# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/ec49c3a8-042a-4527-b7e2-e20b2a8ea440/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 Cs2TeI6 / Fm-3m (225) / materials id 540957](https://mdr.nims.go.jp/datasets/aaa83187-98fe-45a0-8f65-a5f5db1d32d2) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 10:07:34]-------------------------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: Fm-3m (225)Number of symmetry operations in supercell: 192------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 5.800745754999999 5.800745754999999 b 5.800745754999999 0.000000000000000 5.800745754999999 c 5.800745754999999 5.800745754999999 0.000000000000000Atomic positions (fractional): *1 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 2 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 *3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 *4 I 0.25275113094071 0.25275113094072 0.74724886905929 126.904 5 I 0.25275113094071 0.74724886905929 0.25275113094072 126.904 6 I 0.74724886905929 0.25275113094071 0.74724886905929 126.904 7 I 0.74724886905929 0.25275113094071 0.25275113094071 126.904 8 I 0.25275113094071 0.74724886905929 0.74724886905929 126.904 9 I 0.74724886905929 0.74724886905929 0.25275113094071 126.904-------------------------------- unit cell ---------------------------------Lattice vectors: a 11.601491509999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.601491509999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.601491509999997Atomic positions (fractional): *1 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 *9 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 3 10 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 3 11 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 3 12 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 3 *13 I 0.50000000000000 0.00000000000000 0.75275113094071 126.904 > 4 14 I 0.50000000000000 0.75275113094071 0.00000000000000 126.904 > 5 15 I 0.50000000000000 0.24724886905929 0.00000000000000 126.904 > 6 16 I 0.25275113094071 0.00000000000000 0.00000000000000 126.904 > 7 17 I 0.74724886905929 0.00000000000000 0.00000000000000 126.904 > 8 18 I 0.00000000000000 0.00000000000000 0.74724886905929 126.904 > 9 19 I 0.50000000000000 0.50000000000000 0.25275113094071 126.904 > 4 20 I 0.50000000000000 0.25275113094071 0.50000000000000 126.904 > 5 21 I 0.50000000000000 0.74724886905929 0.50000000000000 126.904 > 6 22 I 0.25275113094071 0.50000000000000 0.50000000000000 126.904 > 7 23 I 0.74724886905929 0.50000000000000 0.50000000000000 126.904 > 8 24 I 0.00000000000000 0.50000000000000 0.24724886905929 126.904 > 9 25 I 0.00000000000000 0.00000000000000 0.25275113094071 126.904 > 4 26 I 0.00000000000000 0.75275113094071 0.50000000000000 126.904 > 5 27 I 0.00000000000000 0.24724886905929 0.50000000000000 126.904 > 6 28 I 0.75275113094071 0.00000000000000 0.50000000000000 126.904 > 7 29 I 0.24724886905929 0.00000000000000 0.50000000000000 126.904 > 8 30 I 0.50000000000000 0.00000000000000 0.24724886905929 126.904 > 9 31 I 0.00000000000000 0.50000000000000 0.75275113094071 126.904 > 4 32 I 0.00000000000000 0.25275113094071 0.00000000000000 126.904 > 5 33 I 0.00000000000000 0.74724886905929 0.00000000000000 126.904 > 6 34 I 0.75275113094071 0.50000000000000 0.00000000000000 126.904 > 7 35 I 0.24724886905929 0.50000000000000 0.00000000000000 126.904 > 8 36 I 0.50000000000000 0.50000000000000 0.74724886905929 126.904 > 9-------------------------------- super cell --------------------------------Lattice vectors: a 11.601491509999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.601491509999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.601491509999997Atomic positions (fractional): *1 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 *9 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 3 10 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 3 11 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 3 12 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 3 *13 I 0.50000000000000 0.00000000000000 0.75275113094071 126.904 > 4 14 I 0.50000000000000 0.75275113094071 0.00000000000000 126.904 > 5 15 I 0.50000000000000 0.24724886905929 0.00000000000000 126.904 > 6 16 I 0.25275113094071 0.00000000000000 0.00000000000000 126.904 > 7 17 I 0.74724886905929 0.00000000000000 0.00000000000000 126.904 > 8 18 I 0.00000000000000 0.00000000000000 0.74724886905929 126.904 > 9 19 I 0.50000000000000 0.50000000000000 0.25275113094071 126.904 > 4 20 I 0.50000000000000 0.25275113094071 0.50000000000000 126.904 > 5 21 I 0.50000000000000 0.74724886905929 0.50000000000000 126.904 > 6 22 I 0.25275113094071 0.50000000000000 0.50000000000000 126.904 > 7 23 I 0.74724886905929 0.50000000000000 0.50000000000000 126.904 > 8 24 I 0.00000000000000 0.50000000000000 0.24724886905929 126.904 > 9 25 I 0.00000000000000 0.00000000000000 0.25275113094071 126.904 > 4 26 I 0.00000000000000 0.75275113094071 0.50000000000000 126.904 > 5 27 I 0.00000000000000 0.24724886905929 0.50000000000000 126.904 > 6 28 I 0.75275113094071 0.00000000000000 0.50000000000000 126.904 > 7 29 I 0.24724886905929 0.00000000000000 0.50000000000000 126.904 > 8 30 I 0.50000000000000 0.00000000000000 0.24724886905929 126.904 > 9 31 I 0.00000000000000 0.50000000000000 0.75275113094071 126.904 > 4 32 I 0.00000000000000 0.25275113094071 0.00000000000000 126.904 > 5 33 I 0.00000000000000 