# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/a1562dc8-cbcb-4d90-979c-bbf97454f396/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 Cs2ZrCl6 / Fm-3m (225) / materials id 638729](https://mdr.nims.go.jp/datasets/296889e3-e20b-4e16-82b6-227959e044aa) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 20:57:49]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)Number of symmetry operations in supercell: 192------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 5.171670749999999 5.171670749999999 b 5.171670749999999 0.000000000000000 5.171670749999999 c 5.171670749999999 5.171670749999999 0.000000000000000Atomic positions (fractional): *1 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 2 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 *3 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 *4 Cl 0.23802349893803 0.23802349893803 0.76197650106197 35.453 5 Cl 0.23802349893803 0.76197650106197 0.23802349893803 35.453 6 Cl 0.76197650106197 0.23802349893803 0.76197650106197 35.453 7 Cl 0.76197650106197 0.76197650106197 0.23802349893803 35.453 8 Cl 0.23802349893803 0.76197650106197 0.76197650106197 35.453 9 Cl 0.76197650106197 0.23802349893803 0.23802349893803 35.453-------------------------------- unit cell ---------------------------------Lattice vectors: a 10.343341499999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.343341499999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.343341499999998Atomic positions (fractional): *1 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 2 *9 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 3 10 Zr 0.00000000000000 0.50000000000000 0.50000000000000 91.224 > 3 11 Zr 0.50000000000000 0.00000000000000 0.50000000000000 91.224 > 3 12 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 3 *13 Cl 0.50000000000000 0.00000000000000 0.73802349893803 35.453 > 4 14 Cl 0.50000000000000 0.73802349893803 0.00000000000000 35.453 > 5 15 Cl 0.50000000000000 0.26197650106197 0.00000000000000 35.453 > 6 16 Cl 0.00000000000000 0.00000000000000 0.76197650106197 35.453 > 7 17 Cl 0.76197650106197 0.00000000000000 0.00000000000000 35.453 > 8 18 Cl 0.23802349893803 0.00000000000000 0.00000000000000 35.453 > 9 19 Cl 0.50000000000000 0.50000000000000 0.23802349893803 35.453 > 4 20 Cl 0.50000000000000 0.23802349893803 0.50000000000000 35.453 > 5 21 Cl 0.50000000000000 0.76197650106197 0.50000000000000 35.453 > 6 22 Cl 0.00000000000000 0.50000000000000 0.26197650106197 35.453 > 7 23 Cl 0.76197650106197 0.50000000000000 0.50000000000000 35.453 > 8 24 Cl 0.23802349893803 0.50000000000000 0.50000000000000 35.453 > 9 25 Cl 0.00000000000000 0.00000000000000 0.23802349893803 35.453 > 4 26 Cl 0.00000000000000 0.73802349893803 0.50000000000000 35.453 > 5 27 Cl 0.00000000000000 0.26197650106197 0.50000000000000 35.453 > 6 28 Cl 0.50000000000000 0.00000000000000 0.26197650106197 35.453 > 7 29 Cl 0.26197650106197 0.00000000000000 0.50000000000000 35.453 > 8 30 Cl 0.73802349893803 0.00000000000000 0.50000000000000 35.453 > 9 31 Cl 0.00000000000000 0.50000000000000 0.73802349893803 35.453 > 4 32 Cl 0.00000000000000 0.23802349893803 0.00000000000000 35.453 > 5 33 Cl 0.00000000000000 0.76197650106197 0.00000000000000 35.453 > 6 34 Cl 0.50000000000000 0.50000000000000 0.76197650106197 35.453 > 7 35 Cl 0.26197650106197 0.50000000000000 0.00000000000000 35.453 > 8 36 Cl 0.73802349893803 0.50000000000000 0.00000000000000 35.453 > 9-------------------------------- super cell --------------------------------Lattice vectors: a 10.343341499999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.343341499999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.343341499999998Atomic positions (fractional): *1 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 2 *9 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 3 10 Zr 0.00000000000000 0.50000000000000 0.50000000000000 91.224 > 3 11 Zr 0.50000000000000 0.00000000000000 0.50000000000000 91.224 > 3 12 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 3 *13 Cl 0.50000000000000 0.00000000000000 0.73802349893803 35.453 > 4 14 Cl 0.50000000000000 0.73802349893803 0.00000000000000 35.453 > 5 15 Cl 0.50000000000000 0.26197650106197 0.00000000000000 35.453 > 6 16 Cl 0.00000000000000 0.00000000000000 0.76197650106197 35.453 > 7 17 Cl 0.76197650106197 0.00000000000000 0.00000000000000 35.453 > 8 18 Cl 0.23802349893803 0.00000000000000 0.00000000000000 35.453 > 9 19 Cl 0.50000000000000 0.50000000000000 0.23802349893803 35.453 > 4 20 Cl 0.50000000000000 0.23802349893803 0.50000000000000 35.453 > 5 21 Cl 0.50000000000000 0.76197650106197 0.50000000000000 35.453 > 6 22 Cl 0.00000000000000 0.50000000000000 0.26197650106197 35.453 > 7 23 Cl 0.76197650106197 0.50000000000000 0.50000000000000 35.453 > 8 24 Cl 0.23802349893803 0.50000000000000 0.50000000000000 35.453 > 9 25 Cl 0.00000000000000 0.00000000000000 0.23802349893803 35.453 > 4 26 Cl 0.00000000000000 0.73802349893803 0.50000000000000 35.453 > 5 27 Cl 0.00000000000000 0.26197650106197 0.50000000000000 35.453 > 6 28 Cl 0.50000000000000 0.00000000000000 0.26197650106197 35.453 > 7 29 Cl 0.26197650106197 0.00000000000000 0.50000000000000 35.453 > 8 30 Cl 0.73802349893803 0.00000000000000 0.50000000000000 35.453 > 9 31 Cl 0.00000000000000 0.50000000000000 0.73802349893803 35.453 > 4 32 Cl 0.00000000000000 0.23802349893803 0.00000000000000 35.453 > 5 33 Cl 0.00000000000000 0.76197650106197 0.00000000000000 35.453 > 6 34 Cl 0.50000000000000 0.50000000000000 0.76197650106197 35.453 > 7 35 Cl 0.26197650106197 0.50000000000000 0.00000000000000 35.453 > 8 36 Cl 0.73802349893803 0.50000000000000 0.00000000000000 35.453 > 9----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.0754206 0.0000000 0.0000000 0.0000000 3.0754206 0.0000000 0.0000000 0.0000000 3.0754206-------------------------- Born effective charges -------------------------- 1 Cs 1.3439537 0.0000000 0.0000000 0.0000000 1.3439537 0.0000000 0.0000000 0.0000000 1.3439537 2 Cs 1.3439537 0.0000000 0.0000000 0.0000000 1.3439537 0.0000000 0.0000000 0.0000000 1.3439537 3 Zr 4.1859687 0.0000000 0.0000000 0.0000000 4.1859687 0.0000000 0.0000000 0.0000000 4.1859687 4 Cl -0.7841383 0.0000000 0.0000000 0.0000000 -0.7841383 0.0000000 0.0000000 0.0000000 -1.8686615 5 Cl -0.7841383 0.0000000 0.0000000 0.0000000 -1.8686615 0.0000000 0.0000000 0.0000000 -0.7841383 6 Cl -0.7841383 0.0000000 0.0000000 0.0000000 -1.8686615 0.0000000 0.0000000 0.0000000 -0.7841383 7 Cl -0.7841383 0.0000000 0.0000000 0.0000000 -0.7841383 0.0000000 0.0000000 0.0000000 -1.8686615 8 Cl -1.8686615 0.0000000 0.0000000 0.0000000 -0.7841383 0.0000000 0.0000000 0.0000000 -0.7841383 9 Cl -1.8686615 