# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/a5178b96-1dd8-40ee-98e5-e662d2f5b526/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 Cs2TeBr6 / Fm-3m (225) / materials id 23405](https://mdr.nims.go.jp/datasets/2dbec68c-4ef7-4ba5-9db3-fa604701eff0) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 05:24:34]-------------------------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 5.435158450000000 5.435158450000000 b 5.435158450000000 0.000000000000000 5.435158450000000 c 5.435158450000000 5.435158450000000 0.000000000000000Atomic positions (fractional): *1 Br 0.24913950211544 0.75086049788456 0.75086049788456 79.904 2 Br 0.75086049788456 0.75086049788456 0.24913950211544 79.904 3 Br 0.24913950211544 0.24913950211544 0.75086049788456 79.904 4 Br 0.75086049788456 0.24913950211544 0.24913950211544 79.904 5 Br 0.75086049788456 0.24913950211544 0.75086049788456 79.904 6 Br 0.24913950211544 0.75086049788456 0.24913950211544 79.904 *7 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 *8 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 9 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905-------------------------------- unit cell ---------------------------------Lattice vectors: a 10.870316900000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.870316900000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.870316900000001Atomic positions (fractional): *1 Br 0.75086049788456 0.00000000000000 0.00000000000000 79.904 > 1 2 Br 0.00000000000000 0.00000000000000 0.75086049788456 79.904 > 2 3 Br 0.50000000000000 0.00000000000000 0.74913950211544 79.904 > 3 4 Br 0.24913950211544 0.00000000000000 0.00000000000000 79.904 > 4 5 Br 0.50000000000000 0.25086049788456 0.00000000000000 79.904 > 5 6 Br 0.50000000000000 0.74913950211544 0.00000000000000 79.904 > 6 7 Br 0.75086049788456 0.50000000000000 0.50000000000000 79.904 > 1 8 Br 0.00000000000000 0.50000000000000 0.25086049788456 79.904 > 2 9 Br 0.50000000000000 0.50000000000000 0.24913950211544 79.904 > 3 10 Br 0.24913950211544 0.50000000000000 0.50000000000000 79.904 > 4 11 Br 0.50000000000000 0.75086049788456 0.50000000000000 79.904 > 5 12 Br 0.50000000000000 0.24913950211544 0.50000000000000 79.904 > 6 13 Br 0.25086049788456 0.00000000000000 0.50000000000000 79.904 > 1 14 Br 0.50000000000000 0.00000000000000 0.25086049788456 79.904 > 2 15 Br 0.00000000000000 0.00000000000000 0.24913950211544 79.904 > 3 16 Br 0.74913950211544 0.00000000000000 0.50000000000000 79.904 > 4 17 Br 0.00000000000000 0.25086049788456 0.50000000000000 79.904 > 5 18 Br 0.00000000000000 0.74913950211544 0.50000000000000 79.904 > 6 19 Br 0.25086049788456 0.50000000000000 0.00000000000000 79.904 > 1 20 Br 0.50000000000000 0.50000000000000 0.75086049788456 79.904 > 2 21 Br 0.00000000000000 0.50000000000000 0.74913950211544 79.904 > 3 22 Br 0.74913950211544 0.50000000000000 0.00000000000000 79.904 > 4 23 Br 0.00000000000000 0.75086049788456 0.00000000000000 79.904 > 5 24 Br 0.00000000000000 0.24913950211544 0.00000000000000 79.904 > 6 *25 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 7 26 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 7 27 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 7 28 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 7 *29 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 8 30 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 9 31 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 8 32 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 9 33 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 8 34 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 9 35 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 8 36 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 9-------------------------------- super cell --------------------------------Lattice vectors: a 10.870316900000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.870316900000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.870316900000001Atomic positions (fractional): *1 Br 0.75086049788456 0.00000000000000 0.00000000000000 79.904 > 1 2 Br 0.00000000000000 0.00000000000000 0.75086049788456 79.904 > 2 3 Br 0.50000000000000 0.00000000000000 0.74913950211544 79.904 > 3 4 Br 0.24913950211544 0.00000000000000 0.00000000000000 79.904 > 4 5 Br 0.50000000000000 0.25086049788456 0.00000000000000 79.904 > 5 6 Br 0.50000000000000 0.74913950211544 0.00000000000000 79.904 > 6 7 Br 0.75086049788456 0.50000000000000 0.50000000000000 79.904 > 1 8 Br 0.00000000000000 0.50000000000000 0.25086049788456 79.904 > 2 9 Br 0.50000000000000 0.50000000000000 0.24913950211544 79.904 > 3 10 Br 0.24913950211544 0.50000000000000 0.50000000000000 79.904 > 4 11 Br 0.50000000000000 0.75086049788456 0.50000000000000 79.904 > 5 12 Br 0.50000000000000 0.24913950211544 0.50000000000000 79.904 > 6 13 Br 0.25086049788456 0.00000000000000 0.50000000000000 79.904 > 1 14 Br 0.50000000000000 0.00000000000000 0.25086049788456 79.904 > 2 15 Br 0.00000000000000 0.00000000000000 0.24913950211544 79.904 > 3 16 Br 0.74913950211544 0.00000000000000 0.50000000000000 79.904 > 4 17 Br 0.00000000000000 0.25086049788456 0.50000000000000 79.904 > 5 18 Br 0.00000000000000 0.74913950211544 0.50000000000000 79.904 > 6 19 Br 0.25086049788456 0.50000000000000 0.00000000000000 79.904 > 1 20 Br 0.50000000000000 0.50000000000000 0.75086049788456 79.904 > 2 21 Br 0.00000000000000 0.50000000000000 0.74913950211544 79.904 > 3 22 Br 0.74913950211544 0.50000000000000 0.00000000000000 79.904 > 4 23 Br 0.00000000000000 0.75086049788456 0.00000000000000 79.904 > 5 24 Br 0.00000000000000 0.24913950211544 0.00000000000000 79.904 > 6 *25 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 7 26 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 7 27 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 7 28 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 7 *29 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 8 30 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 9 31 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 8 32 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 9 33 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 8 34 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 9 35 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 8 36 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 9----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.2222628 0.0000000 0.0000000 0.0000000 4.2222628 0.0000000 0.0000000 0.0000000 4.2222628-------------------------- Born effective charges -------------------------- 1 Br -2.3937767 0.0000000 0.0000000 0.0000000 -0.5331216 0.0000000 0.0000000 0.0000000 -0.5331216 2 Br -0.5331216 0.0000000 0.0000000 0.0000000 -0.5331216 