000000 0.12500000000000 0.37500000000000 168.934 > 43 48 Tm 0.37500000000000 0.37500000000000 0.12500000000000 168.934 > 44 49 Tm 0.62500000000000 0.87500000000000 0.37500000000000 168.934 > 41 50 Tm 0.62500000000000 0.62500000000000 0.12500000000000 168.934 > 42 51 Tm 0.87500000000000 0.62500000000000 0.37500000000000 168.934 > 43 52 Tm 0.87500000000000 0.87500000000000 0.12500000000000 168.934 > 44 53 Tm 0.62500000000000 0.37500000000000 0.87500000000000 168.934 > 41 54 Tm 0.62500000000000 0.12500000000000 0.62500000000000 168.934 > 42 55 Tm 0.87500000000000 0.12500000000000 0.87500000000000 168.934 > 43 56 Tm 0.87500000000000 0.37500000000000 0.62500000000000 168.934 > 44----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 6.4893021 0.0000000 0.0000000 0.0000000 6.4893021 0.0000000 0.0000000 0.0000000 6.4893021-------------------------- Born effective charges -------------------------- 1 S -2.5255764 -0.2100362 -0.2100362 -0.2100362 -2.5255764 -0.2100362 -0.2100362 -0.2100362 -2.5255764 2 S -2.5255764 0.2100362 0.2100362 0.2100362 -2.5255764 -0.2100362 0.2100362 -0.2100362 -2.5255764 3 S -2.5255764 -0.2100362 0.2100362 -0.2100362 -2.5255764 0.2100362 0.2100362 0.2100362 -2.5255764 4 S -2.5255764 0.2100362 -0.2100362 0.2100362 -2.5255764 0.2100362 -0.2100362 0.2100362 -2.5255764 5 S -2.5255764 -0.2100362 0.2100362 -0.2100362 -2.5255764 0.2100362 0.2100362 0.2100362 -2.5255764 6 S -2.5255764 0.2100362 -0.2100362 0.2100362 -2.5255764 0.2100362 -0.2100362 0.2100362 -2.5255764 7 S -2.5255764 -0.2100362 -0.2100362 -0.2100362 -2.5255764 -0.2100362 -0.2100362 -0.2100362 -2.5255764 8 S -2.5255764 0.2100362 0.2100362 0.2100362 -2.5255764 -0.2100362 0.2100362 -0.2100362 -2.5255764 9 Cd 2.5877060 0.0000000 0.0000000 0.0000000 2.5877060 0.0000000 0.0000000 0.0000000 2.5877060 10 Cd 2.5877060 0.0000000 0.0000000 0.0000000 2.5877060 0.0000000 0.0000000 0.0000000 2.5877060 11 Tm 3.7572998 -0.4395313 -0.4395313 -0.4395313 3.7572998 0.4395313 -0.4395313 0.4395313 3.7572998 12 Tm 3.7572998 0.4395313 0.4395313 0.4395313 3.7572998 0.4395313 0.4395313 0.4395313 3.7572998 13 Tm 3.7572998 -0.4395313 0.4395313 -0.4395313 3.7572998 -0.4395313 0.4395313 -0.4395313 3.7572998 14 Tm 3.7572998 0.4395313 -0.4395313 0.4395313 3.7572998 -0.4395313 -0.4395313 -0.4395313 3.7572998----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000003 (xyz) 0.00000003 (xyz) 0.00000003 (xzy)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 8 8 8 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.60, Number of G-points: 307, Lambda: 0.16Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/29) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 29Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.308 ( 0.000 0.000 -0.000) 0.000 1.308 ( 0.000 0.000 -0.000) 0.000 1.308 ( 0.000 -0.000 -0.000) 0.000 2.115 ( -0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.115 ( -0.000 -0.000 0.000) 0.000 2.444 ( 0.000 -0.000 -0.000) 0.000 2.444 ( -0.000 0.000 0.000) 0.000 2.832 ( -0.000 0.000 0.000) 0.000 2.832 ( -0.000 0.000 -0.000) 0.000 2.832 ( 0.000 -0.000 0.000) 0.000 4.527 ( -0.000 0.000 0.000) 0.000 4.527 ( 0.000 0.000 0.000) 0.000 4.527 ( 0.000 0.000 -0.000) 0.000 4.931 ( 0.000 0.000 0.000) 0.000 5.635 ( -0.000 0.000 0.000) 0.000 5.635 ( -0.000 -0.000 0.000) 0.000 5.635 ( -0.000 0.000 -0.000) 0.000 6.093 ( 0.000 -0.000 0.000) 0.000 6.093 ( 0.000 0.000 -0.000) 0.000 6.093 ( 0.000 -0.000 0.000) 0.000 6.224 ( 0.000 -0.000 -0.000) 0.000 6.224 ( -0.000 0.000 0.000) 0.000 6.224 ( -0.000 -0.000 0.000) 0.000 6.410 ( 0.000 -0.000 0.000) 0.000 6.410 ( 0.000 -0.000 0.000) 0.000 7.074 ( 0.000 0.000 0.000) 0.000 7.074 ( 0.000 -0.000 0.000) 0.000 7.513 ( -0.000 -0.000 0.000) 0.000 7.513 ( -0.000 0.000 0.000) 0.000 7.513 ( 0.000 0.000 -0.000) 0.000 8.401 ( 0.000 0.000 0.000) 0.000 8.401 ( 0.000 0.000 0.000) 0.000 8.401 ( -0.000 0.000 0.000) 0.000 8.937 ( 0.000 0.000 0.000) 0.000 8.937 ( 0.000 -0.000 0.000) 0.000 8.937 ( 0.000 0.000 0.000) 0.000 9.785 ( 0.000 0.000 0.000) 0.000 10.276 ( 0.000 0.000 -0.000) 0.000======================= Grid point 1 (2/29) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.369 ( -10.310 10.310 10.310) 17.858 0.369 ( -10.310 10.310 10.310) 17.858 0.865 ( -24.946 24.946 24.946) 43.208 1.312 ( -0.223 0.223 0.223) 0.387 1.356 ( -2.513 2.513 2.513) 4.353 1.356 ( -2.513 2.513 2.513) 4.353 2.130 ( -0.836 0.836 0.836) 1.448 2.130 ( -0.836 0.836 0.836) 1.448 2.146 ( -0.482 0.482 0.482) 0.836 2.349 ( 4.249 -4.249 -4.249) 7.359 2.349 ( 4.249 -4.249 -4.249) 7.359 2.804 ( 1.568 -1.568 -1.568) 2.716 2.947 ( -5.460 5.460 5.460) 9.457 2.947 ( -5.460 5.460 5.460) 9.457 4.481 ( 2.645 -2.645 -2.645) 4.581 4.481 ( 2.645 -2.645 -2.645) 4.581 4.508 ( 4.396 -4.396 -4.396) 7.615 4.877 ( 2.723 -2.723 -2.723) 4.717 5.648 ( -0.863 0.863 0.863) 1.495 5.648 ( -0.863 0.863 0.863) 1.495 6.098 ( -0.354 0.354 0.354) 0.614 6.116 ( -1.254 1.254 1.254) 2.171 6.116 ( -1.254 1.254 1.254) 2.171 6.240 ( -0.759 0.759 0.759) 1.315 6.240 ( -0.759 0.759 0.759) 1.315 6.249 ( -1.336 1.336 1.336) 2.314 6.430 ( -1.211 1.211 1.211) 2.098 6.430 ( -1.211 1.211 1.211) 2.098 7.053 ( 1.165 -1.165 -1.165) 2.018 7.053 ( 1.165 -1.165 -1.165) 2.018 7.085 ( -2.660 2.660 2.660) 4.607 7.539 ( -1.457 1.457 1.457) 2.523 7.541 ( -1.574 1.574 1.574) 2.725 7.541 ( -1.574 1.574 1.574) 2.725 8.420 ( -1.093 1.093 1.093) 1.893 8.420 ( -1.093 1.093 1.093) 1.893 8.918 ( 1.135 -1.135 -1.135) 1.966 8.918 ( 1.135 -1.135 -1.135) 1.966 8.975 ( -2.199 2.199 2.199) 3.808 9.716 ( 0.942 -0.942 -0.942) 1.632 9.783 ( -0.428 0.428 0.428) 0.740 10.264 ( 0.784 -0.784 -0.784) 1.357======================= Grid point 2 (3/29) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.688 ( -8.238 8.238 8.238) 14.269 0.688 ( -8.238 8.238 8.238) 14.269 1.322 ( -0.318 0.318 0.318) 0.552 1.443 ( -1.977 1.977 1.977) 3.425 1.443 ( -1.977 1.977 1.977) 3.425 1.678 ( -22.196 22.196 22.196) 38.445 2.165 ( -0.720 0.720 0.720) 1.248 2.165 ( -0.720 0.720 0.720) 1.248 2.177 ( -1.699 1.699 1.699) 2.942 2.221 ( 2.337 -2.337 -2.337) 4.048 2.221 ( 2.337 -2.337 -2.337) 4.048 2.735 ( 2.286 -2.286 -2.286) 3.959 3.149 ( -6.056 6.056 6.056) 10.489 3.149 ( -6.056 6.056 6.056) 10.489 4.256 ( 10.502 -10.502 -10.502) 18.190 4.354 ( 4.623 -4.623 -4.623) 8.006 4.354 ( 4.623 -4.623 -4.623) 8.006 4.785 ( 2.301 -2.301 -2.301) 3.986 5.703 ( -2.523 2.523 2.523) 4.370 5.703 ( -2.523 2.523 2.523) 4.370 6.116 ( -0.614 0.614 0.614) 1.063 6.154 ( -0.325 0.325 0.325) 0.563 6.154 ( -0.325 0.325 0.325) 0.563 6.264 ( -0.755 0.755 0.755) 1.307 6.264 ( -0.755 0.755 0.755) 1.307 6.304 ( -1.761 1.761 1.761) 3.050 6.495 ( -2.550 2.550 2.550) 4.416 6.495 ( -2.550 2.550 2.550) 4.416 6.999 ( 1.937 -1.937 -1.937) 3.355 6.999 ( 1.937 -1.937 -1.937) 3.355 7.200 ( -3.735 3.735 3.735) 6.469 7.603 ( -2.133 2.133 2.133) 3.695 7.614 ( -2.587 2.587 2.587) 4.481 7.614 ( -2.587 2.587 2.587) 4.481 8.471 ( -1.804 1.804 1.804) 3.124 8.471 ( -1.804 1.804 1.804) 3.124 8.861 ( 2.147 -2.147 -2.147) 3.718 8.861 ( 2.147 -2.147 -2.147) 3.718 9.079 ( -3.776 3.776 3.776) 6.540 9.647 ( 2.906 -2.906 -2.906) 5.033 9.829 ( -2.102 2.102 2.102) 3.640 10.220 ( 1.795 -1.795 -1.795) 3.109======================= Grid point 3 (4/29) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.921 ( -5.283 5.283 5.283) 9.150 0.921 ( -5.283 5.283 5.283) 9.150 1.332 ( -0.227 0.227 0.227) 0.392 1.466 ( 0.549 -0.549 -0.549) 0.951 1.466 ( 0.549 -0.549 -0.549) 0.951 2.123 ( -2.335 2.335 2.335) 4.044 2.135 ( 0.906 -0.906 -0.906) 1.570 2.135 ( 0.906 -0.906 -0.906) 1.570 2.237 ( -1.367 1.367 1.367) 2.368 2.237 ( -1.367 1.367 1.367) 2.368 2.484 ( -15.981 15.981 15.981) 27.681 2.681 ( -1.180 1.180 1.180) 2.044 3.340 ( -4.823 4.823 4.823) 8.354 3.340 ( -4.823 4.823 4.823) 8.354 3.813 ( 15.045 -15.045 -15.045) 26.059 4.189 ( 4.570 -4.570 -4.570) 7.915 4.189 ( 4.570 -4.570 -4.570) 7.915 4.728 ( 1.107 -1.107 -1.107) 1.917 5.819 ( -4.186 4.186 4.186) 7.251 5.819 ( -4.186 4.186 4.186) 7.251 6.107 ( 2.981 -2.981 -2.981) 5.164 6.107 ( 2.981 -2.981 -2.981) 5.164 6.136 ( -0.477 0.477 0.477) 0.827 6.301 ( -1.176 1.176 1.176) 2.036 6.301 ( -1.176 1.176 1.176) 2.036 6.357 ( -1.191 1.191 1.191) 2.063 6.589 ( -2.661 2.661 2.661) 4.608 6.589 ( -2.661 2.661 2.661) 4.608 6.929 ( 2.027 -2.027 -2.027) 3.511 6.929 ( 2.027 -2.027 -2.027) 3.511 7.312 ( -2.530 2.530 2.530) 4.382 7.671 ( -1.642 1.642 1.642) 2.843 7.701 ( -2.193 2.193 2.193) 3.799 7.701 ( -2.193 2.193 2.193) 3.799 8.536 ( -1.890 1.890 1.890) 3.273 8.536 ( -1.890 1.890 1.890) 3.273 8.780 ( 2.414 -2.414 -2.414) 4.180 8.780 ( 2.414 -2.414 -2.414) 4.180 9.223 ( -4.516 4.516 4.516) 7.823 9.528 ( 4.005 -4.005 -4.005) 6.936 9.918 ( -3.044 3.044 3.044) 5.272 10.141 ( 2.792 -2.792 -2.792) 4.835======================= Grid point 4 (5/29) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.020 ( -0.000 0.000 0.000) 0.000 1.020 ( -0.000 0.000 0.000) 0.000 1.336 ( -0.000 0.000 0.000) 0.000 1.444 ( -0.000 0.000 0.000) 0.000 1.444 ( -0.000 0.000 0.000) 0.000 2.122 ( -0.000 0.000 0.000) 0.000 2.122 ( -0.000 0.000 0.000) 0.000 2.149 ( -0.000 0.000 0.000) 0.000 2.264 ( -0.000 0.000 0.000) 0.000 2.264 ( -0.000 0.000 0.000) 0.000 2.608 ( -0.000 0.000 0.000) 0.000 3.054 ( 0.000 -0.000 -0.000) 0.000 3.362 ( -0.000 0.000 0.000) 0.000 3.435 ( -0.000 0.000 0.000) 0.000 3.435 ( -0.000 0.000 0.000) 0.000 4.097 ( -0.000 0.000 0.000) 0.000 4.097 ( -0.000 0.000 0.000) 0.000 4.709 ( -0.000 0.000 0.000) 0.000 5.970 ( 0.000 -0.000 -0.000) 0.000 5.970 ( 0.000 -0.000 -0.000) 0.000 5.976 ( -0.000 0.000 0.000) 0.000 5.976 ( -0.000 0.000 0.000) 0.000 6.144 ( -0.000 0.000 0.000) 0.000 6.324 ( -0.000 0.000 0.000) 0.000 6.324 ( -0.000 0.000 0.000) 0.000 6.378 ( -0.000 0.000 0.000) 0.000 6.644 ( -0.000 0.000 0.000) 0.000 6.644 ( -0.000 0.000 0.000) 0.000 6.886 ( -0.000 0.000 0.000) 0.000 6.886 ( -0.000 0.000 0.000) 0.000 7.357 ( -0.000 0.000 0.000) 0.000 7.702 ( -0.000 0.000 0.000) 0.000 7.742 ( -0.000 0.000 0.000) 0.000 7.742 ( -0.000 0.000 0.000) 0.000 8.578 ( 0.000 -0.000 -0.000) 0.000 8.578 ( 0.000 -0.000 -0.000) 0.000 8.727 ( -0.000 0.000 0.000) 0.000 8.727 ( -0.000 0.000 0.000) 0.000 9.370 ( -0.000 0.000 0.000) 0.000 9.389 ( 0.000 -0.000 -0.000) 0.000 10.013 ( 0.000 -0.000 -0.000) 0.000 10.051 ( -0.000 0.000 0.000) 0.000======================= Grid point 10 (6/29) =======================q-point: ( 0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.476 ( 0.000 -0.000 19.706) 19.706 0.476 ( 0.000 -0.000 19.706) 19.706 0.945 ( 0.000 -0.000 40.530) 40.530 1.341 ( 0.000 -0.000 2.840) 2.840 1.341 ( 0.000 -0.000 2.840) 2.840 1.386 ( 0.000 -0.000 6.488) 6.488 2.130 ( 0.000 -0.000 1.391) 1.391 2.130 ( 0.000 -0.000 1.391) 1.391 2.167 ( 0.000 -0.000 2.424) 2.424 2.251 ( -0.000 0.000 -11.201) 11.201 2.418 ( -0.000 0.000 -2.332) 2.332 2.851 ( 0.000 -0.000 1.755) 1.755 2.851 ( 0.000 -0.000 1.755) 1.755 3.004 ( 0.000 -0.000 9.785) 9.785 4.458 ( -0.000 0.000 -6.050) 6.050 4.458 ( -0.000 0.000 -6.050) 6.050 4.497 ( -0.000 0.000 -6.938) 6.938 4.851 ( -0.000 0.000 -6.900) 6.900 5.680 ( 0.000 -0.000 3.668) 3.668 5.680 ( 0.000 -0.000 3.668) 3.668 6.115 ( 0.000 -0.000 2.064) 2.064 6.115 ( 0.000 -0.000 2.064) 2.064 6.125 ( 0.000 -0.000 2.664) 2.664 6.226 ( 0.000 -0.000 0.182) 0.182 6.264 ( 0.000 -0.000 3.272) 3.272 6.264 ( 0.000 -0.000 3.272) 3.272 6.424 ( 0.000 -0.000 1.298) 1.298 6.430 ( 0.000 -0.000 1.739) 1.739 7.038 ( -0.000 0.000 -2.997) 2.997 7.056 ( -0.000 0.000 -1.650) 1.650 7.105 ( 0.000 -0.000 5.768) 5.768 7.545 ( 0.000 -0.000 2.819) 2.819 7.545 ( 0.000 -0.000 2.819) 2.819 7.555 ( 0.000 -0.000 3.340) 3.340 8.427 ( 0.000 -0.000 2.197) 2.197 8.427 ( 0.000 -0.000 2.197) 2.197 8.902 ( -0.000 0.000 -3.049) 3.049 8.902 ( -0.000 0.000 -3.049) 3.049 9.006 ( 0.000 -0.000 5.988) 5.988 9.707 ( -0.000 0.000 -1.341) 1.341 9.770 ( -0.000 0.000 -1.248) 1.248 10.258 ( -0.000 0.000 -1.755) 1.755======================= Grid point 11 (7/29) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.724 ( -2.900 2.900 16.571) 17.071 0.724 ( -2.762 2.762 17.413) 17.846 1.360 ( 1.233 -1.233 3.633) 4.029 1.371 ( -2.468 2.468 4.665) 5.826 1.487 ( -0.818 0.818 7.153) 7.246 1.588 ( -12.889 12.889 30.341) 35.395 2.134 ( -0.087 0.087 -7.812) 7.813 2.160 ( -0.769 0.769 2.135) 2.396 2.168 ( -1.120 1.120 2.170) 2.687 2.189 ( 0.533 -0.533 2.866) 2.963 2.315 ( 4.782 -4.782 -2.388) 7.172 2.817 ( 4.060 -4.060 2.112) 6.117 2.976 ( -7.367 7.367 2.383) 10.687 3.173 ( -4.462 4.462 8.146) 10.304 4.313 ( 5.472 -5.472 -10.818) 13.301 4.351 ( 1.923 -1.923 -8.487) 8.912 4.368 ( 2.816 -2.816 -8.546) 9.428 4.753 ( 0.208 -0.208 -8.147) 8.153 5.713 ( 0.518 -0.518 5.160) 5.212 5.734 ( -0.680 0.680 4.710) 4.807 6.132 ( 0.601 -0.601 2.547) 2.685 6.152 ( -0.545 0.545 2.635) 2.745 6.174 ( -0.499 0.499 2.989) 3.071 6.238 ( -0.779 0.779 -0.063) 1.103 6.295 ( 0.779 -0.779 3.067) 3.259 6.311 ( -0.501 0.501 3.721) 3.788 6.464 ( -1.706 1.706 2.420) 3.418 6.480 ( -1.928 1.928 2.695) 3.833 6.989 ( 0.724 -0.724 -3.876) 4.009 7.017 ( 1.233 -1.233 -2.463) 3.017 7.204 ( -1.684 1.684 7.362) 7.737 7.600 ( -1.174 1.174 3.807) 4.154 7.603 ( -1.542 1.542 3.983) 4.541 7.609 ( -1.109 1.109 3.801) 4.112 8.465 ( -0.786 0.786 2.725) 2.943 8.467 ( -0.946 0.946 2.862) 3.159 8.850 ( 0.855 -0.855 -4.384) 4.547 8.857 ( 0.340 -0.340 -4.320) 4.347 9.097 ( -0.887 0.887 8.173) 8.269 9.685 ( 1.738 -1.738 -1.695) 2.985 9.769 ( -2.391 2.391 -1.432) 3.672 10.222 ( 0.836 -0.836 -3.165) 3.379======================= Grid point 12 (8/29) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.942 ( -2.448 