0.0000000 0.0000000 0.0000000 -0.7841383 0.0000000 0.0000000 0.0000000 -0.7841383----------------------------------------------------------------------------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: 0.006Solver: 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 (zz) -0.00000000 (zz) 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 (zz) -0.00000000 (zz) 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 20:57:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 20:57:51]-------------------------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 5.171670749999999 5.171670749999999 b 5.171670749999999 0.000000000000000 5.171670749999999 c 5.171670749999999 5.171670749999999 0.000000000000000Atomic positions (fractional): 1 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 2 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 3 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 4 Cl 0.23802349893803 0.23802349893803 0.76197650106197 35.453 5 Cl 0.23802349893803 0.76197650106197 0.23802349893803 35.453 6 Cl 0.76197650106197 0.23802349893803 0.76197650106197 35.453 7 Cl 0.76197650106197 0.76197650106197 0.23802349893803 35.453 8 Cl 0.23802349893803 0.76197650106197 0.76197650106197 35.453 9 Cl 0.76197650106197 0.23802349893803 0.23802349893803 35.453-------------------------------- supercell ---------------------------------Lattice vectors: a 10.343341499999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.343341499999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.343341499999998Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 2 9 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 9 10 Zr 0.00000000000000 0.50000000000000 0.50000000000000 91.224 > 9 11 Zr 0.50000000000000 0.00000000000000 0.50000000000000 91.224 > 9 12 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 9 13 Cl 0.50000000000000 0.00000000000000 0.73802349893803 35.453 > 13 14 Cl 0.50000000000000 0.73802349893803 0.00000000000000 35.453 > 14 15 Cl 0.50000000000000 0.26197650106197 0.00000000000000 35.453 > 15 16 Cl 0.00000000000000 0.00000000000000 0.76197650106197 35.453 > 16 17 Cl 0.76197650106197 0.00000000000000 0.00000000000000 35.453 > 17 18 Cl 0.23802349893803 0.00000000000000 0.00000000000000 35.453 > 18 19 Cl 0.50000000000000 0.50000000000000 0.23802349893803 35.453 > 13 20 Cl 0.50000000000000 0.23802349893803 0.50000000000000 35.453 > 14 21 Cl 0.50000000000000 0.76197650106197 0.50000000000000 35.453 > 15 22 Cl 0.00000000000000 0.50000000000000 0.26197650106197 35.453 > 16 23 Cl 0.76197650106197 0.50000000000000 0.50000000000000 35.453 > 17 24 Cl 0.23802349893803 0.50000000000000 0.50000000000000 35.453 > 18 25 Cl 0.00000000000000 0.00000000000000 0.23802349893803 35.453 > 13 26 Cl 0.00000000000000 0.73802349893803 0.50000000000000 35.453 > 14 27 Cl 0.00000000000000 0.26197650106197 0.50000000000000 35.453 > 15 28 Cl 0.50000000000000 0.00000000000000 0.26197650106197 35.453 > 16 29 Cl 0.26197650106197 0.00000000000000 0.50000000000000 35.453 > 17 30 Cl 0.73802349893803 0.00000000000000 0.50000000000000 35.453 > 18 31 Cl 0.00000000000000 0.50000000000000 0.73802349893803 35.453 > 13 32 Cl 0.00000000000000 0.23802349893803 0.00000000000000 35.453 > 14 33 Cl 0.00000000000000 0.76197650106197 0.00000000000000 35.453 > 15 34 Cl 0.50000000000000 0.50000000000000 0.76197650106197 35.453 > 16 35 Cl 0.26197650106197 0.50000000000000 0.00000000000000 35.453 > 17 36 Cl 0.73802349893803 0.50000000000000 0.00000000000000 35.453 > 18----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.0754206 0.0000000 0.0000000 0.0000000 3.0754206 0.0000000 0.0000000 0.0000000 3.0754206-------------------------- Born effective charges -------------------------- 1 Cs 1.3439537 0.0000000 0.0000000 0.0000000 1.3439537 0.0000000 0.0000000 0.0000000 1.3439537 2 Cs 1.3439537 0.0000000 0.0000000 0.0000000 1.3439537 0.0000000 0.0000000 0.0000000 1.3439537 3 Zr 4.1859687 0.0000000 0.0000000 0.0000000 4.1859687 0.0000000 0.0000000 0.0000000 4.1859687 4 Cl -0.7841383 0.0000000 0.0000000 0.0000000 -0.7841383 0.0000000 0.0000000 0.0000000 -1.8686615 5 Cl -0.7841383 0.0000000 0.0000000 0.0000000 -1.8686615 0.0000000 0.0000000 0.0000000 -0.7841383 6 Cl -0.7841383 0.0000000 0.0000000 0.0000000 -1.8686615 0.0000000 0.0000000 0.0000000 -0.7841383 7 Cl -0.7841383 0.0000000 0.0000000 0.0000000 -0.7841383 0.0000000 0.0000000 0.0000000 -1.8686615 8 Cl -1.8686615 0.0000000 0.0000000 0.0000000 -0.7841383 0.0000000 0.0000000 0.0000000 -0.7841383 9 Cl -1.8686615 0.0000000 0.0000000 0.0000000 -0.7841383 0.0000000 0.0000000 0.0000000 -0.7841383----------------------------------------------------------------------------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: -0.00000310 (xzy) -0.00000310 (xzy) -0.00000310 (xyz)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 20:57:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 20:57:52]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: 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 5.171670749999999 5.171670749999999 b 5.171670749999999 0.000000000000000 5.171670749999999 c 5.171670749999999 5.171670749999999 0.000000000000000Atomic positions (fractional): 1 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 2 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 3 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 4 Cl 0.23802349893803 0.23802349893803 0.76197650106197 35.453 5 Cl 0.23802349893803 0.76197650106197 0.23802349893803 35.453 6 Cl 0.76197650106197 0.23802349893803 0.76197650106197 35.453 7 Cl 0.76197650106197 0.76197650106197 0.23802349893803 35.453 8 Cl 0.23802349893803 0.76197650106197 0.76197650106197 35.453 9 Cl 0.76197650106197 0.23802349893803 0.23802349893803 35.453-------------------------------- supercell ---------------------------------Lattice vectors: a 10.343341499999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.343341499999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.343341499999998Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 2 9 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 9 10 Zr 0.00000000000000 0.50000000000000 0.50000000000000 91.224 > 9 11 Zr 0.50000000000000 0.00000000000000 0.50000000000000 91.224 > 9 12 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 9 13 Cl 0.50000000000000 0.00000000000000 0.73802349893803 35.453 > 13 14 Cl 0.50000000000000 0.73802349893803 0.00000000000000 35.453 > 14 15 Cl 0.50000000000000 0.26197650106197 0.00000000000000 35.453 > 15 16 Cl 0.00000000000000 0.00000000000000 0.76197650106197 35.453 > 16 17 Cl 0.76197650106197 0.00000000000000 0.00000000000000 35.453 > 17 18 Cl 0.23802349893803 