# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/e7448739-cfe2-4881-9200-ea1dde7748c4/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 Cs2NaInCl6 / Fm-3m (225) / materials id 989571](https://mdr.nims.go.jp/datasets/c799939f-e66a-470c-917f-edb3794e0f44) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-09 04:52:18]-------------------------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 5.246077660000000 5.246077660000000 b 5.246077660000000 0.000000000000000 5.246077660000000 c 5.246077660000000 5.246077660000000 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 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 *4 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 *5 Cl 0.26036316023582 0.73963683976418 0.73963683976418 35.453 6 Cl 0.26036316023582 0.26036316023582 0.73963683976418 35.453 7 Cl 0.73963683976418 0.73963683976418 0.26036316023582 35.453 8 Cl 0.26036316023582 0.73963683976418 0.26036316023582 35.453 9 Cl 0.73963683976418 0.26036316023582 0.73963683976418 35.453 10 Cl 0.73963683976418 0.26036316023582 0.26036316023582 35.453-------------------------------- unit cell ---------------------------------Lattice vectors: a 10.492155320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.492155320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.492155320000000Atomic 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 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 3 10 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 3 11 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 3 12 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 3 *13 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 > 4 14 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 > 4 15 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 4 16 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 > 4 *17 Cl 0.73963683976418 0.00000000000000 0.00000000000000 35.453 > 5 18 Cl 0.50000000000000 0.00000000000000 0.76036316023582 35.453 > 6 19 Cl 0.00000000000000 0.00000000000000 0.73963683976418 35.453 > 7 20 Cl 0.50000000000000 0.76036316023582 0.00000000000000 35.453 > 8 21 Cl 0.50000000000000 0.23963683976418 0.00000000000000 35.453 > 9 22 Cl 0.26036316023582 0.00000000000000 0.00000000000000 35.453 > 10 23 Cl 0.73963683976418 0.50000000000000 0.50000000000000 35.453 > 5 24 Cl 0.50000000000000 0.50000000000000 0.26036316023582 35.453 > 6 25 Cl 0.00000000000000 0.50000000000000 0.23963683976418 35.453 > 7 26 Cl 0.50000000000000 0.26036316023582 0.50000000000000 35.453 > 8 27 Cl 0.50000000000000 0.73963683976418 0.50000000000000 35.453 > 9 28 Cl 0.26036316023582 0.50000000000000 0.50000000000000 35.453 > 10 29 Cl 0.23963683976418 0.00000000000000 0.50000000000000 35.453 > 5 30 Cl 0.00000000000000 0.00000000000000 0.26036316023582 35.453 > 6 31 Cl 0.50000000000000 0.00000000000000 0.23963683976418 35.453 > 7 32 Cl 0.00000000000000 0.76036316023582 0.50000000000000 35.453 > 8 33 Cl 0.00000000000000 0.23963683976418 0.50000000000000 35.453 > 9 34 Cl 0.76036316023582 0.00000000000000 0.50000000000000 35.453 > 10 35 Cl 0.23963683976418 0.50000000000000 0.00000000000000 35.453 > 5 36 Cl 0.00000000000000 0.50000000000000 0.76036316023582 35.453 > 6 37 Cl 0.50000000000000 0.50000000000000 0.73963683976418 35.453 > 7 38 Cl 0.00000000000000 0.26036316023582 0.00000000000000 35.453 > 8 39 Cl 0.00000000000000 0.73963683976418 0.00000000000000 35.453 > 9 40 Cl 0.76036316023582 0.50000000000000 0.00000000000000 35.453 > 10-------------------------------- super cell --------------------------------Lattice vectors: a 10.492155320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.492155320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.492155320000000Atomic 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 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 3 10 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 3 11 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 3 12 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 3 *13 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 > 4 14 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 > 4 15 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 4 16 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 > 4 *17 Cl 0.73963683976418 0.00000000000000 0.00000000000000 35.453 > 5 18 Cl 0.50000000000000 0.00000000000000 0.76036316023582 35.453 > 6 19 Cl 0.00000000000000 0.00000000000000 0.73963683976418 35.453 > 7 20 Cl 0.50000000000000 0.76036316023582 0.00000000000000 35.453 > 8 21 Cl 0.50000000000000 0.23963683976418 0.00000000000000 35.453 > 9 22 Cl 0.26036316023582 0.00000000000000 0.00000000000000 35.453 > 10 23 Cl 0.73963683976418 0.50000000000000 0.50000000000000 35.453 > 5 24 Cl 0.50000000000000 0.50000000000000 0.26036316023582 35.453 > 6 25 Cl 0.00000000000000 0.50000000000000 0.23963683976418 35.453 > 7 26 Cl 0.50000000000000 0.26036316023582 0.50000000000000 35.453 > 8 27 Cl 0.50000000000000 0.73963683976418 0.50000000000000 35.453 > 9 28 Cl 0.26036316023582 0.50000000000000 0.50000000000000 35.453 > 10 29 Cl 0.23963683976418 0.00000000000000 0.50000000000000 35.453 > 5 30 Cl 0.00000000000000 0.00000000000000 0.26036316023582 35.453 > 6 31 Cl 0.50000000000000 0.00000000000000 0.23963683976418 35.453 > 7 32 Cl 0.00000000000000 0.76036316023582 0.50000000000000 35.453 > 8 33 Cl 0.00000000000000 0.23963683976418 0.50000000000000 35.453 > 9 34 Cl 0.76036316023582 0.00000000000000 0.50000000000000 35.453 > 10 35 Cl 0.23963683976418 0.50000000000000 0.00000000000000 35.453 > 5 36 Cl 0.00000000000000 0.50000000000000 0.76036316023582 35.453 > 6 37 Cl 0.50000000000000 0.50000000000000 0.73963683976418 35.453 > 7 38 Cl 0.00000000000000 0.26036316023582 0.00000000000000 35.453 > 8 39 Cl 0.00000000000000 0.73963683976418 0.00000000000000 35.453 > 9 40 Cl 0.76036316023582 0.50000000000000 0.00000000000000 35.453 > 10----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.9712817 0.0000000 0.0000000 0.0000000 2.9712817 0.0000000 0.0000000 0.0000000 2.9712817-------------------------- Born effective charges -------------------------- 1 Cs 1.3369782 0.0000000 0.0000000 0.0000000 1.3369782 0.0000000 0.0000000 0.0000000 1.3369782 2 Cs 1.3369782 0.0000000 0.0000000 0.0000000 1.3369782 0.0000000 0.0000000 0.0000000 1.3369782 3 Na 1.3132028 0.0000000 0.0000000 0.0000000 1.3132028 0.0000000 0.0000000 0.0000000 1.3132028 4 In 3.0169563 0.0000000 0.0000000 0.0000000 3.0169563 0.0000000 0.0000000 0.0000000 3.0169563 5 Cl -1.7433345 0.0000000 0.0000000 0.0000000 -0.8793616 0.0000000 0.0000000 0.0000000 -0.8793616 6 Cl -0.8793616 0.0000000 0.0000000 0.0000000 -0.8793616 0.0000000 0.0000000 0.0000000 -1.7433345 7 Cl -0.8793616 0.0000000 0.0000000 0.0000000 -0.8793616 0.0000000 0.0000000 0.0000000 -1.7433345 8 Cl -0.8793616 0.0000000 0.0000000 0.0000000 -1.7433345 0.0000000 0.0000000 0.0000000 -0.8793616 9 Cl -0.8793616 0.0000000 0.0000000 0.0000000 -1.7433345 0.0000000 0.0000000 0.0000000 -0.8793616 10 Cl -1.7433345 0.0000000 0.0000000 0.0000000 -0.8793616 0.0000000 0.0000000 0.0000000 -0.8793616----------------------------------------------------------------------------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: 