0.74724886905929 0.00000000000000 126.904 > 6 34 I 0.75275113094071 0.50000000000000 0.00000000000000 126.904 > 7 35 I 0.24724886905929 0.50000000000000 0.00000000000000 126.904 > 8 36 I 0.50000000000000 0.50000000000000 0.74724886905929 126.904 > 9----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 5.9543201 0.0000000 0.0000000 0.0000000 5.9543201 0.0000000 0.0000000 0.0000000 5.9543201-------------------------- Born effective charges -------------------------- 1 Cs 1.3767004 0.0000000 0.0000000 0.0000000 1.3767004 0.0000000 0.0000000 0.0000000 1.3767004 2 Cs 1.3767004 0.0000000 0.0000000 0.0000000 1.3767004 0.0000000 0.0000000 0.0000000 1.3767004 3 Te 4.3657356 0.0000000 0.0000000 0.0000000 4.3657356 0.0000000 0.0000000 0.0000000 4.3657356 4 I -0.4188504 0.0000000 0.0000000 0.0000000 -0.4188504 0.0000000 0.0000000 0.0000000 -2.7218674 5 I -0.4188504 0.0000000 0.0000000 0.0000000 -2.7218674 0.0000000 0.0000000 0.0000000 -0.4188504 6 I -0.4188504 0.0000000 0.0000000 0.0000000 -2.7218674 0.0000000 0.0000000 0.0000000 -0.4188504 7 I -2.7218674 0.0000000 0.0000000 0.0000000 -0.4188504 0.0000000 0.0000000 0.0000000 -0.4188504 8 I -2.7218674 0.0000000 0.0000000 0.0000000 -0.4188504 0.0000000 0.0000000 0.0000000 -0.4188504 9 I -0.4188504 0.0000000 0.0000000 0.0000000 -0.4188504 0.0000000 0.0000000 0.0000000 -2.7218674----------------------------------------------------------------------------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: 108/108Permutation basis: 1998/1998Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 55Number of blocks in projector: 56Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 42Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 13Use standard eigh solver.Tree of FC basis block matrices:- (55, 51), data: False|-- (13, 13), data: True|-- (42, 38), data: True-----Solver_atoms: 1 -- 36 / 36Time (Solver_compr_matrix_reshape): 0.000Solver_block: 80 / 80 - Time: 0.006Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.006--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 108/108Permutation basis: 1998/1998Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 55Number of blocks in projector: 56Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 42Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 13Use standard eigh solver.Tree of FC basis block matrices:- (55, 51), data: False|-- (13, 13), data: True|-- (42, 38), 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 2026-01-08 10:07:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:07:36]-------------------------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: Fm-3m (225)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 5.800745754999999 5.800745754999999 b 5.800745754999999 0.000000000000000 5.800745754999999 c 5.800745754999999 5.800745754999999 0.000000000000000Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 2 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 4 I 0.25275113094071 0.25275113094072 0.74724886905929 126.904 5 I 0.25275113094071 0.74724886905929 0.25275113094072 126.904 6 I 0.74724886905929 0.25275113094071 0.74724886905929 126.904 7 I 0.74724886905929 0.25275113094071 0.25275113094071 126.904 8 I 0.25275113094071 0.74724886905929 0.74724886905929 126.904 9 I 0.74724886905929 0.74724886905929 0.25275113094071 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 11.601491509999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.601491509999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.601491509999997Atomic positions (fractional): 1 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 9 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 9 10 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 9 11 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 9 12 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 9 13 I 0.50000000000000 0.00000000000000 0.75275113094071 126.904 > 13 14 I 0.50000000000000 0.75275113094071 0.00000000000000 126.904 > 14 15 I 0.50000000000000 0.24724886905929 0.00000000000000 126.904 > 15 16 I 0.25275113094071 0.00000000000000 0.00000000000000 126.904 > 16 17 I 0.74724886905929 0.00000000000000 0.00000000000000 126.904 > 17 18 I 0.00000000000000 0.00000000000000 0.74724886905929 126.904 > 18 19 I 0.50000000000000 0.50000000000000 0.25275113094071 126.904 > 13 20 I 0.50000000000000 0.25275113094071 0.50000000000000 126.904 > 14 21 I 0.50000000000000 0.74724886905929 0.50000000000000 126.904 > 15 22 I 0.25275113094071 0.50000000000000 0.50000000000000 126.904 > 16 23 I 0.74724886905929 0.50000000000000 0.50000000000000 126.904 > 17 24 I 0.00000000000000 0.50000000000000 0.24724886905929 126.904 > 18 25 I 0.00000000000000 0.00000000000000 0.25275113094071 126.904 > 13 26 I 0.00000000000000 0.75275113094071 0.50000000000000 126.904 > 14 27 I 0.00000000000000 0.24724886905929 0.50000000000000 126.904 > 15 28 I 0.75275113094071 0.00000000000000 0.50000000000000 126.904 > 16 29 I 0.24724886905929 0.00000000000000 0.50000000000000 126.904 > 17 30 I 0.50000000000000 0.00000000000000 0.24724886905929 126.904 > 18 31 I 0.00000000000000 0.50000000000000 0.75275113094071 126.904 > 13 32 I 0.00000000000000 0.25275113094071 0.00000000000000 126.904 > 14 33 I 0.00000000000000 0.74724886905929 0.00000000000000 126.904 > 15 34 I 0.75275113094071 0.50000000000000 0.00000000000000 126.904 > 16 35 I 0.24724886905929 0.50000000000000 