# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/9b6fc93e-177b-4782-a02f-ca5e2e381dfa/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 Cs2TeCl6 / Fm-3m (225) / materials id 23465](https://mdr.nims.go.jp/datasets/5ffd1d1f-0043-4512-80ee-1281c91e732b) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 05:27:34]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)Number of symmetry operations in supercell: 192------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 5.218245445000000 5.218245445000000 b 5.218245445000000 0.000000000000000 5.218245445000000 c 5.218245445000000 5.218245445000000 0.000000000000000Atomic positions (fractional): *1 Cl 0.24384654179523 0.75615345820477 0.24384654179523 35.453 2 Cl 0.24384654179523 0.24384654179523 0.75615345820477 35.453 3 Cl 0.75615345820477 0.75615345820477 0.24384654179523 35.453 4 Cl 0.75615345820477 0.24384654179523 0.75615345820477 35.453 5 Cl 0.75615345820477 0.24384654179523 0.24384654179523 35.453 6 Cl 0.24384654179523 0.75615345820477 0.75615345820477 35.453 *7 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 *8 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 9 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905-------------------------------- unit cell ---------------------------------Lattice vectors: a 10.436490890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.436490890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.436490890000000Atomic positions (fractional): *1 Cl 0.50000000000000 0.74384654179523 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.00000000000000 0.74384654179523 35.453 > 2 3 Cl 0.00000000000000 0.00000000000000 0.75615345820477 35.453 > 3 4 Cl 0.50000000000000 0.25615345820477 0.00000000000000 35.453 > 4 5 Cl 0.24384654179523 0.00000000000000 0.00000000000000 35.453 > 5 6 Cl 0.75615345820477 0.00000000000000 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.24384654179523 0.50000000000000 35.453 > 1 8 Cl 0.50000000000000 0.50000000000000 0.24384654179523 35.453 > 2 9 Cl 0.00000000000000 0.50000000000000 0.25615345820477 35.453 > 3 10 Cl 0.50000000000000 0.75615345820477 0.50000000000000 35.453 > 4 11 Cl 0.24384654179523 0.50000000000000 0.50000000000000 35.453 > 5 12 Cl 0.75615345820477 0.50000000000000 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.74384654179523 0.50000000000000 35.453 > 1 14 Cl 0.00000000000000 0.00000000000000 0.24384654179523 35.453 > 2 15 Cl 0.50000000000000 0.00000000000000 0.25615345820477 35.453 > 3 16 Cl 0.00000000000000 0.25615345820477 0.50000000000000 35.453 > 4 17 Cl 0.74384654179523 0.00000000000000 0.50000000000000 35.453 > 5 18 Cl 0.25615345820477 0.00000000000000 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.24384654179523 0.00000000000000 35.453 > 1 20 Cl 0.00000000000000 0.50000000000000 0.74384654179523 35.453 > 2 21 Cl 0.50000000000000 0.50000000000000 0.75615345820477 35.453 > 3 22 Cl 0.00000000000000 0.75615345820477 0.00000000000000 35.453 > 4 23 Cl 0.74384654179523 0.50000000000000 0.00000000000000 35.453 > 5 24 Cl 0.25615345820477 0.50000000000000 0.00000000000000 35.453 > 6 *25 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 7 26 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 7 27 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 7 28 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 7 *29 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 8 30 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 9 31 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 8 32 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 9 33 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 8 34 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 9 35 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 8 36 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 9-------------------------------- super cell --------------------------------Lattice vectors: a 10.436490890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.436490890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.436490890000000Atomic positions (fractional): *1 Cl 0.50000000000000 0.74384654179523 