2.448 10.898) 11.435 0.977 ( -1.470 1.470 16.878) 17.006 1.371 ( 1.423 -1.423 3.418) 3.967 1.440 ( -1.381 1.381 0.957) 2.175 1.542 ( 2.328 -2.328 4.561) 5.625 2.072 ( -1.861 1.861 -2.875) 3.898 2.097 ( -3.289 3.289 4.426) 6.420 2.166 ( 2.054 -2.054 -1.198) 3.142 2.218 ( -0.546 0.546 2.090) 2.229 2.240 ( -0.196 0.196 1.358) 1.386 2.368 ( -12.441 12.441 20.495) 27.012 2.746 ( 3.959 -3.959 2.751) 6.238 3.196 ( -8.322 8.322 3.974) 12.422 3.350 ( -3.595 3.595 5.520) 7.505 3.960 ( 12.251 -12.251 -14.349) 22.496 4.192 ( 2.639 -2.639 -9.387) 10.102 4.200 ( 3.120 -3.120 -8.222) 9.331 4.676 ( -1.246 1.246 -7.551) 7.754 5.795 ( -1.933 1.933 6.544) 7.092 5.824 ( -2.277 2.277 5.265) 6.172 6.124 ( 2.150 -2.150 -0.808) 3.146 6.168 ( 2.208 -2.208 1.828) 3.619 6.185 ( 1.613 -1.613 3.067) 3.822 6.271 ( -1.679 1.679 0.572) 2.443 6.306 ( 0.198 -0.198 1.793) 1.814 6.367 ( -0.593 0.593 3.546) 3.644 6.549 ( -2.781 2.781 3.012) 4.954 6.564 ( -2.458 2.458 2.585) 4.333 6.922 ( 1.013 -1.013 -4.167) 4.406 6.950 ( 1.814 -1.814 -3.019) 3.962 7.323 ( -1.263 1.263 6.580) 6.819 7.661 ( -1.027 1.027 2.302) 2.722 7.692 ( -1.798 1.798 3.945) 4.694 7.696 ( -1.831 1.831 4.658) 5.330 8.519 ( -1.289 1.289 2.398) 3.013 8.528 ( -1.401 1.401 2.855) 3.475 8.771 ( 1.216 -1.216 -4.773) 5.073 8.789 ( 1.072 -1.072 -4.727) 4.964 9.226 ( -1.774 1.774 8.893) 9.240 9.592 ( 4.159 -4.159 -2.072) 6.237 9.843 ( -4.625 4.625 -0.436) 6.555 10.147 ( 1.677 -1.677 -4.915) 5.458======================= Grid point 13 (9/29) =======================q-point: ( 0.50 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.062 ( 0.656 -0.656 5.367) 5.446 1.143 ( 2.979 -2.979 13.694) 14.328 1.372 ( 1.408 -1.408 2.633) 3.301 1.468 ( 0.054 -0.054 2.857) 2.858 1.499 ( 3.837 -3.837 2.297) 5.892 2.072 ( -2.142 2.142 -3.994) 5.012 2.118 ( 0.425 -0.425 -1.555) 1.667 2.137 ( -0.569 0.569 -0.258) 0.846 2.244 ( -0.628 0.628 -0.215) 0.913 2.264 ( -0.123 0.123 0.312) 0.357 2.684 ( 2.912 -2.912 5.821) 7.131 2.964 ( -13.159 13.159 15.297) 24.089 3.410 ( -4.718 4.718 5.300) 8.521 3.422 ( 1.090 -1.090 -1.631) 2.244 3.485 ( 12.482 -12.482 -11.390) 21.008 4.052 ( 0.044 -0.044 -7.655) 7.656 4.082 ( 0.443 -0.443 -3.328) 3.387 4.640 ( -2.696 2.696 -6.467) 7.507 5.938 ( -3.416 3.416 7.173) 8.648 5.948 ( -3.496 3.496 4.305) 6.555 6.011 ( 4.602 -4.602 -3.882) 7.578 6.088 ( 5.701 -5.701 1.036) 8.128 6.193 ( 1.716 -1.716 4.214) 4.863 6.306 ( -0.988 0.988 -0.218) 1.414 6.323 ( -0.151 0.151 0.332) 0.395 6.405 ( 0.524 -0.524 2.376) 2.489 6.626 ( -1.060 1.060 -0.330) 1.535 6.635 ( -1.570 1.570 1.895) 2.919 6.868 ( -0.284 0.284 -2.488) 2.520 6.882 ( 0.807 -0.807 -2.471) 2.722 7.391 ( 0.801 -0.801 4.088) 4.242 7.693 ( -0.477 0.477 0.188) 0.700 7.751 ( -0.121 0.121 1.826) 1.834 7.770 ( 0.073 -0.073 3.728) 3.729 8.570 ( -1.070 1.070 1.286) 1.986 8.579 ( -0.372 0.372 0.927) 1.066 8.711 ( -0.322 0.322 -2.072) 2.122 8.715 ( 0.619 -0.619 -3.713) 3.815 9.371 ( -2.131 2.131 8.165) 8.703 9.461 ( 5.117 -5.117 -1.727) 7.440 9.956 ( -4.937 4.937 0.677) 7.015 10.038 ( 1.943 -1.943 -6.481) 7.039======================= Grid point 14 (10/29) =======================q-point: (-0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.009 ( 6.066 -6.066 -0.745) 8.610 1.129 ( 8.889 -8.889 8.351) 15.091 1.370 ( 1.336 -1.336 2.342) 3.009 1.459 ( 1.443 -1.443 1.106) 2.322 1.519 ( 0.418 -0.418 5.164) 5.197 2.076 ( -2.985 2.985 -4.685) 6.307 2.104 ( -0.692 0.692 -1.404) 1.712 2.135 ( 0.373 -0.373 -0.810) 0.966 2.242 ( 0.207 -0.207 -1.050) 1.090 2.246 ( 1.097 -1.097 -1.155) 1.935 2.683 ( 5.727 -5.727 4.172) 9.110 2.805 ( 15.441 -15.441 -9.944) 23.994 3.301 ( 2.278 -2.278 -9.543) 10.072 3.466 ( 3.864 -3.864 2.225) 5.900 3.649 ( -13.599 13.599 14.927) 24.345 4.074 ( -6.638 6.638 -1.643) 9.530 4.116 ( -4.250 4.250 0.450) 6.028 4.653 ( -3.734 3.734 -4.119) 6.698 5.851 ( 4.839 -4.839 -4.236) 8.049 5.955 ( 6.631 -6.631 1.372) 9.477 6.063 ( -3.028 3.028 1.728) 4.617 6.094 ( -2.738 2.738 6.536) 7.597 6.196 ( 2.108 -2.108 3.935) 4.937 6.308 ( 0.951 -0.951 -1.467) 1.990 6.309 ( 0.268 -0.268 -0.444) 0.584 6.392 ( 1.850 -1.850 0.334) 2.638 6.588 ( 1.539 -1.539 -4.235) 4.762 6.633 ( 2.147 -2.147 -0.760) 3.130 6.886 ( -2.259 2.259 0.003) 3.195 6.895 ( -2.585 2.585 0.580) 3.702 7.375 ( 3.281 -3.281 1.334) 4.828 7.685 ( 0.803 -0.803 -0.992) 1.508 7.732 ( 2.121 -2.121 -0.674) 3.074 7.760 ( 3.142 -3.142 1.020) 4.560 8.553 ( 1.552 -1.552 -1.475) 2.644 8.567 ( 1.672 -1.672 -0.781) 2.491 8.715 ( -2.939 2.939 -0.837) 4.241 8.753 ( -2.653 2.653 1.584) 4.073 9.308 ( 5.669 -5.669 -1.780) 8.213 9.521 ( -2.199 2.199 7.736) 8.337 9.913 ( 1.757 -1.757 -7.019) 7.446 10.079 ( -4.543 4.543 0.908) 6.489======================= Grid point 15 (11/29) =======================q-point: (-0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.806 ( 9.201 -9.201 -2.998) 13.353 0.957 ( 12.460 -12.460 4.633) 18.219 1.363 ( 1.596 -1.596 2.479) 3.353 1.427 ( 1.311 -1.311 -2.210) 2.885 1.511 ( 3.357 -3.357 -0.112) 4.748 2.001 ( 14.999 -14.999 -5.163) 21.832 2.128 ( -2.579 2.579 -0.435) 3.674 2.147 ( -4.795 4.795 -0.840) 6.833 2.200 ( 1.622 -1.622 -0.965) 2.489 2.206 ( 1.773 -1.773 -0.917) 2.670 2.240 ( 9.666 -9.666 -4.251) 14.316 2.779 ( 0.117 -0.117 7.184) 7.186 3.104 ( 4.296 -4.296 -10.102) 11.788 3.335 ( 7.780 -7.780 0.195) 11.004 4.093 ( -12.553 12.553 8.105) 19.515 4.249 ( -7.583 7.583 1.228) 10.794 4.253 ( -6.784 6.784 0.592) 9.612 4.712 ( -4.119 4.119 -1.413) 5.994 5.716 ( 3.359 -3.359 -2.574) 5.403 5.831 ( 5.845 -5.845 1.950) 8.493 6.113 ( -0.803 0.803 -0.190) 1.151 6.180 ( 2.119 -2.119 1.214) 3.234 6.188 ( 0.324 -0.324 3.705) 3.734 6.261 ( 0.752 -0.752 -1.807) 2.097 6.293 ( 1.086 -1.086 0.625) 1.658 6.339 ( 2.221 -2.221 -0.810) 3.244 6.496 ( 1.862 -1.862 -3.750) 4.583 6.554 ( 3.378 -3.378 -0.891) 4.859 6.952 ( -2.827 2.827 0.501) 4.029 6.968 ( -2.701 2.701 0.917) 3.929 7.282 ( 5.046 -5.046 -0.357) 7.145 7.639 ( 2.126 -2.126 -0.843) 3.123 7.658 ( 3.060 -3.060 -1.118) 4.470 7.671 ( 4.168 -4.168 -0.671) 5.933 8.497 ( 1.980 -1.980 -0.951) 2.958 8.507 ( 2.394 -2.394 -0.777) 3.473 8.793 ( -3.752 3.752 -0.047) 5.307 8.834 ( -2.658 2.658 1.326) 3.986 9.164 ( 5.506 -5.506 -1.033) 7.855 9.647 ( -1.606 1.606 6.495) 6.881 9.807 ( 0.597 -0.597 -6.629) 6.683 10.178 ( -3.235 3.235 0.674) 4.624======================= Grid point 16 (12/29) =======================q-point: (-0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 94Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.550 ( 11.100 -11.100 0.000) 15.697 0.677 ( 14.258 -14.258 0.000) 20.165 1.312 ( 19.349 -19.349 0.000) 27.363 1.355 ( 1.936 -1.936 0.000) 2.738 1.358 ( 1.518 -1.518 0.000) 2.147 1.497 ( 13.360 -13.360 0.000) 18.894 2.152 ( 1.863 -1.863 0.000) 2.635 2.156 ( 1.596 -1.596 0.000) 2.256 2.161 ( 0.843 -0.843 