0.0000000 0.0000000 0.0000000 -2.3937767 3 Br -0.5331216 0.0000000 0.0000000 0.0000000 -0.5331216 0.0000000 0.0000000 0.0000000 -2.3937767 4 Br -2.3937767 0.0000000 0.0000000 0.0000000 -0.5331216 0.0000000 0.0000000 0.0000000 -0.5331216 5 Br -0.5331216 0.0000000 0.0000000 0.0000000 -2.3937767 0.0000000 0.0000000 0.0000000 -0.5331216 6 Br -0.5331216 0.0000000 0.0000000 0.0000000 -2.3937767 0.0000000 0.0000000 0.0000000 -0.5331216 7 Te 4.2290832 0.0000000 0.0000000 0.0000000 4.2290832 0.0000000 0.0000000 0.0000000 4.2290832 8 Cs 1.3454783 0.0000000 0.0000000 0.0000000 1.3454783 0.0000000 0.0000000 0.0000000 1.3454783 9 Cs 1.3454783 0.0000000 0.0000000 0.0000000 1.3454783 0.0000000 0.0000000 0.0000000 1.3454783----------------------------------------------------------------------------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: 55Finding 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: 0.005Solver: 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: 55Finding 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 05:24:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:24:36]-------------------------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 5.435158450000000 5.435158450000000 b 5.435158450000000 0.000000000000000 5.435158450000000 c 5.435158450000000 5.435158450000000 0.000000000000000Atomic positions (fractional): 1 Br 0.24913950211544 0.75086049788456 0.75086049788456 79.904 2 Br 0.75086049788456 0.75086049788456 0.24913950211544 79.904 3 Br 0.24913950211544 0.24913950211544 0.75086049788456 79.904 4 Br 0.75086049788456 0.24913950211544 0.24913950211544 79.904 5 Br 0.75086049788456 0.24913950211544 0.75086049788456 79.904 6 Br 0.24913950211544 0.75086049788456 0.24913950211544 79.904 7 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 8 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 9 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905-------------------------------- supercell ---------------------------------Lattice vectors: a 10.870316900000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.870316900000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.870316900000001Atomic positions (fractional): 1 Br 0.75086049788456 0.00000000000000 0.00000000000000 79.904 > 1 2 Br 0.00000000000000 0.00000000000000 0.75086049788456 79.904 > 2 3 Br 0.50000000000000 0.00000000000000 0.74913950211544 79.904 > 3 4 Br 0.24913950211544 0.00000000000000 0.00000000000000 79.904 > 4 5 Br 0.50000000000000 0.25086049788456 0.00000000000000 79.904 > 5 6 Br 0.50000000000000 0.74913950211544 0.00000000000000 79.904 > 6 7 Br 0.75086049788456 0.50000000000000 0.50000000000000 79.904 > 1 8 Br 0.00000000000000 0.50000000000000 0.25086049788456 79.904 > 2 9 Br 0.50000000000000 0.50000000000000 0.24913950211544 79.904 > 3 10 Br 0.24913950211544 0.50000000000000 0.50000000000000 79.904 > 4 11 Br 0.50000000000000 0.75086049788456 0.50000000000000 79.904 > 5 12 Br 0.50000000000000 0.24913950211544 0.50000000000000 79.904 > 6 13 Br 0.25086049788456 0.00000000000000 0.50000000000000 79.904 > 1 14 Br 0.50000000000000 0.00000000000000 0.25086049788456 79.904 > 2 15 Br 0.00000000000000 0.00000000000000 0.24913950211544 79.904 > 3 16 Br 0.74913950211544 0.00000000000000 0.50000000000000 79.904 > 4 17 Br 0.00000000000000 0.25086049788456 0.50000000000000 79.904 > 5 18 Br 0.00000000000000 0.74913950211544 0.50000000000000 79.904 > 6 19 Br 0.25086049788456 0.50000000000000 0.00000000000000 79.904 > 1 20 Br 0.50000000000000 0.50000000000000 0.75086049788456 79.904 > 2 21 Br 0.00000000000000 0.50000000000000 0.74913950211544 79.904 > 3 22 Br 0.74913950211544 0.50000000000000 0.00000000000000 79.904 > 4 23 Br 0.00000000000000 0.75086049788456 0.00000000000000 79.904 > 5 24 Br 0.00000000000000 0.24913950211544 0.00000000000000 79.904 > 6 25 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 25 26 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 25 27 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 25 28 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 25 29 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 29 30 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 30 31 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 29 32 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 30 33 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 29 34 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 30 35 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 29 36 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 30----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.2222628 0.0000000 0.0000000 0.0000000 4.2222628 0.0000000 0.0000000 0.0000000 4.2222628-------------------------- Born effective charges -------------------------- 1 Br -2.3937767 0.0000000 0.0000000 0.0000000 -0.5331216 0.0000000 0.0000000 0.0000000 -0.5331216 2 Br -0.5331216 0.0000000 0.0000000 0.0000000 -0.5331216 0.0000000 0.0000000 0.0000000 -2.3937767 3 Br -0.5331216 0.0000000 0.0000000 0.0000000 -0.5331216 0.0000000 0.0000000 0.0000000 -2.3937767 4 Br -2.3937767 0.0000000 0.0000000 0.0000000 -0.5331216 0.0000000 0.0000000 0.0000000 -0.5331216 5 Br -0.5331216 0.0000000 0.0000000 0.0000000 -2.3937767 0.0000000 0.0000000 0.0000000 -0.5331216 6 Br -0.5331216 0.0000000 0.0000000 0.0000000 -2.3937767 0.0000000 0.0000000 0.0000000 -0.5331216 7 Te 4.2290832 0.0000000 0.0000000 0.0000000 4.2290832 0.0000000 0.0000000 0.0000000 4.2290832 8 Cs 1.3454783 0.0000000 0.0000000 0.0000000 1.3454783 0.0000000 0.0000000 0.0000000 1.3454783 9 Cs 1.3454783 0.0000000 0.0000000 0.0000000 1.3454783 0.0000000 0.0000000 0.0000000 1.3454783----------------------------------------------------------------------------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): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 25, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 29, 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: -0.00000177 (xyz) -0.00000177 (xyz) -0.00000177 (xzy)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) 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 05:24:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:24:37]-------------------------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 5.435158450000000 5.435158450000000 b 5.435158450000000 0.000000000000000 5.435158450000000 c 5.435158450000000 5.435158450000000 0.000000000000000Atomic positions (fractional): 1 Br 0.24913950211544 0.75086049788456 0.75086049788456 79.904 2 Br 0.75086049788456 0.75086049788456 0.24913950211544 79.904 3 Br 0.24913950211544 0.24913950211544 0.75086049788456 79.904 4 Br 0.75086049788456 0.24913950211544 0.24913950211544 79.904 5 Br 0.75086049788456 0.24913950211544 0.75086049788456 