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.00000000000000 0.74384654179523 35.453 > 2 3 Cl 0.00000000000000 0.00000000000000 0.75615345820477 35.453 > 3 4 Cl 0.50000000000000 0.25615345820477 0.00000000000000 35.453 > 4 5 Cl 0.24384654179523 0.00000000000000 0.00000000000000 35.453 > 5 6 Cl 0.75615345820477 0.00000000000000 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.24384654179523 0.50000000000000 35.453 > 1 8 Cl 0.50000000000000 0.50000000000000 0.24384654179523 35.453 > 2 9 Cl 0.00000000000000 0.50000000000000 0.25615345820477 35.453 > 3 10 Cl 0.50000000000000 0.75615345820477 0.50000000000000 35.453 > 4 11 Cl 0.24384654179523 0.50000000000000 0.50000000000000 35.453 > 5 12 Cl 0.75615345820477 0.50000000000000 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.74384654179523 0.50000000000000 35.453 > 1 14 Cl 0.00000000000000 0.00000000000000 0.24384654179523 35.453 > 2 15 Cl 0.50000000000000 0.00000000000000 0.25615345820477 35.453 > 3 16 Cl 0.00000000000000 0.25615345820477 0.50000000000000 35.453 > 4 17 Cl 0.74384654179523 0.00000000000000 0.50000000000000 35.453 > 5 18 Cl 0.25615345820477 0.00000000000000 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.24384654179523 0.00000000000000 35.453 > 1 20 Cl 0.00000000000000 0.50000000000000 0.74384654179523 35.453 > 2 21 Cl 0.50000000000000 0.50000000000000 0.75615345820477 35.453 > 3 22 Cl 0.00000000000000 0.75615345820477 0.00000000000000 35.453 > 4 23 Cl 0.74384654179523 0.50000000000000 0.00000000000000 35.453 > 5 24 Cl 0.25615345820477 0.50000000000000 0.00000000000000 35.453 > 6 *25 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 7 26 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 7 27 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 7 28 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 7 *29 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 8 30 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 9 31 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 8 32 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 9 33 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 8 34 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 9 35 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 8 36 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 9----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.3851592 0.0000000 0.0000000 0.0000000 3.3851592 0.0000000 0.0000000 0.0000000 3.3851592-------------------------- Born effective charges -------------------------- 1 Cl -0.5962026 0.0000000 0.0000000 0.0000000 -2.2349990 0.0000000 0.0000000 0.0000000 -0.5962026 2 Cl -0.5962026 0.0000000 0.0000000 0.0000000 -0.5962026 0.0000000 0.0000000 0.0000000 -2.2349990 3 Cl -0.5962026 0.0000000 0.0000000 0.0000000 -0.5962026 0.0000000 0.0000000 0.0000000 -2.2349990 4 Cl -0.5962026 0.0000000 0.0000000 0.0000000 -2.2349990 0.0000000 0.0000000 0.0000000 -0.5962026 5 Cl -2.2349990 0.0000000 0.0000000 0.0000000 -0.5962026 0.0000000 0.0000000 0.0000000 -0.5962026 6 Cl -2.2349990 0.0000000 0.0000000 0.0000000 -0.5962026 0.0000000 0.0000000 0.0000000 -0.5962026 7 Te 4.1917248 0.0000000 0.0000000 0.0000000 4.1917248 0.0000000 0.0000000 0.0000000 4.1917248 8 Cs 1.3315418 0.0000000 0.0000000 0.0000000 1.3315418 0.0000000 0.0000000 0.0000000 1.3315418 9 Cs 1.3315418 0.0000000 0.0000000 0.0000000 1.3315418 0.0000000 0.0000000 0.0000000 1.3315418----------------------------------------------------------------------------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 (yy) -0.00000000 (yy) Permutation basis: 108/108Permutation basis: 1998/1998Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 55Number of blocks in projector: 55Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 42Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 13Use standard eigh solver.Tree of FC basis block matrices:- (55, 51), data: False|-- (13, 13), data: True|-- (42, 38), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 05:27:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:27:36]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [1 1 1]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 5.218245445000000 