120/120Permutation basis: 2352/2352Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 70Number of blocks in projector: 70Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 56Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 14Use standard eigh solver.Tree of FC basis block matrices:- (70, 65), data: False|-- (14, 14), data: True|-- (56, 51), data: True-----Solver_atoms: 1 -- 40 / 40Time (Solver_compr_matrix_reshape): 0.000Solver_block: 80 / 80 - Time: 0.011Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.012--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 120/120Permutation basis: 2352/2352Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 70Number of blocks in projector: 70Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 56Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 14Use standard eigh solver.Tree of FC basis block matrices:- (70, 65), data: False|-- (14, 14), data: True|-- (56, 51), 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 2026-01-09 04:52:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-09 04:52:20]-------------------------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 5.246077660000000 5.246077660000000 b 5.246077660000000 0.000000000000000 5.246077660000000 c 5.246077660000000 5.246077660000000 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 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 4 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 5 Cl 0.26036316023582 0.73963683976418 0.73963683976418 35.453 6 Cl 0.26036316023582 0.26036316023582 0.73963683976418 35.453 7 Cl 0.73963683976418 0.73963683976418 0.26036316023582 35.453 8 Cl 0.26036316023582 0.73963683976418 0.26036316023582 35.453 9 Cl 0.73963683976418 0.26036316023582 0.73963683976418 35.453 10 Cl 0.73963683976418 0.26036316023582 0.26036316023582 35.453-------------------------------- supercell ---------------------------------Lattice vectors: a 10.492155320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.492155320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.492155320000000Atomic 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 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 9 10 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 9 11 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 9 12 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 9 13 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 > 13 14 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 > 13 15 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 13 16 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 > 13 17 Cl 0.73963683976418 0.00000000000000 0.00000000000000 35.453 > 17 18 Cl 0.50000000000000 0.00000000000000 0.76036316023582 35.453 > 18 19 Cl 0.00000000000000 0.00000000000000 0.73963683976418 35.453 > 19 20 Cl 0.50000000000000 0.76036316023582 0.00000000000000 35.453 > 20 21 Cl 0.50000000000000 0.23963683976418 0.00000000000000 35.453 > 21 22 Cl 0.26036316023582 0.00000000000000 0.00000000000000 35.453 > 22 23 Cl 0.73963683976418 0.50000000000000 0.50000000000000 35.453 > 17 24 Cl 0.50000000000000 0.50000000000000 0.26036316023582 35.453 > 18 25 Cl 0.00000000000000 0.50000000000000 0.23963683976418 35.453 > 19 26 Cl 0.50000000000000 0.26036316023582 0.50000000000000 35.453 > 20 27 Cl 0.50000000000000 0.73963683976418 0.50000000000000 35.453 > 21 28 Cl 0.26036316023582 0.50000000000000 0.50000000000000 35.453 > 22 29 Cl 0.23963683976418 0.00000000000000 0.50000000000000 35.453 > 17 30 Cl 0.00000000000000 0.00000000000000 0.26036316023582 35.453 > 18 31 Cl 0.50000000000000 0.00000000000000 0.23963683976418 35.453 > 19 32 Cl 0.00000000000000 0.76036316023582 0.50000000000000 35.453 > 20 33 Cl 0.00000000000000 0.23963683976418 0.50000000000000 35.453 > 21 34 Cl 0.76036316023582 0.00000000000000 0.50000000000000 35.453 > 22 35 Cl 0.23963683976418 0.50000000000000 0.00000000000000 35.453 > 17 36 Cl 0.00000000000000 0.50000000000000 0.76036316023582 35.453 > 18 37 Cl 0.50000000000000 0.50000000000000 0.73963683976418 35.453 > 19 38 Cl 0.00000000000000 0.26036316023582 0.00000000000000 35.453 > 20 39 Cl 0.00000000000000 0.73963683976418 0.00000000000000 35.453 > 21 40 Cl 0.76036316023582 0.50000000000000 0.00000000000000 35.453 > 22----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.9712817 0.0000000 0.0000000 0.0000000 2.9712817 0.0000000 0.0000000 0.0000000 2.9712817-------------------------- Born effective charges -------------------------- 1 Cs 1.3369782 0.0000000 0.0000000 0.0000000 1.3369782 0.0000000 0.0000000 0.0000000 1.3369782 2 Cs 1.3369782 0.0000000 0.0000000 0.0000000 1.3369782 0.0000000 0.0000000 0.0000000 1.3369782 3 Na 1.3132028 0.0000000 0.0000000 0.0000000 1.3132028 0.0000000 0.0000000 0.0000000 1.3132028 4 In 3.0169563 0.0000000 0.0000000 0.0000000 3.0169563 0.0000000 0.0000000 0.0000000 3.0169563 5 Cl -1.7433345 0.0000000 0.0000000 0.0000000 -0.8793616 0.0000000 0.0000000 0.0000000 -0.8793616 6 Cl -0.8793616 0.0000000 0.0000000 0.0000000 -0.8793616 0.0000000 0.0000000 0.0000000 -1.7433345 7 Cl -0.8793616 0.0000000 0.0000000 0.0000000 -0.8793616 0.0000000 0.0000000 0.0000000 -1.7433345 8 Cl -0.8793616 0.0000000 0.0000000 0.0000000 -1.7433345 0.0000000 0.0000000 0.0000000 -0.8793616 9 Cl -0.8793616 0.0000000 0.0000000 0.0000000 -1.7433345 0.0000000 0.0000000 0.0000000 -0.8793616 10 Cl -1.7433345 0.0000000 0.0000000 0.0000000 -0.8793616 0.0000000 0.0000000 0.0000000 -0.8793616----------------------------------------------------------------------------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]Computing fc3[ 17, 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]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000120 (xyz) -0.00000120 (xyz) -0.00000120 (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 2026-01-09 04:52:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-09 04:52:22]-------------------------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 5.246077660000000 5.246077660000000 b 5.246077660000000 0.000000000000000 5.246077660000000 c 5.246077660000000 5.246077660000000 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 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 4 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 5 Cl 0.26036316023582 0.73963683976418 0.73963683976418 35.453 6 Cl 0.26036316023582 0.26036316023582 0.73963683976418 35.453 7 Cl 0.73963683976418 0.73963683976418 0.26036316023582 35.453 8 Cl 0.26036316023582 0.73963683976418 0.26036316023582 35.453 9 Cl 0.73963683976418 0.26036316023582 0.73963683976418 35.453 10 Cl 0.73963683976418 0.26036316023582 0.26036316023582 35.453-------------------------------- supercell ---------------------------------Lattice vectors: a 10.492155320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.492155320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.492155320000000Atomic 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 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 9 10 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 9 11 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 9 12 