79.904 6 Br 0.24913950211544 0.75086049788456 0.24913950211544 79.904 7 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 8 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 9 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905-------------------------------- supercell ---------------------------------Lattice vectors: a 10.870316900000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.870316900000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.870316900000001Atomic positions (fractional): 1 Br 0.75086049788456 0.00000000000000 0.00000000000000 79.904 > 1 2 Br 0.00000000000000 0.00000000000000 0.75086049788456 79.904 > 2 3 Br 0.50000000000000 0.00000000000000 0.74913950211544 79.904 > 3 4 Br 0.24913950211544 0.00000000000000 0.00000000000000 79.904 > 4 5 Br 0.50000000000000 0.25086049788456 0.00000000000000 79.904 > 5 6 Br 0.50000000000000 0.74913950211544 0.00000000000000 79.904 > 6 7 Br 0.75086049788456 0.50000000000000 0.50000000000000 79.904 > 1 8 Br 0.00000000000000 0.50000000000000 0.25086049788456 79.904 > 2 9 Br 0.50000000000000 0.50000000000000 0.24913950211544 79.904 > 3 10 Br 0.24913950211544 0.50000000000000 0.50000000000000 79.904 > 4 11 Br 0.50000000000000 0.75086049788456 0.50000000000000 79.904 > 5 12 Br 0.50000000000000 0.24913950211544 0.50000000000000 79.904 > 6 13 Br 0.25086049788456 0.00000000000000 0.50000000000000 79.904 > 1 14 Br 0.50000000000000 0.00000000000000 0.25086049788456 79.904 > 2 15 Br 0.00000000000000 0.00000000000000 0.24913950211544 79.904 > 3 16 Br 0.74913950211544 0.00000000000000 0.50000000000000 79.904 > 4 17 Br 0.00000000000000 0.25086049788456 0.50000000000000 79.904 > 5 18 Br 0.00000000000000 0.74913950211544 0.50000000000000 79.904 > 6 19 Br 0.25086049788456 0.50000000000000 0.00000000000000 79.904 > 1 20 Br 0.50000000000000 0.50000000000000 0.75086049788456 79.904 > 2 21 Br 0.00000000000000 0.50000000000000 0.74913950211544 79.904 > 3 22 Br 0.74913950211544 0.50000000000000 0.00000000000000 79.904 > 4 23 Br 0.00000000000000 0.75086049788456 0.00000000000000 79.904 > 5 24 Br 0.00000000000000 0.24913950211544 0.00000000000000 79.904 > 6 25 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 25 26 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 25 27 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 25 28 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 25 29 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 29 30 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 30 31 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 29 32 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 30 33 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 29 34 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 30 35 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 29 36 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 30----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 4.2222628 0.0000000 0.0000000 0.0000000 4.2222628 0.0000000 0.0000000 0.0000000 4.2222628-------------------------- Born effective charges -------------------------- 1 Br -2.3937767 0.0000000 0.0000000 0.0000000 -0.5331216 0.0000000 0.0000000 0.0000000 -0.5331216 2 Br -0.5331216 0.0000000 0.0000000 0.0000000 -0.5331216 0.0000000 0.0000000 0.0000000 -2.3937767 3 Br -0.5331216 0.0000000 0.0000000 0.0000000 -0.5331216 0.0000000 0.0000000 0.0000000 -2.3937767 4 Br -2.3937767 0.0000000 0.0000000 0.0000000 -0.5331216 0.0000000 0.0000000 0.0000000 -0.5331216 5 Br -0.5331216 0.0000000 0.0000000 0.0000000 -2.3937767 0.0000000 0.0000000 0.0000000 -0.5331216 6 Br -0.5331216 0.0000000 0.0000000 0.0000000 -2.3937767 0.0000000 0.0000000 0.0000000 -0.5331216 7 Te 4.2290832 0.0000000 0.0000000 0.0000000 4.2290832 0.0000000 0.0000000 0.0000000 4.2290832 8 Cs 1.3454783 0.0000000 0.0000000 0.0000000 1.3454783 0.0000000 0.0000000 0.0000000 1.3454783 9 Cs 1.3454783 0.0000000 0.0000000 0.0000000 1.3454783 0.0000000 0.0000000 0.0000000 1.3454783----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000177 (xyz) -0.00000177 (xyz) -0.00000177 (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: 0.61, Number of G-points: 307, Lambda: 0.13Running 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: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.84e-04 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 0.848 ( 0.000 0.000 0.000) 0.000 0.848 ( 0.000 0.000 0.000) 0.000 0.848 ( 0.000 0.000 0.000) 0.000 1.049 ( 0.000 0.000 0.000) 0.000 1.049 ( 0.000 0.000 0.000) 0.000 1.049 ( 0.000 0.000 0.000) 0.000 1.284 ( 0.000 0.000 0.000) 0.000 1.284 ( 0.000 0.000 0.000) 0.000 1.284 ( 0.000 0.000 0.000) 0.000 1.747 ( 0.000 0.000 0.000) 0.000 1.747 ( 0.000 0.000 0.000) 0.000 1.747 ( 0.000 0.000 0.000) 0.000 2.388 ( 0.000 0.000 0.000) 0.000 2.388 ( 0.000 0.000 0.000) 0.000 2.388 ( 0.000 0.000 0.000) 0.000 2.435 ( 0.000 0.000 0.000) 0.000 2.435 ( 0.000 0.000 0.000) 0.000 2.435 ( 0.000 0.000 0.000) 0.000 4.396 ( 0.000 0.000 0.000) 0.000 4.396 ( 0.000 0.000 0.000) 0.000 5.116 ( 0.000 0.000 0.000) 0.000 5.807 ( 0.000 0.000 0.000) 0.000 5.807 ( 0.000 0.000 0.000) 0.000 5.807 ( 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: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.278 ( -7.635 7.635 7.635) 13.225 0.278 ( -7.635 7.635 7.635) 13.225 0.334 ( -9.559 9.559 9.559) 16.557 0.883 ( -1.906 1.906 1.906) 3.301 0.884 ( -1.766 1.766 1.766) 3.058 0.884 ( -1.766 1.766 1.766) 3.058 1.050 ( -0.203 0.203 0.203) 0.352 1.050 ( -0.203 0.203 0.203) 0.352 1.057 ( -0.377 0.377 0.377) 0.653 1.299 ( -0.809 0.809 0.809) 1.401 1.299 ( -0.809 0.809 0.809) 1.401 1.600 ( 1.238 -1.238 -1.238) 2.145 1.736 ( 0.610 -0.610 -0.610) 1.056 1.762 ( -0.853 0.853 0.853) 1.477 1.762 ( -0.853 0.853 0.853) 1.477 2.385 ( 0.197 -0.197 -0.197) 0.341 2.385 ( 0.197 -0.197 -0.197) 0.341 2.394 ( -0.244 0.244 0.244) 0.423 2.426 ( 0.492 -0.492 -0.492) 0.852 2.426 ( 0.492 -0.492 -0.492) 0.852 2.431 ( 0.221 -0.221 -0.221) 0.383 4.386 ( 0.543 -0.543 -0.543) 0.940 4.386 ( 0.543 -0.543 -0.543) 0.940 5.103 ( 0.723 -0.723 -0.723) 1.253 5.782 ( 1.372 -1.372 -1.372) 2.377 5.782 ( 1.372 -1.372 -1.372) 2.377 6.548 ( 1.964 -1.964 -1.964) 3.401======================= Grid point 2 (3/29) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 65Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.515 ( -5.957 5.957 5.957) 10.318 0.515 ( -5.957 5.957 5.957) 10.318 0.654 ( -8.830 8.830 8.830) 15.293 0.928 ( -0.259 0.259 0.259) 0.448 0.928 ( -0.259 0.259 0.259) 0.448 0.967 ( -2.731 2.731 2.731) 4.730 1.072 ( -0.503 0.503 0.503) 0.871 1.092 ( -2.547 2.547 2.547) 4.411 1.092 ( -2.547 2.547 2.547) 4.411 1.331 ( -0.861 0.861 0.861) 1.491 1.331 ( -0.861 0.861 0.861) 1.491 1.533 ( 2.662 -2.662 -2.662) 4.611 1.707 ( 1.029 -1.029 -1.029) 1.783 1.801 ( -1.304 1.304 1.304) 2.259 1.801 ( -1.304 1.304 1.304) 2.259 2.376 ( 0.259 -0.259 -0.259) 0.448 2.376 ( 0.259 -0.259 -0.259) 0.448 2.403 ( 0.832 -0.832 -0.832) 1.440 2.403 ( 0.832 -0.832 -0.832) 1.440 2.405 ( -0.322 0.322 0.322) 0.557 2.423 ( 0.161 -0.161 -0.161) 0.279 4.362 ( 0.826 -0.826 -0.826) 1.431 4.362 ( 0.826 -0.826 -0.826) 1.431 5.070 ( 1.073 -1.073 -1.073) 1.858 5.722 ( 1.954 -1.954 -1.954) 3.385 5.722 ( 1.954 -1.954 -1.954) 3.385 6.461 ( 2.824 -2.824 -2.824) 4.891======================= Grid point 3 (4/29) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.683 ( -3.725 3.725 3.725) 6.452 0.683 ( -3.725 3.725 3.725) 6.452 0.909 ( 1.031 -1.031 -1.031) 1.786 0.909 ( 1.031 -1.031 -1.031) 1.786 0.927 ( -6.452 6.452 6.452) 11.176 1.054 ( -2.039 2.039 2.039) 3.532 1.097 ( -1.368 1.368 1.368) 2.369 1.200 ( -3.185 3.185 3.185) 5.517 1.200 ( -3.185 3.185 3.185) 5.517 1.346 ( 0.154 -0.154 -0.154) 0.267 1.346 ( 0.154 -0.154 -0.154) 0.267 1.414 ( 4.207 -4.207 -4.207) 7.286 1.671 ( 0.912 -0.912 -0.912) 1.579 1.845 ( -1.079 1.079 1.079) 1.870 1.845 ( -1.079 1.079 1.079) 1.870 2.366 ( 0.451 -0.451 -0.451) 0.781 2.366 ( 0.451 -0.451 -0.451) 0.781 2.377 ( 0.448 -0.448 -0.448) 0.775 2.377 ( 0.448 -0.448 -0.448) 0.775 2.407 ( 0.132 -0.132 -0.132) 0.228 2.428 ( -0.344 0.344 0.344) 0.596 4.335 ( 0.630 -0.630 -0.630) 1.091 4.335 ( 0.630 -0.630 -0.630) 1.091 5.036 ( 0.798 -0.798 -0.798) 1.382 5.661 ( 1.391 -1.391 -1.391) 2.409 5.661 ( 1.391 -1.391 -1.391) 2.409 6.372 ( 2.031 -2.031 -2.031) 3.518======================= Grid point 4 (5/29) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 35Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.756 ( -0.000 0.000 0.000) 0.000 0.756 ( -0.000 0.000 0.000) 0.000 0.882 ( 0.000 -0.000 -0.000) 0.000 0.882 ( 0.000 -0.000 -0.000) 0.000 1.030 ( -0.000 0.000 0.000) 0.000 1.092 ( -0.000 0.000 0.000) 0.000 1.194 ( -0.000 0.000 0.000) 0.000 1.274 ( -0.000 0.000 0.000) 0.000 1.274 ( -0.000 0.000 0.000) 0.000 1.277 ( 0.000 -0.000 -0.000) 0.000 1.327 ( 0.000 -0.000 -0.000) 0.000 1.327 ( 0.000 -0.000 -0.000) 0.000 1.654 ( -0.000 0.000 0.000) 0.000 1.865 ( -0.000 0.000 0.000) 0.000 1.865 ( -0.000 0.000 0.000) 0.000 2.354 ( -0.000 0.000 0.000) 0.000 2.354 ( -0.000 0.000 0.000) 0.000 2.372 ( -0.000 0.000 0.000) 0.000 2.372 ( -0.000 0.000 0.000) 0.000 2.404 ( -0.000 0.000 0.000) 0.000 2.435 ( -0.000 0.000 0.000) 0.000 4.323 ( -0.000 0.000 0.000) 0.000 4.323 ( -0.000 0.000 0.000) 0.000 5.021 ( -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 6.335 ( -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: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.261 ( 0.000 -0.000 11.049) 11.049 0.261 ( 0.000 -0.000 11.049) 11.049 0.468 ( 0.000 -0.000 19.486) 19.486 0.855 ( 0.000 -0.000 0.576) 0.576 0.914 ( 0.000 -0.000 4.785) 4.785 0.914 ( 0.000 -0.000 4.785) 4.785 1.045 ( -0.000 0.000 -0.427) 0.427 1.055 ( 0.000 -0.000 0.727) 0.727 1.055 ( 0.000 -0.000 0.727) 0.727 1.281 ( -0.000 0.000 -0.225) 0.225 1.281 ( -0.000 0.000 -0.225) 0.225 1.624 ( 0.000 -0.000 0.178) 0.178 1.755 ( 0.000 -0.000 0.751) 0.751 1.755 ( 0.000 -0.000 0.751) 0.751 1.757 ( 0.000 -0.000 0.866) 0.866 2.383 ( -0.000 0.000 -0.476) 0.476 2.383 ( -0.000 0.000 -0.476) 0.476 2.396 ( 0.000 -0.000 0.385) 0.385 2.415 ( -0.000 0.000 -1.704) 1.704 2.415 ( -0.000 0.000 -1.704) 1.704 2.443 ( 0.000 -0.000 0.651) 0.651 4.398 ( 0.000 -0.000 0.463) 0.463 4.399 ( 0.000 -0.000 0.276) 0.276 5.099 ( -0.000 0.000 -1.342) 1.342 5.790 ( -0.000 0.000 -1.433) 1.433 5.790 ( -0.000 0.000 -1.433) 1.433 6.490 ( -0.000 0.000 -7.945) 7.945======================= Grid point 11 (7/29) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.443 ( -4.558 4.558 8.293) 10.504 0.463 ( -5.813 5.813 8.237) 11.637 0.699 ( -1.637 1.637 16.516) 16.678 0.885 ( -1.585 1.585 0.061) 2.242 0.965 ( 0.431 -0.431 2.592) 2.663 0.973 ( -0.767 0.767 3.353) 3.525 1.044 ( -1.078 1.078 -0.287) 1.551 1.085 ( -0.800 0.800 3.110) 3.309 1.089 ( -1.383 1.383 3.398) 3.921 1.289 ( -0.880 0.880 -0.390) 1.305 1.312 ( -2.291 2.291 -0.410) 3.265 1.585 ( 3.005 -3.005 -0.258) 4.258 1.732 ( 1.528 -1.528 0.299) 2.182 1.779 ( -0.946 0.946 1.028) 1.687 1.801 ( -1.300 1.300 1.795) 2.570 2.374 ( 0.112 -0.112 -0.912) 0.926 2.374 ( 0.076 -0.076 -0.888) 0.894 2.390 ( 0.169 -0.169 -1.989) 2.004 2.396 ( -0.172 0.172 -1.925) 1.941 2.402 ( -0.308 0.308 0.162) 0.464 2.442 ( 0.802 -0.802 0.832) 1.407 4.385 ( 1.692 -1.692 1.437) 2.791 4.392 ( 0.925 -0.925 0.333) 1.350 5.074 ( 0.610 -0.610 -1.600) 1.818 5.740 ( 2.090 -2.090 -1.692) 3.406 5.752 ( 1.500 -1.500 -1.719) 2.731 6.400 ( -1.110 1.110 -10.270) 10.390======================= Grid point 12 (8/29) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.627 ( -4.186 4.186 5.538) 8.107 0.666 ( -4.214 4.214 5.840) 8.344 0.899 ( -0.152 0.152 -1.134) 1.154 0.907 ( -1.236 1.236 8.232) 8.415 0.953 ( -0.031 0.031 3.065) 3.065 1.036 ( -2.032 2.032 1.917) 3.454 1.081 ( -1.523 1.523 0.425) 2.196 1.163 ( -1.901 1.901 4.025) 4.841 1.186 ( -2.472 2.472 4.432) 5.645 1.303 ( -0.827 0.827 -0.875) 1.461 1.346 ( -1.049 1.049 -1.547) 2.143 1.490 ( 4.480 -4.480 -0.703) 6.374 1.699 ( 1.589 -1.589 0.491) 2.300 1.816 ( -1.316 1.316 0.802) 2.026 1.848 ( -0.878 0.878 1.561) 1.994 2.354 ( -0.014 0.014 -2.000) 2.000 2.360 ( -0.258 0.258 -1.747) 1.785 2.371 ( 0.064 -0.064 -0.718) 0.723 2.379 ( 0.249 -0.249 -0.921) 0.987 2.413 ( -0.472 0.472 -0.171) 0.689 2.429 ( 0.864 -0.864 0.710) 1.413 4.365 ( 1.867 -1.867 2.563) 3.679 4.367 ( 1.435 -1.435 0.277) 2.048 5.040 ( 0.684 -0.684 -1.390) 1.694 5.677 ( 1.725 -1.725 -0.929) 2.611 5.692 ( 1.927 -1.927 -1.426) 3.076 6.310 ( -1.433 1.433 -9.706) 9.916======================= Grid point 13 (9/29) =======================q-point: ( 0.50 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.751 ( -1.794 1.794 3.065) 3.979 0.782 ( -0.747 0.747 3.876) 4.017 0.870 ( 1.645 -1.645 -2.211) 3.209 0.882 ( 0.234 -0.234 -0.628) 0.710 1.083 ( 0.828 -0.828 5.488) 5.611 1.090 ( -1.069 1.069 0.549) 1.608 1.149 ( -4.385 4.385 2.246) 6.595 1.240 ( -1.856 1.856 1.013) 2.813 1.256 ( -0.105 0.105 -0.784) 0.798 1.297 ( 2.515 -2.515 -3.106) 4.722 1.323 ( -1.580 1.580 1.747) 2.836 1.387 ( 3.722 -3.722 0.039) 5.264 1.678 ( 1.150 -1.150 1.670) 2.331 1.853 ( -1.084 1.084 0.352) 1.573 1.866 ( 0.109 -0.109 -0.232) 0.279 2.342 ( -0.574 0.574 -0.903) 1.214 2.350 ( -0.695 0.695 -1.834) 2.081 2.363 ( 0.557 -0.557 0.023) 0.788 2.367 ( -0.174 0.174 -0.390) 0.462 2.411 ( 0.279 -0.279 -0.046) 0.398 2.428 ( -0.238 0.238 -0.121) 0.358 4.338 ( 1.151 -1.151 0.143) 1.634 4.361 ( 1.519 -1.519 3.543) 4.143 5.018 ( 0.094 -0.094 -0.651) 0.664 5.643 ( 1.002 -1.002 -0.713) 1.586 5.650 ( 0.605 -0.605 1.063) 1.364 6.258 ( -2.814 2.814 -7.354) 8.362======================= Grid