5.218245445000000 b 5.218245445000000 0.000000000000000 5.218245445000000 c 5.218245445000000 5.218245445000000 0.000000000000000Atomic positions (fractional): 1 Cl 0.24384654179523 0.75615345820477 0.24384654179523 35.453 2 Cl 0.24384654179523 0.24384654179523 0.75615345820477 35.453 3 Cl 0.75615345820477 0.75615345820477 0.24384654179523 35.453 4 Cl 0.75615345820477 0.24384654179523 0.75615345820477 35.453 5 Cl 0.75615345820477 0.24384654179523 0.24384654179523 35.453 6 Cl 0.24384654179523 0.75615345820477 0.75615345820477 35.453 7 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 8 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 9 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905-------------------------------- supercell ---------------------------------Lattice vectors: a 10.436490890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.436490890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.436490890000000Atomic positions (fractional): 1 Cl 0.50000000000000 0.74384654179523 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.00000000000000 0.74384654179523 35.453 > 2 3 Cl 0.00000000000000 0.00000000000000 0.75615345820477 35.453 > 3 4 Cl 0.50000000000000 0.25615345820477 0.00000000000000 35.453 > 4 5 Cl 0.24384654179523 0.00000000000000 0.00000000000000 35.453 > 5 6 Cl 0.75615345820477 0.00000000000000 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.24384654179523 0.50000000000000 35.453 > 1 8 Cl 0.50000000000000 0.50000000000000 0.24384654179523 35.453 > 2 9 Cl 0.00000000000000 0.50000000000000 0.25615345820477 35.453 > 3 10 Cl 0.50000000000000 0.75615345820477 0.50000000000000 35.453 > 4 11 Cl 0.24384654179523 0.50000000000000 0.50000000000000 35.453 > 5 12 Cl 0.75615345820477 0.50000000000000 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.74384654179523 0.50000000000000 35.453 > 1 14 Cl 0.00000000000000 0.00000000000000 0.24384654179523 35.453 > 2 15 Cl 0.50000000000000 0.00000000000000 0.25615345820477 35.453 > 3 16 Cl 0.00000000000000 0.25615345820477 0.50000000000000 35.453 > 4 17 Cl 0.74384654179523 0.00000000000000 0.50000000000000 35.453 > 5 18 Cl 0.25615345820477 0.00000000000000 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.24384654179523 0.00000000000000 35.453 > 1 20 Cl 0.00000000000000 0.50000000000000 0.74384654179523 35.453 > 2 21 Cl 0.50000000000000 0.50000000000000 0.75615345820477 35.453 > 3 22 Cl 0.00000000000000 0.75615345820477 0.00000000000000 35.453 > 4 23 Cl 0.74384654179523 0.50000000000000 0.00000000000000 35.453 > 5 24 Cl 0.25615345820477 0.50000000000000 0.00000000000000 35.453 > 6 25 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 25 26 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 25 27 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 25 28 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 25 29 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 29 30 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 30 31 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 29 32 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 30 33 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 29 34 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 30 35 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 29 36 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 30----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.3851592 0.0000000 0.0000000 0.0000000 3.3851592 0.0000000 0.0000000 0.0000000 3.3851592-------------------------- Born effective charges -------------------------- 1 Cl -0.5962026 0.0000000 0.0000000 0.0000000 -2.2349990 0.0000000 0.0000000 0.0000000 -0.5962026 2 Cl -0.5962026 0.0000000 0.0000000 0.0000000 -0.5962026 0.0000000 0.0000000 0.0000000 -2.2349990 3 Cl -0.5962026 0.0000000 0.0000000 0.0000000 -0.5962026 0.0000000 0.0000000 0.0000000 -2.2349990 4 Cl -0.5962026 0.0000000 0.0000000 0.0000000 -2.2349990 0.0000000 0.0000000 0.0000000 -0.5962026 5 Cl -2.2349990 0.0000000 0.0000000 0.0000000 -0.5962026 0.0000000 0.0000000 0.0000000 -0.5962026 6 Cl -2.2349990 0.0000000 0.0000000 0.0000000 -0.5962026 0.0000000 0.0000000 0.0000000 -0.5962026 7 Te 4.1917248 0.0000000 