0.000) 1.192 2.217 ( -5.243 5.243 -0.000) 7.415 2.284 ( -5.900 5.900 -0.000) 8.343 2.846 ( -0.277 0.277 -0.000) 0.392 2.920 ( 4.192 -4.192 0.000) 5.929 3.143 ( 8.949 -8.949 0.000) 12.656 4.366 ( -7.761 7.761 -0.000) 10.976 4.408 ( -5.316 5.316 -0.000) 7.519 4.419 ( -6.515 6.515 -0.000) 9.214 4.803 ( -4.349 4.349 -0.000) 6.150 5.648 ( 1.309 -1.309 0.000) 1.851 5.731 ( 4.132 -4.132 0.000) 5.843 6.113 ( 0.473 -0.473 0.000) 0.669 6.135 ( 1.875 -1.875 0.000) 2.651 6.160 ( 2.407 -2.407 0.000) 3.403 6.247 ( 0.490 -0.490 0.000) 0.693 6.267 ( 1.492 -1.492 0.000) 2.109 6.286 ( 2.006 -2.006 0.000) 2.838 6.439 ( 1.220 -1.220 0.000) 1.725 6.476 ( 2.848 -2.848 0.000) 4.028 7.015 ( -2.326 2.326 -0.000) 3.289 7.028 ( -1.972 1.972 -0.000) 2.788 7.161 ( 4.891 -4.891 0.000) 6.917 7.580 ( 2.458 -2.458 0.000) 3.477 7.581 ( 3.059 -3.059 0.000) 4.326 7.584 ( 2.731 -2.731 0.000) 3.862 8.447 ( 1.826 -1.826 0.000) 2.583 8.451 ( 2.031 -2.031 0.000) 2.873 8.869 ( -2.879 2.879 -0.000) 4.071 8.894 ( -1.885 1.885 -0.000) 2.665 9.043 ( 4.380 -4.380 0.000) 6.195 9.719 ( -0.125 0.125 -0.000) 0.176 9.758 ( -1.031 1.031 -0.000) 1.458 10.239 ( -1.836 1.836 -0.000) 2.597======================= Grid point 19 (13/29) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 59Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.872 ( 0.000 -0.000 14.971) 14.971 0.872 ( 0.000 -0.000 14.971) 14.971 1.421 ( 0.000 -0.000 3.576) 3.576 1.421 ( 0.000 -0.000 3.576) 3.576 1.578 ( 0.000 -0.000 9.846) 9.846 1.812 ( 0.000 -0.000 35.079) 35.079 2.067 ( -0.000 0.000 -3.777) 3.777 2.182 ( 0.000 -0.000 3.134) 3.134 2.182 ( 0.000 -0.000 3.134) 3.134 2.241 ( 0.000 -0.000 3.987) 3.987 2.339 ( -0.000 0.000 -4.636) 4.636 2.921 ( 0.000 -0.000 4.776) 4.776 2.921 ( 0.000 -0.000 4.776) 4.776 3.171 ( 0.000 -0.000 4.173) 4.173 4.258 ( -0.000 0.000 -11.325) 11.325 4.258 ( -0.000 0.000 -11.325) 11.325 4.287 ( -0.000 0.000 -10.668) 10.668 4.631 ( -0.000 0.000 -12.091) 12.091 5.774 ( 0.000 -0.000 3.964) 3.964 5.774 ( 0.000 -0.000 3.964) 3.964 6.191 ( 0.000 -0.000 4.681) 4.681 6.191 ( 0.000 -0.000 4.681) 4.681 6.195 ( 0.000 -0.000 2.918) 2.918 6.233 ( 0.000 -0.000 0.395) 0.395 6.353 ( 0.000 -0.000 3.992) 3.992 6.353 ( 0.000 -0.000 3.992) 3.992 6.478 ( 0.000 -0.000 3.763) 3.763 6.488 ( 0.000 -0.000 3.375) 3.375 6.948 ( -0.000 0.000 -4.738) 4.738 6.997 ( -0.000 0.000 -3.541) 3.541 7.281 ( 0.000 -0.000 9.165) 9.165 7.638 ( 0.000 -0.000 5.146) 5.146 7.638 ( 0.000 -0.000 5.146) 5.146 7.641 ( 0.000 -0.000 3.615) 3.615 8.492 ( 0.000 -0.000 3.323) 3.323 8.492 ( 0.000 -0.000 3.323) 3.323 8.802 ( -0.000 0.000 -5.642) 5.642 8.802 ( -0.000 0.000 -5.642) 5.642 9.199 ( 0.000 -0.000 10.651) 10.651 9.670 ( -0.000 0.000 -1.724) 1.724 9.731 ( -0.000 0.000 -2.075) 2.075 10.186 ( -0.000 0.000 -4.868) 4.868======================= Grid point 20 (14/29) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.036 ( -0.807 0.807 11.432) 11.489 1.096 ( -4.858 4.858 13.577) 15.217 1.442 ( 1.195 -1.195 2.691) 3.177 1.454 ( 0.172 -0.172 3.514) 3.522 1.672 ( 2.006 -2.006 8.969) 9.407 2.033 ( 1.208 -1.208 -0.332) 1.740 2.139 ( 0.754 -0.754 8.532) 8.599 2.202 ( 2.228 -2.228 -1.025) 3.313 2.253 ( 0.767 -0.767 -1.082) 1.532 2.253 ( 0.505 -0.505 2.793) 2.883 2.378 ( -8.111 8.111 22.290) 25.068 2.900 ( 5.426 -5.426 5.365) 9.363 3.076 ( -6.872 6.872 6.905) 11.921 3.289 ( -5.474 5.474 1.984) 7.991 4.030 ( 7.441 -7.441 -13.506) 17.122 4.106 ( 1.058 -1.058 -12.640) 12.728 4.150 ( 1.452 -1.452 -9.187) 9.414 4.515 ( -2.304 2.304 -12.547) 12.964 5.830 ( -1.400 1.400 3.301) 3.849 5.830 ( -1.352 1.352 4.390) 4.789 6.187 ( 2.730 -2.730 1.252) 4.059 6.239 ( 0.927 -0.927 4.835) 5.010 6.244 ( -0.621 0.621 0.907) 1.263 6.258 ( -0.100 0.100 4.657) 4.659 6.364 ( 2.168 -2.168 2.670) 4.065 6.399 ( -0.389 0.389 3.428) 3.472 6.544 ( -1.293 1.293 4.744) 5.084 6.552 ( -1.534 1.534 3.562) 4.171 6.885 ( 0.489 -0.489 -5.186) 5.232 6.940 ( 0.978 -0.978 -4.388) 4.601 7.393 ( -0.406 0.406 8.729) 8.748 7.675 ( -0.066 0.066 2.091) 2.093 7.712 ( -0.964 0.964 5.207) 5.382 7.718 ( -1.403 1.403 5.673) 6.010 8.533 ( -0.298 0.298 2.955) 2.985 8.538 ( -0.713 0.713 3.047) 3.210 8.728 ( 0.442 -0.442 -5.897) 5.930 8.734 ( -0.002 0.002 -6.145) 6.145 9.328 ( -0.075 0.075 11.760) 11.760 9.645 ( 1.877 -1.877 -1.613) 3.105 9.731 ( -3.181 3.181 -1.678) 4.801 10.109 ( 0.899 -0.899 -6.919) 7.035======================= Grid point 21 (15/29) =======================q-point: ( 0.50 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.149 ( 0.499 -0.499 6.922) 6.958 1.358 ( -2.922 2.922 14.777) 15.344 1.433 ( 1.536 -1.536 1.439) 2.606 1.491 ( 0.165 -0.165 3.406) 3.414 1.666 ( 6.040 -6.040 6.230) 10.573 1.993 ( 0.876 -0.876 -3.244) 3.473 2.108 ( 1.249 -1.249 -3.579) 3.991 2.144 ( 1.199 -1.199 1.254) 2.109 2.247 ( 0.966 -0.966 -0.143) 1.373 2.267 ( -0.079 0.079 0.724) 0.732 2.839 ( -0.149 0.149 11.890) 11.892 2.877 ( -6.281 6.281 13.019) 15.761 3.347 ( -7.959 7.959 9.291) 14.594 3.390 ( -2.661 2.661 -1.009) 3.896 3.646 ( 12.580 -12.580 -12.434) 21.705 3.940 ( 0.566 -0.566 -12.435) 12.461 4.049 ( 0.468 -0.468 -3.729) 3.787 4.454 ( -4.441 4.441 -11.109) 12.761 5.913 ( -2.873 2.873 2.387) 4.713 5.943 ( -3.482 3.482 5.402) 7.309 6.094 ( 5.053 -5.053 -1.233) 7.251 6.232 ( 4.337 -4.337 3.292) 6.961 6.271 ( -0.324 0.324 1.269) 1.350 6.302 ( 0.711 -0.711 4.478) 4.590 6.340 ( 1.340 -1.340 1.100) 2.192 6.438 ( -0.012 0.012 1.931) 1.931 6.612 ( -0.487 0.487 1.635) 1.774 6.631 ( -1.446 1.446 4.196) 4.668 6.821 ( -0.282 0.282 -4.279) 4.298 6.863 ( 0.957 -0.957 -4.528) 4.726 7.475 ( 1.096 -1.096 6.317) 6.505 7.687 ( -0.124 0.124 -0.208) 0.272 7.777 ( -0.116 0.116 3.212) 3.216 7.812 ( -0.949 0.949 4.953) 5.132 8.569 ( -0.489 0.489 1.771) 1.902 8.582 ( -0.425 0.425 1.225) 1.364 8.668 ( -0.607 0.607 -3.323) 3.433 8.669 ( -0.083 0.083 -5.131) 5.132 9.461 ( 0.136 -0.136 10.660) 10.662 9.557 ( 4.091 -4.091 -0.220) 5.789 9.826 ( -5.855 5.855 -0.787) 8.318 9.991 ( 1.511 -1.511 -8.777) 9.034======================= Grid point 22 (16/29) =======================q-point: (-0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.145 ( 4.614 -4.614 1.816) 6.773 1.414 ( 1.062 -1.062 0.892) 1.747 1.442 ( 7.899 -7.899 9.161) 14.447 1.572 ( 5.952 -5.952 2.886) 8.898 1.577 ( -1.537 1.537 6.197) 6.567 1.932 ( -2.343 2.343 -7.612) 8.301 2.073 ( -0.460 0.460 -1.743) 1.861 2.142 ( 0.629 -0.629 0.822) 1.211 2.224 ( -0.404 0.404 -1.269) 1.391 2.259 ( 0.827 -0.827 -0.336) 1.217 2.853 ( 3.641 -3.641 7.975) 9.493 3.047 ( 8.147 -8.147 -4.180) 12.256 3.257 ( 6.644 -6.644 -8.082) 12.393 3.537 ( -9.367 9.367 8.825) 15.917 3.568 ( 0.306 -0.306 7.387) 7.399 3.860 ( -6.881 6.881 -8.070) 12.642 4.034 ( -1.502 1.502 -1.593) 2.655 4.480 ( -6.212 6.212 -5.549) 10.391 5.941 ( 5.577 -5.577 -1.585) 8.045 6.010 ( -2.764 2.764 