point 14 (10/29) =======================q-point: (-0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.731 ( 4.751 -4.751 -2.039) 7.022 0.751 ( 2.817 -2.817 -0.292) 3.995 0.872 ( -1.613 1.613 0.165) 2.287 0.903 ( -1.283 1.283 1.543) 2.382 1.044 ( 6.102 -6.102 -1.168) 8.708 1.088 ( 1.492 -1.492 -0.179) 2.117 1.130 ( 2.375 -2.375 -0.621) 3.416 1.199 ( 1.817 -1.817 -3.933) 4.698 1.259 ( 1.758 -1.758 -1.132) 2.732 1.295 ( 0.107 -0.107 -1.607) 1.614 1.365 ( -3.747 3.747 3.178) 6.179 1.381 ( -0.592 0.592 2.190) 2.344 1.684 ( 0.468 -0.468 2.412) 2.501 1.839 ( 0.834 -0.834 -2.100) 2.408 1.866 ( 0.271 -0.271 0.092) 0.394 2.351 ( -0.849 0.849 -1.025) 1.578 2.358 ( -0.852 0.852 0.308) 1.243 2.360 ( -0.179 0.179 0.289) 0.384 2.371 ( -0.533 0.533 -0.065) 0.757 2.408 ( -0.131 0.131 -0.245) 0.307 2.427 ( 0.126 -0.126 -0.348) 0.391 4.323 ( 0.138 -0.138 0.007) 0.196 4.375 ( 0.970 -0.970 3.550) 3.806 5.023 ( -0.734 0.734 0.197) 1.056 5.636 ( -0.730 0.730 0.014) 1.033 5.673 ( -0.499 0.499 2.874) 2.959 6.276 ( -4.614 4.614 -4.392) 7.866======================= Grid point 15 (11/29) =======================q-point: (-0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.565 ( 6.407 -6.407 -4.076) 9.936 0.642 ( 5.856 -5.856 -0.930) 8.333 0.820 ( 9.268 -9.268 -2.047) 13.266 0.911 ( -0.480 0.480 -0.405) 0.790 0.941 ( -0.230 0.230 0.650) 0.727 1.033 ( 3.040 -3.040 0.976) 4.408 1.094 ( 1.659 -1.659 0.594) 2.421 1.100 ( 2.473 -2.473 -3.988) 5.304 1.158 ( 3.986 -3.986 -1.348) 5.797 1.283 ( -0.593 0.593 -2.225) 2.378 1.388 ( 1.547 -1.547 1.032) 2.419 1.489 ( -3.771 3.771 1.753) 5.614 1.708 ( -0.291 0.291 1.800) 1.846 1.793 ( 0.791 -0.791 -2.129) 2.405 1.843 ( 1.658 -1.658 0.108) 2.348 2.363 ( -0.788 0.788 -0.353) 1.169 2.372 ( -0.335 0.335 0.068) 0.479 2.377 ( -0.969 0.969 0.215) 1.388 2.396 ( -1.032 1.032 0.548) 1.559 2.412 ( -0.161 0.161 0.049) 0.233 2.417 ( 0.167 -0.167 -0.429) 0.490 4.333 ( -0.913 0.913 -0.053) 1.292 4.393 ( 0.476 -0.476 2.338) 2.433 5.051 ( -1.244 1.244 0.442) 1.813 5.674 ( -2.229 2.229 0.313) 3.168 5.728 ( -1.154 1.154 2.774) 3.218 6.360 ( -5.466 5.466 -1.839) 7.946======================= Grid point 16 (12/29) =======================q-point: (-0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 94Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.367 ( 7.708 -7.708 0.000) 10.901 0.468 ( 8.570 -8.570 0.000) 12.120 0.564 ( 11.395 -11.395 0.000) 16.114 0.904 ( 1.095 -1.095 0.000) 1.548 0.913 ( 2.138 -2.138 0.000) 3.024 0.967 ( 3.985 -3.985 0.000) 5.636 1.041 ( 0.031 -0.031 0.000) 0.044 1.064 ( 0.943 -0.943 0.000) 1.333 1.079 ( 2.038 -2.038 0.000) 2.882 1.277 ( -0.279 0.279 0.000) 0.395 1.345 ( 2.278 -2.278 0.000) 3.221 1.571 ( -2.407 2.407 0.000) 3.404 1.731 ( -0.602 0.602 0.000) 0.852 1.762 ( 0.618 -0.618 0.000) 0.873 1.800 ( 2.003 -2.003 0.000) 2.832 2.377 ( -0.530 0.530 0.000) 0.749 2.380 ( -0.305 0.305 0.000) 0.431 2.401 ( 0.178 -0.178 0.000) 0.251 2.405 ( -0.837 0.837 0.000) 1.184 2.420 ( -0.689 0.689 0.000) 0.974 2.424 ( -0.464 0.464 0.000) 0.656 4.359 ( -1.293 1.293 0.000) 1.829 4.400 ( 0.203 -0.203 0.000) 0.287 5.084 ( -1.221 1.221 0.000) 1.726 5.734 ( -2.619 2.619 0.000) 3.704 5.775 ( -1.214 1.214 0.000) 1.717 6.469 ( -4.601 4.601 0.000) 6.506======================= Grid point 19 (13/29) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 59Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.500 ( 0.000 -0.000 9.549) 9.549 0.500 ( 0.000 -0.000 9.549) 9.549 0.872 ( 0.000 -0.000 0.799) 0.799 0.878 ( 0.000 -0.000 15.889) 15.889 0.984 ( 0.000 -0.000 0.068) 0.068 0.984 ( 0.000 -0.000 0.068) 0.068 1.030 ( -0.000 0.000 -0.866) 0.866 1.122 ( 0.000 -0.000 5.008) 5.008 1.122 ( 0.000 -0.000 5.008) 5.008 1.282 ( 0.000 -0.000 0.799) 0.799 1.282 ( 0.000 -0.000 0.799) 0.799 1.621 ( -0.000 0.000 -0.691) 0.691 1.780 ( 0.000 -0.000 1.362) 1.362 1.780 ( 0.000 -0.000 1.362) 1.362 1.783 ( 0.000 -0.000 1.206) 1.206 2.354 ( -0.000 0.000 -2.727) 2.727 2.354 ( -0.000 0.000 -2.727) 2.727 2.375 ( -0.000 0.000 -0.923) 0.923 2.375 ( -0.000 0.000 -0.923) 0.923 2.397 ( -0.000 0.000 -0.456) 0.456 2.463 ( 0.000 -0.000 0.988) 0.988 4.407 ( 0.000 -0.000 0.390) 0.390 4.439 ( 0.000 -0.000 3.650) 3.650 5.062 ( -0.000 0.000 -1.663) 1.663 5.748 ( -0.000 0.000 -1.970) 1.970 5.748 ( -0.000 0.000 -1.970) 1.970 6.234 ( -0.000 0.000 -13.669) 13.669======================= Grid point 20 (14/29) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.630 ( -2.126 2.126 7.604) 8.177 0.647 ( -3.338 3.338 7.374) 8.755 0.886 ( -0.258 0.258 -0.047) 0.367 0.970 ( 0.146 -0.146 -0.676) 0.707 0.993 ( -1.764 1.764 -1.165) 2.753 1.007 ( 0.977 -0.977 3.213) 3.497 1.062 ( -1.424 1.424 7.773) 8.029 1.185 ( -0.879 0.879 3.511) 3.725 1.193 ( -1.614 1.614 3.790) 4.424 1.299 ( 0.200 -0.200 1.953) 1.974 1.313 ( -0.830 0.830 1.557) 1.950 1.571 ( 2.982 -2.982 -1.273) 4.405 1.752 ( 1.914 -1.914 1.429) 3.061 1.805 ( -0.653 0.653 1.182) 1.500 1.836 ( -1.453 1.453 1.045) 2.306 2.322 ( -0.241 0.241 -2.839) 2.859 2.323 ( -0.349 0.349 -2.986) 3.026 2.365 ( 0.063 -0.063 -0.644) 0.650 2.369 ( -0.233 0.233 -0.581) 0.668 2.393 ( -0.426 0.426 -0.987) 1.156 2.463 ( 0.892 -0.892 0.916) 1.559 4.400 ( 0.981 -0.981 0.334) 1.427 4.466 ( 2.228 -2.228 5.605) 6.430 5.038 ( 0.508 -0.508 -1.403) 1.576 5.706 ( 1.463 -1.463 -1.141) 2.362 5.711 ( 1.234 -1.234 -1.666) 2.412 6.111 ( -3.065 3.065 -13.915) 14.575======================= Grid point 21 (15/29) =======================q-point: ( 0.50 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.754 ( -1.899 1.899 5.183) 5.837 0.781 ( -2.235 2.235 3.674) 4.847 0.878 ( 0.205 -0.205 -0.792) 0.843 0.930 ( 2.978 -2.978 0.290) 4.221 1.033 ( -2.869 2.869 -1.818) 4.445 1.057 ( -4.166 4.166 -0.509) 5.914 1.163 ( 0.292 -0.292 6.109) 6.123 1.230 ( -0.575 0.575 1.013) 1.299 1.275 ( -1.289 1.289 2.777) 3.322 1.301 ( 0.408 -0.408 0.580) 0.818 1.328 ( 1.403 -1.403 1.615) 2.559 1.470 ( 3.947 -3.947 -1.636) 5.816 1.736 ( 1.440 -1.440 2.706) 3.386 1.834 ( -0.902 0.902 0.704) 1.457 1.859 ( -0.255 0.255 -0.800) 0.878 2.306 ( -0.874 0.874 -2.330) 2.638 2.309 ( -0.983 0.983 -1.524) 2.063 2.358 ( -0.060 0.060 -0.498) 0.505 2.369 ( -0.074 0.074 -0.160) 0.191 2.395 ( -0.671 0.671 -1.109) 1.459 2.447 ( 1.153 -1.153 0.639) 1.752 4.373 ( 1.530 -1.530 0.199) 2.173 4.469 ( 3.038 -3.038 5.457) 6.945 5.014 ( 0.303 -0.303 -0.737) 0.853 5.663 ( 1.454 -1.454 -0.980) 2.278 5.679 ( 0.655 -0.655 1.124) 1.456 6.056 ( -4.840 4.840 -11.144) 13.078======================= Grid point 22 (16/29) =======================q-point: (-0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.803 ( 1.336 -1.336 1.082) 2.178 0.827 ( 2.083 -2.083 -1.082) 3.138 0.855 ( 1.606 -1.606 2.010) 3.033 0.887 ( -1.391 1.391 0.856) 2.145 1.074 ( -2.069 2.069 -1.289) 3.197 1.135 ( 0.173 -0.173 -1.965) 1.981 1.165 ( 1.247 -1.247 1.879) 2.577 1.233 ( 3.442 -3.442 -0.452) 4.889 1.249 ( -0.554 0.554 0.095) 0.789 1.311 ( 1.149 -1.149 2.534) 3.011 1.364 ( -2.365 2.365 1.015) 3.496 1.367 ( 2.754 -2.754 -1.590) 4.207 1.742 ( 1.346 -1.346 3.359) 3.861 1.831 ( 0.710 -0.710 -2.561) 2.751 1.860 ( -0.763 0.763 0.244) 1.107 2.312 ( -1.306 1.306 -1.085) 2.142 2.331 ( -1.571 1.571 -0.095) 2.223 2.358 ( -0.309 0.309 -0.319) 0.540 2.370 ( 0.244 -0.244 0.586) 0.680 2.392 ( -0.288 0.288 -1.149) 1.219 2.433 ( 0.445 -0.445 0.234) 0.671 4.341 ( 1.247 -1.247 0.061) 1.765 4.453 ( 2.463 -2.463 2.986) 4.587 5.011 ( -0.378 0.378 -0.021) 0.536 5.631 ( 0.503 -0.503 -0.287) 0.768 5.696 ( -0.148 0.148 2.193) 2.203 6.085 ( -6.267 6.267 -5.799) 10.592======================= Grid point 23 (17/29) =======================q-point: (-0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 95Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.698 ( 6.492 -6.492 0.000) 9.180 0.747 ( 3.633 -3.633 0.000) 5.138 0.883 ( -1.328 1.328 0.000) 1.877 0.928 ( -1.293 1.293 0.000) 1.828 1.006 ( 7.319 -7.319 0.000) 10.351 1.090 ( 0.341 -0.341 0.000) 0.482 1.140 ( 3.837 -3.837 0.000) 5.427 1.151 ( 2.281 -2.281 0.000) 3.226 1.240 ( 3.050 -3.050 0.000) 4.313 1.264 ( 0.630 -0.630 0.000) 0.891 1.404 ( -4.159 4.159 0.000) 5.882 1.406 ( -0.625 0.625 0.000) 0.884 1.733 ( 1.238 -1.238 0.000) 1.751 1.795 ( 0.669 -0.669 0.000) 0.947 1.868 ( 0.328 -0.328 0.000) 0.465 2.336 ( -1.237 1.237 0.000) 1.750 2.364 ( -0.386 0.386 0.000) 0.546 2.368 ( 0.037 -0.037 0.000) 0.052 2.369 ( -1.515 1.515 0.000) 2.143 2.396 ( -0.657 0.657 0.000) 0.930 2.426 ( 0.396 -0.396 0.000) 0.560 4.323 ( 0.196 -0.196 0.000) 0.277 4.427 ( 1.279 -1.279 0.000) 1.809 5.027 ( -0.976 0.976 0.000) 1.380 5.636 ( -1.033 1.033 0.000) 1.460 5.722 ( -0.796 0.796 0.000) 1.126 6.204 ( -6.537 6.537 0.000) 9.245======================= Grid point 28 (18/29) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.695 ( 0.000 -0.000 7.333) 7.333 0.695 ( 0.000 -0.000 7.333) 7.333 0.889 ( 0.000 -0.000 0.554) 0.554 0.945 ( -0.000 0.000 -3.036) 3.036 0.945 ( -0.000 0.000 -3.036) 3.036 1.009 ( -0.000 0.000 -0.807) 0.807 1.185 ( 0.000 -0.000 10.500) 10.500 1.197 ( 0.000 -0.000 1.120) 1.120 1.197 ( 0.000 -0.000 1.120) 1.120 1.344 ( 0.000 -0.000 3.956) 3.956 1.344 ( 0.000 -0.000 3.956) 3.956 1.584 ( -0.000 0.000 -2.462) 2.462 1.807 ( 0.000 -0.000 0.840) 0.840 1.813 ( 0.000 -0.000 1.252) 1.252 1.813 ( 0.000 -0.000 1.252) 1.252 2.285 ( -0.000 0.000 -2.761) 2.761 2.285 ( -0.000 0.000 -2.761) 2.761 2.359 ( -0.000 0.000 -0.492) 0.492 2.359 ( -0.000 0.000 -0.492) 0.492 2.374 ( -0.000 0.000 -1.295) 1.295 2.484 ( 0.000 -0.000 0.744) 0.744 4.415 ( 0.000 -0.000 0.275) 0.275 4.570 ( 0.000 -0.000 6.989) 6.989 5.030 ( -0.000 0.000 -1.028) 1.028 5.708 ( -0.000 0.000 -1.350) 1.350 5.708 ( -0.000 0.000 -1.350) 1.350 5.906 ( -0.000 0.000 -13.395) 13.395======================= Grid point 29 (19/29) =======================q-point: ( 0.50 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.784 ( -0.970 0.970 5.562) 5.728 0.788 ( -1.070 1.070 4.385) 4.639 0.876 ( 0.629 -0.629 -1.294) 1.571 0.933 ( -2.518 2.518 -1.995) 4.082 0.943 ( -2.448 2.448 -2.316) 4.165 0.996 ( 0.467 -0.467 -0.791) 1.030 1.211 ( -0.371 0.371 0.304) 0.606 1.233 ( -2.327 2.327 0.511) 3.330 1.263 ( 1.382 -1.382 5.169) 5.526 1.363 ( 1.703 -1.703 2.115) 3.205 1.384 ( 0.269 -0.269 3.164) 3.187 1.522 ( 2.641 -2.641 -2.594) 4.547 1.796 ( 1.028 -1.028 2.220) 2.653 1.828 ( -0.349 0.349 0.670) 0.832 1.838 ( -0.508 0.508 -1.003) 1.233 2.265 ( -0.547 0.547 -1.625) 1.800 2.269 ( -0.862 0.862 -1.399) 1.856 2.354 ( 0.070 -0.070 -0.281) 0.298 2.360 ( -0.363 0.363 -0.176) 0.542 2.368 ( -0.573 0.573 -0.872) 1.191 2.479 ( 0.938 -0.938 0.398) 1.385 4.406 ( 1.019 -1.019 0.139) 1.448 4.605 ( 3.047 -3.047 4.731) 6.399 5.015 ( 0.386 -0.386 -0.470) 0.720 5.683 ( 1.052 -1.052 -0.673) 1.634 5.700 ( -0.064 0.064 1.147) 1.151 5.822 ( -4.006 4.006 -9.470) 11.035======================= Grid point 30 (20/29) =======================q-point: (-0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 94Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.820 ( -0.443 0.443 0.000) 0.627 0.839 ( 0.918 -0.918 0.000) 1.299 0.856 ( -1.461 1.461 0.000) 2.066 0.948 ( 3.103 -3.103 0.000) 4.389 0.997 ( -3.289 3.289 0.000) 4.652 1.035 ( -5.546 5.546 0.000) 7.843 1.210 ( 0.826 -0.826 0.000) 1.168 1.257 ( 0.979 -0.979 0.000) 1.385 1.303 ( -3.151 3.151 0.000) 4.456 1.315 ( 3.264 -3.264 0.000) 4.616 1.389 ( 1.611 -1.611 0.000) 2.279 1.420 ( 3.971 -3.971 0.000) 5.616 1.804 ( 1.176 -1.176 0.000) 1.663 1.816 ( 0.199 -0.199 0.000) 0.282 1.844 ( -0.684 0.684 0.000) 0.968 2.275 ( -1.148 1.148 0.000) 1.623 2.291 ( -1.617 1.617 0.000) 2.286 2.352 ( -0.053 0.053 0.000) 0.075 2.369 ( -0.494 0.494 0.000) 0.698 2.377 ( -0.469 0.469 0.000) 0.664 2.455 ( 1.218 -1.218 0.000) 1.723 4.375 ( 1.569 -1.569 0.000) 2.219 4.547 ( 3.842 -3.842 0.000) 5.434 5.007 ( 0.083 -0.083 0.000) 0.118 5.651 ( 1.262 -1.262 0.000) 1.785 5.712 ( 0.262 -0.262 0.000) 0.370 5.891 ( -6.732 6.732 0.000) 9.521======================= Grid point 40 (21/29) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 39Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.819 ( 0.000 -0.000 0.000) 0.000 0.819 ( 0.000 -0.000 0.000) 0.000 0.869 ( -0.000 0.000 -0.000) 0.000 0.869 ( -0.000 0.000 -0.000) 0.000 0.895 ( 0.000 -0.000 0.000) 0.000 0.998 ( 0.000 -0.000 0.000) 0.000 1.206 ( 0.000 -0.000 0.000) 0.000 1.206 ( 0.000 -0.000 0.000) 0.000 1.326 ( 0.000 -0.000 0.000) 0.000 1.399 ( 0.000 -0.000 0.000) 0.000 1.399 ( 0.000 -0.000 0.000) 0.000 1.537 ( -0.000 0.000 -0.000) 0.000 1.818 ( 0.000 -0.000 0.000) 0.000 1.829 ( 0.000 -0.000 0.000) 0.000 1.829 ( 0.000 -0.000 0.000) 0.000 2.249 ( 0.000 -0.000 0.000) 0.000 2.249 ( 0.000 -0.000 0.000) 0.000 2.353 ( 0.000 -0.000 0.000) 0.000 2.353 ( 0.000 -0.000 0.000) 0.000 2.356 ( 0.000 -0.000 0.000) 0.000 2.493 ( 0.000 -0.000 0.000) 0.000 4.419 ( 0.000 -0.000 0.000) 0.000 4.677 ( 0.000 -0.000 0.000) 0.000 5.018 ( 0.000 -0.000 0.000) 0.000 5.692 ( 0.000 -0.000 0.000) 0.000 5.692 ( 0.000 -0.000 0.000) 0.000 5.723 ( 0.000 -0.000 0.000) 0.000======================= Grid point 90 (22/29) =======================q-point: ( 0.38 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.560 ( 0.000 4.874 8.385) 9.698 0.615 ( 0.000 7.556 6.029) 9.667 0.887 ( 0.000 2.079 13.237) 13.399 0.893 ( 0.000 0.836 -0.677) 1.076 0.963 ( -0.000 -1.600 0.435) 1.658 1.033 ( 0.000 3.393 0.949) 3.523 1.047 ( 0.000 2.598 0.138) 2.602 1.128 ( 0.000 0.337 4.760) 4.772 1.165 ( 0.000 3.026 4.990) 5.835 1.275 ( -0.000 -0.591 0.548) 0.806 1.343 ( 0.000 4.008 -1.501) 4.280 1.546 ( -0.000 -5.622 -0.498) 5.644 1.734 ( -0.000 -1.308 0.886) 1.580 1.784 ( 0.000 0.291 