0.00000000000000 0.00000000000000 35.453 > 18 19 Cl 0.50000000000000 0.50000000000000 0.23802349893803 35.453 > 13 20 Cl 0.50000000000000 0.23802349893803 0.50000000000000 35.453 > 14 21 Cl 0.50000000000000 0.76197650106197 0.50000000000000 35.453 > 15 22 Cl 0.00000000000000 0.50000000000000 0.26197650106197 35.453 > 16 23 Cl 0.76197650106197 0.50000000000000 0.50000000000000 35.453 > 17 24 Cl 0.23802349893803 0.50000000000000 0.50000000000000 35.453 > 18 25 Cl 0.00000000000000 0.00000000000000 0.23802349893803 35.453 > 13 26 Cl 0.00000000000000 0.73802349893803 0.50000000000000 35.453 > 14 27 Cl 0.00000000000000 0.26197650106197 0.50000000000000 35.453 > 15 28 Cl 0.50000000000000 0.00000000000000 0.26197650106197 35.453 > 16 29 Cl 0.26197650106197 0.00000000000000 0.50000000000000 35.453 > 17 30 Cl 0.73802349893803 0.00000000000000 0.50000000000000 35.453 > 18 31 Cl 0.00000000000000 0.50000000000000 0.73802349893803 35.453 > 13 32 Cl 0.00000000000000 0.23802349893803 0.00000000000000 35.453 > 14 33 Cl 0.00000000000000 0.76197650106197 0.00000000000000 35.453 > 15 34 Cl 0.50000000000000 0.50000000000000 0.76197650106197 35.453 > 16 35 Cl 0.26197650106197 0.50000000000000 0.00000000000000 35.453 > 17 36 Cl 0.73802349893803 0.50000000000000 0.00000000000000 35.453 > 18----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 3.0754206 0.0000000 0.0000000 0.0000000 3.0754206 0.0000000 0.0000000 0.0000000 3.0754206-------------------------- Born effective charges -------------------------- 1 Cs 1.3439537 0.0000000 0.0000000 0.0000000 1.3439537 0.0000000 0.0000000 0.0000000 1.3439537 2 Cs 1.3439537 0.0000000 0.0000000 0.0000000 1.3439537 0.0000000 0.0000000 0.0000000 1.3439537 3 Zr 4.1859687 0.0000000 0.0000000 0.0000000 4.1859687 0.0000000 0.0000000 0.0000000 4.1859687 4 Cl -0.7841383 0.0000000 0.0000000 0.0000000 -0.7841383 0.0000000 0.0000000 0.0000000 -1.8686615 5 Cl -0.7841383 0.0000000 0.0000000 0.0000000 -1.8686615 0.0000000 0.0000000 0.0000000 -0.7841383 6 Cl -0.7841383 0.0000000 0.0000000 0.0000000 -1.8686615 0.0000000 0.0000000 0.0000000 -0.7841383 7 Cl -0.7841383 0.0000000 0.0000000 0.0000000 -0.7841383 0.0000000 0.0000000 0.0000000 -1.8686615 8 Cl -1.8686615 0.0000000 0.0000000 0.0000000 -0.7841383 0.0000000 0.0000000 0.0000000 -0.7841383 9 Cl -1.8686615 0.0000000 0.0000000 0.0000000 -0.7841383 0.0000000 0.0000000 0.0000000 -0.7841383----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000310 (xzy) -0.00000310 (xzy) -0.00000310 (xyz)Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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: 0.64, Number of G-points: 307, Lambda: 0.12Running 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: 0.00e+00 0.00e+00 3.43e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 29Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.330 ( 0.000 0.000 0.000) 0.000 1.330 ( 0.000 0.000 0.000) 0.000 1.330 ( 0.000 0.000 0.000) 0.000 1.398 ( 0.000 0.000 0.000) 0.000 1.398 ( 0.000 0.000 0.000) 0.000 1.398 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 4.234 ( 0.000 0.000 0.000) 0.000 4.234 ( 0.000 0.000 0.000) 0.000 4.234 ( 0.000 0.000 0.000) 0.000 4.514 ( 0.000 0.000 0.000) 0.000 4.514 ( 0.000 0.000 0.000) 0.000 4.514 ( 0.000 0.000 0.000) 0.000 7.611 ( 0.000 0.000 0.000) 0.000 7.611 ( 0.000 0.000 0.000) 0.000 9.084 ( 0.000 0.000 0.000) 0.000 9.084 ( 0.000 0.000 0.000) 0.000 9.084 ( 0.000 0.000 0.000) 0.000 9.506 ( 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: 0.00e+00 0.00e+00 3.43e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.322 ( -8.490 8.490 8.490) 14.705 0.322 ( -8.490 8.490 8.490) 14.705 0.417 ( -11.404 11.404 11.404) 19.753 1.319 ( 0.654 -0.654 -0.654) 1.132 1.319 ( 0.654 -0.654 -0.654) 1.132 1.326 ( 0.198 -0.198 -0.198) 0.342 1.448 ( -2.616 2.616 2.616) 4.531 1.453 ( -2.914 2.914 2.914) 5.046 1.453 ( -2.914 2.914 2.914) 5.046 1.706 ( -1.098 1.098 1.098) 1.903 1.706 ( -1.098 1.098 1.098) 1.903 2.075 ( 1.722 -1.722 -1.722) 2.983 2.671 ( 0.371 -0.371 -0.371) 0.642 2.698 ( -1.034 1.034 1.034) 1.792 2.698 ( -1.034 1.034 1.034) 1.792 4.217 ( 0.843 -0.843 -0.843) 1.460 4.217 ( 0.843 -0.843 -0.843) 1.460 4.507 ( 0.389 -0.389 -0.389) 0.674 4.507 ( 0.389 -0.389 -0.389) 0.674 4.511 ( 0.065 -0.065 -0.065) 0.113 4.602 ( -0.594 0.594 0.594) 1.028 7.612 ( -0.050 0.050 0.050) 0.087 7.612 ( -0.050 0.050 0.050) 0.087 9.080 ( 0.251 -0.251 -0.251) 0.434 9.080 ( 0.251 -0.251 -0.251) 0.434 9.496 ( 0.536 -0.536 -0.536) 0.929 10.133 ( 0.917 -0.917 -0.917) 1.589======================= Grid point 2 (3/29) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.43e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 65Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.602 ( -6.809 6.809 6.809) 11.793 0.602 ( -6.809 6.809 6.809) 11.793 0.822 ( -10.884 10.884 10.884) 18.852 1.285 ( 1.152 -1.152 -1.152) 1.995 1.285 ( 1.152 -1.152 -1.152) 1.995 1.317 ( 0.248 -0.248 -0.248) 0.430 1.568 ( -3.638 3.638 3.638) 6.301 1.585 ( -3.964 3.964 3.964) 6.866 1.585 ( -3.964 3.964 3.964) 6.866 1.755 ( -1.438 1.438 1.438) 2.490 1.755 ( -1.438 1.438 1.438) 2.490 1.976 ( 3.778 -3.778 -3.778) 6.544 2.652 ( 0.659 -0.659 -0.659) 1.141 2.744 ( -1.382 1.382 1.382) 2.394 2.744 ( -1.382 1.382 1.382) 2.394 4.180 ( 1.050 -1.050 -1.050) 1.818 4.180 ( 1.050 -1.050 -1.050) 1.818 4.487 ( 0.670 -0.670 -0.670) 1.160 4.487 ( 0.670 -0.670 -0.670) 1.160 4.514 ( -0.217 0.217 0.217) 0.376 4.625 ( -0.602 0.602 0.602) 1.042 7.614 ( -0.090 0.090 0.090) 0.155 7.614 ( -0.090 0.090 0.090) 0.155 9.068 ( 0.381 -0.381 -0.381) 0.660 9.068 ( 0.381 -0.381 -0.381) 0.660 9.470 ( 0.785 -0.785 -0.785) 1.359 10.091 ( 1.299 -1.299 -1.299) 2.251======================= Grid point 3 (4/29) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.43e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.804 ( -4.119 4.119 4.119) 7.133 0.804 ( -4.119 4.119 4.119) 7.133 1.195 ( -9.170 9.170 9.170) 15.883 1.241 ( 1.157 -1.157 -1.157) 2.004 1.241 ( 1.157 -1.157 -1.157) 2.004 1.314 ( -0.509 0.509 0.509) 0.882 1.687 ( -2.592 2.592 2.592) 4.489 1.714 ( -2.843 2.843 2.843) 4.924 1.714 ( -2.843 2.843 2.843) 4.924 1.798 ( 6.066 -6.066 -6.066) 10.507 1.798 ( -0.806 0.806 0.806) 1.397 1.798 ( -0.806 0.806 0.806) 1.397 2.627 ( 0.599 -0.599 -0.599) 1.037 2.788 ( -0.898 0.898 0.898) 1.555 2.788 ( -0.898 0.898 0.898) 1.555 4.149 ( 0.600 -0.600 -0.600) 1.038 4.149 ( 0.600 -0.600 -0.600) 1.038 4.463 ( 0.584 -0.584 -0.584) 1.011 4.463 ( 0.584 -0.584 -0.584) 1.011 4.525 ( -0.310 0.310 0.310) 0.537 4.642 ( -0.319 0.319 0.319) 0.553 7.618 ( -0.076 0.076 0.076) 0.131 7.618 ( -0.076 0.076 0.076) 0.131 9.055 ( 0.287 -0.287 -0.287) 0.498 9.055 ( 0.287 -0.287 -0.287) 0.498 9.444 ( 