0.00000000000000 126.904 > 17 36 I 0.50000000000000 0.50000000000000 0.74724886905929 126.904 > 18----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 5.9543201 0.0000000 0.0000000 0.0000000 5.9543201 0.0000000 0.0000000 0.0000000 5.9543201-------------------------- Born effective charges -------------------------- 1 Cs 1.3767004 0.0000000 0.0000000 0.0000000 1.3767004 0.0000000 0.0000000 0.0000000 1.3767004 2 Cs 1.3767004 0.0000000 0.0000000 0.0000000 1.3767004 0.0000000 0.0000000 0.0000000 1.3767004 3 Te 4.3657356 0.0000000 0.0000000 0.0000000 4.3657356 0.0000000 0.0000000 0.0000000 4.3657356 4 I -0.4188504 0.0000000 0.0000000 0.0000000 -0.4188504 0.0000000 0.0000000 0.0000000 -2.7218674 5 I -0.4188504 0.0000000 0.0000000 0.0000000 -2.7218674 0.0000000 0.0000000 0.0000000 -0.4188504 6 I -0.4188504 0.0000000 0.0000000 0.0000000 -2.7218674 0.0000000 0.0000000 0.0000000 -0.4188504 7 I -2.7218674 0.0000000 0.0000000 0.0000000 -0.4188504 0.0000000 0.0000000 0.0000000 -0.4188504 8 I -2.7218674 0.0000000 0.0000000 0.0000000 -0.4188504 0.0000000 0.0000000 0.0000000 -0.4188504 9 I -0.4188504 0.0000000 0.0000000 0.0000000 -0.4188504 0.0000000 0.0000000 0.0000000 -2.7218674----------------------------------------------------------------------------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[ 9, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 13, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000035 (zzz) -0.00000035 (zzz) -0.00000035 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 10:07:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:07:38]-------------------------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: Fm-3m (225)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 5.800745754999999 5.800745754999999 b 5.800745754999999 0.000000000000000 5.800745754999999 c 5.800745754999999 5.800745754999999 0.000000000000000Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 2 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 4 I 0.25275113094071 0.25275113094072 0.74724886905929 126.904 5 I 0.25275113094071 0.74724886905929 0.25275113094072 126.904 6 I 0.74724886905929 0.25275113094071 0.74724886905929 126.904 7 I 0.74724886905929 0.25275113094071 0.25275113094071 126.904 8 I 0.25275113094071 0.74724886905929 0.74724886905929 126.904 9 I 0.74724886905929 0.74724886905929 0.25275113094071 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 11.601491509999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.601491509999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.601491509999997Atomic positions (fractional): 1 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 9 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 9 10 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 9 11 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 9 12 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 9 13 I 0.50000000000000 0.00000000000000 0.75275113094071 126.904 > 13 14 I 0.50000000000000 0.75275113094071 0.00000000000000 126.904 > 14 15 I 0.50000000000000 0.24724886905929 0.00000000000000 126.904 > 15 16 I 0.25275113094071 0.00000000000000 0.00000000000000 126.904 > 16 17 I 0.74724886905929 0.00000000000000 0.00000000000000 126.904 > 17 18 I 0.00000000000000 0.00000000000000 0.74724886905929 126.904 > 18 19 I 0.50000000000000 0.50000000000000 0.25275113094071 126.904 > 13 20 I 0.50000000000000 0.25275113094071 0.50000000000000 126.904 > 14 21 I 0.50000000000000 0.74724886905929 0.50000000000000 126.904 > 15 22 I 0.25275113094071 0.50000000000000 0.50000000000000 126.904 > 16 23 I 0.74724886905929 0.50000000000000 0.50000000000000 126.904 > 17 24 I 0.00000000000000 0.50000000000000 0.24724886905929 126.904 > 18 25 I 0.00000000000000 0.00000000000000 0.25275113094071 126.904 > 13 26 I 0.00000000000000 0.75275113094071 0.50000000000000 126.904 > 14 27 I 0.00000000000000 0.24724886905929 0.50000000000000 126.904 > 15 28 I 0.75275113094071 0.00000000000000 0.50000000000000 126.904 > 16 29 I 0.24724886905929 0.00000000000000 0.50000000000000 126.904 > 17 30 I 0.50000000000000 0.00000000000000 0.24724886905929 126.904 > 18 31 I 0.00000000000000 0.50000000000000 0.75275113094071 126.904 > 13 32 I 0.00000000000000 0.25275113094071 0.00000000000000 126.904 > 14 33 I 0.00000000000000 0.74724886905929 0.00000000000000 126.904 > 15 34 I 0.75275113094071 0.50000000000000 0.00000000000000 126.904 > 16 35 I 0.24724886905929 0.50000000000000 0.00000000000000 126.904 > 17 36 I 0.50000000000000 0.50000000000000 0.74724886905929 126.904 > 18----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 5.9543201 0.0000000 0.0000000 0.0000000 5.9543201 0.0000000 0.0000000 0.0000000 5.9543201-------------------------- Born effective charges -------------------------- 1 Cs 1.3767004 0.0000000 0.0000000 0.0000000 1.3767004 0.0000000 0.0000000 0.0000000 1.3767004 2 Cs 1.3767004 0.0000000 0.0000000 0.0000000 1.3767004 0.0000000 0.0000000 0.0000000 1.3767004 3 Te 4.3657356 0.0000000 0.0000000 0.0000000 4.3657356 0.0000000 0.0000000 0.0000000 4.3657356 4 I -0.4188504 0.0000000 0.0000000 0.0000000 -0.4188504 0.0000000 0.0000000 0.0000000 -2.7218674 5 I -0.4188504 0.0000000 0.0000000 0.0000000 -2.7218674 0.0000000 0.0000000 0.0000000 -0.4188504 6 I -0.4188504 0.0000000 0.0000000 0.0000000 -2.7218674 0.0000000 0.0000000 0.0000000 -0.4188504 7 I -2.7218674 0.0000000 0.0000000 0.0000000 -0.4188504 