1.189) 1.224 1.840 ( 0.000 2.080 1.326) 2.467 2.353 ( -0.000 -0.247 -2.159) 2.173 2.357 ( -0.000 0.260 -2.112) 2.128 2.373 ( -0.000 0.005 -1.667) 1.667 2.378 ( -0.000 -0.098 -0.544) 0.553 2.407 ( 0.000 0.889 -0.245) 0.923 2.441 ( -0.000 -1.817 0.932) 2.042 4.367 ( -0.000 -3.396 1.487) 3.708 4.419 ( 0.000 -0.313 1.994) 2.019 5.050 ( -0.000 -0.896 -1.555) 1.795 5.689 ( -0.000 -3.384 -1.398) 3.662 5.740 ( -0.000 -0.661 -1.640) 1.768 6.271 ( -0.000 0.698 -11.782) 11.802======================= Grid point 91 (23/29) =======================q-point: ( 0.50 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.714 ( -1.180 4.900 5.991) 7.829 0.747 ( -1.118 3.901 4.034) 5.721 0.879 ( -0.058 -1.092 -1.198) 1.622 0.930 ( 1.928 -2.224 -0.348) 2.964 1.047 ( -2.181 4.188 5.841) 7.511 1.071 ( 0.405 2.931 0.823) 3.072 1.113 ( -1.074 3.765 1.563) 4.216 1.182 ( -0.950 -0.886 3.148) 3.406 1.260 ( -1.035 3.501 3.184) 4.844 1.285 ( -0.311 -1.097 2.179) 2.460 1.342 ( 0.767 0.869 -2.878) 3.103 1.459 ( 1.825 -5.770 -0.668) 6.088 1.725 ( 2.431 -0.109 1.761) 3.004 1.815 ( -1.979 0.538 1.017) 2.289 1.865 ( -0.061 0.531 0.072) 0.539 2.325 ( -0.619 -0.045 -2.733) 2.803 2.341 ( 0.020 0.846 -1.574) 1.787 2.357 ( -0.530 -0.359 -1.104) 1.276 2.373 ( 0.199 -0.111 0.023) 0.229 2.415 ( 0.025 1.076 -0.570) 1.218 2.426 ( 0.057 -2.073 0.773) 2.213 4.349 ( 0.132 -2.310 1.358) 2.683 4.430 ( 2.618 -0.246 3.411) 4.307 5.023 ( 0.250 -0.633 -1.076) 1.274 5.648 ( 0.036 -1.931 -0.000) 1.932 5.702 ( 2.388 -0.345 -0.958) 2.596 6.163 ( -3.838 -0.104 -10.817) 11.478======================= Grid point 92 (24/29) =======================q-point: (-0.38 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.792 ( 1.426 0.000 1.426) 2.016 0.837 ( -0.554 0.000 -0.554) 0.783 0.840 ( 1.968 -0.000 1.968) 2.783 0.884 ( 0.872 -0.000 0.872) 1.233 1.088 ( -0.937 -0.000 -0.937) 1.325 1.148 ( -1.695 0.000 -1.695) 2.397 1.166 ( 3.827 -0.000 3.827) 5.413 1.192 ( -2.413 0.000 -2.413) 3.412 1.274 ( 0.389 -0.000 0.389) 0.551 1.296 ( 2.428 -0.000 2.428) 3.433 1.366 ( 0.531 0.000 0.531) 0.751 1.371 ( 0.381 -0.000 0.381) 0.539 1.720 ( 2.556 0.000 2.556) 3.614 1.853 ( -0.632 -0.000 -0.632) 0.894 1.853 ( -0.405 0.000 -0.405) 0.572 2.311 ( -1.913 -0.000 -1.913) 2.705 2.338 ( -0.614 -0.000 -0.614) 0.869 2.352 ( -0.889 0.000 -0.889) 1.258 2.371 ( 0.631 0.000 0.631) 0.892 2.413 ( 0.056 0.000 0.056) 0.079 2.421 ( -0.293 -0.000 -0.293) 0.414 4.343 ( 0.659 0.000 0.659) 0.932 4.433 ( 3.919 0.000 3.919) 5.543 5.011 ( -0.261 0.000 -0.261) 0.369 5.641 ( 0.533 0.000 0.533) 0.754 5.674 ( 1.119 0.000 1.119) 1.583 6.120 ( -7.883 0.000 -7.883) 11.149======================= Grid point 100 (25/29) =======================q-point: ( 0.50 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.733 ( 0.000 3.151 6.330) 7.071 0.747 ( 0.000 3.421 5.216) 6.238 0.876 ( -0.000 -0.950 -0.780) 1.229 0.957 ( -0.000 -0.552 -0.399) 0.682 0.992 ( 0.000 4.010 -2.003) 4.482 1.029 ( 0.000 3.296 -1.757) 3.735 1.162 ( 0.000 -1.665 7.899) 8.073 1.224 ( 0.000 1.250 2.615) 2.899 1.231 ( 0.000 2.615 0.736) 2.717 1.328 ( 0.000 -1.023 1.177) 1.560 1.342 ( 0.000 -0.181 4.351) 4.354 1.519 ( -0.000 -5.135 -2.061) 5.533 1.770 ( 0.000 -0.748 2.114) 2.242 1.813 ( 0.000 0.012 1.176) 1.176 1.853 ( 0.000 1.048 -0.337) 1.101 2.286 ( -0.000 0.083 -2.838) 2.839 2.305 ( -0.000 1.528 -2.006) 2.522 2.351 ( -0.000 -0.646 -0.577) 0.866 2.369 ( 0.000 0.523 -0.262) 0.585 2.390 ( 0.000 1.371 -1.056) 1.731 2.461 ( -0.000 -1.906 0.710) 2.034 4.390 ( -0.000 -2.198 0.474) 2.249 4.520 ( 0.000 -2.814 5.945) 6.577 5.020 ( -0.000 -0.597 -0.914) 1.092 5.674 ( -0.000 -1.845 0.396) 1.887 5.707 ( -0.000 -0.068 -1.100) 1.102 5.974 ( -0.000 3.658 -12.753) 13.267======================= Grid point 101 (26/29) =======================q-point: ( 0.62 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.817 ( 0.057 1.082 2.244) 2.492 0.820 ( -0.274 1.688 2.183) 2.773 0.856 ( -0.492 -1.016 -0.851) 1.414 0.948 ( 2.486 -1.211 2.108) 3.477 1.031 ( -1.098 4.159 -1.844) 4.680 1.061 ( -2.392 5.364 -2.045) 6.219 1.186 ( -2.056 -4.865 1.216) 5.420 1.239 ( 3.008 1.480 0.959) 3.486 1.302 ( -1.893 1.702 2.180) 3.351 1.319 ( 0.758 -0.416 1.327) 1.583 1.370 ( 2.319 -0.457 2.514) 3.451 1.421 ( 1.233 -5.100 -2.444) 5.788 1.781 ( 1.840 -0.208 2.832) 3.383 1.834 ( -1.221 0.228 0.203) 1.259 1.844 ( 0.151 -0.080 -1.584) 1.593 2.268 ( -1.491 0.073 -1.591) 2.181 2.310 ( -0.359 1.806 -0.843) 2.025 2.341 ( -0.687 -0.885 -0.372) 1.180 2.378 ( 0.252 1.113 0.452) 1.227 2.395 ( 0.178 1.411 -0.910) 1.689 2.440 ( 0.195 -2.242 0.360) 2.279 4.367 ( 0.619 -1.683 0.308) 1.819 4.530 ( 2.864 -2.065 3.504) 4.975 5.008 ( 0.057 -0.180 -0.243) 0.308 5.667 ( 2.111 -0.312 0.872) 2.306 5.696 ( 0.213 -0.196 1.096) 1.134 5.921 ( -6.147 2.986 -8.266) 10.725======================= Grid point 102 (27/29) =======================q-point: (-0.25 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.810 ( 2.174 -1.861 -0.000) 2.862 0.818 ( 2.591 -3.000 0.000) 3.964 0.854 ( -0.978 0.258 0.000) 1.011 0.924 ( 2.053 1.508 -0.000) 2.547 1.069 ( -1.516 0.760 0.000) 1.696 1.119 ( 0.023 0.944 -0.000) 0.945 1.149 ( -2.309 -6.170 0.000) 6.587 1.216 ( 4.519 1.691 -0.000) 4.825 1.289 ( 1.853 -1.451 -0.000) 2.354 1.333 ( -0.224 -2.152 0.000) 2.163 1.346 ( 4.218 -1.170 -0.000) 4.377 1.392 ( -1.775 4.804 -0.000) 5.121 1.776 ( 2.145 -1.044 -0.000) 2.386 1.813 ( 0.845 -0.037 -0.000) 0.846 1.858 ( -1.069 0.406 0.000) 1.143 2.286 ( -2.733 0.143 0.000) 2.737 2.331 ( -0.923 1.179 -0.000) 1.497 2.338 ( -1.236 -1.102 0.000) 1.656 2.382 ( 0.742 -0.400 -0.000) 0.843 2.405 ( 0.575 2.537 -0.000) 2.602 2.423 ( -0.505 -1.380 0.000) 1.470 4.349 ( 1.129 0.246 -0.000) 1.155 4.492 ( 4.142 -0.575 -0.000) 4.181 5.009 ( -0.470 0.290 0.000) 0.552 5.645 ( 1.898 0.604 -0.000) 1.992 5.707 ( -0.454 -0.122 0.000) 0.470 6.001 ( -10.013 1.972 0.000) 10.206======================= Grid point 109 (28/29) =======================q-point: (-0.38 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.825 ( 0.000 0.507 0.000) 0.507 0.826 ( 0.000 0.525 0.000) 0.525 0.856 ( -0.000 -0.603 -0.000) 0.603 0.949 ( 0.000 5.793 0.000) 5.793 0.959 ( 0.000 4.778 0.000) 4.778 0.991 ( -0.000 -0.531 -0.000) 0.531 1.238 ( 0.000 2.605 0.000) 2.605 1.247 ( 0.000 3.105 0.000) 3.105 1.252 ( -0.000 -5.639 0.000) 5.639 1.379 ( -0.000 -2.023 0.000) 2.023 1.400 ( 0.000 0.065 0.000) 0.065 1.471 ( -0.000 -5.166 -0.000) 5.166 1.819 ( 0.000 0.200 -0.000) 0.200 1.826 ( -0.000 -0.246 0.000) 0.246 1.828 ( -0.000 -0.059 0.000) 0.059 2.249 ( -0.000 -0.000 0.000) 0.000 2.279 ( 0.000 2.143 0.000) 2.143 2.345 ( -0.000 -0.731 0.000) 0.731 2.366 ( 0.000 1.096 0.000) 1.096 2.374 ( 0.000 1.408 0.000) 1.408 2.470 ( -0.000 -1.935 0.000) 1.935 4.395 ( -0.000 -1.922 0.000) 1.922 4.608 ( -0.000 -4.125 