1.063) 4.051 6.087 ( -2.609 2.609 4.326) 5.686 6.134 ( 5.208 -5.208 2.259) 7.704 6.278 ( 0.961 -0.961 1.022) 1.700 6.316 ( 1.304 -1.304 -0.729) 1.983 6.326 ( 1.028 -1.028 3.115) 3.437 6.432 ( 1.393 -1.393 -0.312) 1.995 6.587 ( 2.044 -2.044 -2.002) 3.516 6.672 ( 1.261 -1.261 1.198) 2.149 6.829 ( -1.883 1.883 -1.708) 3.164 6.831 ( -2.842 2.842 -0.717) 4.083 7.476 ( 3.304 -3.304 2.655) 5.375 7.683 ( -0.093 0.093 -0.732) 0.744 7.778 ( 1.834 -1.834 0.581) 2.658 7.844 ( 2.090 -2.090 2.083) 3.616 8.569 ( 0.983 -0.983 -0.898) 1.655 8.589 ( 0.464 -0.464 0.338) 0.738 8.640 ( -1.898 1.898 -2.153) 3.441 8.700 ( -2.792 2.792 0.369) 3.966 9.422 ( 5.297 -5.297 -0.601) 7.516 9.604 ( 0.005 -0.005 10.800) 10.800 9.848 ( 1.139 -1.139 -10.044) 10.173 9.963 ( -5.912 5.912 0.066) 8.361======================= Grid point 23 (17/29) =======================q-point: (-0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 95Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.998 ( 8.358 -8.358 0.000) 11.820 1.270 ( 11.514 -11.514 0.000) 16.284 1.403 ( 0.632 -0.632 0.000) 0.893 1.477 ( 3.770 -3.770 0.000) 5.332 1.588 ( 2.793 -2.793 0.000) 3.949 1.991 ( -6.131 6.131 -0.000) 8.671 2.081 ( -1.180 1.180 -0.000) 1.668 2.120 ( 1.483 -1.483 0.000) 2.097 2.230 ( 1.400 -1.400 0.000) 1.980 2.231 ( 0.121 -0.121 0.000) 0.170 2.619 ( 21.038 -21.038 0.000) 29.753 2.843 ( 1.712 -1.712 0.000) 2.421 3.134 ( 3.131 -3.131 0.000) 4.428 3.499 ( 6.303 -6.303 0.000) 8.914 3.864 ( -12.547 12.547 -0.000) 17.745 4.049 ( -10.160 10.160 -0.000) 14.368 4.098 ( -5.497 5.497 -0.000) 7.774 4.589 ( -5.575 5.575 -0.000) 7.885 5.801 ( 5.305 -5.305 0.000) 7.503 5.984 ( 6.563 -6.563 0.000) 9.281 6.078 ( -2.266 2.266 -0.000) 3.205 6.209 ( -2.627 2.627 -0.000) 3.715 6.246 ( 2.446 -2.446 0.000) 3.459 6.266 ( 2.093 -2.093 0.000) 2.959 6.323 ( 0.906 -0.906 0.000) 1.282 6.383 ( 2.194 -2.194 0.000) 3.102 6.518 ( 2.271 -2.271 0.000) 3.212 6.622 ( 2.932 -2.932 0.000) 4.147 6.886 ( -3.122 3.122 -0.000) 4.415 6.903 ( -3.340 3.340 -0.000) 4.724 7.396 ( 4.703 -4.703 0.000) 6.651 7.671 ( 0.967 -0.967 0.000) 1.368 7.723 ( 2.965 -2.965 0.000) 4.193 7.773 ( 4.518 -4.518 0.000) 6.389 8.534 ( 1.628 -1.628 0.000) 2.302 8.555 ( 2.079 -2.079 0.000) 2.940 8.703 ( -3.867 3.867 -0.000) 5.469 8.774 ( -3.171 3.171 -0.000) 4.485 9.290 ( 5.880 -5.880 0.000) 8.316 9.719 ( -0.286 0.286 -0.000) 0.405 9.722 ( 0.337 -0.337 0.000) 0.476 10.089 ( -4.895 4.895 -0.000) 6.922======================= Grid point 28 (18/29) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.147 ( 0.000 -0.000 9.033) 9.033 1.147 ( 0.000 -0.000 9.033) 9.033 1.476 ( 0.000 -0.000 0.956) 0.956 1.476 ( 0.000 -0.000 0.956) 0.956 1.810 ( 0.000 -0.000 10.201) 10.201 2.092 ( 0.000 -0.000 5.200) 5.200 2.208 ( -0.000 0.000 -6.874) 6.874 2.251 ( 0.000 -0.000 2.334) 2.334 2.251 ( 0.000 -0.000 2.334) 2.334 2.280 ( 0.000 -0.000 1.912) 1.912 2.546 ( 0.000 -0.000 25.509) 25.509 3.083 ( 0.000 -0.000 9.203) 9.203 3.083 ( 0.000 -0.000 9.203) 9.203 3.181 ( -0.000 0.000 -3.408) 3.408 3.968 ( -0.000 0.000 -13.220) 13.220 3.968 ( -0.000 0.000 -13.220) 13.220 4.072 ( -0.000 0.000 -6.456) 6.456 4.327 ( -0.000 0.000 -13.828) 13.828 5.842 ( 0.000 -0.000 1.875) 1.875 5.842 ( 0.000 -0.000 1.875) 1.875 6.241 ( 0.000 -0.000 1.103) 1.103 6.243 ( 0.000 -0.000 0.467) 0.467 6.313 ( 0.000 -0.000 5.399) 5.399 6.313 ( 0.000 -0.000 5.399) 5.399 6.421 ( 0.000 -0.000 1.606) 1.606 6.421 ( 0.000 -0.000 1.606) 1.606 6.581 ( 0.000 -0.000 4.739) 4.739 6.597 ( 0.000 -0.000 6.435) 6.435 6.829 ( -0.000 0.000 -5.621) 5.621 6.894 ( -0.000 0.000 -5.502) 5.502 7.491 ( 0.000 -0.000 8.679) 8.679 7.693 ( 0.000 -0.000 0.476) 0.476 7.762 ( 0.000 -0.000 5.202) 5.202 7.762 ( 0.000 -0.000 5.202) 5.202 8.562 ( 0.000 -0.000 2.477) 2.477 8.562 ( 0.000 -0.000 2.477) 2.477 8.665 ( -0.000 0.000 -5.690) 5.690 8.665 ( -0.000 0.000 -5.690) 5.690 9.469 ( 0.000 -0.000 12.493) 12.493 9.638 ( -0.000 0.000 -0.946) 0.946 9.686 ( -0.000 0.000 -1.404) 1.404 10.029 ( -0.000 0.000 -8.965) 8.965======================= Grid point 29 (19/29) =======================q-point: ( 0.50 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.227 ( 0.204 -0.204 4.834) 4.843 1.313 ( -6.708 6.708 5.103) 10.772 1.469 ( 0.914 -0.914 0.039) 1.293 1.515 ( -2.515 2.515 1.468) 3.848 1.877 ( 4.408 -4.408 8.405) 10.465 2.089 ( 1.893 -1.893 -6.529) 7.057 2.095 ( 5.973 -5.973 4.116) 9.397 2.211 ( 2.674 -2.674 1.109) 3.941 2.272 ( 1.427 -1.427 -1.208) 2.352 2.275 ( -0.130 0.130 0.799) 0.820 2.875 ( -5.219 5.219 16.569) 18.138 3.029 ( 4.423 -4.423 3.199) 7.025 3.273 ( -7.048 7.048 8.504) 13.102 3.279 ( -4.692 4.692 -1.710) 6.852 3.749 ( 6.986 -6.986 -9.063) 13.407 3.820 ( 0.923 -0.923 -10.438) 10.519 4.034 ( 0.062 -0.062 0.470) 0.478 4.220 ( -3.647 3.647 -11.770) 12.851 5.877 ( -1.746 1.746 0.969) 2.653 5.896 ( -3.278 3.278 1.418) 4.848 6.197 ( 4.049 -4.049 0.070) 5.727 6.258 ( -0.755 0.755 0.299) 1.109 6.347 ( 1.996 -1.996 4.013) 4.906 6.370 ( 0.115 -0.115 4.046) 4.049 6.397 ( 2.374 -2.374 -0.174) 3.361 6.440 ( -0.731 0.731 0.020) 1.035 6.641 ( -0.044 0.044 4.349) 4.350 6.675 ( -0.153 0.153 6.416) 6.419 6.763 ( -0.055 0.055 -5.297) 5.298 6.820 ( 0.544 -0.544 -6.035) 6.084 7.572 ( 0.841 -0.841 6.456) 6.565 7.679 ( 0.322 -0.322 -2.000) 2.051 7.813 ( -0.002 0.002 2.907) 2.907 7.832 ( -1.457 1.457 3.374) 3.953 8.584 ( 0.011 -0.011 1.248) 1.248 8.585 ( -0.129 0.129 0.282) 0.336 8.612 ( -0.136 0.136 -3.547) 3.552 8.618 ( -0.665 0.665 -2.266) 2.453 9.585 ( 1.344 -1.344 5.901) 6.199 9.636 ( 0.404 -0.404 4.104) 4.144 9.709 ( -2.891 2.891 1.160) 4.250 9.907 ( 0.812 -0.812 -10.601) 10.663======================= Grid point 30 (20/29) =======================q-point: (-0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 94Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.233 ( 1.888 -1.888 0.000) 2.671 1.444 ( 1.176 -1.176 0.000) 1.664 1.505 ( -5.782 5.782 -0.000) 8.176 1.601 ( -2.674 2.674 -0.000) 3.782 1.761 ( 8.408 -8.408 0.000) 11.890 1.928 ( 7.588 -7.588 0.000) 10.730 2.047 ( -0.651 0.651 -0.000) 0.920 2.183 ( 1.640 -1.640 0.000) 2.319 2.218 ( 1.312 -1.312 0.000) 1.856 2.274 ( 0.490 -0.490 0.000) 0.693 2.994 ( 2.730 -2.730 0.000) 3.861 3.040 ( -1.830 1.830 -0.000) 2.588 3.385 ( -7.378 7.378 -0.000) 10.434 3.476 ( 12.295 -12.295 0.000) 17.388 3.546 ( -10.895 10.895 -0.000) 15.408 3.705 ( 2.846 -2.846 0.000) 4.025 4.029 ( 1.135 -1.135 0.000) 1.605 4.280 ( -7.407 7.407 -0.000) 10.476 5.938 ( -2.874 2.874 -0.000) 4.064 6.008 ( -5.171 5.171 -0.000) 7.312 6.080 ( 5.823 -5.823 0.000) 8.236 6.277 ( -0.692 0.692 -0.000) 0.978 6.280 ( 5.506 -5.506 0.000) 7.787 6.352 ( 1.700 -1.700 0.000) 2.404 6.383 ( 1.119 -1.119 0.000) 1.583 6.447 ( 0.188 -0.188 0.000) 0.266 6.635 ( 2.502 -2.502 0.000) 3.539 6.719 ( 1.399 -1.399 0.000) 1.979 6.761 ( -2.484 2.484 -0.000) 3.513 6.770 ( -1.411 1.411 -0.000) 1.996 7.568 ( 2.919 -2.919 0.000) 4.127 7.667 ( -0.679 0.679 -0.000) 0.960 7.818 ( 1.017 -1.017 0.000) 1.438 7.878 ( -0.378 0.378 -0.000) 0.534 8.578 ( 0.338 -0.338 0.000) 0.478 8.592 ( -0.555 0.555 -0.000) 0.785 8.598 ( -0.202 0.202 -0.000) 0.286 8.645 ( -2.068 2.068 -0.000) 2.925 9.528 ( 4.148 -4.148 0.000) 5.866 9.736 ( -0.759 0.759 -0.000) 1.073 9.749 ( 1.344 -1.344 0.000) 1.900 9.832 ( -4.691 4.691 -0.000) 6.634======================= Grid point 40 (21/29) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.258 ( 0.000 -0.000 0.000) 0.000 1.258 ( 0.000 -0.000 0.000) 0.000 1.479 ( 0.000 -0.000 0.000) 0.000 1.479 ( 0.000 -0.000 0.000) 0.000 2.028 ( -0.000 0.000 -8.886) 8.886 2.028 ( 0.000 -0.000 8.886) 8.886 2.233 ( -0.000 0.000 -5.407) 5.407 2.233 ( 0.000 -0.000 5.407) 5.407 2.277 ( 0.000 -0.000 0.000) 0.000 2.277 ( 0.000 -0.000 0.000) 0.000 2.998 ( -0.000 0.000 -13.505) 13.505 2.998 ( 0.000 -0.000 13.505) 13.505 3.238 ( 0.000 -0.000 0.000) 0.000 3.238 ( 0.000 -0.000 0.000) 0.000 3.768 ( 0.000 -0.000 0.000) 0.000 3.768 ( 0.000 -0.000 0.000) 0.000 4.070 ( -0.000 0.000 -6.829) 6.829 4.070 ( 0.000 -0.000 6.829) 6.829 5.862 ( 0.000 -0.000 0.000) 0.000 5.862 ( 0.000 -0.000 0.000) 0.000 6.251 ( -0.000 0.000 -0.091) 0.091 6.251 ( 0.000 -0.000 0.091) 0.091 6.399 ( -0.000 0.000 -0.000) 0.000 6.399 ( -0.000 0.000 -0.000) 0.000 6.421 ( 0.000 -0.000 0.000) 0.000 6.421 ( 0.000 -0.000 0.000) 0.000 6.700 ( -0.000 0.000 -5.600) 5.600 6.700 ( 0.000 -0.000 5.600) 5.600 6.752 ( -0.000 0.000 -6.835) 6.835 6.752 ( 0.000 -0.000 6.835) 6.835 7.647 ( -0.000 0.000 -4.634) 4.634 7.647 ( 0.000 -0.000 4.634) 4.634 7.832 ( 0.000 -0.000 0.000) 0.000 7.832 ( 0.000 -0.000 0.000) 0.000 8.581 ( 0.000 -0.000 0.000) 0.000 8.581 ( 0.000 -0.000 0.000) 0.000 8.600 ( 0.000 -0.000 0.000) 0.000 8.600 ( 0.000 -0.000 0.000) 0.000 9.629 ( -0.000 0.000 -0.320) 0.320 9.629 ( 0.000 -0.000 0.320) 0.320 9.790 ( -0.000 0.000 -11.350) 11.350 9.790 ( 0.000 -0.000 11.350) 11.350======================= Grid point 90 (22/29) =======================q-point: ( 0.38 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.895 ( 0.000 1.623 16.444) 16.524 1.001 ( 0.000 10.236 12.816) 16.402 1.407 ( 0.000 1.547 2.863) 3.254 1.417 ( 0.000 -0.609 3.848) 3.896 1.564 ( 0.000 -0.818 8.139) 8.180 2.010 ( 0.000 11.314 18.461) 21.652 2.055 ( -0.000 -0.430 -5.121) 5.139 2.188 ( -0.000 -3.522 -1.121) 3.696 2.217 ( 0.000 -0.048 3.020) 3.020 2.235 ( -0.000 -3.855 0.784) 3.934 2.241 ( 0.000 7.004 11.946) 13.848 2.861 ( -0.000 -2.710 2.281) 3.543 3.019 ( 0.000 6.463 4.737) 8.013 3.317 ( 0.000 9.107 5.538) 10.658 4.129 ( -0.000 -9.925 -12.517) 15.974 4.210 ( -0.000 -4.300 -11.084) 11.889 4.232 ( -0.000 -4.851 -9.551) 10.713 4.646 ( -0.000 0.053 -9.532) 9.532 5.748 ( 0.000 -0.674 5.994) 6.032 5.838 ( 0.000 5.308 4.542) 6.986 6.141 ( -0.000 -2.837 1.969) 3.453 6.204 ( 0.000 1.058 3.782) 3.928 6.221 ( 0.000 1.489 2.752) 3.129 6.238 ( 0.000 0.191 -0.159) 0.249 6.333 ( 0.000 -1.409 3.206) 3.502 6.349 ( 0.000 0.575 3.249) 3.299 6.487 ( 0.000 0.622 3.248) 3.307 6.546 ( 0.000 3.706 3.327) 4.980 6.933 ( -0.000 -1.299 -4.535) 4.718 6.971 ( -0.000 -2.254 -3.319) 4.012 7.311 ( 0.000 2.631 7.857) 8.286 7.647 ( 0.000 0.867 2.951) 3.076 7.666 ( 0.000 1.947 4.362) 4.777 7.678 ( 0.000 3.354 5.252) 6.231 8.503 ( 0.000 0.972 2.859) 3.020 8.511 ( 0.000 1.564 3.029) 3.409 8.775 ( -0.000 -2.294 -5.224) 5.706 8.807 ( -0.000 -0.014 -5.356) 5.356 9.210 ( 0.000 1.440 9.765) 9.870 9.698 ( 0.000 1.692 -1.409) 2.202 9.727 ( -0.000 -0.341 -1.601) 1.637 10.165 ( -0.000 -1.979 -4.952) 5.333======================= Grid point 91 (23/29) =======================q-point: ( 0.50 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.085 ( 0.966 1.645 13.003) 13.142 1.225 ( 2.552 7.710 10.287) 13.107 1.437 ( 3.436 0.255 5.019) 6.088 1.467 ( -0.266 2.195 2.216) 3.130 1.610 ( 3.901 -2.171 5.213) 6.863 2.008 ( -2.891 -1.837 -3.431) 4.849 2.086 ( -0.944 -3.963 -3.140) 5.143 2.133 ( -0.988 -0.113 1.099) 1.482 2.240 ( 0.199 -0.071 1.363) 1.379 2.252 ( -0.467 -0.463 1.261) 1.422 2.685 ( -6.117 16.737 21.740) 28.110 2.830 ( 6.116 -0.292 4.985) 7.895 3.198 ( -9.441 3.131 4.396) 10.875 3.462 ( 1.306 7.733 3.025) 8.406 3.791 ( 10.283 -12.087 -13.138) 20.602 4.027 ( -1.478 -6.071 -11.447) 13.042 4.091 ( -0.666 -3.112 -6.169) 6.941 4.553 ( -3.398 -0.196 -9.785) 10.360 5.844 ( -2.372 2.269 6.596) 7.368 5.954 ( 1.004 7.352 4.315) 8.584 6.101 ( 1.972 -4.439 -0.372) 4.871 6.181 ( 3.277 -3.338 -0.338) 4.690 6.261 ( 2.105 0.605 4.761) 5.240 6.281 ( -1.164 1.713 1.279) 2.434 6.328 ( 1.623 -0.972 1.443) 2.380 6.403 ( -1.089 0.642 2.834) 3.103 6.555 ( -3.005 0.775 3.365) 4.578 6.623 ( -0.205 3.003 2.678) 4.029 6.864 ( -0.087 -1.322 -4.551) 4.740 6.898 ( 0.447 -2.579 -3.698) 4.530 7.417 ( 0.995 1.804 6.430) 6.752 7.679 ( -0.549 0.287 0.919) 1.108 7.740 ( -0.476 1.501 4.014) 4.312 7.778 ( 0.357 3.289 4.773) 5.807 8.547 ( -0.648 0.889 2.153) 2.418 8.564 ( -0.576 1.394 2.301) 2.751 8.693 ( -0.675 -2.272 -4.598) 5.173 8.738 ( 0.713 -0.433 -5.261) 5.327 9.344 ( -0.474 1.707 9.894) 10.051 9.613 ( 8.024 -0.863 -1.223) 8.163 9.804 ( -8.120 2.739 -0.540) 8.587 10.065 ( 0.515 -3.110 -6.836) 7.528======================= Grid point 92 (24/29) =======================q-point: (-0.38 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.169 ( 6.218 0.000 6.218) 8.794 1.320 ( 6.338 -0.000 6.338) 8.964 1.451 ( 6.235 -0.000 6.235) 8.818 1.515 ( 1.254 -0.000 1.254) 1.774 1.567 ( 5.538 0.000 5.538) 7.832 2.002 ( -4.069 0.000 -4.069) 5.755 2.051 ( -3.327 0.000 -3.327) 4.705 2.143 ( 0.120 0.000 0.120) 0.170 2.240 ( -0.013 0.000 -0.013) 0.019 2.261 ( -0.312 -0.000 -0.312) 0.441 2.804 ( 7.137 0.000 7.137) 10.093 3.079 ( 0.866 -0.000 0.866) 1.224 3.351 ( -0.882 0.000 -0.882) 1.247 3.426 ( 0.334 0.000 0.334) 0.473 3.523 ( 3.956 0.000 3.956) 5.594 3.915 ( -7.406 0.000 -7.406) 10.474 4.044 ( -1.676 0.000 -1.676) 2.370 4.512 ( -7.802 0.000 -7.802) 11.034 5.971 ( 0.881 -0.000 0.881) 1.246 6.000 ( 1.829 0.000 1.829) 2.586 6.066 ( 2.335 -0.000 2.335) 3.302 6.090 ( 2.117 0.000 2.117) 2.994 6.281 ( 4.742 0.000 4.742) 6.707 6.307 ( 0.324 -0.000 0.324) 0.458 6.320 ( -0.170 0.000 -0.170) 0.241 6.432 ( 0.930 -0.000 0.930) 1.315 6.610 ( -0.166 -0.000 -0.166) 0.235 6.659 ( 0.909 0.000 0.909) 1.286 6.829 ( -2.362 0.000 -2.362) 3.341 6.845 ( -1.729 0.000 -1.729) 2.445 7.460 ( 3.800 0.000 3.800) 5.374 7.688 ( -0.530 0.000 -0.530) 0.750 7.779 ( 1.632 0.000 1.632) 2.308 7.826 ( 2.488 0.000 2.488) 3.518 8.581 ( 0.069 -0.000 0.069) 0.098 8.584 ( 0.301 0.000 0.301) 0.426 8.662 ( -2.205 0.000 -2.205) 3.118 8.684 ( -1.849 0.000 -1.849) 2.614 9.461 ( 3.752 0.000 3.752) 5.305 9.507 ( 4.610 -0.000 4.610) 6.519 9.930 ( -4.700 -0.000 -4.700) 6.647 9.939 ( -3.108 0.000 -3.108) 4.395======================= Grid point 100 (25/29) =======================q-point: ( 0.50 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.226 ( 0.000 4.717 11.579) 12.503 1.228 ( 0.000 6.497 7.255) 9.739 1.453 ( 0.000 -0.754 1.100) 1.334 1.514 ( 0.000 2.532 3.329) 4.182 1.755 ( 0.000 -3.974 8.773) 9.631 2.026 ( -0.000 -4.506 2.548) 5.177 2.102 ( -0.000 -7.156 -5.458) 9.000 2.158 ( -0.000 -3.462 1.648) 3.834 2.264 ( 0.000 -0.132 0.413) 0.434 2.267 ( -0.000 -1.442 0.753) 1.627 2.727 ( 0.000 12.806 21.439) 24.973 2.969 ( 0.000 -3.308 6.616) 7.397 3.150 ( 0.000 3.924 7.078) 8.094 3.384 ( 0.000 10.368 0.521) 10.381 3.835 ( -0.000 -9.565 -12.109) 15.431 3.926 ( -0.000 -3.572 -13.094) 13.572 4.054 ( -0.000 -1.624 -4.317) 4.612 4.380 ( -0.000 2.719 -13.288) 13.563 5.869 ( 0.000 2.361 4.058) 4.695 5.913 ( 0.000 6.021 1.895) 6.312 6.185 ( -0.000 -4.753 1.397) 4.954 6.214 ( -0.000 -2.329 -0.604) 2.406 6.292 ( 0.000 -0.808 3.684) 3.772 6.328 ( 0.000 0.791 5.194) 5.254 6.387 ( -0.000 -2.450 1.255) 2.753 6.416 ( 0.000 0.006 2.167) 2.167 6.586 ( 0.000 -0.077 5.091) 5.091 6.627 ( 0.000 2.504 4.077) 4.785 6.818 ( -0.000 -0.891 -5.422) 5.495 6.875 ( -0.000 -1.611 -5.084) 5.333 7.492 ( 0.000 0.314 7.568) 7.574 7.684 ( -0.000 -0.556 -0.084) 0.563 7.776 ( 0.000 0.957 4.851) 4.944 7.799 ( 0.000 2.690 4.627) 5.353 8.564 ( 0.000 0.183 2.204) 2.212 8.574 ( 0.000 0.876 2.169) 2.339 8.652 ( -0.000 -1.076 -4.861) 4.979 8.674 ( -0.000 0.620 -5.659) 5.692 9.463 ( 0.000 -0.340 11.947) 11.952 9.668 ( 0.000 2.213 -1.088) 2.466 9.695 ( -0.000 0.727 -0.876) 1.139 10.008 ( -0.000 -1.946 -8.888) 9.099======================= Grid point 101 (26/29) =======================q-point: ( 0.62 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.291 ( 7.609 4.645 4.508) 9.989 1.433 ( 0.713 -2.842 5.148) 5.924 1.479 ( -5.752 6.020 2.827) 8.793 1.567 ( 1.146 1.375 2.038) 2.712 1.747 ( 7.453 -4.937 5.880) 10.700 1.965 ( 5.068 -3.281 -1.915) 6.334 1.995 ( -4.985 -4.637 -2.598) 7.287 2.143 ( -2.075 -2.054 -0.179) 2.925 2.244 ( 1.129 -0.376 -0.964) 1.532 2.257 ( -0.635 -1.206 -0.211) 1.380 2.979 ( 6.687 -0.312 7.518) 10.067 3.050 ( -1.837 7.467 6.430) 10.024 3.323 ( -8.455 1.554 6.724) 10.914 3.458 ( 1.438 0.190 -5.389) 5.581 3.591 ( 6.538 -0.737 0.223) 6.583 3.762 ( -2.513 -3.395 -10.745) 11.546 4.033 ( 1.229 -0.119 1.371) 1.845 4.304 ( -7.339 2.412 -10.078) 12.698 5.960 ( -0.559 4.866 2.827) 5.655 6.017 ( -2.159 6.927 1.361) 7.383 6.091 ( 5.536 -4.966 -0.406) 7.448 6.184 ( -1.521 -6.815 0.323) 6.990 6.313 ( 0.861 0.115 1.632) 1.849 6.343 ( 1.244 -2.173 -0.003) 2.504 6.377 ( 2.912 0.296 3.795) 4.793 6.442 ( -0.686 -0.194 0.298) 0.772 6.635 ( 1.357 -0.380 2.717) 3.061 6.687 ( 0.695 0.577 3.496) 3.611 6.765 ( -2.364 0.173 -3.518) 4.242 6.803 ( -0.564 -0.699 -4.337) 4.429 7.552 ( 2.674 -0.614 4.738) 5.475 7.669 ( -1.003 -0.312 -1.660) 1.965 7.821 ( 1.662 0.332 2.380) 2.922 7.863 ( -0.237 0.897 2.198) 2.386 8.582 ( 0.000 -0.013 0.412) 0.412 8.591 ( 0.606 0.142 0.127) 0.635 8.618 ( -0.798 0.305 -2.098) 2.265 8.634 ( -2.007 0.473 -1.977) 2.857 9.562 ( 4.782 -0.477 4.246) 6.413 9.623 ( 3.377 -0.471 6.666) 7.488 9.789 ( -7.864 3.330 -1.055) 8.605 9.873 ( 0.013 -2.069 -9.336) 9.562======================= Grid point 102 (27/29) =======================q-point: (-0.25 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.244 ( 12.026 1.940 0.000) 12.181 1.386 ( 2.493 -5.572 0.000) 6.104 1.534 ( -0.260 -6.863 0.000) 6.868 1.550 ( 6.399 -0.580 0.000) 6.425 1.685 ( 6.462 1.412 0.000) 6.615 1.902 ( -0.220 4.968 -0.000) 4.973 2.018 ( -4.835 -0.612 -0.000) 4.873 2.139 ( -0.415 -1.269 0.000) 1.336 2.237 ( 0.440 1.863 -0.000) 1.914 2.252 ( -0.139 -0.429 0.000) 0.451 2.950 ( 7.239 -0.973 0.000) 7.304 3.024 ( 10.631 -9.192 0.000) 14.054 3.214 ( 7.049 -4.715 0.000) 8.480 3.559 ( -6.563 0.643 -0.000) 6.595 3.625 ( -2.176 2.722 -0.000) 3.485 3.792 ( -11.050 8.723 -0.000) 14.079 4.022 ( -0.220 0.542 -0.000) 0.585 4.393 ( -11.246 2.164 -0.000) 11.452 5.947 ( 6.413 -4.393 0.000) 7.773 6.054 ( 0.373 5.766 -0.000) 5.778 6.089 ( 2.121 -8.537 0.000) 8.796 6.133 ( -3.488 4.670 -0.000) 5.829 6.306 ( 1.393 -1.859 0.000) 2.323 6.315 ( 2.338 1.611 -0.000) 2.840 6.364 ( 3.017 -0.546 0.000) 3.066 6.428 ( 1.380 -0.975 0.000) 1.689 6.594 ( 4.244 -0.985 0.000) 4.356 6.681 ( 2.352 -2.036 0.000) 3.111 6.793 ( -4.542 1.192 -0.000) 4.696 6.826 ( -3.616 2.543 -0.000) 4.421 7.514 ( 5.360 -1.698 0.000) 5.623 7.675 ( -0.920 0.249 -0.000) 0.954 7.798 ( 3.510 -0.883 0.000) 3.620 7.858 ( 2.386 -2.066 0.000) 3.156 8.570 ( 1.380 -0.312 0.000) 1.415 8.593 ( 1.065 -0.644 0.000) 1.245 8.620 ( -2.728 1.578 -0.000) 3.151 8.678 ( -4.626 0.605 -0.000) 4.666 9.468 ( 9.386 -1.149 0.000) 9.457 9.717 ( -0.673 -1.812 0.000) 1.933 9.718 ( 0.352 -1.294 0.000) 1.341 9.940 ( -8.119 4.053 -0.000) 9.075======================= Grid point 109 (28/29) =======================q-point: (-0.38 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.338 ( 0.000 6.091 -1.167) 6.202 1.338 ( -0.000 6.091 1.167) 6.202 1.509 ( 0.000 1.813 -3.285) 3.752 1.509 ( 0.000 1.813 3.285) 3.752 1.949 ( -0.000 -5.966 -7.564) 9.633 1.949 ( -0.000 -5.966 7.564) 9.633 2.131 ( 0.000 -6.346 -3.894) 7.446 2.131 ( -0.000 -6.346 3.894) 7.446 2.262 ( 0.000 -1.325 -0.007) 1.325 2.262 ( -0.000 -1.325 0.007) 1.325 3.040 ( -0.000 3.445 -4.263) 5.481 3.040 ( 0.000 3.445 4.263) 5.481 3.323 ( 0.000 4.901 -6.477) 8.123 3.323 ( 0.000 4.901 6.477) 8.123 3.700 ( -0.000 -4.412 -3.202) 5.452 3.700 ( -0.000 -4.412 3.202) 5.452 4.105 ( -0.000 2.060 -8.652) 8.894 4.105 ( 0.000 2.060 8.652) 8.894 5.924 ( 0.000 5.172 -0.776) 5.230 5.924 ( 0.000 5.172 0.776) 5.230 6.203 ( 0.000 -4.003 -0.127) 4.005 6.203 ( -0.000 -4.003 0.127) 4.005 6.368 ( -0.000 -2.661 -2.218) 3.464 6.368 ( -0.000 -2.661 2.218) 3.464 6.423 ( 0.000 0.507 -1.698) 1.772 6.423 ( 0.000 0.507 1.698) 1.772 6.698 ( -0.000 -0.236 -4.897) 4.903 6.698 ( 0.000 -0.236 4.898) 4.903 6.746 ( -0.000 -0.313 -5.977) 5.985 6.746 ( 0.000 -0.313 5.977) 5.985 7.633 ( -0.000 -0.869 -4.367) 4.453 7.633 ( 0.000 -0.869 4.367) 4.453 7.850 ( 0.000 1.114 -0.586) 1.259 7.850 ( -0.000 1.114 0.586) 1.259 8.588 ( 0.000 0.478 -0.898) 1.017 8.588 ( 0.000 0.478 0.898) 1.017 8.602 ( 0.000 0.089 -0.003) 0.089 8.602 ( -0.000 0.089 0.003) 0.089 9.647 ( 0.000 1.407 -0.884) 1.661 9.647 ( -0.000 1.407 0.884) 1.661 9.776 ( -0.000 -1.085 -10.366) 10.423 9.776 ( 0.000 -1.085 10.366) 10.423======================= Grid point 180 (29/29) =======================q-point: (-0.25 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.451 ( 0.000 0.000 -0.337) 0.337 1.451 ( 0.000 -0.000 0.337) 0.337 1.517 ( 0.000 0.000 -4.838) 4.838 1.517 ( 0.000 -0.000 4.838) 4.838 1.855 ( -0.000 -0.000 -7.059) 7.059 