0.0000000 0.0000000 0.0000000 -0.4188504 8 I -2.7218674 0.0000000 0.0000000 0.0000000 -0.4188504 0.0000000 0.0000000 0.0000000 -0.4188504 9 I -0.4188504 0.0000000 0.0000000 0.0000000 -0.4188504 0.0000000 0.0000000 0.0000000 -2.7218674----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000035 (zzz) -0.00000035 (zzz) -0.00000035 (zzz)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 7 7 7 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.57, Number of G-points: 307, Lambda: 0.14Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/20) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20Calculating 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 0.397 ( 0.000 0.000 0.000) 0.000 0.397 ( 0.000 0.000 0.000) 0.000 0.397 ( 0.000 0.000 0.000) 0.000 0.793 ( 0.000 0.000 0.000) 0.000 0.793 ( 0.000 0.000 0.000) 0.000 0.793 ( 0.000 0.000 0.000) 0.000 0.979 ( 0.000 0.000 0.000) 0.000 0.979 ( 0.000 0.000 0.000) 0.000 0.979 ( 0.000 0.000 0.000) 0.000 1.236 ( 0.000 0.000 0.000) 0.000 1.236 ( 0.000 0.000 0.000) 0.000 1.236 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.841 ( 0.000 0.000 0.000) 0.000 1.841 ( 0.000 0.000 0.000) 0.000 1.841 ( 0.000 0.000 0.000) 0.000 3.231 ( 0.000 0.000 0.000) 0.000 3.231 ( 0.000 0.000 0.000) 0.000 3.675 ( 0.000 0.000 0.000) 0.000 4.864 ( 0.000 0.000 0.000) 0.000 4.864 ( 0.000 0.000 0.000) 0.000 4.864 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/20) =======================q-point: ( 0.14 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.304 ( -7.230 7.230 7.230) 12.522 0.304 ( -7.230 7.230 7.230) 12.522 0.469 ( -3.474 3.474 3.474) 6.018 0.472 ( -3.458 3.458 3.458) 5.989 0.472 ( -3.458 3.458 3.458) 5.989 0.490 ( -11.975 11.975 11.975) 20.741 0.797 ( -0.391 0.391 0.391) 0.677 0.797 ( -0.391 0.391 0.391) 0.677 0.813 ( -1.275 1.275 1.275) 2.209 1.023 ( -2.197 2.197 2.197) 3.806 1.023 ( -2.197 2.197 2.197) 3.806 1.208 ( 1.740 -1.740 -1.740) 3.014 1.217 ( 1.032 -1.032 -1.032) 1.787 1.256 ( -1.034 1.034 1.034) 1.792 1.256 ( -1.034 1.034 1.034) 1.792 1.767 ( 0.682 -0.682 -0.682) 1.182 1.767 ( 0.682 -0.682 -0.682) 1.182 1.769 ( 0.588 -0.588 -0.588) 1.018 1.863 ( -1.352 1.352 1.352) 2.342 1.863 ( -1.352 1.352 1.352) 2.342 1.884 ( -2.330 2.330 2.330) 4.035 3.180 ( 2.757 -2.757 -2.757) 4.776 3.180 ( 2.757 -2.757 -2.757) 4.776 3.614 ( 3.293 -3.293 -3.293) 5.703 4.831 ( 1.631 -1.631 -1.631) 2.824 4.831 ( 1.631 -1.631 -1.631) 2.824 5.326 ( 1.931 -1.931 -1.931) 3.344======================= Grid point 2 (3/20) =======================q-point: ( 0.29 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.508 ( -3.722 3.722 3.722) 6.447 0.508 ( -3.722 3.722 3.722) 6.447 0.597 ( -2.597 2.597 2.597) 4.498 0.597 ( -2.597 2.597 2.597) 4.498 0.618 ( -4.217 4.217 4.217) 7.305 0.762 ( -1.958 1.958 1.958) 3.391 0.845 ( -2.506 2.506 2.506) 4.340 0.845 ( -2.506 2.506 2.506) 4.340 0.948 ( -5.399 5.399 5.399) 9.352 1.103 ( -1.320 1.320 1.320) 2.287 1.103 ( -1.320 1.320 1.320) 2.287 1.153 ( 0.178 -0.178 -0.178) 0.309 1.162 ( 1.844 -1.844 -1.844) 3.195 1.313 ( -2.083 2.083 2.083) 3.608 1.313 ( -2.083 2.083 2.083) 3.608 1.733 ( 1.109 -1.109 -1.109) 1.921 1.733 ( 1.109 -1.109 -1.109) 1.921 1.741 ( 0.842 -0.842 -0.842) 1.459 1.956 ( -3.757 3.757 3.757) 6.507 1.956 ( -3.757 3.757 3.757) 6.507 2.017 ( -4.815 4.815 4.815) 8.341 3.030 ( 5.186 -5.186 -5.186) 8.982 3.030 ( 5.186 -5.186 -5.186) 8.982 3.440 ( 5.826 -5.826 -5.826) 10.091 4.761 ( 1.888 -1.888 -1.888) 3.269 4.761 ( 1.888 -1.888 -1.888) 3.269 5.241 ( 2.310 -2.310 -2.310) 4.001======================= Grid point 3 (4/20) =======================q-point: ( 0.43 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.592 ( -1.041 1.041 1.041) 1.803 0.592 ( -1.041 1.041 1.041) 1.803 0.649 ( -0.523 0.523 0.523) 0.906 0.649 ( -0.523 0.523 0.523) 0.906 0.749 ( -2.305 2.305 2.305) 3.993 0.775 ( 0.273 -0.273 -0.273) 0.473 0.968 ( -3.491 3.491 3.491) 6.047 0.968 ( -3.491 3.491 3.491) 6.047 1.026 ( -0.170 0.170 0.170) 0.294 1.090 ( 1.820 -1.820 -1.820) 3.152 1.090 ( 1.820 -1.820 -1.820) 3.152 1.095 ( 1.388 -1.388 -1.388) 2.404 1.232 ( -2.236 2.236 2.236) 3.873 1.389 ( -1.439 1.439 1.439) 2.493 1.389 ( -1.439 1.439 1.439) 2.493 1.695 ( 0.706 -0.706 -0.706) 1.224 1.695 ( 0.706 -0.706 -0.706) 1.224 1.715 ( 0.437 -0.437 -0.437) 0.756 2.113 ( -3.586 3.586 3.586) 6.211 2.113 ( -3.586 3.586 3.586) 6.211 2.200 ( -3.814 3.814 3.814) 6.606 2.839 ( 3.979 -3.979 -3.979) 6.892 2.839 ( 3.979 -3.979 -3.979) 6.892 3.234 ( 4.030 -4.030 -4.030) 6.980 4.709 ( 0.781 -0.781 -0.781) 1.352 4.709 ( 0.781 -0.781 -0.781) 1.352 5.177 ( 0.988 -0.988 -0.988) 1.711======================= Grid point 8 (5/20) =======================q-point: ( 0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.255 ( 0.000 0.000 9.718) 9.718 0.255 ( 0.000 0.000 9.718) 9.718 0.404 ( 0.000 0.000 0.545) 0.545 0.532 ( 0.000 0.000 9.035) 9.035 0.532 ( 0.000 0.000 9.035) 9.035 0.639 ( 0.000 0.000 21.432) 21.432 0.800 ( 0.000 0.000 0.527) 0.527 0.802 ( 0.000 0.000 0.792) 0.792 0.802 ( 0.000 0.000 0.792) 0.792 0.980 ( -0.000 -0.000 -0.009) 0.009 0.980 ( -0.000 -0.000 -0.009) 0.009 1.244 ( 0.000 0.000 0.586) 0.586 1.248 ( 0.000 0.000 0.962) 0.962 1.248 ( 0.000 0.000 0.962) 0.962 1.264 ( 0.000 0.000 0.977) 0.977 1.753 ( -0.000 -0.000 -2.201) 2.201 1.753 ( -0.000 -0.000 -2.201) 2.201 1.783 ( 0.000 0.000 0.227) 0.227 1.837 ( -0.000 -0.000 -0.327) 0.327 1.837 ( -0.000 -0.000 -0.327) 0.327 1.964 ( 0.000 