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 9 13 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 > 13 14 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 > 13 15 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 13 16 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 > 13 17 Cl 0.73963683976418 0.00000000000000 0.00000000000000 35.453 > 17 18 Cl 0.50000000000000 0.00000000000000 0.76036316023582 35.453 > 18 19 Cl 0.00000000000000 0.00000000000000 0.73963683976418 35.453 > 19 20 Cl 0.50000000000000 0.76036316023582 0.00000000000000 35.453 > 20 21 Cl 0.50000000000000 0.23963683976418 0.00000000000000 35.453 > 21 22 Cl 0.26036316023582 0.00000000000000 0.00000000000000 35.453 > 22 23 Cl 0.73963683976418 0.50000000000000 0.50000000000000 35.453 > 17 24 Cl 0.50000000000000 0.50000000000000 0.26036316023582 35.453 > 18 25 Cl 0.00000000000000 0.50000000000000 0.23963683976418 35.453 > 19 26 Cl 0.50000000000000 0.26036316023582 0.50000000000000 35.453 > 20 27 Cl 0.50000000000000 0.73963683976418 0.50000000000000 35.453 > 21 28 Cl 0.26036316023582 0.50000000000000 0.50000000000000 35.453 > 22 29 Cl 0.23963683976418 0.00000000000000 0.50000000000000 35.453 > 17 30 Cl 0.00000000000000 0.00000000000000 0.26036316023582 35.453 > 18 31 Cl 0.50000000000000 0.00000000000000 0.23963683976418 35.453 > 19 32 Cl 0.00000000000000 0.76036316023582 0.50000000000000 35.453 > 20 33 Cl 0.00000000000000 0.23963683976418 0.50000000000000 35.453 > 21 34 Cl 0.76036316023582 0.00000000000000 0.50000000000000 35.453 > 22 35 Cl 0.23963683976418 0.50000000000000 0.00000000000000 35.453 > 17 36 Cl 0.00000000000000 0.50000000000000 0.76036316023582 35.453 > 18 37 Cl 0.50000000000000 0.50000000000000 0.73963683976418 35.453 > 19 38 Cl 0.00000000000000 0.26036316023582 0.00000000000000 35.453 > 20 39 Cl 0.00000000000000 0.73963683976418 0.00000000000000 35.453 > 21 40 Cl 0.76036316023582 0.50000000000000 0.00000000000000 35.453 > 22----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 2.9712817 0.0000000 0.0000000 0.0000000 2.9712817 0.0000000 0.0000000 0.0000000 2.9712817-------------------------- Born effective charges -------------------------- 1 Cs 1.3369782 0.0000000 0.0000000 0.0000000 1.3369782 0.0000000 0.0000000 0.0000000 1.3369782 2 Cs 1.3369782 0.0000000 0.0000000 0.0000000 1.3369782 0.0000000 0.0000000 0.0000000 1.3369782 3 Na 1.3132028 0.0000000 0.0000000 0.0000000 1.3132028 0.0000000 0.0000000 0.0000000 1.3132028 4 In 3.0169563 0.0000000 0.0000000 0.0000000 3.0169563 0.0000000 0.0000000 0.0000000 3.0169563 5 Cl -1.7433345 0.0000000 0.0000000 0.0000000 -0.8793616 0.0000000 0.0000000 0.0000000 -0.8793616 6 Cl -0.8793616 0.0000000 0.0000000 0.0000000 -0.8793616 0.0000000 0.0000000 0.0000000 -1.7433345 7 Cl -0.8793616 0.0000000 0.0000000 0.0000000 -0.8793616 0.0000000 0.0000000 0.0000000 -1.7433345 8 Cl -0.8793616 0.0000000 0.0000000 0.0000000 -1.7433345 0.0000000 0.0000000 0.0000000 -0.8793616 9 Cl -0.8793616 0.0000000 0.0000000 0.0000000 -1.7433345 0.0000000 0.0000000 0.0000000 -0.8793616 10 Cl -1.7433345 0.0000000 0.0000000 0.0000000 -0.8793616 0.0000000 0.0000000 0.0000000 -0.8793616----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000120 (xyz) -0.00000120 (xyz) -0.00000120 (xzy)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: 0.63, Number of G-points: 307, Lambda: 0.11Running 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 0.00e+00 1.25e-05 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 0.721 ( 0.000 0.000 0.000) 0.000 0.721 ( 0.000 0.000 0.000) 0.000 0.721 ( 0.000 0.000 0.000) 0.000 1.218 ( 0.000 0.000 0.000) 0.000 1.218 ( 0.000 0.000 0.000) 0.000 1.218 ( 0.000 0.000 0.000) 0.000 1.469 ( 0.000 0.000 0.000) 0.000 1.469 ( 0.000 0.000 0.000) 0.000 1.469 ( 0.000 0.000 0.000) 0.000 2.481 ( 0.000 0.000 0.000) 0.000 2.481 ( 0.000 0.000 0.000) 0.000 2.481 ( 0.000 0.000 0.000) 0.000 3.151 ( 0.000 0.000 0.000) 0.000 3.151 ( 0.000 0.000 0.000) 0.000 3.151 ( 0.000 0.000 0.000) 0.000 3.727 ( 0.000 0.000 0.000) 0.000 3.727 ( 0.000 0.000 0.000) 0.000 3.727 ( 0.000 0.000 0.000) 0.000 5.292 ( 0.000 0.000 0.000) 0.000 5.292 ( 0.000 0.000 0.000) 0.000 5.292 ( 0.000 0.000 0.000) 0.000 5.720 ( 0.000 0.000 0.000) 0.000 5.720 ( 0.000 0.000 0.000) 0.000 7.816 ( 0.000 0.000 0.000) 0.000 7.816 ( 0.000 0.000 0.000) 0.000 7.816 ( 0.000 0.000 0.000) 0.000 8.566 ( 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 0.00e+00 1.25e-05 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| 0.409 ( -10.548 10.548 10.548) 18.270 0.409 ( -10.548 10.548 10.548) 18.270 0.607 ( -15.378 15.378 15.378) 26.636 0.829 ( -5.417 5.417 5.417) 9.383 0.829 ( -5.417 5.417 5.417) 9.383 0.834 ( -5.677 5.677 5.677) 9.833 1.217 ( 0.046 -0.046 -0.046) 0.080 1.217 ( 0.046 -0.046 -0.046) 0.080 1.224 ( -0.311 0.311 0.311) 0.538 1.517 ( -2.570 2.570 2.570) 4.452 1.517 ( -2.570 2.570 2.570) 4.452 1.773 ( -2.655 2.655 2.655) 4.599 2.467 ( 0.788 -0.788 -0.788) 1.365 2.504 ( -1.205 1.205 1.205) 2.087 2.504 ( -1.205 1.205 1.205) 2.087 3.190 ( -2.259 2.259 2.259) 3.913 3.190 ( -2.259 2.259 2.259) 3.913 3.716 ( 0.638 -0.638 -0.638) 1.106 3.716 ( 0.638 -0.638 -0.638) 1.106 3.739 ( -0.679 0.679 0.679) 1.176 4.153 ( -0.701 0.701 0.701) 1.214 5.135 ( 7.083 -7.083 -7.083) 12.267 5.135 ( 7.083 -7.083 -7.083) 12.267 5.261 ( 3.273 -3.273 -3.273) 5.669 5.858 ( -6.037 6.037 6.037) 10.456 5.858 ( -6.037 6.037 6.037) 10.456 7.791 ( 1.394 -1.394 -1.394) 2.415 7.791 ( 1.394 -1.394 -1.394) 2.415 8.577 ( -0.581 0.581 0.581) 1.007 8.682 ( 0.130 -0.130 -0.130) 0.225======================= 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 0.00e+00 1.25e-05 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| 0.732 ( -7.429 7.429 7.429) 12.868 0.732 ( -7.429 7.429 7.429) 12.868 1.040 ( -8.188 8.188 8.188) 14.183 1.048 ( -5.779 5.779 5.779) 10.010 1.048 ( -5.779 5.779 5.779) 10.010 1.071 ( -6.838 6.838 6.838) 11.844 1.218 ( -0.393 0.393 0.393) 0.681 1.218 ( -0.393 0.393 0.393) 0.681 1.242 ( -0.856 0.856 0.856) 1.482 1.634 ( -3.618 3.618 3.618) 6.266 1.634 ( -3.618 3.618 3.618) 6.266 1.931 ( -6.139 6.139 6.139) 10.634 2.427 ( 1.389 -1.389 -1.389) 2.406 2.558 ( -1.646 1.646 1.646) 2.850 2.558 ( -1.646 1.646 1.646) 2.850 3.317 ( -4.840 4.840 4.840) 8.383 3.317 ( -4.840 4.840 4.840) 8.383 3.683 ( 1.166 -1.166 -1.166) 2.019 3.683 ( 1.166 -1.166 -1.166) 2.019 3.777 ( -1.446 1.446 1.446) 2.505 4.185 ( -1.029 1.029 1.029) 1.783 4.851 ( 8.493 -8.493 -8.493) 14.711 4.851 ( 8.493 -8.493 -8.493) 14.711 5.101 ( 5.348 -5.348 -5.348) 9.263 6.084 ( -6.136 6.136 6.136) 10.628 6.084 ( -6.136 6.136 6.136) 10.628 7.722 ( 2.302 -2.302 -2.302) 3.988 7.722 ( 2.302 -2.302 -2.302) 3.988 8.602 ( -0.744 0.744 0.744) 1.289 8.677 ( 0.132 -0.132 -0.132) 0.228======================= 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 0.00e+00 1.25e-05 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| 0.945 ( -4.629 4.629 4.629) 8.017 0.945 ( -4.629 4.629 4.629) 8.017 1.136 ( 0.639 -0.639 -0.639) 1.107 1.136 ( 0.639 -0.639 -0.639) 1.107 1.191 ( -1.317 1.317 1.317) 2.281 1.283 ( -4.570 4.570 4.570) 7.916 1.296 ( -1.732 1.732 1.732) 3.000 1.305 ( -3.645 3.645 3.645) 6.313 1.305 ( -3.645 3.645 3.645) 6.313 1.745 ( -2.266 2.266 2.266) 3.926 1.745 ( -2.266 2.266 2.266) 3.926 2.162 ( -5.654 5.654 5.654) 9.793 2.376 ( 1.292 -1.292 -1.292) 2.239 2.613 ( -1.333 1.333 1.333) 2.308 2.613 ( -1.333 1.333 1.333) 2.308 3.518 ( -5.760 5.760 5.760) 9.977 3.518 ( -5.760 5.760 5.760) 9.977 3.641 ( 0.981 -0.981 -0.981) 1.698 3.641 ( 0.981 -0.981 -0.981) 1.698 3.837 ( -1.717 1.717 1.717) 2.974 4.220 ( -0.839 0.839 0.839) 1.453 4.554 ( 7.524 -7.524 -7.524) 13.032 4.554 ( 7.524 -7.524 -7.524) 13.032 4.910 ( 4.744 -4.744 -4.744) 8.216 6.272 ( -4.068 4.068 4.068) 7.046 6.272 ( -4.068 4.068 4.068) 7.046 7.641 ( 1.982 -1.982 -1.982) 3.433 7.641 ( 1.982 -1.982 -1.982) 3.433 8.625 ( -0.466 0.466 0.466) 0.808 8.674 ( 0.048 -0.048 -0.048) 0.083======================= 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 0.00e+00 1.25e-05 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| 1.067 ( 0.000 -0.000 -0.000) 0.000 1.067 ( 0.000 -0.000 -0.000) 0.000 1.079 ( -0.000 0.000 0.000) 0.000 1.079 ( -0.000 0.000 0.000) 0.000 1.209 ( -0.000 0.000 0.000) 0.000 1.328 ( -0.000 0.000 0.000) 0.000 1.369 ( -0.000 0.000 0.000) 0.000 1.378 ( -0.000 0.000 0.000) 0.000 1.378 ( -0.000 0.000 0.000) 0.000 1.786 ( -0.000 0.000 0.000) 0.000 1.786 ( -0.000 0.000 0.000) 0.000 2.271 ( -0.000 0.000 0.000) 0.000 2.350 ( -0.000 0.000 0.000) 0.000 2.640 ( -0.000 0.000 0.000) 0.000 2.640 ( -0.000 0.000 0.000) 0.000 3.612 ( -0.000 0.000 0.000) 0.000 3.612 ( -0.000 0.000 0.000) 0.000 3.658 ( 0.000 -0.000 -0.000) 0.000 3.658 ( 0.000 -0.000 -0.000) 0.000 3.874 ( -0.000 0.000 0.000) 0.000 4.237 ( -0.000 0.000 0.000) 0.000 4.393 ( -0.000 0.000 0.000) 0.000 4.393 ( -0.000 0.000 0.000) 0.000 4.814 ( -0.000 0.000 0.000) 0.000 6.349 ( -0.000 0.000 0.000) 0.000 6.349 ( -0.000 0.000 0.000) 0.000 7.601 ( -0.000 0.000 0.000) 0.000 7.601 ( -0.000 0.000 0.000) 0.000 8.634 ( -0.000 0.000 0.000) 0.000 8.673 ( -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 0.00e+00 1.25e-05 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| 0.372 ( -0.000 0.000 14.929) 14.929 0.372 ( -0.000 0.000 14.929) 14.929 0.742 ( -0.000 0.000 1.630) 1.630 0.765 ( -0.000 0.000 25.599) 25.599 0.918 ( -0.000 0.000 14.010) 14.010 0.918 ( -0.000 0.000 14.010) 14.010 1.200 ( 0.000 -0.000 -1.450) 1.450 1.229 ( -0.000 0.000 0.846) 0.846 1.229 ( -0.000 0.000 0.846) 0.846 1.470 ( -0.000 0.000 0.140) 0.140 1.470 ( -0.000 0.000 0.140) 0.140 1.948 ( -0.000 0.000 16.356) 16.356 2.493 ( -0.000 0.000 0.986) 0.986 2.493 ( -0.000 0.000 0.986) 0.986 2.502 ( -0.000 0.000 1.670) 1.670 3.166 ( -0.000 0.000 1.235) 1.235 3.166 ( -0.000 0.000 1.235) 1.235 3.705 ( 0.000 -0.000 -1.890) 1.890 3.705 ( 0.000 -0.000 -1.890) 1.890 3.758 ( -0.000 0.000 2.463) 2.463 4.175 ( -0.000 0.000 3.314) 3.314 4.929 ( 0.000 -0.000 -22.817) 22.817 5.282 ( 0.000 -0.000 -0.791) 0.791 5.282 ( 0.000 -0.000 -0.791) 0.791 5.721 ( -0.000 0.000 0.085) 0.085 6.048 ( -0.000 0.000 18.675) 18.675 7.816 ( 0.000 -0.000 -0.011) 0.011 7.816 ( 0.000 -0.000 -0.011) 0.011 8.577 ( -0.000 0.000 0.416) 0.416 8.601 ( 0.000 -0.000 -6.874) 6.874======================= 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 0.00e+00 1.25e-05 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| 0.630 ( -6.329 6.329 10.309) 13.652 0.667 ( -8.026 8.026 9.918) 15.073 0.864 ( -7.506 7.506 1.901) 10.784 1.059 ( -2.691 2.691 15.970) 16.417 1.112 ( -1.128 1.128 12.612) 12.712 1.124 ( -2.240 2.240 14.306) 14.653 1.189 ( -0.908 0.908 -0.487) 1.373 1.236 ( 0.362 -0.362 0.935) 1.066 1.245 ( -0.412 0.412 1.359) 1.479 1.518 ( -3.667 3.667 0.250) 5.192 1.541 ( -5.347 5.347 -0.139) 7.563 2.086 ( 3.518 -3.518 15.276) 16.065 2.465 ( 2.125 -2.125 0.671) 3.079 2.525 ( -1.365 1.365 1.298) 2.326 2.560 ( -1.498 1.498 2.435) 3.227 3.222 ( -3.206 3.206 1.876) 4.907 3.264 ( -5.650 5.650 2.448) 8.357 3.672 ( 0.404 -0.404 -2.719) 2.779 3.680 ( -0.131 0.131 -2.413) 2.420 3.790 ( 0.107 -0.107 3.033) 3.036 4.210 ( 0.486 -0.486 2.228) 2.332 4.664 ( 0.812 -0.812 -17.519) 17.557 5.123 ( 10.220 -10.220 -0.670) 14.468 5.215 ( 4.657 -4.657 -1.196) 6.694 5.855 ( -8.885 8.885 -0.187) 12.567 6.255 ( 1.192 -1.192 18.430) 18.507 7.754 ( 3.768 -3.768 -0.680) 5.372 7.790 ( 2.089 -2.089 -0.014) 2.955 8.569 ( -4.168 4.168 -8.313) 10.190 8.587 ( -0.815 0.815 -0.627) 1.311======================= 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 0.00e+00 1.25e-05 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| 0.865 ( -5.142 5.142 5.853) 9.335 0.917 ( -4.964 4.964 6.050) 9.268 1.077 ( -7.044 7.044 1.024) 10.014 1.133 ( 0.826 -0.826 -1.671) 2.039 1.225 ( 0.282 -0.282 5.463) 5.477 1.236 ( -0.187 0.187 1.048) 1.081 1.276 ( -1.489 1.489 3.369) 3.973 1.331 ( -1.636 1.636 10.736) 10.982 1.342 ( -1.329 1.329 9.711) 9.891 1.632 ( -5.210 5.210 -0.011) 7.367 1.706 ( -6.668 6.668 2.038) 9.647 2.148 ( 0.838 -0.838 3.954) 4.128 2.418 ( 2.366 -2.366 0.814) 3.444 2.581 ( -1.793 1.793 1.342) 2.869 2.616 ( -0.921 0.921 1.792) 2.216 3.362 ( -6.391 6.391 2.127) 9.285 3.454 ( -7.085 7.085 1.934) 10.204 3.628 ( 0.312 -0.312 -2.751) 2.786 3.654 ( 0.170 -0.170 -2.009) 2.023 3.827 ( -0.575 0.575 2.406) 2.540 4.145 ( -0.036 0.036 -12.412) 12.413 4.557 ( 2.120 -2.120 6.869) 7.495 4.839 ( 12.517 -12.517 -0.544) 17.711 5.051 ( 7.497 -7.497 -0.671) 10.623 6.076 ( -9.344 9.344 -0.311) 13.218 6.409 ( 2.489 -2.489 13.324) 13.781 7.662 ( 2.806 -2.806 -0.270) 3.977 7.722 ( 3.446 -3.446 -0.014) 4.874 8.577 ( -4.226 4.226 -7.432) 9.537 8.598 ( -1.228 1.228 -1.804) 2.504======================= 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 0.00e+00 1.25e-05 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| 1.017 ( -3.311 3.311 3.089) 5.609 1.058 ( -2.219 2.219 1.373) 3.426 1.077 ( 1.223 -1.223 -1.252) 2.135 1.133 ( 1.798 -1.798 -0.133) 2.546 1.250 ( 1.207 -1.207 3.098) 3.537 1.315 ( -4.353 4.353 -0.064) 6.156 1.325 ( -0.189 0.189 1.134) 1.165 1.426 ( 1.856 -1.856 4.774) 5.448 1.428 ( 1.701 -1.701 4.774) 5.346 1.743 ( -3.636 3.636 0.235) 5.148 1.818 ( 0.790 -0.790 1.474) 1.849 2.167 ( -4.418 4.418 -6.538) 9.043 2.384 ( 1.695 -1.695 2.064) 3.163 2.630 ( -1.046 1.046 0.862) 1.712 2.638 ( -0.008 0.008 -0.305) 0.305 3.552 ( -6.642 6.642 1.201) 9.470 3.566 ( -2.330 2.330 -7.891) 8.551 3.606 ( -0.979 0.979 -1.232) 1.854 3.629 ( 0.077 -0.077 0.688) 0.697 3.870 ( -0.633 0.633 0.588) 1.071 4.036 ( -4.854 4.854 -9.083) 11.386 4.542 ( 10.933 -10.933 -0.511) 15.470 4.643 ( 5.271 -5.271 16.399) 18.014 4.900 ( 4.371 -4.371 3.869) 7.292 6.268 ( -6.375 6.375 -0.168) 9.017 6.428 ( 4.636 -4.636 3.749) 7.553 7.638 ( 0.900 -0.900 3.978) 4.176 7.640 ( 2.960 -2.960 -0.008) 4.187 8.589 ( -3.652 3.652 -6.469) 8.278 8.602 ( -1.319 1.319 -2.458) 3.086======================= 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 0.00e+00 1.25e-05 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| 0.964 ( 3.704 -3.704 -4.614) 6.981 1.048 ( 4.539 -4.539 -0.770) 6.466 1.104 ( -1.778 1.778 1.180) 2.777 1.139 ( -1.307 1.307 1.635) 2.467 1.246 ( 2.059 -2.059 2.384) 3.763 1.313 ( 1.651 -1.651 -0.676) 2.430 1.355 ( 2.945 -2.945 -0.939) 4.269 1.362 ( 2.961 -2.961 -1.047) 4.317 1.374 ( 4.675 -4.675 -0.427) 6.626 1.710 ( 3.198 -3.198 -8.533) 9.657 1.795 ( -0.051 0.051 0.562) 0.566 2.183 ( -0.619 