1.855 ( 0.000 -0.000 7.059) 7.059 2.043 ( -0.000 -0.000 -7.329) 7.329 2.043 ( 0.000 0.000 7.329) 7.329 2.244 ( -0.000 -0.000 -0.119) 0.119 2.244 ( 0.000 -0.000 0.119) 0.119 3.097 ( 0.000 -0.000 -2.684) 2.684 3.097 ( 0.000 0.000 2.684) 2.684 3.379 ( 0.000 0.000 -5.490) 5.490 3.379 ( 0.000 -0.000 5.490) 5.490 3.641 ( -0.000 -0.000 -1.647) 1.647 3.641 ( 0.000 -0.000 1.647) 1.647 4.131 ( 0.000 -0.000 -9.332) 9.332 4.131 ( 0.000 0.000 9.332) 9.332 6.054 ( 0.000 0.000 -3.119) 3.119 6.054 ( -0.000 0.000 3.119) 3.119 6.091 ( -0.000 -0.000 -1.817) 1.817 6.091 ( 0.000 -0.000 1.817) 1.817 6.329 ( -0.000 -0.000 -0.496) 0.496 6.329 ( 0.000 -0.000 0.496) 0.496 6.430 ( 0.000 -0.000 -1.505) 1.505 6.430 ( -0.000 -0.000 1.505) 1.505 6.693 ( -0.000 0.000 -4.064) 4.064 6.693 ( 0.000 -0.000 4.064) 4.064 6.743 ( -0.000 -0.000 -3.222) 3.222 6.743 ( 0.000 -0.000 3.222) 3.222 7.622 ( -0.000 -0.000 -3.565) 3.565 7.622 ( 0.000 -0.000 3.565) 3.565 7.864 ( -0.000 -0.000 -1.694) 1.694 7.864 ( 0.000 -0.000 1.694) 1.694 8.595 ( 0.000 -0.000 -1.525) 1.525 8.595 ( -0.000 -0.000 1.525) 1.525 8.602 ( -0.000 0.000 -0.530) 0.530 8.602 ( 0.000 0.000 0.530) 0.530 9.671 ( 0.000 -0.000 -5.465) 5.465 9.671 ( 0.000 0.000 5.465) 5.465 9.757 ( 0.000 -0.000 -4.898) 4.898 9.757 ( 0.000 -0.000 4.898) 4.898=================== 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 3/21504 10.0 539.279 539.279 539.279 -0.000 -0.000 0.000 3/21504 20.0 151.485 151.485 151.485 -0.000 0.000 0.000 3/21504 30.0 77.155 77.155 77.155 -0.000 0.000 0.000 3/21504 40.0 49.490 49.490 49.490 -0.000 0.000 0.000 3/21504 50.0 35.606 35.606 35.606 -0.000 0.000 0.000 3/21504 60.0 27.383 27.383 27.383 -0.000 0.000 0.000 3/21504 70.0 22.024 22.024 22.024 -0.000 0.000 0.000 3/21504 80.0 18.309 18.309 18.309 -0.000 0.000 0.000 3/21504 90.0 15.613 15.613 15.613 -0.000 0.000 0.000 3/21504 100.0 13.585 13.585 13.585 -0.000 0.000 0.000 3/21504 110.0 12.015 12.015 12.015 -0.000 0.000 0.000 3/21504 120.0 10.767 10.767 10.767 -0.000 0.000 0.000 3/21504 130.0 9.755 9.755 9.755 -0.000 0.000 0.000 3/21504 140.0 8.918 8.918 8.918 -0.000 0.000 0.000 3/21504 150.0 8.216 8.216 8.216 -0.000 0.000 0.000 3/21504 160.0 7.618 7.618 7.618 -0.000 0.000 0.000 3/21504 170.0 7.104 7.104 7.104 -0.000 0.000 0.000 3/21504 180.0 6.656 6.656 6.656 -0.000 0.000 0.000 3/21504 190.0 6.262 6.262 6.262 -0.000 0.000 0.000 3/21504 200.0 5.914 5.914 5.914 -0.000 0.000 0.000 3/21504 210.0 5.604 5.604 5.604 -0.000 0.000 0.000 3/21504 220.0 5.325 5.325 5.325 -0.000 0.000 0.000 3/21504 230.0 5.073 5.073 5.073 -0.000 0.000 0.000 3/21504 240.0 4.845 4.845 4.845 -0.000 0.000 0.000 3/21504 250.0 4.637 4.637 4.637 -0.000 0.000 0.000 3/21504 260.0 4.446 4.446 4.446 -0.000 0.000 0.000 3/21504 270.0 4.271 4.271 4.271 -0.000 0.000 0.000 3/21504 280.0 4.109 4.109 4.109 -0.000 0.000 0.000 3/21504 290.0 3.960 3.960 3.960 -0.000 0.000 0.000 3/21504 300.0 3.821 3.821 3.821 -0.000 0.000 0.000 3/21504 310.0 3.692 3.692 3.692 -0.000 0.000 0.000 3/21504 320.0 3.571 3.571 3.571 -0.000 0.000 0.000 3/21504 330.0 3.458 3.458 3.458 -0.000 0.000 0.000 3/21504 340.0 3.352 3.352 3.352 -0.000 0.000 0.000 3/21504 350.0 3.253 3.253 3.253 -0.000 0.000 0.000 3/21504 360.0 3.159 3.159 3.159 -0.000 0.000 0.000 3/21504 370.0 3.071 3.071 3.071 -0.000 0.000 0.000 3/21504 380.0 2.988 2.988 2.988 -0.000 0.000 0.000 3/21504 390.0 2.909 2.909 2.909 -0.000 0.000 0.000 3/21504 400.0 2.834 2.834 2.834 -0.000 0.000 0.000 3/21504 410.0 2.763 2.763 2.763 -0.000 0.000 0.000 3/21504 420.0 2.696 2.696 2.696 -0.000 0.000 0.000 3/21504 430.0 2.631 2.631 2.631 -0.000 0.000 0.000 3/21504 440.0 2.570 2.570 2.570 -0.000 0.000 0.000 3/21504 450.0 2.512 2.512 2.512 -0.000 0.000 0.000 3/21504 460.0 2.456 2.456 2.456 -0.000 0.000 0.000 3/21504 470.0 2.403 2.403 2.403 -0.000 0.000 0.000 3/21504 480.0 2.352 2.352 2.352 -0.000 0.000 0.000 3/21504 490.0 2.303 2.303 2.303 -0.000 0.000 0.000 3/21504 500.0 2.256 2.256 2.256 -0.000 0.000 0.000 3/21504 510.0 2.211 2.211 2.211 -0.000 0.000 0.000 3/21504 520.0 2.168 2.168 2.168 -0.000 0.000 0.000 3/21504 530.0 2.126 2.126 2.126 -0.000 0.000 0.000 3/21504 540.0 2.086 2.086 2.086 -0.000 0.000 0.000 3/21504 550.0 2.048 2.048 2.048 -0.000 0.000 0.000 3/21504 560.0 2.011 2.011 2.011 -0.000 0.000 0.000 3/21504 570.0 1.975 1.975 1.975 -0.000 0.000 0.000 3/21504 580.0 1.940 1.940 1.940 -0.000 0.000 0.000 3/21504 590.0 1.907 1.907 1.907 -0.000 0.000 0.000 3/21504 600.0 1.875 1.875 1.875 -0.000 0.000 0.000 3/21504 610.0 1.844 1.844 1.844 -0.000 0.000 0.000 3/21504 620.0 1.814 1.814 1.814 -0.000 0.000 0.000 3/21504 630.0 1.785 1.785 1.785 -0.000 0.000 0.000 3/21504 640.0 1.756 1.756 1.756 -0.000 0.000 0.000 3/21504 650.0 1.729 1.729 1.729 -0.000 0.000 0.000 3/21504 660.0 1.703 1.703 1.703 -0.000 0.000 0.000 3/21504 670.0 1.677 1.677 1.677 -0.000 0.000 0.000 3/21504 680.0 1.652 1.652 1.652 -0.000 0.000 0.000 3/21504 690.0 1.628 1.628 1.628 -0.000 0.000 0.000 3/21504 700.0 1.605 1.605 1.605 -0.000 0.000 0.000 3/21504 710.0 1.582 1.582 1.582 -0.000 0.000 0.000 3/21504 720.0 1.560 1.560 1.560 -0.000 0.000 0.000 3/21504 730.0 1.538 1.538 1.538 -0.000 0.000 0.000 3/21504 740.0 1.517 1.517 1.517 -0.000 0.000 0.000 3/21504 750.0 1.497 1.497 1.497 -0.000 0.000 0.000 3/21504 760.0 1.477 1.477 1.477 -0.000 0.000 0.000 3/21504 770.0 1.458 1.458 1.458 -0.000 0.000 0.000 3/21504 780.0 1.439 1.439 1.439 -0.000 0.000 0.000 3/21504 790.0 1.421 1.421 1.421 -0.000 0.000 0.000 3/21504 800.0 1.403 1.403 1.403 -0.000 0.000 0.000 3/21504 810.0 1.385 1.385 1.385 -0.000 0.000 0.000 3/21504 820.0 1.368 1.368 1.368 -0.000 0.000 0.000 3/21504 830.0 1.352 1.352 1.352 -0.000 0.000 0.000 3/21504 840.0 1.335 1.335 1.335 -0.000 0.000 0.000 3/21504 850.0 1.320 1.320 1.320 -0.000 0.000 0.000 3/21504 860.0 1.304 1.304 1.304 -0.000 0.000 0.000 3/21504 870.0 1.289 1.289 1.289 -0.000 0.000 0.000 3/21504 880.0 1.274 1.274 1.274 -0.000 0.000 0.000 3/21504 890.0 1.260 1.260 1.260 -0.000 0.000 0.000 3/21504 900.0 1.246 1.246 1.246 -0.000 0.000 0.000 3/21504 910.0 1.232 1.232 1.232 -0.000 0.000 0.000 3/21504 920.0 1.219 1.219 1.219 -0.000 0.000 0.000 3/21504 930.0 1.206 1.206 1.206 -0.000 0.000 0.000 3/21504 940.0 1.193 1.193 1.193 -0.000 0.000 0.000 3/21504 950.0 1.180 1.180 1.180 -0.000 0.000 0.000 3/21504 960.0 1.168 1.168 1.168 -0.000 0.000 0.000 3/21504 970.0 1.156 1.156 1.156 -0.000 0.000 0.000 3/21504 980.0 1.144 1.144 1.144 -0.000 0.000 0.000 3/21504 990.0 1.132 1.132 1.132 -0.000 0.000 0.000 3/21504 1000.0 1.121 1.121 1.121 -0.000 0.000 0.000 3/21504Thermal conductivity related properties were written into "kappa-m888.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 20:07:13]------------------------- _ ___ _ __ __| | / _ 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