0.000) 4.125 5.010 ( -0.000 -0.394 0.000) 0.394 5.694 ( 0.000 0.190 0.000) 0.190 5.716 ( -0.000 -0.583 0.000) 0.583 5.769 ( 0.000 4.840 0.000) 4.840======================= Grid point 180 (29/29) =======================q-point: (-0.25 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 46Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.834 ( 0.000 -0.000 0.000) 0.000 0.840 ( -0.000 -0.758 0.000) 0.758 0.840 ( 0.000 0.758 0.000) 0.758 0.983 ( 0.000 -0.000 0.000) 0.000 1.043 ( -0.000 -0.000 0.000) 0.000 1.099 ( -0.000 -6.958 -0.000) 6.958 1.099 ( 0.000 6.958 0.000) 6.958 1.312 ( -0.000 -3.450 0.000) 3.450 1.312 ( 0.000 3.450 0.000) 3.450 1.323 ( -0.000 -0.000 -0.000) 0.000 1.354 ( 0.000 0.000 -0.000) 0.000 1.400 ( 0.000 -0.000 0.000) 0.000 1.822 ( -0.000 -0.000 -0.000) 0.000 1.825 ( -0.000 -0.228 0.000) 0.228 1.825 ( 0.000 0.228 0.000) 0.228 2.249 ( 0.000 -0.000 0.000) 0.000 2.321 ( -0.000 -1.340 0.000) 1.340 2.321 ( 0.000 1.340 0.000) 1.340 2.395 ( -0.000 -0.000 0.000) 0.000 2.413 ( -0.000 -2.688 0.000) 2.688 2.413 ( 0.000 2.688 0.000) 2.688 4.362 ( -0.000 -0.000 0.000) 0.000 4.556 ( 0.000 -0.000 0.000) 0.000 5.005 ( 0.000 -0.000 0.000) 0.000 5.702 ( -0.000 -0.527 0.000) 0.527 5.702 ( 0.000 0.527 0.000) 0.527 5.835 ( -0.000 -0.000 0.000) 0.000=================== 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 3/13824 10.0 10.553 10.553 10.553 -0.000 -0.000 0.000 3/13824 20.0 3.008 3.008 3.008 -0.000 -0.000 0.000 3/13824 30.0 1.672 1.672 1.672 -0.000 -0.000 0.000 3/13824 40.0 1.170 1.170 1.170 -0.000 -0.000 0.000 3/13824 50.0 0.916 0.916 0.916 -0.000 -0.000 0.000 3/13824 60.0 0.764 0.764 0.764 -0.000 -0.000 0.000 3/13824 70.0 0.663 0.663 0.663 -0.000 -0.000 0.000 3/13824 80.0 0.589 0.589 0.589 -0.000 -0.000 0.000 3/13824 90.0 0.532 0.532 0.532 -0.000 -0.000 0.000 3/13824 100.0 0.487 0.487 0.487 -0.000 -0.000 0.000 3/13824 110.0 0.449 0.449 0.449 -0.000 -0.000 0.000 3/13824 120.0 0.417 0.417 0.417 -0.000 -0.000 0.000 3/13824 130.0 0.389 0.389 0.389 -0.000 -0.000 0.000 3/13824 140.0 0.365 0.365 0.365 -0.000 -0.000 0.000 3/13824 150.0 0.343 0.343 0.343 -0.000 -0.000 0.000 3/13824 160.0 0.324 0.324 0.324 -0.000 -0.000 0.000 3/13824 170.0 0.307 0.307 0.307 -0.000 -0.000 0.000 3/13824 180.0 0.292 0.292 0.292 -0.000 -0.000 0.000 3/13824 190.0 0.278 0.278 0.278 -0.000 -0.000 0.000 3/13824 200.0 0.266 0.266 0.266 -0.000 -0.000 0.000 3/13824 210.0 0.254 0.254 0.254 -0.000 -0.000 0.000 3/13824 220.0 0.243 0.243 0.243 -0.000 -0.000 0.000 3/13824 230.0 0.234 0.234 0.234 -0.000 -0.000 0.000 3/13824 240.0 0.225 0.225 0.225 -0.000 -0.000 0.000 3/13824 250.0 0.216 0.216 0.216 -0.000 -0.000 0.000 3/13824 260.0 0.208 0.208 0.208 -0.000 -0.000 0.000 3/13824 270.0 0.201 0.201 0.201 -0.000 -0.000 0.000 3/13824 280.0 0.194 0.194 0.194 -0.000 -0.000 0.000 3/13824 290.0 0.188 0.188 0.188 -0.000 -0.000 0.000 3/13824 300.0 0.182 0.182 0.182 -0.000 -0.000 0.000 3/13824 310.0 0.177 0.177 0.177 -0.000 -0.000 0.000 3/13824 320.0 0.171 0.171 0.171 -0.000 -0.000 0.000 3/13824 330.0 0.166 0.166 0.166 -0.000 -0.000 0.000 3/13824 340.0 0.162 0.162 0.162 -0.000 -0.000 0.000 3/13824 350.0 0.157 0.157 0.157 -0.000 -0.000 0.000 3/13824 360.0 0.153 0.153 0.153 -0.000 -0.000 0.000 3/13824 370.0 0.149 0.149 0.149 -0.000 -0.000 0.000 3/13824 380.0 0.145 0.145 0.145 -0.000 -0.000 0.000 3/13824 390.0 0.142 0.142 0.142 -0.000 -0.000 0.000 3/13824 400.0 0.138 0.138 0.138 -0.000 -0.000 0.000 3/13824 410.0 0.135 0.135 0.135 -0.000 -0.000 0.000 3/13824 420.0 0.132 0.132 0.132 -0.000 -0.000 0.000 3/13824 430.0 0.129 0.129 0.129 -0.000 -0.000 0.000 3/13824 440.0 0.126 0.126 0.126 -0.000 -0.000 0.000 3/13824 450.0 0.123 0.123 0.123 -0.000 -0.000 0.000 3/13824 460.0 0.121 0.121 0.121 -0.000 -0.000 0.000 3/13824 470.0 0.118 0.118 0.118 -0.000 -0.000 0.000 3/13824 480.0 0.116 0.116 0.116 -0.000 -0.000 0.000 3/13824 490.0 0.114 0.114 0.114 -0.000 -0.000 0.000 3/13824 500.0 0.111 0.111 0.111 -0.000 -0.000 0.000 3/13824 510.0 0.109 0.109 0.109 -0.000 -0.000 0.000 3/13824 520.0 0.107 0.107 0.107 -0.000 -0.000 0.000 3/13824 530.0 0.105 0.105 0.105 -0.000 -0.000 0.000 3/13824 540.0 0.103 0.103 0.103 -0.000 -0.000 0.000 3/13824 550.0 0.102 0.102 0.102 -0.000 -0.000 0.000 3/13824 560.0 0.100 0.100 0.100 -0.000 -0.000 0.000 3/13824 570.0 0.098 0.098 0.098 -0.000 -0.000 0.000 3/13824 580.0 0.096 0.096 0.096 -0.000 -0.000 0.000 3/13824 590.0 0.095 0.095 0.095 -0.000 -0.000 0.000 3/13824 600.0 0.093 0.093 0.093 -0.000 -0.000 0.000 3/13824 610.0 0.092 0.092 0.092 -0.000 -0.000 0.000 3/13824 620.0 0.090 0.090 0.090 -0.000 -0.000 0.000 3/13824 630.0 0.089 0.089 0.089 -0.000 -0.000 0.000 3/13824 640.0 0.088 0.088 0.088 -0.000 -0.000 0.000 3/13824 650.0 0.086 0.086 0.086 -0.000 -0.000 0.000 3/13824 660.0 0.085 0.085 0.085 -0.000 -0.000 0.000 3/13824 670.0 0.084 0.084 0.084 -0.000 -0.000 0.000 3/13824 680.0 0.083 0.083 0.083 -0.000 -0.000 0.000 3/13824 690.0 0.081 0.081 0.081 -0.000 -0.000 0.000 3/13824 700.0 0.080 0.080 0.080 -0.000 -0.000 0.000 3/13824 710.0 0.079 0.079 0.079 -0.000 -0.000 0.000 3/13824 720.0 0.078 0.078 0.078 -0.000 -0.000 0.000 3/13824 730.0 0.077 0.077 0.077 -0.000 -0.000 0.000 3/13824 740.0 0.076 0.076 0.076 -0.000 -0.000 0.000 3/13824 750.0 0.075 0.075 0.075 -0.000 -0.000 0.000 3/13824 760.0 0.074 0.074 0.074 -0.000 -0.000 0.000 3/13824 770.0 0.073 0.073 0.073 -0.000 -0.000 0.000 3/13824 780.0 0.072 0.072 0.072 -0.000 -0.000 0.000 3/13824 790.0 0.071 0.071 0.071 -0.000 -0.000 0.000 3/13824 800.0 0.070 0.070 0.070 -0.000 -0.000 0.000 3/13824 810.0 0.070 0.070 0.070 -0.000 -0.000 0.000 3/13824 820.0 0.069 0.069 0.069 -0.000 -0.000 0.000 3/13824 830.0 0.068 0.068 0.068 -0.000 -0.000 0.000 3/13824 840.0 0.067 0.067 0.067 -0.000 -0.000 0.000 3/13824 850.0 0.066 0.066 0.066 -0.000 -0.000 0.000 3/13824 860.0 0.066 0.066 0.066 -0.000 -0.000 0.000 3/13824 870.0 0.065 0.065 0.065 -0.000 -0.000 0.000 3/13824 880.0 0.064 0.064 0.064 -0.000 -0.000 0.000 3/13824 890.0 0.063 0.063 0.063 -0.000 -0.000 0.000 3/13824 900.0 0.063 0.063 0.063 -0.000 -0.000 0.000 3/13824 910.0 0.062 0.062 0.062 -0.000 -0.000 0.000 3/13824 920.0 0.061 0.061 0.061 -0.000 -0.000 0.000 3/13824 930.0 0.061 0.061 0.061 -0.000 -0.000 0.000 3/13824 940.0 0.060 0.060 0.060 -0.000 -0.000 0.000 3/13824 950.0 0.059 0.059 0.059 -0.000 -0.000 0.000 3/13824 960.0 0.059 0.059 0.059 -0.000 -0.000 0.000 3/13824 970.0 0.058 0.058 0.058 -0.000 -0.000 0.000 3/13824 980.0 0.058 0.058 0.058 -0.000 -0.000 0.000 3/13824 990.0 0.057 0.057 0.057 -0.000 -0.000 0.000 3/13824 1000.0 0.056 0.056 0.056 -0.000 -0.000 0.000 3/13824Thermal conductivity related properties were written into "kappa-m888.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:24:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|