0.572 -0.572 -0.572) 0.991 10.048 ( 0.922 -0.922 -0.922) 1.597======================= Grid point 4 (5/29) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.43e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 35Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.883 ( -0.000 0.000 0.000) 0.000 0.883 ( -0.000 0.000 0.000) 0.000 1.216 ( -0.000 0.000 0.000) 0.000 1.216 ( -0.000 0.000 0.000) 0.000 1.296 ( -0.000 0.000 0.000) 0.000 1.532 ( -0.000 0.000 0.000) 0.000 1.546 ( 0.000 -0.000 -0.000) 0.000 1.736 ( -0.000 0.000 0.000) 0.000 1.772 ( -0.000 0.000 0.000) 0.000 1.772 ( -0.000 0.000 0.000) 0.000 1.810 ( 0.000 -0.000 -0.000) 0.000 1.810 ( 0.000 -0.000 -0.000) 0.000 2.615 ( -0.000 0.000 0.000) 0.000 2.804 ( -0.000 0.000 0.000) 0.000 2.804 ( -0.000 0.000 0.000) 0.000 4.139 ( -0.000 0.000 0.000) 0.000 4.139 ( -0.000 0.000 0.000) 0.000 4.451 ( -0.000 0.000 0.000) 0.000 4.451 ( -0.000 0.000 0.000) 0.000 4.531 ( -0.000 0.000 0.000) 0.000 4.648 ( -0.000 0.000 0.000) 0.000 7.619 ( -0.000 0.000 0.000) 0.000 7.619 ( -0.000 0.000 0.000) 0.000 9.049 ( -0.000 0.000 0.000) 0.000 9.049 ( -0.000 0.000 0.000) 0.000 9.433 ( -0.000 0.000 0.000) 0.000 10.031 ( -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: 0.00e+00 0.00e+00 3.43e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.299 ( 0.000 -0.000 12.411) 12.411 0.299 ( 0.000 -0.000 12.411) 12.411 0.575 ( 0.000 -0.000 22.795) 22.795 1.314 ( -0.000 0.000 -1.302) 1.302 1.320 ( -0.000 0.000 -0.925) 0.925 1.320 ( -0.000 0.000 -0.925) 0.925 1.410 ( 0.000 -0.000 0.919) 0.919 1.493 ( 0.000 -0.000 7.093) 7.093 1.493 ( 0.000 -0.000 7.093) 7.093 1.689 ( 0.000 -0.000 0.431) 0.431 1.689 ( 0.000 -0.000 0.431) 0.431 2.094 ( -0.000 0.000 -1.024) 1.024 2.690 ( 0.000 -0.000 1.023) 1.023 2.690 ( 0.000 -0.000 1.023) 1.023 2.698 ( 0.000 -0.000 1.566) 1.566 4.231 ( -0.000 0.000 -0.152) 0.152 4.231 ( -0.000 0.000 -0.152) 0.152 4.501 ( -0.000 0.000 -1.116) 1.116 4.501 ( -0.000 0.000 -1.116) 1.116 4.532 ( 0.000 -0.000 1.380) 1.380 4.576 ( -0.000 0.000 -1.103) 1.103 7.612 ( 0.000 -0.000 0.069) 0.069 7.652 ( 0.000 -0.000 3.592) 3.592 9.087 ( 0.000 -0.000 0.186) 0.186 9.087 ( 0.000 -0.000 0.186) 0.186 9.493 ( -0.000 0.000 -0.981) 0.981 10.076 ( -0.000 0.000 -6.160) 6.160======================= Grid point 11 (7/29) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.43e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.515 ( -5.014 5.014 9.645) 11.971 0.553 ( -7.126 7.126 9.846) 14.089 0.861 ( -2.172 2.172 19.338) 19.580 1.283 ( 0.750 -0.750 -2.089) 2.342 1.293 ( 0.815 -0.815 -1.518) 1.906 1.317 ( -0.543 0.543 -0.765) 1.083 1.478 ( -4.104 4.104 1.049) 5.897 1.597 ( -1.149 1.149 6.786) 6.978 1.603 ( -1.477 1.477 7.141) 7.440 1.714 ( -1.073 1.073 1.406) 2.069 1.733 ( -2.240 2.240 0.822) 3.272 2.038 ( 3.059 -3.059 -1.575) 4.604 2.678 ( 1.316 -1.316 0.962) 2.096 2.719 ( -1.066 1.066 1.246) 1.956 2.745 ( -1.195 1.195 2.150) 2.734 4.199 ( 1.943 -1.943 -0.025) 2.748 4.216 ( 1.087 -1.087 0.033) 1.538 4.471 ( 0.359 -0.359 -1.920) 1.986 4.481 ( 0.229 -0.229 -1.568) 1.601 4.544 ( 0.585 -0.585 1.668) 1.861 4.593 ( -1.818 1.818 -1.041) 2.774 7.614 ( -0.067 0.067 0.097) 0.136 7.675 ( 2.170 -2.170 5.172) 6.014 9.082 ( 0.585 -0.585 0.628) 1.039 9.083 ( 0.473 -0.473 0.217) 0.704 9.474 ( 0.439 -0.439 -1.104) 1.267 10.014 ( -1.930 1.930 -8.514) 8.941======================= Grid point 12 (8/29) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.43e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.735 ( -4.669 4.669 6.673) 9.388 0.811 ( -4.415 4.415 8.100) 10.227 1.137 ( -4.151 4.151 11.318) 12.749 1.239 ( -0.054 0.054 -1.074) 1.077 1.252 ( 0.903 -0.903 -1.643) 2.081 1.329 ( -0.237 0.237 1.160) 1.208 1.596 ( -4.786 4.786 -0.811) 6.817 1.690 ( -1.505 1.505 2.433) 3.232 1.720 ( -2.179 2.179 4.755) 5.666 1.767 ( -0.745 0.745 3.104) 3.278 1.771 ( 0.274 -0.274 -1.417) 1.469 1.930 ( 4.204 -4.204 0.439) 5.962 2.656 ( 1.437 -1.437 1.069) 2.296 2.764 ( -1.312 1.312 1.104) 2.159 2.793 ( -0.647 0.647 1.543) 1.794 4.159 ( 1.328 -1.328 0.460) 1.933 4.186 ( 1.494 -1.494 0.332) 2.139 4.443 ( -0.226 0.226 -2.519) 2.539 4.456 ( 0.163 -0.163 -1.564) 1.581 4.548 ( 0.638 -0.638 1.537) 1.782 4.621 ( -1.263 1.263 -0.627) 1.893 7.617 ( -0.085 0.085 0.093) 0.152 7.681 ( 2.608 -2.608 5.377) 6.520 9.071 ( 0.707 -0.707 0.168) 1.014 9.079 ( 0.806 -0.806 1.798) 2.128 9.449 ( 0.523 -0.523 -0.819) 1.104 9.961 ( -2.669 2.669 -9.142) 9.891======================= Grid point 13 (9/29) =======================q-point: ( 0.50 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.43e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.884 ( -1.807 1.807 4.100) 4.831 0.934 ( 1.139 -1.139 4.668) 4.938 1.165 ( -0.538 0.538 -3.022) 3.116 1.215 ( 0.414 -0.414 -1.183) 1.320 1.344 ( 0.002 -0.002 1.823) 1.823 1.449 ( -6.506 6.506 8.968) 12.849 1.617 ( 5.768 -5.768 -7.218) 10.892 1.671 ( -3.353 3.353 -3.166) 5.702 1.744 ( -0.637 0.637 0.131) 0.910 1.790 ( 1.445 -1.445 2.702) 3.387 1.826 ( -1.701 1.701 2.859) 3.737 1.880 ( 2.760 -2.760 2.349) 4.555 2.640 ( 1.133 -1.133 1.641) 2.293 2.802 ( -0.682 0.682 0.890) 1.313 2.808 ( 0.211 -0.211 -0.006) 0.299 4.151 ( 0.378 -0.378 1.541) 1.631 4.155 ( 1.217 -1.217 0.188) 1.731 4.423 ( -0.714 0.714 -2.524) 2.718 4.442 ( -0.328 0.328 -0.790) 0.916 4.551 ( 0.566 -0.566 1.251) 1.485 4.636 ( -0.592 0.592 -0.616) 1.039 7.619 ( -0.024 0.024 0.027) 0.043 7.679 ( 2.556 -2.556 4.651) 5.891 9.057 ( 0.530 -0.530 0.108) 0.757 9.086 ( 1.165 -1.165 3.178) 3.580 9.434 ( 0.161 -0.161 -0.279) 0.360 9.931 ( -3.731 3.731 -8.318) 9.851======================= Grid point 14 (10/29) =======================q-point: (-0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.43e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.864 ( 5.512 -5.512 -1.441) 7.928 0.899 ( 3.214 -3.214 1.084) 4.673 1.178 ( -2.000 2.000 -1.179) 3.064 1.219 ( -1.231 1.231 0.198) 1.752 1.346 ( 6.576 -6.576 -5.846) 10.985 1.356 ( 3.542 -3.542 1.931) 5.368 1.671 ( -4.501 4.501 0.825) 6.419 1.684 ( -0.949 0.949 -3.165) 3.438 1.740 ( 3.418 -3.418 -0.688) 4.882 1.768 ( -1.523 1.523 1.939) 2.898 1.814 ( 3.077 -3.077 -0.025) 4.351 1.870 ( 0.932 -0.932 2.333) 2.680 2.642 ( 0.512 -0.512 1.997) 2.124 2.785 ( 0.787 -0.787 -1.466) 1.840 2.813 ( 0.560 -0.560 0.545) 0.962 4.136 ( 0.253 -0.253 -0.159) 0.392 4.172 ( -0.036 0.036 2.423) 2.423 4.421 ( -1.431 1.431 -2.086) 2.906 4.453 ( -0.811 0.811 0.119) 1.153 4.550 ( 0.736 -0.736 1.237) 1.617 4.635 ( -0.103 0.103 -0.965) 0.976 7.618 ( 0.059 -0.059 -0.046) 0.096 7.670 ( 2.226 -2.226 3.364) 4.607 9.050 ( 0.065 -0.065 0.058) 0.109 9.097 ( 1.392 -1.392 3.577) 4.083 9.437 ( -0.434 0.434 0.195) 0.644 9.945 ( -4.590 4.590 -6.127) 8.926======================= Grid