0.000 9.733) 9.733 3.123 ( -0.000 -0.000 -8.573) 8.573 3.236 ( 0.000 0.000 0.381) 0.381 3.616 ( -0.000 -0.000 -3.235) 3.235 4.828 ( -0.000 -0.000 -2.706) 2.706 4.828 ( -0.000 -0.000 -2.706) 2.706 5.273 ( -0.000 -0.000 -7.517) 7.517======================= Grid point 9 (6/20) =======================q-point: ( 0.29 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.441 ( -4.680 4.680 6.137) 9.026 0.458 ( -5.208 5.208 5.264) 9.053 0.468 ( -4.031 4.031 -0.020) 5.700 0.650 ( -0.236 0.236 7.403) 7.411 0.662 ( -1.176 1.176 8.433) 8.596 0.787 ( 0.786 -0.786 2.734) 2.952 0.829 ( -1.160 1.160 3.141) 3.544 0.832 ( -1.362 1.362 2.128) 2.870 0.925 ( -3.880 3.880 10.569) 11.908 1.016 ( -2.711 2.711 -0.431) 3.858 1.037 ( -3.860 3.860 -1.481) 5.655 1.201 ( 2.326 -2.326 -0.094) 3.291 1.212 ( 2.691 -2.691 0.527) 3.842 1.297 ( -1.214 1.214 1.939) 2.590 1.304 ( -1.713 1.713 1.996) 3.139 1.716 ( 0.245 -0.245 -2.963) 2.983 1.719 ( 0.069 -0.069 -2.911) 2.913 1.773 ( 1.052 -1.052 0.289) 1.515 1.860 ( -2.425 2.425 -0.178) 3.434 1.874 ( -3.451 3.451 0.075) 4.882 2.102 ( -0.749 0.749 9.563) 9.622 2.979 ( 2.493 -2.493 -7.268) 8.078 3.184 ( 4.580 -4.580 0.192) 6.481 3.523 ( 4.593 -4.593 -2.751) 7.053 4.767 ( 1.462 -1.462 -3.099) 3.725 4.774 ( 1.202 -1.202 -2.975) 3.426 5.178 ( -1.132 1.132 -9.874) 10.003======================= Grid point 10 (7/20) =======================q-point: ( 0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.558 ( -3.101 3.101 -0.836) 4.464 0.584 ( -2.566 2.566 2.498) 4.405 0.587 ( -1.594 1.594 2.533) 3.391 0.696 ( 1.254 -1.254 3.028) 3.510 0.774 ( -0.923 0.923 5.385) 5.540 0.787 ( 0.678 -0.678 0.254) 0.992 0.928 ( -2.956 2.956 3.365) 5.367 0.930 ( -2.645 2.645 4.298) 5.697 1.029 ( -0.046 0.046 0.667) 0.670 1.060 ( -1.078 1.078 -1.772) 2.338 1.142 ( 2.216 -2.216 0.779) 3.229 1.143 ( 1.913 -1.913 -1.479) 3.083 1.178 ( -3.880 3.880 3.864) 6.712 1.355 ( -1.741 1.741 0.575) 2.528 1.369 ( -1.587 1.587 1.104) 2.501 1.678 ( -0.142 0.142 -2.414) 2.422 1.687 ( -0.349 0.349 -2.293) 2.345 1.741 ( 1.645 -1.645 0.216) 2.336 1.966 ( -6.050 6.050 0.457) 8.569 2.014 ( -6.822 6.822 1.142) 9.715 2.158 ( -0.572 0.572 -5.780) 5.836 2.906 ( 2.724 -2.724 8.113) 8.982 3.021 ( 8.129 -8.129 -0.398) 11.504 3.341 ( 6.777 -6.777 -1.883) 9.767 4.703 ( 0.607 -0.607 -2.487) 2.631 4.714 ( 0.870 -0.870 -1.939) 2.296 5.100 ( -2.231 2.231 -8.696) 9.251======================= Grid point 11 (8/20) =======================q-point: (-0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.592 ( -0.591 0.591 -0.836) 1.183 0.615 ( 0.631 -0.631 0.730) 1.153 0.637 ( -0.629 0.629 -0.066) 0.893 0.669 ( 2.496 -2.496 -0.227) 3.537 0.785 ( 0.089 -0.089 1.642) 1.647 0.822 ( 1.855 -1.855 2.834) 3.862 0.975 ( 0.820 -0.820 -3.004) 3.220 1.004 ( 0.716 -0.716 -1.202) 1.572 1.026 ( 0.228 -0.228 -0.139) 0.351 1.060 ( -1.231 1.231 0.382) 1.783 1.066 ( 0.855 -0.855 -0.392) 1.272 1.141 ( 0.430 -0.430 4.939) 4.976 1.241 ( 0.740 -0.740 -1.807) 2.088 1.381 ( 0.208 -0.208 -2.498) 2.516 1.388 ( -0.949 0.949 -0.518) 1.438 1.679 ( -1.231 1.231 -0.160) 1.748 1.687 ( -0.714 0.714 -0.172) 1.024 1.708 ( 0.648 -0.648 -0.201) 0.938 1.999 ( 0.637 -0.637 -12.971) 13.002 2.126 ( -4.415 4.415 0.434) 6.259 2.199 ( -3.753 3.753 0.339) 5.319 2.828 ( 5.116 -5.116 -0.337) 7.243 2.956 ( 3.474 -3.474 8.330) 9.671 3.265 ( 0.242 -0.242 7.876) 7.884 4.684 ( -1.090 1.090 -1.379) 2.069 4.693 ( -0.449 0.449 -0.512) 0.815 5.087 ( -3.715 3.715 -5.220) 7.406======================= Grid point 12 (9/20) =======================q-point: (-0.29 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.541 ( 4.663 -4.663 -3.552) 7.490 0.568 ( 1.929 -1.929 -0.641) 2.802 0.602 ( 1.679 -1.679 -1.325) 2.720 0.610 ( 1.838 -1.838 -1.983) 3.269 0.768 ( 4.715 -4.715 2.824) 7.241 0.799 ( 1.153 -1.153 1.668) 2.332 0.867 ( 3.137 -3.137 -3.891) 5.901 0.904 ( 3.327 -3.327 -1.591) 4.966 1.014 ( 1.439 -1.439 -0.906) 2.227 1.048 ( 0.947 -0.947 -4.132) 4.343 1.117 ( -2.148 2.148 0.676) 3.111 1.152 ( 1.752 -1.752 -1.651) 2.977 1.197 ( 0.831 -0.831 4.677) 4.822 1.311 ( 1.575 -1.575 -4.147) 4.707 1.374 ( 1.978 -1.978 0.232) 2.807 1.699 ( -0.878 0.878 0.064) 1.243 1.719 ( -1.448 1.448 0.604) 2.135 1.725 ( -1.291 1.291 0.229) 1.841 1.864 ( -0.045 0.045 -6.595) 6.595 2.103 ( 5.593 -5.593 -0.239) 7.913 2.156 ( 5.948 -5.948 -0.602) 8.433 2.849 ( -6.122 6.122 0.240) 8.661 3.033 ( -3.932 3.932 3.899) 6.792 3.419 ( -2.592 2.592 7.601) 8.439 4.722 ( -1.867 1.867 0.314) 2.659 4.723 ( -2.559 2.559 0.093) 3.621 5.149 ( -4.578 4.578 -1.787) 6.716======================= Grid point 13 (10/20) =======================q-point: (-0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.357 ( 6.703 -6.703 0.000) 9.480 0.473 ( 5.584 -5.584 0.000) 7.897 0.520 ( 3.652 -3.652 0.000) 5.164 0.525 ( 3.527 -3.527 0.000) 4.989 0.634 ( 7.140 -7.140 0.000) 10.097 0.736 ( 6.726 -6.726 0.000) 9.512 0.798 ( 0.645 -0.645 0.000) 0.912 0.835 ( 1.777 -1.777 0.000) 2.513 0.864 ( 6.422 -6.422 0.000) 9.082 0.987 ( 0.433 -0.433 0.000) 0.612 1.122 ( 3.330 -3.330 0.000) 4.709 1.175 ( -2.235 2.235 -0.000) 3.161 1.207 ( -0.367 0.367 -0.000) 0.519 1.253 ( 0.488 -0.488 0.000) 0.690 1.314 ( 2.671 -2.671 0.000) 3.778 1.733 ( -1.581 1.581 -0.000) 2.236 1.755 ( -1.037 1.037 -0.000) 1.466 1.756 ( -0.962 0.962 -0.000) 1.360 1.832 ( -0.334 0.334 -0.000) 0.472 1.951 ( 5.216 -5.216 0.000) 7.377 1.990 ( 6.018 -6.018 0.000) 8.511 3.034 ( -7.389 7.389 -0.000) 10.450 3.166 ( -3.452 