0.619 -3.038) 3.162 2.391 ( 0.382 -0.382 3.082) 3.129 2.608 ( 0.965 -0.965 -2.484) 2.834 2.646 ( 0.651 -0.651 0.805) 1.223 3.428 ( 1.445 -1.445 -12.146) 12.316 3.619 ( -0.995 0.995 0.529) 1.504 3.641 ( 0.380 -0.380 1.600) 1.688 3.651 ( 1.312 -1.312 -0.470) 1.913 3.847 ( 0.875 -0.875 -2.110) 2.447 4.154 ( -6.299 6.299 -0.619) 8.929 4.393 ( -0.813 0.813 0.035) 1.151 4.639 ( 2.621 -2.621 5.580) 6.699 4.998 ( -0.064 0.064 15.727) 15.727 6.292 ( 5.831 -5.831 -4.264) 9.283 6.350 ( -0.195 0.195 0.026) 0.277 7.601 ( -0.009 0.009 0.001) 0.013 7.700 ( 0.037 -0.037 7.224) 7.224 8.595 ( -3.046 3.046 -5.750) 7.185 8.604 ( -1.063 1.063 -2.023) 2.520======================= 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 0.00e+00 1.25e-05 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| 0.774 ( 6.822 -6.822 -6.377) 11.565 0.895 ( 7.306 -7.306 -1.136) 10.394 1.109 ( 3.360 -3.360 -1.756) 5.066 1.131 ( 5.639 -5.639 -0.963) 8.032 1.172 ( 5.866 -5.866 -0.556) 8.315 1.212 ( 3.702 -3.702 -0.334) 5.246 1.220 ( 1.390 -1.390 -1.916) 2.745 1.258 ( 5.819 -5.819 -1.608) 8.384 1.278 ( 2.109 -2.109 -0.067) 2.983 1.542 ( 1.226 -1.226 -8.338) 8.516 1.754 ( 3.803 -3.803 0.266) 5.385 2.100 ( 6.361 -6.361 0.872) 9.039 2.429 ( -0.521 0.521 2.500) 2.606 2.548 ( 1.109 -1.109 -2.694) 3.118 2.617 ( 2.380 -2.380 0.603) 3.420 3.264 ( 1.766 -1.766 -7.715) 8.110 3.489 ( 8.509 -8.509 -0.709) 12.054 3.657 ( -0.710 0.710 0.510) 1.126 3.669 ( -1.482 1.482 0.683) 2.205 3.800 ( 1.310 -1.310 -0.979) 2.095 4.217 ( 0.720 -0.720 0.521) 1.144 4.563 ( -11.099 11.099 0.192) 15.698 4.757 ( -8.026 8.026 2.089) 11.541 5.181 ( -0.578 0.578 11.881) 11.909 6.083 ( 5.879 -5.879 -6.023) 10.267 6.276 ( 6.084 -6.084 0.097) 8.605 7.641 ( -2.974 2.974 0.005) 4.206 7.782 ( 0.073 -0.073 5.733) 5.734 8.599 ( -0.514 0.514 -1.419) 1.594 8.606 ( -2.369 2.369 -3.569) 4.895======================= 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 0.00e+00 1.25e-05 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| 0.516 ( 9.892 -9.892 -0.000) 13.990 0.671 ( 10.896 -10.896 -0.000) 15.409 0.930 ( 13.609 -13.609 -0.000) 19.246 0.932 ( 7.623 -7.623 -0.000) 10.780 0.935 ( 7.300 -7.300 -0.000) 10.324 1.047 ( 9.606 -9.606 -0.000) 13.585 1.205 ( -0.423 0.423 0.000) 0.598 1.215 ( -0.290 0.290 0.000) 0.410 1.243 ( 1.099 -1.099 -0.000) 1.554 1.473 ( 0.329 -0.329 -0.000) 0.465 1.636 ( 5.633 -5.633 -0.000) 7.967 1.928 ( 7.785 -7.785 -0.000) 11.010 2.463 ( -0.729 0.729 0.000) 1.031 2.504 ( 0.901 -0.901 -0.000) 1.274 2.557 ( 2.705 -2.705 -0.000) 3.825 3.180 ( 1.207 -1.207 -0.000) 1.706 3.298 ( 6.483 -6.483 -0.000) 9.168 3.686 ( -1.393 1.393 0.000) 1.970 3.704 ( -1.014 1.014 0.000) 1.435 3.764 ( 1.295 -1.295 -0.000) 1.831 4.182 ( 1.760 -1.760 -0.000) 2.489 4.855 ( -12.578 12.578 0.000) 17.788 5.000 ( -10.165 10.165 0.000) 14.375 5.274 ( -0.657 0.657 0.000) 0.929 5.903 ( 5.443 -5.443 -0.000) 7.697 6.087 ( 9.321 -9.321 -0.000) 13.182 7.722 ( -3.448 3.448 0.000) 4.877 7.817 ( 0.067 -0.067 -0.000) 0.095 8.588 ( 0.564 -0.564 -0.000) 0.798 8.637 ( -1.983 1.983 0.000) 2.805======================= 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 0.00e+00 1.25e-05 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| 0.695 ( -0.000 0.000 11.833) 11.833 0.695 ( -0.000 0.000 11.833) 11.833 0.790 ( -0.000 0.000 2.165) 2.165 1.153 ( 0.000 -0.000 -2.365) 2.365 1.221 ( -0.000 0.000 14.184) 14.184 1.251 ( -0.000 0.000 1.770) 1.770 1.251 ( -0.000 0.000 1.770) 1.770 1.267 ( -0.000 0.000 11.680) 11.680 1.267 ( -0.000 0.000 11.680) 11.680 1.488 ( -0.000 0.000 2.406) 2.406 1.488 ( -0.000 0.000 2.406) 2.406 2.272 ( -0.000 0.000 5.174) 5.174 2.525 ( -0.000 0.000 1.601) 1.601 2.525 ( -0.000 0.000 1.601) 1.601 2.552 ( -0.000 0.000 2.309) 2.309 3.208 ( -0.000 0.000 2.270) 2.270 3.208 ( -0.000 0.000 2.270) 2.270 3.638 ( 0.000 -0.000 -3.646) 3.646 3.638 ( 0.000 -0.000 -3.646) 3.646 3.833 ( -0.000 0.000 3.509) 3.509 4.158 ( 0.000 -0.000 -13.467) 13.467 4.604 ( -0.000 0.000 7.670) 7.670 5.259 ( 0.000 -0.000 -1.041) 1.041 5.259 ( 0.000 -0.000 -1.041) 1.041 5.724 ( -0.000 0.000 0.120) 0.120 6.510 ( -0.000 0.000 19.525) 19.525 7.816 ( 0.000 -0.000 -0.010) 0.010 7.816 ( 0.000 -0.000 -0.010) 0.010 8.363 ( 0.000 -0.000 -12.536) 12.536 8.564 ( 0.000 -0.000 -2.009) 2.009======================= 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 0.00e+00 1.25e-05 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| 0.847 ( -3.005 3.005 6.949) 8.145 0.881 ( -4.057 4.057 7.531) 9.468 0.917 ( -6.544 6.544 2.770) 9.660 1.121 ( 0.298 -0.298 -2.339) 2.377 1.255 ( 0.520 -0.520 0.551) 0.918 1.267 ( -0.337 0.337 1.130) 1.226 1.341 ( 0.885 -0.885 7.526) 7.629 1.412 ( -2.824 2.824 7.005) 8.064 1.443 ( -2.982 2.982 10.512) 11.327 1.557 ( -1.183 1.183 4.773) 5.057 1.573 ( -3.509 3.509 3.712) 6.198 2.211 ( 3.434 -3.434 -6.530) 8.138 2.498 ( 2.621 -2.621 2.066) 4.243 2.562 ( -1.289 1.289 1.682) 2.480 2.609 ( -1.310 1.310 1.432) 2.342 3.275 ( -3.168 3.168 2.558) 5.159 3.306 ( -5.279 5.279 1.390) 7.594 3.591 ( -0.038 0.038 -3.891) 3.891 3.600 ( -0.738 0.738 -4.407) 4.529 3.866 ( 0.574 -0.574 3.062) 3.168 3.971 ( -0.027 0.027 -14.672) 14.673 4.773 ( 1.100 -1.100 19.824) 19.885 5.107 ( 9.892 -9.892 -0.644) 14.004 5.192 ( 4.500 -4.500 -0.751) 6.409 5.851 ( -8.598 8.598 -0.154) 12.161 6.679 ( 4.451 -4.451 15.939) 17.136 7.750 ( 3.853 -3.853 0.576) 5.480 7.790 ( 2.092 -2.092 -0.009) 2.959 8.311 ( -6.975 6.975 -12.260) 15.736 8.541 ( -0.866 0.866 -3.493) 3.702======================= 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 0.00e+00 1.25e-05 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| 0.990 ( -2.810 2.810 4.297) 5.853 1.021 ( -2.419 2.419 2.239) 4.089 1.085 ( 0.627 -0.627 -1.346) 1.612 1.095 ( -5.823 5.823 0.369) 8.243 1.245 ( -0.011 0.011 -0.140) 0.141 1.291 ( -0.216 0.216 1.410) 1.442 1.380 ( 1.615 -1.615 4.462) 5.012 1.546 ( 0.649 -0.649 6.456) 6.521 1.557 ( 2.684 -2.684 6.867) 7.846 1.634 ( -4.035 4.035 0.221) 5.710 1.768 ( -8.155 8.155 2.535) 11.808 2.001 ( 2.410 -2.410 -13.846) 14.259 2.468 ( 2.400 -2.400 3.185) 4.655 2.617 ( -1.425 1.425 1.705) 2.640 2.631 ( -0.092 0.092 -0.665) 0.677 3.411 ( -5.774 5.774 1.882) 8.380 3.427 ( -2.892 2.892 -3.084) 5.123 3.562 ( -1.004 1.004 -2.563) 2.930 3.579 ( -3.147 3.147 -3.030) 5.384 3.854 ( -1.104 1.104 -6.792) 6.969 3.884 ( -0.224 0.224 1.424) 1.459 4.827 ( 12.515 -12.515 -0.398) 17.704 4.957 ( 4.882 -4.882 14.402) 15.971 5.067 ( 4.260 -4.260 5.524) 8.173 6.070 ( -9.361 9.361 -0.193) 13.240 6.649 ( 8.733 -8.733 5.709) 13.605 7.721 ( 3.446 -3.446 -0.008) 4.874 7.724 ( 1.155 -1.155 5.704) 5.933 8.353 ( -7.283 7.283 -10.371) 14.617 8.527 ( -1.700 1.700 -3.632) 4.356======================= 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 0.00e+00 1.25e-05 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| 1.004 ( 2.521 -2.521 -1.817) 4.002 1.078 ( -1.805 1.805 1.619) 3.023 1.114 ( -1.859 1.859 0.896) 2.778 1.131 ( 2.373 -2.373 -0.044) 3.356 1.302 ( -3.970 3.970 -0.663) 5.654 1.303 ( 0.676 -0.676 1.229) 1.557 1.375 ( 2.354 -2.354 2.808) 4.355 1.500 ( 5.758 -5.758 1.466) 8.274 1.509 ( 5.382 -5.382 1.739) 7.808 1.696 ( 5.133 -5.133 -9.888) 12.267 1.752 ( -3.964 3.964 0.307) 5.614 2.050 ( -8.340 