point 15 (11/29) =======================q-point: (-0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.43e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.664 ( 7.614 -7.614 -4.421) 11.640 0.771 ( 7.243 -7.243 -0.542) 10.258 1.022 ( 11.327 -11.327 -3.756) 16.453 1.240 ( -2.267 2.267 -0.638) 3.269 1.263 ( -1.618 1.618 0.601) 2.366 1.346 ( 1.291 -1.291 1.503) 2.364 1.623 ( 4.445 -4.445 -1.706) 6.513 1.641 ( 2.111 -2.111 -1.869) 3.522 1.661 ( 4.236 -4.236 -1.635) 6.210 1.702 ( 0.465 -0.465 -2.718) 2.796 1.839 ( 3.058 -3.058 1.048) 4.449 1.926 ( -4.560 4.560 2.971) 7.101 2.660 ( 0.009 -0.009 1.631) 1.631 2.741 ( 1.017 -1.017 -1.889) 2.374 2.787 ( 1.760 -1.760 0.084) 2.490 4.144 ( -1.062 1.062 -0.130) 1.507 4.205 ( -0.222 0.222 2.219) 2.241 4.440 ( -1.771 1.771 -1.309) 2.827 4.478 ( -0.873 0.873 0.345) 1.283 4.546 ( 0.884 -0.884 1.393) 1.872 4.620 ( 0.194 -0.194 -1.271) 1.300 7.616 ( 0.096 -0.096 -0.051) 0.145 7.654 ( 1.659 -1.659 1.842) 2.983 9.055 ( -0.381 0.381 0.008) 0.539 9.102 ( 1.178 -1.178 2.310) 2.848 9.456 ( -0.867 0.867 0.313) 1.265 10.000 ( -4.435 4.435 -3.096) 6.995======================= Grid point 16 (12/29) =======================q-point: (-0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.43e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 94Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.424 ( 8.813 -8.813 0.000) 12.463 0.554 ( 10.054 -10.054 0.000) 14.218 0.697 ( 13.365 -13.365 0.000) 18.901 1.288 ( -1.852 1.852 0.000) 2.619 1.302 ( -1.195 1.195 0.000) 1.690 1.332 ( 0.482 -0.482 0.000) 0.681 1.504 ( 4.018 -4.018 0.000) 5.682 1.525 ( 4.921 -4.921 0.000) 6.960 1.549 ( 4.326 -4.326 0.000) 6.118 1.685 ( -0.117 0.117 0.000) 0.165 1.767 ( 3.086 -3.086 0.000) 4.364 2.037 ( -2.988 2.988 0.000) 4.226 2.674 ( -0.147 0.147 0.000) 0.207 2.702 ( 0.923 -0.923 0.000) 1.306 2.738 ( 2.089 -2.089 0.000) 2.954 4.179 ( -1.735 1.735 0.000) 2.453 4.227 ( -0.266 0.266 0.000) 0.377 4.472 ( -1.510 1.510 0.000) 2.136 4.499 ( -0.632 0.632 0.000) 0.893 4.536 ( 0.809 -0.809 0.000) 1.145 4.603 ( 0.339 -0.339 0.000) 0.480 7.613 ( 0.084 -0.084 0.000) 0.119 7.633 ( 0.992 -0.992 0.000) 1.403 9.067 ( -0.566 0.566 0.000) 0.800 9.094 ( 0.594 -0.594 0.000) 0.840 9.481 ( -0.891 0.891 0.000) 1.260 10.075 ( -3.151 3.151 0.000) 4.455======================= Grid point 19 (13/29) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.43e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 59Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.592 ( 0.000 -0.000 11.570) 11.570 0.592 ( 0.000 -0.000 11.570) 11.570 1.082 ( 0.000 -0.000 18.838) 18.838 1.271 ( -0.000 0.000 -2.136) 2.136 1.281 ( -0.000 0.000 -2.422) 2.422 1.281 ( -0.000 0.000 -2.422) 2.422 1.438 ( 0.000 -0.000 1.275) 1.275 1.643 ( 0.000 -0.000 2.314) 2.314 1.643 ( 0.000 -0.000 2.314) 2.314 1.754 ( 0.000 -0.000 6.984) 6.984 1.754 ( 0.000 -0.000 6.984) 6.984 2.048 ( -0.000 0.000 -3.021) 3.021 2.724 ( 0.000 -0.000 1.627) 1.627 2.724 ( 0.000 -0.000 1.627) 1.627 2.745 ( 0.000 -0.000 2.171) 2.171 4.230 ( 0.000 -0.000 0.179) 0.179 4.230 ( 0.000 -0.000 0.179) 0.179 4.461 ( -0.000 0.000 -2.071) 2.071 4.461 ( -0.000 0.000 -2.071) 2.071 4.537 ( -0.000 0.000 -2.008) 2.008 4.575 ( 0.000 -0.000 2.007) 2.007 7.614 ( 0.000 -0.000 0.098) 0.098 7.794 ( 0.000 -0.000 8.136) 8.136 9.093 ( 0.000 -0.000 0.291) 0.291 9.093 ( 0.000 -0.000 0.291) 0.291 9.465 ( -0.000 0.000 -1.155) 1.155 9.859 ( -0.000 0.000 -11.407) 11.407======================= Grid point 20 (14/29) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.43e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.753 ( -2.099 2.099 9.621) 10.068 0.793 ( -4.779 4.779 9.595) 11.736 1.224 ( 0.440 -0.440 -2.025) 2.119 1.236 ( 1.084 -1.084 3.833) 4.128 1.241 ( 0.375 -0.375 -2.939) 2.987 1.330 ( -2.076 2.076 8.578) 9.066 1.490 ( -2.893 2.893 -0.060) 4.091 1.668 ( -0.825 0.825 -0.353) 1.218 1.687 ( -2.434 2.434 1.093) 3.612 1.827 ( 1.687 -1.687 5.209) 5.730 1.841 ( 0.523 -0.523 7.105) 7.143 1.988 ( 1.302 -1.302 -2.296) 2.943 2.714 ( 1.657 -1.657 1.920) 3.029 2.754 ( -0.796 0.796 1.515) 1.887 2.791 ( -0.936 0.936 1.433) 1.951 4.212 ( 1.641 -1.641 1.145) 2.588 4.222 ( 0.989 -0.989 0.519) 1.492 4.414 ( 0.776 -0.776 -2.807) 3.014 4.435 ( -0.016 0.016 -2.149) 2.150 4.547 ( -1.696 1.696 -1.615) 2.891 4.598 ( -0.107 0.107 1.644) 1.651 7.616 ( -0.068 0.068 0.087) 0.130 7.854 ( 3.628 -3.628 9.117) 10.462 9.089 ( 0.540 -0.540 0.254) 0.805 9.108 ( -0.601 0.601 1.656) 1.861 9.449 ( 0.267 -0.267 -0.866) 0.945 9.746 ( -2.729 2.729 -13.017) 13.577======================= Grid point 21 (15/29) =======================q-point: ( 0.50 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.43e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.905 ( -1.811 1.811 6.976) 7.431 0.993 ( -2.495 2.495 6.601) 7.484 1.162 ( 2.328 -2.328 -1.782) 3.743 1.199 ( 0.061 -0.061 -2.942) 2.944 1.280 ( -3.903 3.903 -1.093) 5.627 1.484 ( -1.064 1.064 9.526) 9.644 1.551 ( -3.238 3.238 -2.119) 5.045 1.644 ( 2.011 -2.011 -3.109) 4.214 1.771 ( 3.058 -3.058 -1.148) 4.475 1.786 ( -3.710 3.710 1.786) 5.543 1.879 ( 2.111 -2.111 3.999) 4.990 1.962 ( 1.569 -1.569 1.745) 2.823 2.701 ( 1.597 -1.597 2.394) 3.290 2.793 ( -1.000 1.000 1.146) 1.820 2.810 ( 0.057 -0.057 -0.156) 0.176 4.196 ( 1.656 -1.656 0.445) 2.384 4.197 ( 1.289 -1.289 2.584) 3.162 4.370 ( -0.382 0.382 -3.451) 3.493 4.418 ( -0.526 0.526 -1.369) 1.558 4.563 ( -0.680 0.680 -0.405) 1.044 4.617 ( -0.324 0.324 0.522) 0.695 7.619 ( -0.058 0.058 0.041) 0.092 7.845 ( 4.967 -4.967 7.039) 9.944 9.075 ( 0.784 -0.784 0.159) 1.119 9.160 ( 0.144 -0.144 5.128) 5.132 9.434 ( 0.243 -0.243 -0.459) 0.574 9.681 ( -5.257 5.257 -13.041) 15.011======================= Grid point 22 (16/29) =======================q-point: (-0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.43e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.979 ( 1.333 -1.333 2.953) 3.503 1.010 ( 5.749 -5.749 1.276) 8.230 1.123 ( -1.604 1.604 -0.301) 2.288 1.183 ( -1.318 1.318 -1.259) 2.249 1.365 ( -2.003 2.003 -0.168) 2.837 1.489 ( 6.500 -6.500 -2.560) 9.542 1.601 ( -2.902 2.902 -1.835) 4.495 1.614 ( -2.134 2.134 4.153) 5.134 1.726 ( -1.184 1.184 -1.226) 2.075 1.835 ( 3.863 -3.863 0.944) 5.543 1.879 ( -2.040 2.040 1.199) 3.124 1.914 ( 3.758 -3.758 0.600) 5.348 2.694 ( 1.369 -1.369 2.170) 2.907 2.789 ( 0.823 -0.823 -1.254) 1.711 2.822 ( -0.391 0.391 0.593) 0.811 4.158 ( 1.520 -1.520 0.041) 2.150 4.208 ( 0.642 -0.642 2.482) 2.642 4.355 ( -1.525 1.525 -2.597) 3.376 4.428 ( -1.065 1.065 -0.309) 1.538 4.573 ( -0.065 0.065 0.454) 0.463 4.622 ( -0.023 0.023 -0.359) 0.360 7.619 ( 0.021 -0.021 -0.005) 0.030 7.793 ( 4.369 -4.369 3.345) 7.027 9.059 ( 0.579 -0.579 0.067) 0.821 9.196 ( 2.311 -2.311 