3.452 -0.000) 4.882 3.544 ( -3.867 3.867 -0.000) 5.469 4.782 ( -2.554 2.554 -0.000) 3.612 4.794 ( -2.588 2.588 -0.000) 3.659 5.250 ( -4.120 4.120 -0.000) 5.827======================= Grid point 16 (11/20) =======================q-point: ( 0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.420 ( 0.000 0.000 0.654) 0.654 0.468 ( 0.000 0.000 7.499) 7.499 0.468 ( 0.000 0.000 7.499) 7.499 0.737 ( 0.000 0.000 4.972) 4.972 0.737 ( 0.000 0.000 4.972) 4.972 0.814 ( 0.000 0.000 0.456) 0.456 0.845 ( 0.000 0.000 3.560) 3.560 0.845 ( 0.000 0.000 3.560) 3.560 0.983 ( 0.000 0.000 0.797) 0.797 0.983 ( 0.000 0.000 0.797) 0.797 1.024 ( 0.000 0.000 10.577) 10.577 1.260 ( -0.000 -0.000 -1.503) 1.503 1.261 ( 0.000 0.000 0.721) 0.721 1.281 ( 0.000 0.000 1.561) 1.561 1.281 ( 0.000 0.000 1.561) 1.561 1.675 ( -0.000 -0.000 -3.891) 3.891 1.675 ( -0.000 -0.000 -3.891) 3.891 1.790 ( 0.000 0.000 0.329) 0.329 1.827 ( -0.000 -0.000 -0.410) 0.410 1.827 ( -0.000 -0.000 -0.410) 0.410 2.144 ( -0.000 -0.000 -2.755) 2.755 2.992 ( 0.000 0.000 5.680) 5.680 3.247 ( 0.000 0.000 0.473) 0.473 3.566 ( -0.000 -0.000 -0.853) 0.853 4.748 ( -0.000 -0.000 -3.356) 3.356 4.748 ( -0.000 -0.000 -3.356) 3.356 4.997 ( -0.000 -0.000 -14.483) 14.483======================= Grid point 17 (12/20) =======================q-point: ( 0.43 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.468 ( -2.939 2.939 0.058) 4.157 0.580 ( -1.690 1.690 4.720) 5.291 0.581 ( -1.803 1.803 4.363) 5.054 0.754 ( 0.725 -0.725 1.312) 1.666 0.787 ( -1.533 1.533 1.162) 2.460 0.810 ( 0.666 -0.666 0.216) 0.966 0.919 ( -1.948 1.948 3.756) 4.658 0.940 ( -2.451 2.451 4.409) 5.609 1.010 ( -0.743 0.743 0.579) 1.199 1.018 ( -0.815 0.815 1.334) 1.763 1.132 ( -0.515 0.515 3.470) 3.546 1.215 ( 1.451 -1.451 1.010) 2.287 1.219 ( 2.444 -2.444 1.743) 3.871 1.320 ( -1.267 1.267 0.275) 1.813 1.339 ( -1.661 1.661 0.352) 2.375 1.632 ( -0.517 0.517 -3.414) 3.492 1.636 ( -0.753 0.753 -3.438) 3.599 1.780 ( 1.088 -1.088 0.254) 1.560 1.856 ( -2.892 2.892 -0.125) 4.091 1.877 ( -4.386 4.386 0.117) 6.204 2.033 ( 0.328 -0.328 -12.700) 12.709 3.124 ( 1.473 -1.473 16.724) 16.853 3.188 ( 5.089 -5.089 0.146) 7.198 3.486 ( 5.485 -5.485 -0.542) 7.775 4.682 ( 1.175 -1.175 -4.340) 4.648 4.704 ( 0.463 -0.463 -2.356) 2.445 4.878 ( -4.338 4.338 -12.305) 13.749======================= Grid point 18 (13/20) =======================q-point: ( 0.57 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.539 ( -2.653 2.653 -0.401) 3.774 0.630 ( 0.053 -0.053 0.632) 0.636 0.638 ( -0.198 0.198 1.333) 1.362 0.749 ( 2.816 -2.816 0.930) 4.090 0.801 ( -0.909 0.909 1.434) 1.926 0.850 ( -2.102 2.102 1.128) 3.179 0.984 ( 1.523 -1.523 0.941) 2.350 1.008 ( 0.468 -0.468 1.216) 1.384 1.027 ( -1.468 1.468 -0.737) 2.203 1.029 ( -0.532 0.532 -0.211) 0.781 1.095 ( 2.237 -2.237 -2.069) 3.780 1.221 ( 0.782 -0.782 4.960) 5.082 1.234 ( -0.015 0.015 0.149) 0.151 1.344 ( -0.125 0.125 -3.225) 3.230 1.350 ( -1.456 1.456 0.335) 2.086 1.634 ( -1.770 1.770 -0.889) 2.656 1.640 ( -1.907 1.907 -1.231) 2.965 1.746 ( 1.785 -1.785 0.103) 2.526 1.873 ( 0.415 -0.415 -8.629) 8.649 1.975 ( -6.532 6.532 0.229) 9.241 2.046 ( -7.822 7.822 0.521) 11.074 3.013 ( 8.517 -8.517 -0.179) 12.046 3.190 ( 7.917 -7.917 5.120) 12.312 3.394 ( 1.661 -1.661 7.106) 7.485 4.622 ( -1.159 1.159 -3.905) 4.235 4.678 ( -0.063 0.063 -0.845) 0.850 4.898 ( -5.541 5.541 -5.125) 9.364======================= Grid point 19 (14/20) =======================q-point: (-0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.579 ( -0.667 0.667 -0.000) 0.943 0.623 ( 0.656 -0.656 0.000) 0.928 0.636 ( 0.851 -0.851 0.000) 1.204 0.648 ( 4.927 -4.927 0.000) 6.968 0.840 ( 0.064 -0.064 0.000) 0.091 0.884 ( 1.105 -1.105 0.000) 1.563 0.905 ( 3.438 -3.438 0.000) 4.862 0.967 ( 2.698 -2.698 0.000) 3.815 1.027 ( -0.252 0.252 -0.000) 0.357 1.028 ( 1.506 -1.506 0.000) 2.130 1.066 ( -1.841 1.841 -0.000) 2.604 1.203 ( 2.160 -2.160 0.000) 3.055 1.268 ( 0.108 -0.108 0.000) 0.153 1.288 ( 0.973 -0.973 0.000) 1.376 1.390 ( -0.887 0.887 -0.000) 1.254 1.679 ( -1.959 1.959 -0.000) 2.771 1.684 ( -1.961 1.961 -0.000) 2.773 1.705 ( 1.229 -1.229 0.000) 1.738 1.817 ( -0.117 0.117 -0.000) 0.165 2.132 ( -4.065 4.065 -0.000) 5.749 2.206 ( -2.920 2.920 -0.000) 4.130 2.824 ( 4.807 -4.807 0.000) 6.798 3.032 ( 3.891 -3.891 0.000) 5.503 3.444 ( -0.304 0.304 -0.000) 0.430 4.651 ( -2.732 2.732 -0.000) 3.864 4.687 ( -1.015 1.015 -0.000) 1.436 5.007 ( -5.531 5.531 -0.000) 7.821======================= Grid point 24 (15/20) =======================q-point: ( 0.43 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.432 ( 0.000 0.000 0.283) 0.283 0.617 ( 0.000 0.000 4.251) 4.251 0.617 ( 0.000 0.000 4.251) 4.251 0.756 ( -0.000 -0.000 -1.375) 1.375 0.756 ( -0.000 -0.000 -1.375) 1.375 0.821 ( 0.000 0.000 0.130) 0.130 0.914 ( 0.000 0.000 0.833) 0.833 0.914 ( 0.000 0.000 0.833) 0.833 1.055 ( 0.000 0.000 3.548) 3.548 1.055 ( 0.000 0.000 3.548) 3.548 1.147 ( -0.000 -0.000 -1.258) 1.258 1.258 ( 0.000 0.000 3.133) 3.133 1.275 ( 0.000 0.000 0.317) 0.317 1.315 ( 0.000 0.000 0.976) 0.976 1.315 ( 0.000 0.000 0.976) 0.976 1.582 ( -0.000 -0.000 -2.892) 2.892 1.582 ( -0.000 -0.000 -2.892) 2.892 1.797 ( 0.000 0.000 0.163) 0.163 1.819 ( -0.000 -0.000 -0.168) 0.168 1.819 ( -0.000 -0.000 -0.168) 0.168 1.891 ( -0.000 -0.000 -9.766) 9.766 3.256 ( 0.000 0.000 0.210) 0.210 3.344 ( 0.000 0.000 14.103) 14.103 3.559 ( -0.000 -0.000 -0.011) 0.011 4.629 ( -0.000 -0.000 -12.092) 12.092 4.684 ( -0.000 -0.000 -1.484) 1.484 4.684 ( -0.000 -0.000 -1.484) 1.484======================= Grid point 25 (16/20) =======================q-point: (-0.43 -0.57 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.469 ( -2.522 2.522 -0.000) 3.566 0.642 ( 0.370 -0.370 0.000) 0.523 0.648 ( -0.030 0.030 -0.000) 0.043 0.767 ( -1.643 1.643 -0.000) 2.323 0.786 ( -2.821 2.821 -0.000) 3.989 0.809 ( 1.187 -1.187 0.000) 1.678 0.954 ( -2.633 2.633 -0.000) 3.724 0.971 ( -3.379 3.379 -0.000) 4.779 1.052 ( 1.705 -1.705 0.000) 2.412 1.055 ( 1.923 -1.923 0.000) 2.720 1.125 ( 1.035 -1.035 0.000) 1.464 1.258 ( 1.425 -1.425 0.000) 2.015 1.273 ( 0.194 -0.194 0.000) 0.275 1.318 ( 0.298 -0.298 0.000) 0.421 1.331 ( -0.613 0.613 -0.000) 0.866 1.582 ( -1.514 1.514 -0.000) 2.140 1.583 ( -1.590 1.590 -0.000) 2.248 1.783 ( 1.106 -1.106 0.000) 1.564 1.823 ( 0.206 -0.206 0.000) 0.291 1.855 ( -3.105 3.105 -0.000) 4.391 1.881 ( -5.000 5.000 -0.000) 7.071 3.190 ( 5.318 -5.318 0.000) 7.521 3.403 ( 4.260 -4.260 0.000) 6.025 3.493 ( 3.467 -3.467 0.000) 4.903 4.558 ( -0.933 0.933 -0.000) 1.319 4.673 ( 0.127 -0.127 0.000) 0.180 4.736 ( -4.458 4.458 -0.000) 6.304======================= Grid point 68 (17/20) =======================q-point: ( 0.43 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.504 ( 0.000 5.428 0.248) 5.434 0.530 ( 0.000 4.492 5.610) 7.187 0.559 ( 0.000 3.071 2.800) 4.156 0.693 ( -0.000 -2.684 4.618) 5.341 0.784 ( 0.000 3.382 2.889) 4.448 0.825 ( 0.000 1.902 0.966) 2.133 0.857 ( 0.000 0.534 5.667) 5.692 0.906 ( 0.000 3.020 4.409) 5.344 0.993 ( 0.000 0.931 0.262) 0.967 1.037 ( 0.000 0.601 1.442) 1.563 1.102 ( 0.000 6.312 3.041) 7.007 1.152 ( -0.000 -4.628 -0.283) 4.637 1.259 ( 0.000 0.627 1.168) 1.326 1.275 ( 0.000 -0.415 1.262) 1.329 1.363 ( 0.000 2.818 0.744) 2.915 1.678 ( -0.000 0.159 -3.930) 3.934 1.682 ( -0.000 0.542 -2.326) 2.388 1.762 ( -0.000 -2.274 0.260) 2.289 1.823 ( -0.000 -0.271 -0.337) 0.433 1.988 ( 0.000 12.473 0.940) 12.508 2.153 ( -0.000 0.802 -4.421) 4.494 2.929 ( -0.000 -5.720 6.892) 8.957 3.121 ( -0.000 -8.815 -0.121) 8.815 3.483 ( -0.000 -3.431 -1.138) 3.614 4.717 ( -0.000 -1.623 -2.829) 3.262 4.718 ( -0.000 -2.287 -3.183) 3.920 5.052 ( -0.000 1.842 -11.164) 11.315======================= Grid point 69 (18/20) =======================q-point: ( 0.57 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.567 ( -1.062 3.974 -1.070) 4.251 0.593 ( -0.757 -1.191 0.379) 1.461 0.640 ( -0.077 2.415 2.561) 3.521 0.713 ( 0.037 -1.594 3.732) 4.058 0.814 ( 2.551 0.760 0.415) 2.694 0.855 ( 1.295 2.731 1.844) 3.540 0.933 ( -2.759 -0.423 0.899) 2.932 1.003 ( -0.395 2.400 4.025) 4.703 1.027 ( -1.444 1.006 -0.064) 1.761 1.037 ( -0.537 -0.088 -0.115) 0.556 1.085 ( -0.046 -3.541 -1.027) 3.687 1.204 ( 0.394 1.973 1.919) 2.780 1.227 ( 2.901 0.054 1.814) 3.422 1.335 ( -3.497 0.722 0.166) 3.574 1.373 ( 0.049 0.141 -1.923) 1.929 1.636 ( -1.095 0.091 -3.511) 3.680 1.686 ( 0.011 2.662 -0.226) 2.672 1.727 ( 0.438 -3.105 0.126) 3.139 1.865 ( -7.666 0.175 0.120) 7.669 2.014 ( 0.331 -0.606 -13.175) 13.193 2.172 ( -0.034 10.135 0.912) 10.176 2.889 ( 0.381 -9.908 1.776) 10.073 3.128 ( 3.154 -0.075 13.764) 14.121 3.392 ( 8.263 -1.384 0.387) 8.387 4.661 ( -0.997 -1.285 -2.393) 2.893 4.675 ( -0.832 -0.622 -2.300) 2.524 4.969 ( -3.756 0.891 -8.331) 9.182======================= Grid point 76 (19/20) =======================q-point: ( 0.57 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.498 ( -0.000 4.272 -0.146) 4.274 0.613 ( -0.000 -1.256 1.196) 1.735 0.645 ( 0.000 1.774 2.603) 3.150 0.766 ( 0.000 0.065 2.368) 2.369 0.811 ( -0.000 3.386 0.526) 3.427 0.823 ( -0.000 1.613 -1.293) 2.068 0.957 ( 0.000 3.057 -0.152) 3.061 0.975 ( -0.000 -3.255 2.614) 4.175 1.024 ( -0.000 2.523 -0.556) 2.584 1.060 ( -0.000 0.261 3.513) 3.523 1.108 ( -0.000 -3.461 -1.757) 3.882 1.222 ( -0.000 -0.881 3.000) 3.127 1.280 ( -0.000 1.169 1.048) 1.570 1.308 ( 0.000 -0.565 1.130) 1.263 1.343 ( -0.000 0.660 -1.656) 1.782 1.582 ( -0.000 0.042 -2.972) 2.972 1.637 ( 0.000 3.732 -1.063) 3.881 1.766 ( 0.000 -2.400 0.083) 2.401 1.818 ( 0.000 -0.105 -0.073) 0.128 1.880 ( -0.000 -0.559 -9.096) 9.113 2.011 ( -0.000 14.398 0.365) 14.403 3.077 ( 0.000 -14.951 0.387) 14.956 3.324 ( 0.000 -0.802 12.095) 12.122 3.476 ( -0.000 -2.676 0.629) 2.749 4.613 ( 0.000 0.422 -5.833) 5.848 4.657 ( 0.000 -2.008 -1.397) 2.446 4.810 ( 0.000 5.593 -5.161) 7.610======================= Grid point 77 (20/20) =======================q-point: (-0.29 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.553 ( -0.966 3.408 -0.000) 3.543 0.594 ( -0.763 -3.066 0.000) 3.159 0.666 ( 0.497 0.457 -0.000) 0.675 0.771 ( 3.683 -1.214 -0.000) 3.878 0.835 ( 0.523 2.948 -0.000) 2.994 0.870 ( -1.468 3.296 -0.000) 3.608 0.925 ( -0.841 -5.734 0.000) 5.795 1.016 ( -2.388 2.994 -0.000) 3.829 1.042 ( 0.794 -2.782 0.000) 2.893 1.044 ( 0.308 0.735 -0.000) 0.797 1.068 ( 2.427 -1.070 -0.000) 2.652 1.230 ( 0.512 -0.658 0.000) 0.834 1.288 ( 1.222 0.979 -0.000) 1.566 1.305 ( 0.476 -0.724 0.000) 0.866 1.345 ( -1.611 0.378 0.000) 1.655 1.583 ( -3.093 -0.016 0.000) 3.093 1.683 ( -0.005 4.166 -0.000) 4.166 1.729 ( 0.425 -3.233 0.000) 3.261 1.818 ( 0.078 -0.139 0.000) 0.160 1.867 ( -8.173 0.338 0.000) 8.180 2.187 ( 0.134 9.970 -0.000) 9.971 2.897 ( 0.535 -10.231 0.000) 10.244 3.322 ( 10.671 -0.968 -0.000) 10.715 3.455 ( 1.464 -0.360 -0.000) 1.507 4.600 ( -1.165 2.298 -0.000) 2.576 4.642 ( -2.701 -1.652 