0.0000000 0.0000000 4.1917248 0.0000000 0.0000000 0.0000000 4.1917248 8 Cs 1.3315418 0.0000000 0.0000000 0.0000000 1.3315418 0.0000000 0.0000000 0.0000000 1.3315418 9 Cs 1.3315418 0.0000000 0.0000000 0.0000000 1.3315418 0.0000000 0.0000000 0.0000000 1.3315418----------------------------------------------------------------------------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] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000]Computing fc3[ 25, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 29, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000268 (xzy) -0.00000268 (xzy) -0.00000268 (xyz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:27:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:27:37]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [1 1 1]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 5.218245445000000 5.218245445000000 b 5.218245445000000 0.000000000000000 5.218245445000000 c 5.218245445000000 5.218245445000000 0.000000000000000Atomic positions (fractional): 1 Cl 0.24384654179523 0.75615345820477 0.24384654179523 35.453 2 Cl 0.24384654179523 0.24384654179523 0.75615345820477 35.453 3 Cl 0.75615345820477 0.75615345820477 0.24384654179523 35.453 4 Cl 0.75615345820477 0.24384654179523 0.75615345820477 35.453 5 Cl 0.75615345820477 0.24384654179523 0.24384654179523 35.453 6 Cl 0.24384654179523 0.75615345820477 0.75615345820477 35.453 7 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 8 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 9 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905-------------------------------- supercell ---------------------------------Lattice vectors: a 10.436490890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.436490890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.436490890000000Atomic positions (fractional): 1 Cl 0.50000000000000 0.74384654179523 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.00000000000000 0.74384654179523 35.453 > 2 3 Cl 0.00000000000000 0.00000000000000 0.75615345820477 35.453 > 3 4 Cl 0.50000000000000 0.25615345820477 0.00000000000000 35.453 > 4 5 Cl 0.24384654179523 0.00000000000000 0.00000000000000 35.453 > 5 6 Cl 0.75615345820477 0.00000000000000 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.24384654179523 0.50000000000000 35.453 > 1 8 Cl 0.50000000000000 0.50000000000000 0.24384654179523 35.453 > 2 9 Cl 0.00000000000000 0.50000000000000 0.25615345820477 35.453 > 3 10 Cl 0.50000000000000 0.75615345820477 0.50000000000000 35.453 > 4 11 Cl 0.24384654179523 0.50000000000000 0.50000000000000 35.453 > 5 12 Cl 0.75615345820477 0.50000000000000 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.74384654179523 0.50000000000000 35.453 > 1 14 Cl 0.00000000000000 0.00000000000000 0.24384654179523 35.453 > 2 15 Cl 0.50000000000000 0.00000000000000 0.25615345820477 35.453 > 3 16 Cl 0.00000000000000 0.25615345820477 0.50000000000000 35.453 > 4 17 Cl 0.74384654179523 0.00000000000000 0.50000000000000 35.453 > 5 18 Cl 0.25615345820477 0.00000000000000 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.24384654179523 0.00000000000000 35.453 > 1 20 Cl 0.00000000000000 0.50000000000000 0.74384654179523 35.453 > 2 21 Cl 0.50000000000000 0.50000000000000 0.75615345820477 35.453 > 3 22 Cl 0.00000000000000 0.75615345820477 0.00000000000000 35.453 > 4 23 Cl 0.74384654179523 0.50000000000000 0.00000000000000 35.453 > 5 24 Cl 0.25615345820477 0.50000000000000 0.00000000000000 35.453 > 6 25 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 25 26 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 25 27 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 25 28 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 25 29 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 29 30 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 30 31 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 29 32 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 30 33 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 29 34 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 30 35 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 29 36 