4.779) 5.790 9.429 ( -0.203 0.203 -0.198) 0.348 9.706 ( -7.492 7.492 -7.896) 13.214======================= Grid point 23 (17/29) =======================q-point: (-0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.43e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 95Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.839 ( 8.044 -8.044 0.000) 11.376 0.917 ( 4.728 -4.728 0.000) 6.687 1.175 ( -2.467 2.467 0.000) 3.489 1.222 ( -1.955 1.955 0.000) 2.765 1.251 ( 9.058 -9.058 0.000) 12.809 1.395 ( 1.607 -1.607 0.000) 2.273 1.641 ( -1.030 1.030 0.000) 1.457 1.656 ( -0.718 0.718 0.000) 1.015 1.731 ( 4.823 -4.823 0.000) 6.821 1.802 ( 5.402 -5.402 0.000) 7.639 1.820 ( -5.312 5.312 0.000) 7.512 1.900 ( 0.989 -0.989 0.000) 1.399 2.681 ( 0.780 -0.780 0.000) 1.103 2.754 ( 1.102 -1.102 0.000) 1.558 2.821 ( 0.814 -0.814 0.000) 1.152 4.134 ( 0.341 -0.341 0.000) 0.483 4.216 ( 0.029 -0.029 0.000) 0.041 4.383 ( -2.004 2.004 0.000) 2.834 4.455 ( -1.133 1.133 0.000) 1.603 4.573 ( 0.452 -0.452 0.000) 0.640 4.615 ( 0.199 -0.199 0.000) 0.282 7.618 ( 0.084 -0.084 0.000) 0.118 7.723 ( 2.982 -2.982 0.000) 4.218 9.051 ( 0.092 -0.092 0.000) 0.130 9.163 ( 2.371 -2.371 0.000) 3.353 9.439 ( -0.658 0.658 0.000) 0.930 9.838 ( -6.755 6.755 0.000) 9.554======================= Grid point 28 (18/29) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.43e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.848 ( 0.000 -0.000 9.451) 9.451 0.848 ( 0.000 -0.000 9.451) 9.451 1.198 ( -0.000 0.000 -4.479) 4.479 1.198 ( -0.000 0.000 -4.479) 4.479 1.221 ( -0.000 0.000 -1.742) 1.742 1.465 ( 0.000 -0.000 0.885) 0.885 1.477 ( 0.000 -0.000 13.779) 13.779 1.658 ( 0.000 -0.000 0.035) 0.035 1.658 ( 0.000 -0.000 0.035) 0.035 1.932 ( 0.000 -0.000 5.936) 5.936 1.932 ( 0.000 -0.000 5.936) 5.936 1.942 ( -0.000 0.000 -5.832) 5.832 2.762 ( 0.000 -0.000 1.322) 1.322 2.762 ( 0.000 -0.000 1.322) 1.322 2.792 ( 0.000 -0.000 1.506) 1.506 4.243 ( 0.000 -0.000 0.809) 0.809 4.243 ( 0.000 -0.000 0.809) 0.809 4.406 ( -0.000 0.000 -2.239) 2.239 4.406 ( -0.000 0.000 -2.239) 2.239 4.488 ( -0.000 0.000 -1.774) 1.774 4.619 ( 0.000 -0.000 1.457) 1.457 7.616 ( 0.000 -0.000 0.069) 0.069 8.026 ( 0.000 -0.000 9.990) 9.990 9.099 ( 0.000 -0.000 0.226) 0.226 9.099 ( 0.000 -0.000 0.226) 0.226 9.442 ( -0.000 0.000 -0.674) 0.674 9.560 ( -0.000 0.000 -11.985) 11.985======================= Grid point 29 (19/29) =======================q-point: ( 0.50 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.43e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.963 ( -0.766 0.766 7.376) 7.455 1.002 ( -3.220 3.220 7.570) 8.834 1.144 ( -0.459 0.459 -4.901) 4.944 1.150 ( -1.413 1.413 -4.388) 4.822 1.203 ( 0.243 -0.243 -1.602) 1.638 1.484 ( -1.069 1.069 -0.240) 1.531 1.610 ( 1.196 -1.196 10.046) 10.188 1.653 ( 0.557 -0.557 -0.424) 0.895 1.706 ( -3.522 3.522 0.443) 5.000 1.818 ( 3.095 -3.095 -5.432) 6.976 1.969 ( 1.492 -1.492 2.883) 3.573 1.996 ( -0.216 0.216 1.921) 1.945 2.760 ( 1.053 -1.053 1.463) 2.088 2.783 ( -0.698 0.698 0.737) 1.232 2.808 ( -0.033 0.033 0.036) 0.059 4.238 ( 1.164 -1.164 0.588) 1.748 4.252 ( 0.210 -0.210 1.917) 1.939 4.344 ( 1.877 -1.877 -2.614) 3.725 4.388 ( -0.458 0.458 -1.300) 1.452 4.512 ( -2.264 2.264 -0.894) 3.324 4.630 ( 0.225 -0.225 0.765) 0.829 7.618 ( -0.056 0.056 0.033) 0.086 8.059 ( 5.270 -5.270 5.914) 9.514 9.094 ( 0.577 -0.577 0.116) 0.824 9.173 ( -4.536 4.536 3.755) 7.433 9.432 ( 0.252 -0.252 -3.151) 3.171 9.442 ( -0.983 0.983 -7.592) 7.719======================= Grid point 30 (20/29) =======================q-point: (-0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.43e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 94Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.026 ( 0.300 -0.300 0.000) 0.424 1.087 ( -0.546 0.546 0.000) 0.772 1.130 ( -1.613 1.613 0.000) 2.281 1.146 ( 3.430 -3.430 0.000) 4.851 1.243 ( -6.687 6.687 0.000) 9.457 1.522 ( -2.442 2.442 0.000) 3.454 1.602 ( 3.738 -3.738 0.000) 5.286 1.651 ( 1.242 -1.242 0.000) 1.757 1.707 ( 1.412 -1.412 0.000) 1.997 1.808 ( -4.079 4.079 0.000) 5.768 1.929 ( 3.079 -3.079 0.000) 4.354 1.988 ( 1.837 -1.837 0.000) 2.598 2.744 ( 1.342 -1.342 0.000) 1.898 2.797 ( 0.602 -0.602 0.000) 0.851 2.809 ( -0.930 0.930 0.000) 1.316 4.202 ( 1.902 -1.902 0.000) 2.690 4.262 ( 2.105 -2.105 0.000) 2.977 4.295 ( -1.458 1.458 0.000) 2.062 4.400 ( -0.999 0.999 0.000) 1.412 4.554 ( -1.443 1.443 0.000) 2.041 4.627 ( 0.315 -0.315 0.000) 0.446 7.619 ( -0.040 0.040 0.000) 0.057 7.946 ( 6.169 -6.169 0.000) 8.724 9.077 ( 0.810 -0.810 0.000) 1.145 9.304 ( 2.931 -2.931 0.000) 4.146 9.402 ( -4.918 4.918 0.000) 6.955 9.453 ( -4.636 4.636 0.000) 6.556======================= Grid point 40 (21/29) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.43e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 39Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.019 ( 0.000 -0.000 0.000) 0.000 1.019 ( 0.000 -0.000 0.000) 0.000 1.088 ( -0.000 0.000 -0.000) 0.000 1.088 ( -0.000 0.000 -0.000) 0.000 1.198 ( 0.000 -0.000 0.000) 0.000 1.476 ( 0.000 -0.000 0.000) 0.000 1.658 ( 0.000 -0.000 0.000) 0.000 1.658 ( 0.000 -0.000 0.000) 0.000 1.728 ( 0.000 -0.000 0.000) 0.000 1.786 ( -0.000 0.000 -0.000) 0.000 2.007 ( 0.000 -0.000 0.000) 0.000 2.007 ( 0.000 -0.000 0.000) 0.000 2.779 ( 0.000 -0.000 0.000) 0.000 2.779 ( 0.000 -0.000 0.000) 0.000 2.811 ( 0.000 -0.000 0.000) 0.000 4.258 ( 0.000 -0.000 0.000) 0.000 4.258 ( 0.000 -0.000 0.000) 0.000 4.373 ( 0.000 -0.000 0.000) 0.000 4.373 ( 0.000 -0.000 0.000) 0.000 4.465 ( 0.000 -0.000 0.000) 0.000 4.638 ( 0.000 -0.000 0.000) 0.000 7.617 ( 0.000 -0.000 0.000) 0.000 8.176 ( 0.000 -0.000 0.000) 0.000 9.102 ( 0.000 -0.000 0.000) 0.000 9.102 ( 0.000 -0.000 0.000) 0.000 9.386 ( 0.000 -0.000 0.000) 0.000 9.434 ( 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: 0.00e+00 0.00e+00 3.43e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.664 ( 0.000 5.665 10.265) 11.725 0.744 ( 0.000 9.396 7.756) 12.183 1.094 ( 0.000 2.549 15.568) 15.776 1.233 ( -0.000 -2.242 -2.632) 3.457 1.267 ( -0.000 -1.424 -1.615) 2.153 1.331 ( 0.000 3.145 -0.381) 3.168 1.532 ( 0.000 6.684 -0.150) 6.685 1.661 ( 0.000 0.020 3.570) 3.570 1.679 ( 0.000 2.508 1.685) 3.022 1.744 ( 0.000 -0.542 8.352) 8.370 1.796 ( 0.000 3.617 0.476) 3.648 1.986 ( -0.000 -4.750 -1.402) 4.952 2.689 ( 0.000 -1.259 1.348) 1.845 2.732 ( 0.000 0.674 1.488) 1.634 2.787 ( 0.000 1.870 1.722) 2.542 4.171 ( -0.000 -3.206 0.804) 3.306 4.223 ( -0.000 -0.470 0.079) 0.476 4.426 ( -0.000 -1.672 -2.323) 2.862 4.464 ( -0.000 0.112 -2.044) 2.047 4.571 ( 0.000 -0.182 1.819) 1.828 4.588 ( 0.000 2.145 -1.302) 2.509 7.616 ( 0.000 0.125 0.116) 0.170 7.730 ( 0.000 -3.155 6.672) 7.380 9.070 ( -0.000 -1.311 