8.340 -0.507) 11.806 2.460 ( 1.773 -1.773 3.422) 4.242 2.600 ( 0.893 -0.893 -2.358) 2.674 2.661 ( -0.565 0.565 1.385) 1.599 3.351 ( 1.846 -1.846 -6.101) 6.636 3.572 ( -4.509 4.509 0.563) 6.402 3.585 ( -3.596 3.596 -0.557) 5.116 3.665 ( -1.561 1.561 1.619) 2.737 3.825 ( -0.500 0.500 -2.635) 2.728 3.966 ( -6.751 6.751 0.159) 9.548 4.532 ( 10.822 -10.822 -0.216) 15.306 4.820 ( 8.217 -8.217 1.243) 11.687 5.183 ( 0.661 -0.661 11.806) 11.843 6.265 ( -6.494 6.494 -0.059) 9.185 6.443 ( 9.513 -9.513 -1.249) 13.511 7.640 ( 2.955 -2.955 -0.003) 4.179 7.793 ( 0.375 -0.375 6.634) 6.656 8.406 ( -6.023 6.023 -6.801) 10.899 8.540 ( -2.143 2.143 -1.915) 3.585======================= 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 0.00e+00 1.25e-05 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| 0.894 ( 5.506 -5.506 -0.000) 7.787 1.038 ( 5.075 -5.075 -0.000) 7.177 1.121 ( -0.983 0.983 0.000) 1.390 1.160 ( -1.414 1.414 0.000) 1.999 1.275 ( 2.551 -2.551 -0.000) 3.608 1.334 ( 2.679 -2.679 -0.000) 3.789 1.340 ( 0.960 -0.960 -0.000) 1.358 1.347 ( 7.092 -7.092 -0.000) 10.030 1.348 ( 8.105 -8.105 -0.000) 11.462 1.532 ( 2.710 -2.710 -0.000) 3.832 1.803 ( -0.029 0.029 0.000) 0.041 2.172 ( -1.264 1.264 0.000) 1.788 2.451 ( 0.828 -0.828 -0.000) 1.171 2.556 ( 1.146 -1.146 -0.000) 1.621 2.666 ( 1.042 -1.042 -0.000) 1.473 3.260 ( 2.076 -2.076 -0.000) 2.936 3.630 ( -2.056 2.056 0.000) 2.908 3.642 ( 2.527 -2.527 -0.000) 3.574 3.668 ( 1.039 -1.039 -0.000) 1.469 3.813 ( 0.327 -0.327 -0.000) 0.462 4.155 ( -6.800 6.800 0.000) 9.616 4.394 ( -1.140 1.140 0.000) 1.613 4.686 ( 2.267 -2.267 -0.000) 3.206 5.251 ( -0.043 0.043 0.000) 0.061 6.216 ( 8.120 -8.120 -0.000) 11.483 6.350 ( -0.276 0.276 0.000) 0.391 7.601 ( -0.013 0.013 0.000) 0.018 7.827 ( 0.393 -0.393 -0.000) 0.556 8.489 ( -4.414 4.414 0.000) 6.242 8.575 ( -1.458 1.458 0.000) 2.062======================= 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 0.00e+00 1.25e-05 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| 0.835 ( -0.000 0.000 1.448) 1.448 0.923 ( -0.000 0.000 7.027) 7.027 0.923 ( -0.000 0.000 7.027) 7.027 1.099 ( 0.000 -0.000 -1.916) 1.916 1.266 ( -0.000 0.000 0.211) 0.211 1.266 ( -0.000 0.000 0.211) 0.211 1.397 ( -0.000 0.000 0.714) 0.714 1.397 ( -0.000 0.000 0.714) 0.714 1.485 ( -0.000 0.000 8.354) 8.354 1.649 ( -0.000 0.000 8.159) 8.159 1.649 ( -0.000 0.000 8.159) 8.159 2.119 ( 0.000 -0.000 -14.522) 14.522 2.563 ( -0.000 0.000 1.392) 1.392 2.563 ( -0.000 0.000 1.392) 1.392 2.601 ( -0.000 0.000 1.597) 1.597 3.272 ( -0.000 0.000 2.974) 2.974 3.272 ( -0.000 0.000 2.974) 2.974 3.539 ( 0.000 -0.000 -4.375) 4.375 3.539 ( 0.000 -0.000 -4.375) 4.375 3.820 ( 0.000 -0.000 -9.858) 9.858 3.909 ( -0.000 0.000 2.497) 2.497 5.032 ( -0.000 0.000 19.941) 19.941 5.237 ( 0.000 -0.000 -0.685) 0.685 5.237 ( 0.000 -0.000 -0.685) 0.685 5.726 ( -0.000 0.000 0.085) 0.085 6.936 ( -0.000 0.000 14.862) 14.862 7.815 ( 0.000 -0.000 -0.003) 0.003 7.815 ( 0.000 -0.000 -0.003) 0.003 8.045 ( 0.000 -0.000 -12.695) 12.695 8.482 ( 0.000 -0.000 -4.302) 4.302======================= 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 0.00e+00 1.25e-05 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| 0.926 ( -5.813 5.813 1.005) 8.281 1.005 ( -1.406 1.406 2.807) 3.439 1.006 ( -1.261 1.261 2.621) 3.170 1.079 ( 0.141 -0.141 -0.915) 0.936 1.260 ( 0.631 -0.631 -0.027) 0.893 1.285 ( -1.043 1.043 0.362) 1.518 1.444 ( -1.785 1.785 2.033) 3.241 1.466 ( -5.213 5.213 0.305) 7.379 1.598 ( -4.177 4.177 3.735) 6.989 1.699 ( 2.211 -2.211 3.922) 5.016 1.700 ( 2.188 -2.188 4.050) 5.097 1.916 ( 2.677 -2.677 -11.963) 12.548 2.553 ( 1.649 -1.649 2.052) 3.107 2.597 ( -1.510 1.510 0.973) 2.346 2.620 ( -0.119 0.119 -0.372) 0.409 3.336 ( -2.588 2.588 2.141) 4.241 3.357 ( -3.674 3.674 3.054) 6.027 3.478 ( 0.372 -0.372 -5.065) 5.092 3.502 ( -0.967 0.967 -2.886) 3.193 3.755 ( -1.491 1.491 -3.826) 4.368 3.921 ( 0.868 -0.868 1.274) 1.769 5.096 ( 9.691 -9.691 -0.261) 13.708 5.172 ( 4.565 -4.565 1.188) 6.565 5.225 ( 0.720 -0.720 11.016) 11.063 5.848 ( -8.407 8.407 -0.055) 11.889 6.947 ( 9.584 -9.584 5.513) 14.633 7.790 ( 2.096 -2.096 -0.002) 2.963 7.811 ( 0.291 -0.291 5.009) 5.026 8.033 ( -8.060 8.060 -10.073) 15.211 8.450 ( -1.184 1.184 -2.946) 3.389======================= 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 0.00e+00 1.25e-05 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| 1.030 ( 0.401 -0.401 -0.000) 0.566 1.051 ( -1.462 1.462 0.000) 2.068 1.082 ( -1.001 1.001 0.000) 1.416 1.094 ( -6.188 6.188 0.000) 8.751 1.240 ( 0.455 -0.455 -0.000) 0.644 1.310 ( -0.629 0.629 0.000) 0.890 1.457 ( 2.083 -2.083 -0.000) 2.945 1.621 ( -6.685 6.685 0.000) 9.454 1.638 ( 4.267 -4.267 -0.000) 6.034 1.640 ( 4.619 -4.619 -0.000) 6.532 1.749 ( 4.773 -4.773 -0.000) 6.750 1.809 ( -10.674 10.674 0.000) 15.095 2.530 ( 1.872 -1.872 -0.000) 2.648 2.603 ( 0.738 -0.738 -0.000) 1.044 2.644 ( -1.593 1.593 0.000) 2.252 3.375 ( 2.691 -2.691 -0.000) 3.806 3.440 ( -5.114 5.114 0.000) 7.233 3.524 ( -2.066 2.066 0.000) 2.921 3.547 ( -7.608 7.608 0.000) 10.759 3.777 ( -1.694 1.694 0.000) 2.395 3.907 ( 0.359 -0.359 -0.000) 0.508 4.822 ( 12.523 -12.523 -0.000) 17.710 5.024 ( 7.775 -7.775 -0.000) 10.995 5.277 ( 0.970 -0.970 -0.000) 1.372 6.068 ( -9.368 9.368 0.000) 13.249 6.699 ( 11.855 -11.855 -0.000) 16.765 7.721 ( 3.447 -3.447 -0.000) 4.874 7.851 ( 0.531 -0.531 -0.000) 0.750 8.176 ( -8.929 8.929 0.000) 12.628 8.473 ( -2.170 2.170 0.000) 3.069======================= 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 0.00e+00 1.25e-05 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| 0.853 ( -0.000 0.000 0.000) 0.000 1.011 ( -0.000 0.000 0.000) 0.000 1.011 ( -0.000 0.000 0.000) 0.000 1.074 ( -0.000 0.000 0.000) 0.000 1.266 ( -0.000 0.000 0.000) 0.000 1.266 ( -0.000 0.000 0.000) 0.000 1.400 ( -0.000 0.000 0.000) 0.000 1.400 ( -0.000 0.000 0.000) 0.000 1.609 ( -0.000 0.000 0.000) 0.000 1.755 ( -0.000 0.000 0.000) 0.000 1.755 ( -0.000 0.000 0.000) 0.000 1.865 ( -0.000 0.000 0.000) 0.000 2.582 ( -0.000 0.000 0.000) 0.000 2.582 ( -0.000 0.000 0.000) 0.000 2.621 ( -0.000 0.000 0.000) 0.000 3.324 ( -0.000 0.000 0.000) 0.000 3.324 ( -0.000 0.000 0.000) 0.000 3.468 ( -0.000 0.000 0.000) 0.000 3.468 ( -0.000 0.000 0.000) 0.000 3.708 ( -0.000 0.000 0.000) 0.000 3.940 ( -0.000 0.000 0.000) 0.000 5.229 ( -0.000 0.000 0.000) 0.000 5.229 ( -0.000 0.000 0.000) 0.000 5.308 ( -0.000 0.000 0.000) 0.000 5.727 ( -0.000 0.000 0.000) 0.000 7.134 ( -0.000 0.000 0.000) 0.000 7.815 ( -0.000 0.000 0.000) 0.000 7.815 ( -0.000 0.000 0.000) 0.000 7.866 ( -0.000 0.000 0.000) 0.000 8.415 ( -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 0.00e+00 1.25e-05 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| 0.758 ( -0.000 5.102 9.360) 10.660 0.865 ( -0.000 9.272 6.856) 11.532 0.972 ( -0.000 12.587 1.745) 12.708 1.148 ( 0.000 -0.221 -1.838) 1.851 1.230 ( 0.000 -1.541 0.893) 1.781 1.231 ( -0.000 1.126 9.617) 9.683 1.275 ( -0.000 1.915 2.357) 3.036 1.297 ( -0.000 2.226 12.709) 12.903 1.313 ( -0.000 1.739 11.058) 11.194 1.494 ( -0.000 0.659 2.076) 2.178 1.658 ( -0.000 11.831 -0.165) 11.833 2.189 ( -0.000 -3.748 4.999) 6.248 2.469 ( 0.000 -2.120 1.321) 2.498 2.534 ( -0.000 0.688 1.485) 