0.000) 3.166 4.855 ( -4.156 2.461 0.000) 4.830=================== 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 3/9261 10.0 2.238 2.238 2.238 -0.000 -0.000 0.000 3/9261 20.0 0.940 0.940 0.940 -0.000 -0.000 0.000 3/9261 30.0 0.812 0.812 0.812 -0.000 -0.000 0.000 3/9261 40.0 0.806 0.806 0.806 -0.000 -0.000 0.000 3/9261 50.0 0.787 0.787 0.787 -0.000 -0.000 0.000 3/9261 60.0 0.750 0.750 0.750 -0.000 -0.000 0.000 3/9261 70.0 0.706 0.706 0.706 -0.000 -0.000 0.000 3/9261 80.0 0.661 0.661 0.661 -0.000 -0.000 0.000 3/9261 90.0 0.618 0.618 0.618 -0.000 -0.000 0.000 3/9261 100.0 0.577 0.577 0.577 -0.000 -0.000 0.000 3/9261 110.0 0.541 0.541 0.541 -0.000 -0.000 0.000 3/9261 120.0 0.507 0.507 0.507 -0.000 -0.000 0.000 3/9261 130.0 0.477 0.477 0.477 -0.000 -0.000 0.000 3/9261 140.0 0.450 0.450 0.450 -0.000 -0.000 0.000 3/9261 150.0 0.426 0.426 0.426 -0.000 -0.000 0.000 3/9261 160.0 0.403 0.403 0.403 -0.000 -0.000 0.000 3/9261 170.0 0.383 0.383 0.383 -0.000 -0.000 0.000 3/9261 180.0 0.365 0.365 0.365 -0.000 -0.000 0.000 3/9261 190.0 0.348 0.348 0.348 -0.000 -0.000 0.000 3/9261 200.0 0.333 0.333 0.333 -0.000 -0.000 0.000 3/9261 210.0 0.318 0.318 0.318 -0.000 -0.000 0.000 3/9261 220.0 0.305 0.305 0.305 -0.000 -0.000 0.000 3/9261 230.0 0.293 0.293 0.293 -0.000 -0.000 0.000 3/9261 240.0 0.282 0.282 0.282 -0.000 -0.000 0.000 3/9261 250.0 0.272 0.272 0.272 -0.000 -0.000 0.000 3/9261 260.0 0.262 0.262 0.262 -0.000 -0.000 0.000 3/9261 270.0 0.253 0.253 0.253 -0.000 -0.000 0.000 3/9261 280.0 0.245 0.245 0.245 -0.000 -0.000 0.000 3/9261 290.0 0.237 0.237 0.237 -0.000 -0.000 0.000 3/9261 300.0 0.230 0.230 0.230 -0.000 -0.000 0.000 3/9261 310.0 0.223 0.223 0.223 -0.000 -0.000 0.000 3/9261 320.0 0.216 0.216 0.216 -0.000 -0.000 0.000 3/9261 330.0 0.210 0.210 0.210 -0.000 -0.000 0.000 3/9261 340.0 0.204 0.204 0.204 -0.000 -0.000 0.000 3/9261 350.0 0.198 0.198 0.198 -0.000 -0.000 0.000 3/9261 360.0 0.193 0.193 0.193 -0.000 -0.000 0.000 3/9261 370.0 0.188 0.188 0.188 -0.000 -0.000 0.000 3/9261 380.0 0.183 0.183 0.183 -0.000 -0.000 0.000 3/9261 390.0 0.179 0.179 0.179 -0.000 -0.000 0.000 3/9261 400.0 0.175 0.175 0.175 -0.000 -0.000 0.000 3/9261 410.0 0.171 0.171 0.171 -0.000 -0.000 0.000 3/9261 420.0 0.167 0.167 0.167 -0.000 -0.000 0.000 3/9261 430.0 0.163 0.163 0.163 -0.000 -0.000 0.000 3/9261 440.0 0.159 0.159 0.159 -0.000 -0.000 0.000 3/9261 450.0 0.156 0.156 0.156 -0.000 -0.000 0.000 3/9261 460.0 0.153 0.153 0.153 -0.000 -0.000 0.000 3/9261 470.0 0.150 0.150 0.150 -0.000 -0.000 0.000 3/9261 480.0 0.147 0.147 0.147 -0.000 -0.000 0.000 3/9261 490.0 0.144 0.144 0.144 -0.000 -0.000 0.000 3/9261 500.0 0.141 0.141 0.141 -0.000 -0.000 0.000 3/9261 510.0 0.138 0.138 0.138 -0.000 -0.000 0.000 3/9261 520.0 0.136 0.136 0.136 -0.000 -0.000 0.000 3/9261 530.0 0.133 0.133 0.133 -0.000 -0.000 0.000 3/9261 540.0 0.131 0.131 0.131 -0.000 -0.000 0.000 3/9261 550.0 0.128 0.128 0.128 -0.000 -0.000 0.000 3/9261 560.0 0.126 0.126 0.126 -0.000 -0.000 0.000 3/9261 570.0 0.124 0.124 0.124 -0.000 -0.000 0.000 3/9261 580.0 0.122 0.122 0.122 -0.000 -0.000 0.000 3/9261 590.0 0.120 0.120 0.120 -0.000 -0.000 0.000 3/9261 600.0 0.118 0.118 0.118 -0.000 -0.000 0.000 3/9261 610.0 0.116 0.116 0.116 -0.000 -0.000 0.000 3/9261 620.0 0.114 0.114 0.114 -0.000 -0.000 0.000 3/9261 630.0 0.112 0.112 0.112 -0.000 -0.000 0.000 3/9261 640.0 0.111 0.111 0.111 -0.000 -0.000 0.000 3/9261 650.0 0.109 0.109 0.109 -0.000 -0.000 0.000 3/9261 660.0 0.107 0.107 0.107 -0.000 -0.000 0.000 3/9261 670.0 0.106 0.106 0.106 -0.000 -0.000 0.000 3/9261 680.0 0.104 0.104 0.104 -0.000 -0.000 0.000 3/9261 690.0 0.103 0.103 0.103 -0.000 -0.000 0.000 3/9261 700.0 0.101 0.101 0.101 -0.000 -0.000 0.000 3/9261 710.0 0.100 0.100 0.100 -0.000 -0.000 0.000 3/9261 720.0 0.099 0.099 0.099 -0.000 -0.000 0.000 3/9261 730.0 0.097 0.097 0.097 -0.000 -0.000 0.000 3/9261 740.0 0.096 0.096 0.096 -0.000 -0.000 0.000 3/9261 750.0 0.095 0.095 0.095 -0.000 -0.000 0.000 3/9261 760.0 0.094 0.094 0.094 -0.000 -0.000 0.000 3/9261 770.0 0.092 0.092 0.092 -0.000 -0.000 0.000 3/9261 780.0 0.091 0.091 0.091 -0.000 -0.000 0.000 3/9261 790.0 0.090 0.090 0.090 -0.000 -0.000 0.000 3/9261 800.0 0.089 0.089 0.089 -0.000 -0.000 0.000 3/9261 810.0 0.088 0.088 0.088 -0.000 -0.000 0.000 3/9261 820.0 0.087 0.087 0.087 -0.000 -0.000 0.000 3/9261 830.0 0.086 0.086 0.086 -0.000 -0.000 0.000 3/9261 840.0 0.085 0.085 0.085 -0.000 -0.000 0.000 3/9261 850.0 0.084 0.084 0.084 -0.000 -0.000 0.000 3/9261 860.0 0.083 0.083 0.083 -0.000 -0.000 0.000 3/9261 870.0 0.082 0.082 0.082 -0.000 -0.000 0.000 3/9261 880.0 0.081 0.081 0.081 -0.000 -0.000 0.000 3/9261 890.0 0.080 0.080 0.080 -0.000 -0.000 0.000 3/9261 900.0 0.079 0.079 0.079 -0.000 -0.000 0.000 3/9261 910.0 0.078 0.078 0.078 -0.000 -0.000 0.000 3/9261 920.0 0.078 0.078 0.078 -0.000 -0.000 0.000 3/9261 930.0 0.077 0.077 0.077 -0.000 -0.000 0.000 3/9261 940.0 0.076 0.076 0.076 -0.000 -0.000 0.000 3/9261 950.0 0.075 0.075 0.075 -0.000 -0.000 0.000 3/9261 960.0 0.074 0.074 0.074 -0.000 -0.000 0.000 3/9261 970.0 0.074 0.074 0.074 -0.000 -0.000 0.000 3/9261 980.0 0.073 0.073 0.073 -0.000 -0.000 0.000 3/9261 990.0 0.072 0.072 0.072 -0.000 -0.000 0.000 3/9261 1000.0 0.071 0.071 0.071 -0.000 -0.000 0.000 3/9261Thermal conductivity related properties were written into "kappa-m777.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 10:07:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|