0.858) 1.567 9.113 ( 0.000 1.603 0.887) 1.832 9.456 ( -0.000 -0.663 -0.994) 1.195 9.901 ( -0.000 1.183 -10.672) 10.737======================= Grid point 91 (23/29) =======================q-point: ( 0.50 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.43e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.855 ( -0.478 5.903 7.583) 9.621 0.926 ( -1.157 4.240 6.348) 7.721 1.171 ( 0.409 -2.327 -2.356) 3.337 1.222 ( 0.483 -1.422 -1.402) 2.055 1.292 ( -2.540 5.049 4.756) 7.387 1.387 ( -0.109 2.430 5.107) 5.657 1.596 ( -1.787 4.388 -3.063) 5.642 1.681 ( -0.613 -1.735 0.660) 1.955 1.735 ( 0.858 -0.046 -0.039) 0.860 1.785 ( -0.847 0.728 -1.405) 1.795 1.842 ( 1.440 1.075 6.874) 7.105 1.931 ( 1.133 -2.761 1.313) 3.261 2.683 ( 1.888 -0.575 1.873) 2.721 2.770 ( -1.536 0.685 1.280) 2.114 2.817 ( 0.310 0.810 0.499) 1.000 4.156 ( 0.165 -1.553 1.826) 2.403 4.207 ( 2.090 -0.445 0.446) 2.183 4.387 ( -1.605 -1.222 -2.583) 3.277 4.439 ( -0.016 0.077 -2.085) 2.086 4.575 ( 1.285 0.163 0.951) 1.607 4.611 ( -1.361 0.906 -0.475) 1.703 7.619 ( -0.003 0.103 0.123) 0.160 7.761 ( 2.755 -2.109 6.555) 7.416 9.071 ( 0.402 -0.995 1.804) 2.099 9.138 ( 2.384 2.045 1.855) 3.648 9.438 ( 0.110 -0.514 -0.591) 0.791 9.800 ( -4.956 -0.059 -11.469) 12.494======================= Grid point 92 (24/29) =======================q-point: (-0.38 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.43e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.956 ( 2.906 0.000 2.906) 4.110 1.003 ( 3.661 0.000 3.661) 5.178 1.124 ( -1.453 0.000 -1.453) 2.054 1.197 ( -0.725 0.000 -0.725) 1.025 1.358 ( -1.067 0.000 -1.067) 1.509 1.536 ( 0.527 0.000 0.527) 0.746 1.546 ( 0.492 -0.000 0.492) 0.696 1.665 ( -0.388 -0.000 -0.388) 0.549 1.679 ( -2.010 0.000 -2.010) 2.842 1.850 ( 1.896 0.000 1.896) 2.682 1.870 ( 0.571 0.000 0.571) 0.807 1.909 ( 2.667 -0.000 2.667) 3.772 2.679 ( 2.253 0.000 2.253) 3.187 2.802 ( -0.159 0.000 -0.159) 0.225 2.813 ( 0.101 0.000 0.101) 0.142 4.166 ( 1.205 0.000 1.205) 1.704 4.185 ( 1.721 0.000 1.721) 2.434 4.375 ( -2.444 0.000 -2.444) 3.456 4.425 ( -1.116 -0.000 -1.116) 1.578 4.573 ( 1.000 0.000 1.000) 1.414 4.622 ( -0.785 0.000 -0.785) 1.110 7.620 ( 0.068 0.000 0.068) 0.097 7.771 ( 5.063 -0.000 5.063) 7.160 9.074 ( 1.554 0.000 1.554) 2.197 9.147 ( 3.062 0.000 3.062) 4.330 9.430 ( -0.128 0.000 -0.128) 0.182 9.758 ( -9.702 0.000 -9.702) 13.720======================= Grid point 100 (25/29) =======================q-point: ( 0.50 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.43e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.895 ( 0.000 3.802 8.504) 9.315 0.935 ( 0.000 5.306 7.776) 9.414 1.165 ( -0.000 -1.888 -3.007) 3.551 1.225 ( -0.000 -0.556 -1.766) 1.852 1.237 ( 0.000 3.394 -3.229) 4.685 1.469 ( 0.000 -0.280 10.969) 10.973 1.506 ( 0.000 3.087 -1.506) 3.435 1.687 ( 0.000 1.546 -0.423) 1.603 1.711 ( 0.000 4.173 1.185) 4.338 1.808 ( -0.000 -6.601 -1.150) 6.701 1.932 ( 0.000 0.063 5.974) 5.974 1.966 ( -0.000 -1.150 0.076) 1.152 2.735 ( 0.000 -1.224 2.245) 2.557 2.767 ( 0.000 0.434 1.235) 1.309 2.812 ( 0.000 0.830 0.258) 0.869 4.209 ( -0.000 -2.155 2.153) 3.046 4.235 ( 0.000 -0.493 0.838) 0.972 4.361 ( -0.000 -1.856 -2.948) 3.484 4.408 ( -0.000 0.133 -2.341) 2.345 4.552 ( 0.000 3.104 -1.361) 3.389 4.612 ( 0.000 -0.569 1.365) 1.479 7.618 ( 0.000 0.173 0.072) 0.187 7.925 ( 0.000 -6.014 8.240) 10.202 9.118 ( 0.000 0.333 3.506) 3.522 9.133 ( 0.000 2.649 0.663) 2.731 9.437 ( -0.000 -0.403 -0.553) 0.684 9.596 ( -0.000 2.080 -13.584) 13.742======================= Grid point 101 (26/29) =======================q-point: ( 0.62 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.43e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.014 ( 1.673 2.657 5.169) 6.048 1.065 ( -0.741 1.319 4.111) 4.380 1.116 ( -0.085 -2.010 -1.976) 2.820 1.188 ( 1.784 0.033 -1.096) 2.094 1.269 ( -3.513 5.055 -2.664) 6.707 1.525 ( -1.411 2.088 -1.943) 3.182 1.565 ( -1.171 -1.985 5.708) 6.155 1.657 ( 4.397 -0.431 -1.827) 4.781 1.708 ( -0.052 -3.812 -0.649) 3.867 1.813 ( -3.039 4.949 1.082) 5.908 1.920 ( 2.287 -3.287 -0.025) 4.005 1.980 ( 1.352 -0.749 2.409) 2.862 2.738 ( 1.918 -0.578 2.158) 2.944 2.795 ( -1.119 0.272 0.584) 1.291 2.809 ( 0.176 -0.000 -0.912) 0.929 4.209 ( 1.952 -0.898 1.376) 2.551 4.234 ( 1.141 -0.765 2.358) 2.729 4.315 ( -1.511 -0.409 -3.274) 3.629 4.393 ( -1.345 0.054 -1.271) 1.851 4.574 ( 0.137 2.216 -0.423) 2.261 4.616 ( -0.279 -0.939 0.467) 1.085 7.621 ( 0.067 0.185 0.044) 0.202 7.912 ( 3.718 -4.415 4.304) 7.200 9.123 ( 4.777 2.031 1.395) 5.375 9.221 ( -1.200 -0.728 6.121) 6.280 9.427 ( 0.008 -0.086 -0.624) 0.630 9.497 ( -7.230 2.500 -11.684) 13.966======================= Grid point 102 (27/29) =======================q-point: (-0.25 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.43e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.016 ( 5.774 -5.633 -0.000) 8.067 1.018 ( 4.093 -1.218 -0.000) 4.270 1.120 ( -1.888 1.661 0.000) 2.515 1.189 ( -0.425 2.202 -0.000) 2.243 1.332 ( -3.274 -1.661 0.000) 3.671 1.486 ( 5.528 -2.554 -0.000) 6.090 1.592 ( -3.205 -3.450 0.000) 4.709 1.636 ( 0.516 5.578 -0.000) 5.602 1.708 ( -2.134 0.987 0.000) 2.351 1.832 ( 2.907 -5.038 0.000) 5.816 1.901 ( -1.335 3.549 -0.000) 3.792 1.943 ( 4.973 -1.169 -0.000) 5.109 2.722 ( 2.309 -0.272 -0.000) 2.325 2.781 ( 0.964 -0.665 -0.000) 1.171 2.822 ( -0.782 0.088 0.000) 0.787 4.177 ( 2.820 0.093 -0.000) 2.822 4.231 ( 1.173 -0.415 -0.000) 1.244 4.327 ( -2.720 1.219 0.000) 2.981 4.410 ( -2.265 0.048 0.000) 2.265 4.590 ( 0.716 1.307 -0.000) 1.490 4.608 ( -0.542 -1.447 0.000) 1.545 7.621 ( 0.151 0.035 -0.000) 0.155 7.846 ( 5.926 -0.681 -0.000) 5.965 9.097 ( 4.228 1.600 -0.000) 4.520 9.216 ( 1.761 -3.928 0.000) 4.304 9.427 ( -0.297 0.351 -0.000) 0.460 9.595 ( -12.400 3.197 0.000) 12.805======================= Grid point 109 (28/29) =======================q-point: (-0.38 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.43e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.046 ( 0.000 1.985 0.000) 1.985 1.088 ( 0.000 0.029 -0.000) 0.029 1.094 ( 0.000 0.354 0.000) 0.354 1.128 ( 0.000 7.494 -0.000) 7.494 1.198 ( -0.000 -0.007 0.000) 0.007 1.484 ( 0.000 0.929 0.000) 0.929 1.662 ( -0.000 -4.801 0.000) 4.801 1.678 ( 0.000 0.877 -0.000) 0.877 1.727 ( 0.000 5.152 0.000) 5.152 1.735 ( -0.000 -3.425 -0.000) 3.425 1.975 ( -0.000 -2.833 0.000) 2.833 2.007 ( -0.000 -0.006 0.000) 0.006 2.775 ( -0.000 -0.295 0.000) 0.295 2.784 ( 0.000 0.344 0.000) 0.344 2.805 ( -0.000 -0.428 -0.000) 0.428 4.251 ( -0.000 -0.374 0.000) 0.374 4.255 ( -0.000 -0.162 0.000) 0.162 4.305 ( -0.000 -3.209 -0.000) 3.209 4.373 ( -0.000 -0.003 0.000) 0.003 4.534 ( 0.000 3.432 0.000) 3.432 4.630 ( -0.000 -0.691 0.000) 0.691 7.619 ( 0.000 