1.637 2.616 ( -0.000 2.943 2.016) 3.568 3.222 ( -0.000 1.125 2.226) 2.494 3.403 ( -0.000 13.179 2.025) 13.334 3.642 ( 0.000 0.521 -2.479) 2.533 3.645 ( 0.000 0.301 -3.627) 3.640 3.822 ( -0.000 -0.778 3.017) 3.116 4.152 ( 0.000 0.000 -12.877) 12.877 4.577 ( -0.000 -2.905 7.146) 7.714 4.934 ( 0.000 -20.164 -0.722) 20.177 5.255 ( 0.000 -0.253 -0.783) 0.823 5.932 ( -0.000 12.527 -0.110) 12.528 6.442 ( -0.000 -4.688 16.245) 16.908 7.681 ( 0.000 -6.451 -0.258) 6.457 7.819 ( -0.000 0.262 0.105) 0.282 8.484 ( 0.000 4.875 -9.801) 10.946 8.578 ( 0.000 0.773 -1.879) 2.032======================= 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 0.00e+00 1.25e-05 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| 0.926 ( -3.092 3.633 5.446) 7.240 1.023 ( -0.627 5.963 3.773) 7.084 1.101 ( 0.154 0.393 -1.746) 1.796 1.142 ( -0.174 4.597 -0.395) 4.617 1.241 ( -1.122 4.218 0.799) 4.437 1.295 ( 1.188 1.142 2.663) 3.131 1.332 ( 1.111 0.624 3.908) 4.110 1.408 ( -0.583 -3.919 5.603) 6.862 1.485 ( -0.588 2.212 11.113) 11.346 1.586 ( -7.286 2.798 2.504) 8.197 1.777 ( -1.323 5.056 0.440) 5.245 2.129 ( 1.055 -1.371 -7.506) 7.703 2.449 ( 2.997 -1.014 2.136) 3.818 2.580 ( -2.587 0.743 1.392) 3.031 2.653 ( 0.957 1.369 0.433) 1.726 3.311 ( -7.090 1.494 2.090) 7.541 3.554 ( -0.283 7.714 -3.794) 8.602 3.599 ( 0.085 0.237 -3.784) 3.792 3.642 ( 0.278 4.393 -0.136) 4.404 3.844 ( -0.799 -1.021 2.054) 2.429 3.999 ( 0.024 3.588 -12.143) 12.662 4.602 ( 0.252 -18.353 6.111) 19.346 4.788 ( 1.763 -3.373 13.115) 13.656 5.172 ( 11.773 0.188 -0.200) 11.776 6.118 ( -4.849 12.367 -0.314) 13.288 6.506 ( 1.614 -8.736 9.131) 12.740 7.638 ( -0.018 -2.748 3.011) 4.076 7.785 ( 6.048 0.301 0.173) 6.057 8.452 ( -5.763 2.556 -9.257) 11.200 8.562 ( -1.327 0.346 -3.051) 3.345======================= 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 0.00e+00 1.25e-05 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| 1.025 ( -0.651 0.000 -0.651) 0.921 1.054 ( 0.343 0.000 0.343) 0.485 1.110 ( 0.772 -0.000 0.772) 1.091 1.131 ( 0.493 0.000 0.493) 0.697 1.304 ( 2.382 0.000 2.382) 3.369 1.350 ( 1.903 -0.000 1.903) 2.691 1.362 ( -0.235 0.000 -0.235) 0.332 1.369 ( -0.273 -0.000 -0.273) 0.386 1.565 ( 6.249 0.000 6.249) 8.838 1.739 ( -2.013 0.000 -2.013) 2.847 1.789 ( -2.057 -0.000 -2.057) 2.909 2.034 ( -7.300 0.000 -7.300) 10.324 2.436 ( 3.168 0.000 3.168) 4.480 2.623 ( -0.637 0.000 -0.637) 0.901 2.644 ( 0.228 0.000 0.228) 0.322 3.422 ( -4.639 0.000 -4.639) 6.561 3.509 ( -4.402 0.000 -4.402) 6.225 3.573 ( -1.888 0.000 -1.888) 2.670 3.691 ( 2.426 -0.000 2.426) 3.430 3.861 ( -0.538 0.000 -0.538) 0.761 3.968 ( -3.760 0.000 -3.760) 5.318 4.477 ( 1.144 0.000 1.144) 1.618 4.928 ( 12.047 0.000 12.047) 17.037 5.036 ( 7.352 0.000 7.352) 10.397 6.256 ( -3.066 0.000 -3.066) 4.336 6.463 ( 3.512 -0.000 3.512) 4.966 7.666 ( 2.987 0.000 2.987) 4.224 7.724 ( 3.878 0.000 3.878) 5.484 8.449 ( -8.276 0.000 -8.276) 11.704 8.552 ( -2.754 0.000 -2.754) 3.895======================= 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 0.00e+00 1.25e-05 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| 0.935 ( -0.000 3.399 5.269) 6.270 0.999 ( -0.000 4.884 4.121) 6.390 1.007 ( -0.000 9.705 1.023) 9.759 1.095 ( 0.000 -0.069 -1.856) 1.857 1.244 ( 0.000 -1.667 0.313) 1.696 1.299 ( -0.000 2.258 0.890) 2.427 1.419 ( -0.000 -1.313 5.499) 5.654 1.453 ( -0.000 4.678 1.507) 4.915 1.545 ( -0.000 -4.104 7.367) 8.433 1.647 ( -0.000 -0.133 8.291) 8.292 1.667 ( -0.000 9.802 0.711) 9.828 2.050 ( 0.000 -4.741 -13.873) 14.660 2.521 ( -0.000 -1.967 3.019) 3.604 2.569 ( -0.000 0.495 1.334) 1.423 2.641 ( -0.000 1.802 -0.171) 1.810 3.285 ( -0.000 1.083 3.021) 3.209 3.421 ( -0.000 9.595 0.457) 9.606 3.543 ( 0.000 0.329 -4.543) 4.555 3.558 ( 0.000 3.429 -4.201) 5.423 3.843 ( 0.000 2.260 -8.075) 8.385 3.888 ( -0.000 -1.709 2.195) 2.782 4.896 ( 0.000 -20.897 2.238) 21.017 5.025 ( -0.000 -2.298 17.297) 17.449 5.240 ( 0.000 0.275 -0.449) 0.526 5.928 ( -0.000 12.540 -0.143) 12.540 6.763 ( 0.000 -12.373 9.167) 15.399 7.723 ( -0.000 -3.354 4.422) 5.551 7.821 ( -0.000 0.465 0.081) 0.472 8.214 ( 0.000 7.947 -11.946) 14.348 8.501 ( 0.000 1.183 -3.989) 4.161======================= 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 0.00e+00 1.25e-05 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| 1.013 ( -1.232 0.490 1.263) 1.831 1.064 ( 0.980 0.752 0.225) 1.255 1.089 ( -0.697 3.072 1.045) 3.319 1.136 ( -0.826 4.740 -0.275) 4.819 1.246 ( -0.795 4.250 -0.114) 4.325 1.332 ( 1.163 2.407 0.847) 2.805 1.430 ( 2.421 -2.157 3.709) 4.926 1.499 ( -0.147 -10.931 1.894) 11.095 1.606 ( -8.179 6.656 1.113) 10.604 1.699 ( 4.365 0.006 4.174) 6.039 1.772 ( -0.259 -3.557 -4.291) 5.580 1.850 ( -2.619 4.925 -7.277) 9.169 2.521 ( 3.043 -0.889 3.339) 4.604 2.607 ( -1.530 0.068 0.310) 1.562 2.636 ( -0.388 0.367 -1.324) 1.428 3.361 ( -3.275 0.735 2.064) 3.940 3.422 ( 0.088 -0.494 -4.160) 4.191 3.515 ( -2.709 0.253 -2.611) 3.771 3.668 ( 0.328 12.936 1.394) 13.015 3.823 ( 0.121 4.219 -3.428) 5.437 3.886 ( -1.097 -1.303 0.860) 1.908 4.637 ( 0.701 -20.117 0.069) 20.129 5.161 ( 11.328 0.540 2.477) 11.608 5.200 ( 1.259 -1.094 9.816) 9.957 6.107 ( -4.821 10.908 -0.378) 11.932 6.629 ( 4.309 -13.078 1.557) 13.858 7.761 ( 4.927 -0.394 3.407) 6.003 7.807 ( 1.556 -0.107 3.954) 4.250 8.213 ( -8.043 4.748 -9.022) 12.986 8.485 ( -1.726 1.122 -2.414) 3.173======================= 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 0.00e+00 1.25e-05 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| 0.995 ( 2.593 -2.058 -0.000) 3.310 1.078 ( -1.476 0.576 0.000) 1.584 1.115 ( 1.715 -4.096 -0.000) 4.441 1.139 ( -0.428 2.667 0.000) 2.701 1.338 ( 2.147 0.650 0.000) 2.243 1.355 ( 0.417 8.630 0.000) 8.641 1.360 ( -0.047 -12.971 -0.000) 12.971 1.402 ( 2.928 -1.049 -0.000) 3.110 1.600 ( 3.488 -6.990 -0.000) 7.812 1.643 ( 8.610 0.194 -0.000) 8.612 1.764 ( -3.085 4.263 0.000) 5.262 1.985 ( -12.114 1.997 0.000) 12.277 2.500 ( 3.122 -0.393 -0.000) 3.146 2.584 ( 1.110 -0.744 -0.000) 1.336 2.661 ( -1.587 0.015 0.000) 1.587 3.321 ( 3.035 -1.891 -0.000) 3.576 3.491 ( -8.683 0.626 0.000) 8.706 3.548 ( -4.319 0.142 0.000) 4.321 3.732 ( 3.280 -1.415 -0.000) 3.573 3.833 ( 1.004 2.669 0.000) 2.852 3.941 ( -6.104 -0.839 0.000) 6.161 4.485 ( 1.494 0.815 0.000) 1.702 4.990 ( 18.428 0.975 -0.000) 18.454 5.253 ( 0.201 -0.869 -0.000) 0.892 6.207 ( -3.076 -5.693 -0.000) 6.470 6.497 ( 5.954 3.922 0.000) 7.130 7.685 ( 6.925 0.080 -0.000) 6.926 7.836 ( 0.296 -0.700 -0.000) 0.760 8.305 ( -10.137 0.985 0.000) 10.184 8.512 ( -3.193 0.621 0.000) 3.253======================= 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 0.00e+00 1.25e-05 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| 1.004 ( -0.000 10.960 0.000) 10.960 1.013 ( -0.000 0.088 0.000) 0.088 1.050 ( -0.000 3.027 0.000) 3.027 1.073 ( 0.000 -0.052 0.000) 0.052 1.247 ( 0.000 -1.658 0.000) 1.658 1.310 ( -0.000 2.835 0.000) 2.835 1.467 ( -0.000 5.690 0.000) 5.690 1.504 ( -0.000 0.363 0.000) 0.363 1.637 ( 0.000 -9.193 0.000) 9.193 1.675 ( -0.000 9.890 0.000) 9.890 1.755 ( 0.000 -0.007 0.000) 0.007 1.805 ( 0.000 -5.098 0.000) 5.098 2.587 ( -0.000 0.187 0.000) 0.187 2.587 ( 0.000 0.254 0.000) 0.254 2.613 ( 0.000 -0.538 -0.000) 