0.188 0.000) 0.188 8.043 ( -0.000 -7.732 0.000) 7.732 9.141 ( 0.000 3.095 0.000) 3.095 9.229 ( 0.000 7.418 -0.000) 7.418 9.342 ( -0.000 -3.443 0.000) 3.443 9.432 ( -0.000 -0.232 0.000) 0.232======================= Grid point 180 (29/29) =======================q-point: (-0.25 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.43e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 46Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.089 ( 0.000 -0.000 0.000) 0.000 1.090 ( -0.000 -1.051 0.000) 1.051 1.090 ( 0.000 1.051 -0.000) 1.051 1.198 ( 0.000 -0.000 0.000) 0.000 1.258 ( -0.000 -0.000 -0.000) 0.000 1.542 ( -0.000 -4.130 0.000) 4.130 1.542 ( 0.000 4.130 0.000) 4.130 1.642 ( 0.000 0.000 0.000) 0.000 1.716 ( 0.000 -0.000 0.000) 0.000 1.868 ( -0.000 -5.733 0.000) 5.733 1.868 ( 0.000 5.733 0.000) 5.733 2.007 ( 0.000 -0.000 0.000) 0.000 2.770 ( 0.000 -0.000 0.000) 0.000 2.794 ( -0.000 -0.479 -0.000) 0.479 2.794 ( 0.000 0.479 0.000) 0.479 4.253 ( 0.000 -0.000 0.000) 0.000 4.254 ( -0.000 -0.946 -0.000) 0.946 4.254 ( 0.000 0.946 0.000) 0.946 4.373 ( 0.000 -0.000 0.000) 0.000 4.600 ( -0.000 -1.927 0.000) 1.927 4.600 ( 0.000 1.927 0.000) 1.927 7.623 ( -0.000 -0.000 0.000) 0.000 7.933 ( 0.000 0.000 0.000) 0.000 9.239 ( -0.000 -4.598 0.000) 4.598 9.239 ( 0.000 4.598 0.000) 4.598 9.337 ( 0.000 -0.000 0.000) 0.000 9.425 ( 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 24.187 24.187 24.187 0.000 -0.000 0.000 3/13824 20.0 5.355 5.355 5.355 -0.000 -0.000 0.000 3/13824 30.0 2.835 2.835 2.835 -0.000 -0.000 0.000 3/13824 40.0 1.927 1.927 1.927 -0.000 -0.000 0.000 3/13824 50.0 1.468 1.468 1.468 -0.000 -0.000 0.000 3/13824 60.0 1.193 1.193 1.193 -0.000 -0.000 0.000 3/13824 70.0 1.010 1.010 1.010 -0.000 -0.000 0.000 3/13824 80.0 0.879 0.879 0.879 -0.000 -0.000 0.000 3/13824 90.0 0.782 0.782 0.782 -0.000 -0.000 0.000 3/13824 100.0 0.706 0.706 0.706 -0.000 -0.000 0.000 3/13824 110.0 0.646 0.646 0.646 -0.000 -0.000 0.000 3/13824 120.0 0.596 0.596 0.596 -0.000 -0.000 0.000 3/13824 130.0 0.554 0.554 0.554 -0.000 -0.000 0.000 3/13824 140.0 0.518 0.518 0.518 -0.000 -0.000 0.000 3/13824 150.0 0.487 0.487 0.487 -0.000 -0.000 0.000 3/13824 160.0 0.459 0.459 0.459 -0.000 -0.000 0.000 3/13824 170.0 0.435 0.435 0.435 -0.000 -0.000 0.000 3/13824 180.0 0.413 0.413 0.413 -0.000 -0.000 0.000 3/13824 190.0 0.394 0.394 0.394 -0.000 -0.000 0.000 3/13824 200.0 0.376 0.376 0.376 -0.000 -0.000 0.000 3/13824 210.0 0.360 0.360 0.360 -0.000 -0.000 0.000 3/13824 220.0 0.345 0.345 0.345 -0.000 -0.000 0.000 3/13824 230.0 0.331 0.331 0.331 -0.000 -0.000 0.000 3/13824 240.0 0.318 0.318 0.318 -0.000 -0.000 0.000 3/13824 250.0 0.307 0.307 0.307 -0.000 -0.000 0.000 3/13824 260.0 0.296 0.296 0.296 -0.000 -0.000 0.000 3/13824 270.0 0.286 0.286 0.286 -0.000 -0.000 0.000 3/13824 280.0 0.276 0.276 0.276 -0.000 -0.000 0.000 3/13824 290.0 0.268 0.268 0.268 -0.000 -0.000 0.000 3/13824 300.0 0.259 0.259 0.259 -0.000 -0.000 0.000 3/13824 310.0 0.251 0.251 0.251 -0.000 -0.000 0.000 3/13824 320.0 0.244 0.244 0.244 -0.000 -0.000 0.000 3/13824 330.0 0.237 0.237 0.237 -0.000 -0.000 0.000 3/13824 340.0 0.231 0.231 0.231 -0.000 -0.000 0.000 3/13824 350.0 0.224 0.224 0.224 -0.000 -0.000 0.000 3/13824 360.0 0.219 0.219 0.219 -0.000 -0.000 0.000 3/13824 370.0 0.213 0.213 0.213 -0.000 -0.000 0.000 3/13824 380.0 0.208 0.208 0.208 -0.000 -0.000 0.000 3/13824 390.0 0.203 0.203 0.203 -0.000 -0.000 0.000 3/13824 400.0 0.198 0.198 0.198 -0.000 -0.000 0.000 3/13824 410.0 0.193 0.193 0.193 -0.000 -0.000 0.000 3/13824 420.0 0.189 0.189 0.189 -0.000 -0.000 0.000 3/13824 430.0 0.185 0.185 0.185 -0.000 -0.000 0.000 3/13824 440.0 0.181 0.181 0.181 -0.000 -0.000 0.000 3/13824 450.0 0.177 0.177 0.177 -0.000 -0.000 0.000 3/13824 460.0 0.173 0.173 0.173 -0.000 -0.000 0.000 3/13824 470.0 0.170 0.170 0.170 -0.000 -0.000 0.000 3/13824 480.0 0.166 0.166 0.166 -0.000 -0.000 0.000 3/13824 490.0 0.163 0.163 0.163 -0.000 -0.000 0.000 3/13824 500.0 0.160 0.160 0.160 -0.000 -0.000 0.000 3/13824 510.0 0.157 0.157 0.157 -0.000 -0.000 0.000 3/13824 520.0 0.154 0.154 0.154 -0.000 -0.000 0.000 3/13824 530.0 0.151 0.151 0.151 -0.000 -0.000 0.000 3/13824 540.0 0.148 0.148 0.148 -0.000 -0.000 0.000 3/13824 550.0 0.146 0.146 0.146 -0.000 -0.000 0.000 3/13824 560.0 0.143 0.143 0.143 -0.000 -0.000 0.000 3/13824 570.0 0.141 0.141 0.141 -0.000 -0.000 0.000 3/13824 580.0 0.138 0.138 0.138 -0.000 -0.000 0.000 3/13824 590.0 0.136 0.136 0.136 -0.000 -0.000 0.000 3/13824 600.0 0.134 0.134 0.134 -0.000 -0.000 0.000 3/13824 610.0 0.132 0.132 0.132 -0.000 -0.000 0.000 3/13824 620.0 0.130 0.130 0.130 -0.000 -0.000 0.000 3/13824 630.0 0.128 0.128 0.128 -0.000 -0.000 0.000 3/13824 640.0 0.126 0.126 0.126 -0.000 -0.000 0.000 3/13824 650.0 0.124 0.124 0.124 -0.000 -0.000 0.000 3/13824 660.0 0.122 0.122 0.122 -0.000 -0.000 0.000 3/13824 670.0 0.120 0.120 0.120 -0.000 -0.000 0.000 3/13824 680.0 0.119 0.119 0.119 -0.000 -0.000 0.000 3/13824 690.0 0.117 0.117 0.117 -0.000 -0.000 0.000 3/13824 700.0 0.115 0.115 0.115 -0.000 -0.000 0.000 3/13824 710.0 0.114 0.114 0.114 -0.000 -0.000 0.000 3/13824 720.0 0.112 0.112 0.112 -0.000 -0.000 0.000 3/13824 730.0 0.111 0.111 0.111 -0.000 -0.000 0.000 3/13824 740.0 0.109 0.109 0.109 -0.000 -0.000 0.000 3/13824 750.0 0.108 0.108 0.108 -0.000 -0.000 0.000 3/13824 760.0 0.106 0.106 0.106 -0.000 -0.000 0.000 3/13824 770.0 0.105 0.105 0.105 -0.000 -0.000 0.000 3/13824 780.0 0.104 0.104 0.104 -0.000 -0.000 0.000 3/13824 790.0 0.103 0.103 0.103 -0.000 -0.000 0.000 3/13824 800.0 0.101 0.101 0.101 -0.000 -0.000 0.000 3/13824 810.0 0.100 0.100 0.100 -0.000 -0.000 0.000 3/13824 820.0 0.099 0.099 0.099 -0.000 -0.000 0.000 3/13824 830.0 0.098 0.098 0.098 -0.000 -0.000 0.000 3/13824 840.0 0.097 0.097 0.097 -0.000 -0.000 0.000 3/13824 850.0 0.095 0.095 0.095 -0.000 -0.000 0.000 3/13824 860.0 0.094 0.094 0.094 -0.000 -0.000 0.000 3/13824 870.0 0.093 0.093 0.093 -0.000 -0.000 0.000 3/13824 880.0 0.092 0.092 0.092 -0.000 -0.000 0.000 3/13824 890.0 0.091 0.091 0.091 -0.000 -0.000 0.000 3/13824 900.0 0.090 0.090 0.090 -0.000 -0.000 0.000 3/13824 910.0 0.089 0.089 0.089 -0.000 -0.000 0.000 3/13824 920.0 0.088 0.088 0.088 -0.000 -0.000 0.000 3/13824 930.0 0.087 0.087 0.087 -0.000 -0.000 0.000 3/13824 940.0 0.086 0.086 0.086 -0.000 -0.000 0.000 3/13824 950.0 0.086 0.086 0.086 -0.000 -0.000 0.000 3/13824 960.0 0.085 0.085 0.085 -0.000 -0.000 0.000 3/13824 970.0 0.084 0.084 0.084 -0.000 -0.000 0.000 3/13824 980.0 0.083 0.083 0.083 -0.000 -0.000 0.000 3/13824 990.0 0.082 0.082 0.082 -0.000 -0.000 0.000 3/13824 1000.0 0.081 0.081 0.081 -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 20:57:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|