0.538 3.340 ( -0.000 1.324 0.000) 1.324 3.436 ( 0.000 -2.162 0.000) 2.162 3.468 ( 0.000 -0.007 0.000) 0.007 3.491 ( -0.000 13.930 0.000) 13.930 3.758 ( -0.000 3.490 0.000) 3.490 3.916 ( 0.000 -2.042 0.000) 2.042 4.903 ( 0.000 -21.763 0.000) 21.763 5.235 ( -0.000 0.532 0.000) 0.532 5.291 ( 0.000 -1.328 0.000) 1.328 5.926 ( -0.000 12.392 0.000) 12.392 6.861 ( 0.000 -17.056 0.000) 17.056 7.822 ( -0.000 0.551 0.000) 0.551 7.858 ( 0.000 -0.635 0.000) 0.635 7.991 ( -0.000 9.240 0.000) 9.240 8.441 ( -0.000 1.641 0.000) 1.641======================= 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 0.00e+00 1.25e-05 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| 1.014 ( -0.000 -0.000 0.000) 0.000 1.072 ( -0.000 -0.000 0.000) 0.000 1.133 ( 0.000 -2.968 -0.000) 2.968 1.133 ( -0.000 2.968 0.000) 2.968 1.358 ( 0.000 -12.819 0.000) 12.819 1.358 ( -0.000 12.819 0.000) 12.819 1.365 ( 0.000 -0.000 0.000) 0.000 1.465 ( -0.000 0.000 0.000) 0.000 1.641 ( 0.000 -7.958 0.000) 7.958 1.641 ( -0.000 7.958 0.000) 7.958 1.755 ( -0.000 -0.000 0.000) 0.000 1.845 ( -0.000 0.000 0.000) 0.000 2.581 ( -0.000 -0.000 0.000) 0.000 2.600 ( 0.000 -0.577 -0.000) 0.577 2.600 ( -0.000 0.577 0.000) 0.577 3.383 ( 0.000 -2.148 0.000) 2.148 3.383 ( -0.000 2.148 0.000) 2.148 3.468 ( 0.000 -0.000 0.000) 0.000 3.800 ( 0.000 0.000 -0.000) 0.000 3.847 ( 0.000 -3.583 0.000) 3.583 3.847 ( -0.000 3.583 0.000) 3.583 4.496 ( 0.000 -0.000 0.000) 0.000 5.257 ( 0.000 -1.299 0.000) 1.299 5.257 ( -0.000 1.299 0.000) 1.299 6.159 ( 0.000 -0.000 0.000) 0.000 6.562 ( -0.000 0.000 0.000) 0.000 7.840 ( 0.000 -0.833 0.000) 0.833 7.840 ( -0.000 0.833 0.000) 0.833 8.113 ( -0.000 -0.000 0.000) 0.000 8.465 ( -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 3/15360 10.0 16.161 16.161 16.161 0.000 -0.000 -0.000 3/15360 20.0 4.832 4.832 4.832 0.000 -0.000 -0.000 3/15360 30.0 2.566 2.566 2.566 0.000 -0.000 -0.000 3/15360 40.0 1.775 1.775 1.775 0.000 -0.000 -0.000 3/15360 50.0 1.389 1.389 1.389 0.000 -0.000 -0.000 3/15360 60.0 1.158 1.158 1.158 0.000 -0.000 -0.000 3/15360 70.0 1.002 1.002 1.002 0.000 -0.000 -0.000 3/15360 80.0 0.888 0.888 0.888 0.000 -0.000 -0.000 3/15360 90.0 0.798 0.798 0.798 0.000 -0.000 -0.000 3/15360 100.0 0.727 0.727 0.727 0.000 -0.000 -0.000 3/15360 110.0 0.667 0.667 0.667 0.000 -0.000 -0.000 3/15360 120.0 0.617 0.617 0.617 0.000 -0.000 -0.000 3/15360 130.0 0.574 0.574 0.574 0.000 -0.000 -0.000 3/15360 140.0 0.536 0.536 0.536 0.000 -0.000 -0.000 3/15360 150.0 0.503 0.503 0.503 0.000 -0.000 -0.000 3/15360 160.0 0.474 0.474 0.474 0.000 -0.000 -0.000 3/15360 170.0 0.448 0.448 0.448 0.000 -0.000 -0.000 3/15360 180.0 0.425 0.425 0.425 0.000 -0.000 -0.000 3/15360 190.0 0.404 0.404 0.404 0.000 -0.000 -0.000 3/15360 200.0 0.385 0.385 0.385 0.000 -0.000 -0.000 3/15360 210.0 0.368 0.368 0.368 0.000 -0.000 -0.000 3/15360 220.0 0.352 0.352 0.352 0.000 -0.000 -0.000 3/15360 230.0 0.337 0.337 0.337 0.000 -0.000 -0.000 3/15360 240.0 0.324 0.324 0.324 0.000 -0.000 -0.000 3/15360 250.0 0.311 0.311 0.311 0.000 -0.000 -0.000 3/15360 260.0 0.300 0.300 0.300 0.000 -0.000 -0.000 3/15360 270.0 0.289 0.289 0.289 0.000 -0.000 -0.000 3/15360 280.0 0.279 0.279 0.279 0.000 -0.000 -0.000 3/15360 290.0 0.270 0.270 0.270 0.000 -0.000 -0.000 3/15360 300.0 0.261 0.261 0.261 0.000 -0.000 -0.000 3/15360 310.0 0.253 0.253 0.253 0.000 -0.000 -0.000 3/15360 320.0 0.245 0.245 0.245 0.000 -0.000 -0.000 3/15360 330.0 0.238 0.238 0.238 0.000 -0.000 -0.000 3/15360 340.0 0.231 0.231 0.231 0.000 -0.000 -0.000 3/15360 350.0 0.225 0.225 0.225 0.000 -0.000 -0.000 3/15360 360.0 0.219 0.219 0.219 0.000 -0.000 -0.000 3/15360 370.0 0.213 0.213 0.213 0.000 -0.000 -0.000 3/15360 380.0 0.208 0.208 0.208 0.000 -0.000 -0.000 3/15360 390.0 0.202 0.202 0.202 0.000 -0.000 -0.000 3/15360 400.0 0.197 0.197 0.197 0.000 -0.000 -0.000 3/15360 410.0 0.193 0.193 0.193 0.000 -0.000 -0.000 3/15360 420.0 0.188 0.188 0.188 0.000 -0.000 -0.000 3/15360 430.0 0.184 0.184 0.184 0.000 -0.000 -0.000 3/15360 440.0 0.180 0.180 0.180 0.000 -0.000 -0.000 3/15360 450.0 0.176 0.176 0.176 0.000 -0.000 -0.000 3/15360 460.0 0.172 0.172 0.172 0.000 -0.000 -0.000 3/15360 470.0 0.168 0.168 0.168 0.000 -0.000 -0.000 3/15360 480.0 0.165 0.165 0.165 0.000 -0.000 -0.000 3/15360 490.0 0.162 0.162 0.162 0.000 -0.000 -0.000 3/15360 500.0 0.158 0.158 0.158 0.000 -0.000 -0.000 3/15360 510.0 0.155 0.155 0.155 0.000 -0.000 -0.000 3/15360 520.0 0.152 0.152 0.152 0.000 -0.000 -0.000 3/15360 530.0 0.150 0.150 0.150 0.000 -0.000 -0.000 3/15360 540.0 0.147 0.147 0.147 0.000 -0.000 -0.000 3/15360 550.0 0.144 0.144 0.144 0.000 -0.000 -0.000 3/15360 560.0 0.142 0.142 0.142 0.000 -0.000 -0.000 3/15360 570.0 0.139 0.139 0.139 0.000 -0.000 -0.000 3/15360 580.0 0.137 0.137 0.137 0.000 -0.000 -0.000 3/15360 590.0 0.135 0.135 0.135 0.000 -0.000 -0.000 3/15360 600.0 0.132 0.132 0.132 0.000 -0.000 -0.000 3/15360 610.0 0.130 0.130 0.130 0.000 -0.000 -0.000 3/15360 620.0 0.128 0.128 0.128 0.000 -0.000 -0.000 3/15360 630.0 0.126 0.126 0.126 0.000 -0.000 -0.000 3/15360 640.0 0.124 0.124 0.124 0.000 -0.000 -0.000 3/15360 650.0 0.122 0.122 0.122 0.000 -0.000 -0.000 3/15360 660.0 0.120 0.120 0.120 0.000 -0.000 -0.000 3/15360 670.0 0.119 0.119 0.119 0.000 -0.000 -0.000 3/15360 680.0 0.117 0.117 0.117 0.000 -0.000 -0.000 3/15360 690.0 0.115 0.115 0.115 0.000 -0.000 -0.000 3/15360 700.0 0.114 0.114 0.114 0.000 -0.000 -0.000 3/15360 710.0 0.112 0.112 0.112 0.000 -0.000 -0.000 3/15360 720.0 0.111 0.111 0.111 0.000 -0.000 -0.000 3/15360 730.0 0.109 0.109 0.109 0.000 -0.000 -0.000 3/15360 740.0 0.108 0.108 0.108 0.000 -0.000 -0.000 3/15360 750.0 0.106 0.106 0.106 0.000 -0.000 -0.000 3/15360 760.0 0.105 0.105 0.105 0.000 -0.000 -0.000 3/15360 770.0 0.103 0.103 0.103 0.000 -0.000 -0.000 3/15360 780.0 0.102 0.102 0.102 0.000 -0.000 -0.000 3/15360 790.0 0.101 0.101 0.101 0.000 -0.000 -0.000 3/15360 800.0 0.100 0.100 0.100 0.000 -0.000 -0.000 3/15360 810.0 0.098 0.098 0.098 0.000 -0.000 -0.000 3/15360 820.0 0.097 0.097 0.097 0.000 -0.000 -0.000 3/15360 830.0 0.096 0.096 0.096 0.000 -0.000 -0.000 3/15360 840.0 0.095 0.095 0.095 0.000 -0.000 -0.000 3/15360 850.0 0.094 0.094 0.094 0.000 -0.000 -0.000 3/15360 860.0 0.093 0.093 0.093 0.000 -0.000 -0.000 3/15360 870.0 0.092 0.092 0.092 0.000 -0.000 -0.000 3/15360 880.0 0.091 0.091 0.091 0.000 -0.000 -0.000 3/15360 890.0 0.090 0.090 0.090 0.000 -0.000 -0.000 3/15360 900.0 0.089 0.089 0.089 0.000 -0.000 -0.000 3/15360 910.0 0.088 0.088 0.088 0.000 -0.000 -0.000 3/15360 920.0 0.087 0.087 0.087 0.000 -0.000 -0.000 3/15360 930.0 0.086 0.086 0.086 0.000 -0.000 -0.000 3/15360 940.0 0.085 0.085 0.085 0.000 -0.000 -0.000 3/15360 950.0 0.084 0.084 0.084 0.000 -0.000 -0.000 3/15360 960.0 0.083 0.083 0.083 0.000 -0.000 -0.000 3/15360 970.0 0.082 0.082 0.082 0.000 -0.000 -0.000 3/15360 980.0 0.081 0.081 0.081 0.000 -0.000 -0.000 3/15360 990.0 0.081 0.081 0.081 0.000 -0.000 -0.000 3/15360 1000.0 0.080 0.080 0.080 0.000 -0.000 -0.000 3/15360Thermal conductivity related properties were written into "kappa-m888.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-09 04:52:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| 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