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 30----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 3.3851592 0.0000000 0.0000000 0.0000000 3.3851592 0.0000000 0.0000000 0.0000000 3.3851592-------------------------- Born effective charges -------------------------- 1 Cl -0.5962026 0.0000000 0.0000000 0.0000000 -2.2349990 0.0000000 0.0000000 0.0000000 -0.5962026 2 Cl -0.5962026 0.0000000 0.0000000 0.0000000 -0.5962026 0.0000000 0.0000000 0.0000000 -2.2349990 3 Cl -0.5962026 0.0000000 0.0000000 0.0000000 -0.5962026 0.0000000 0.0000000 0.0000000 -2.2349990 4 Cl -0.5962026 0.0000000 0.0000000 0.0000000 -2.2349990 0.0000000 0.0000000 0.0000000 -0.5962026 5 Cl -2.2349990 0.0000000 0.0000000 0.0000000 -0.5962026 0.0000000 0.0000000 0.0000000 -0.5962026 6 Cl -2.2349990 0.0000000 0.0000000 0.0000000 -0.5962026 0.0000000 0.0000000 0.0000000 -0.5962026 7 Te 4.1917248 0.0000000 0.0000000 0.0000000 4.1917248 0.0000000 0.0000000 0.0000000 4.1917248 8 Cs 1.3315418 0.0000000 0.0000000 0.0000000 1.3315418 0.0000000 0.0000000 0.0000000 1.3315418 9 Cs 1.3315418 0.0000000 0.0000000 0.0000000 1.3315418 0.0000000 0.0000000 0.0000000 1.3315418----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000268 (xzy) -0.00000268 (xzy) -0.00000268 (xyz)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 8 8 8 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.63, 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: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 29Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.254 ( 0.000 0.000 0.000) 0.000 1.254 ( 0.000 0.000 0.000) 0.000 1.254 ( 0.000 0.000 0.000) 0.000 1.347 ( 0.000 0.000 0.000) 0.000 1.347 ( 0.000 0.000 0.000) 0.000 1.347 ( 0.000 0.000 0.000) 0.000 1.528 ( 0.000 0.000 0.000) 0.000 1.528 ( 0.000 0.000 0.000) 0.000 1.528 ( 0.000 0.000 0.000) 0.000 2.718 ( 0.000 0.000 0.000) 0.000 2.718 ( 0.000 0.000 0.000) 0.000 2.718 ( 0.000 0.000 0.000) 0.000 3.390 ( 0.000 0.000 0.000) 0.000 3.390 ( 0.000 0.000 0.000) 0.000 3.390 ( 0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 7.060 ( 0.000 0.000 0.000) 0.000 7.060 ( 0.000 0.000 0.000) 0.000 7.456 ( 0.000 0.000 0.000) 0.000 7.456 ( 0.000 0.000 0.000) 0.000 7.456 ( 0.000 0.000 0.000) 0.000 8.372 ( 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: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.343 ( -8.994 8.994 8.994) 15.578 0.343 ( -8.994 8.994 8.994) 15.578 0.366 ( -10.108 10.108 10.108) 17.508 1.243 ( 0.684 -0.684 -0.684) 1.185 1.243 ( 0.684 -0.684 -0.684) 1.185 1.249 ( 0.269 -0.269 -0.269) 0.465 1.388 ( -2.151 2.151 2.151) 3.725 1.393 ( -2.564 2.564 2.564) 4.441 1.393 ( -2.564 2.564 2.564) 4.441 1.558 ( -1.565 1.565 1.565) 2.710 1.558 ( -1.565 1.565 1.565) 2.710 1.912 ( 1.734 -1.734 -1.734) 3.003 2.707 ( 0.589 -0.589 -0.589) 1.020 2.736 ( -0.936 0.936 0.936) 1.622 2.736 ( -0.936 0.936 0.936) 1.622 3.382 ( 0.437 -0.437 -0.437) 0.757 3.382 ( 0.437 -0.437 -0.437) 0.757 3.418 ( -0.166 0.166 0.166) 0.287 3.776 ( 0.420 -0.420 -0.420) 0.728 3.776 ( 0.420 -0.420 -0.420) 0.728 3.793 ( -0.524 0.524 0.524) 0.908 7.034 ( 1.310 -1.310 -1.310) 2.269 7.034 ( 1.310 -1.310 -1.310) 2.269 7.455 ( 0.126 -0.126 -0.126) 0.218 7.455 ( 0.126 -0.126 -0.126) 0.218 8.358 ( 0.723 -0.723 -0.723) 1.252 8.699 ( 2.017 -2.017 -2.017) 3.493======================= Grid point 2 (3/29) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 65Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.630 ( -6.811 6.811 6.811) 11.797 0.630 ( -6.811 6.811 6.811) 11.797 0.723 ( -9.657 9.657 9.657) 16.727 1.208 ( 1.213 -1.213 -1.213) 2.102 1.208 ( 1.213 -1.213 -1.213) 2.102 1.236 ( 0.385 -0.385 -0.385) 0.667 1.486 ( -3.034 3.034 3.034) 5.255 1.515 ( -3.819 3.819 3.819) 6.614 1.515 ( -3.819 3.819 3.819) 6.614 1.629 ( -2.201 2.201 2.201) 3.812 1.629 ( -2.201 2.201 2.201) 3.812 1.816 ( 3.654 -3.654 -3.654) 6.329 2.678 ( 0.949 -0.949 -0.949) 1.644 2.776 ( -1.153 1.153 1.153) 1.998 2.776 ( -1.153 1.153 1.153) 1.998 3.363 ( 0.491 -0.491 -0.491) 0.850 3.363 ( 0.491 -0.491 -0.491) 0.850 3.427 ( -0.347 0.347 0.347) 0.601 3.754 ( 0.724 -0.724 -0.724) 1.254 3.754 ( 0.724 -0.724 -0.724) 1.254 3.818 ( -0.776 0.776 0.776) 1.344 6.979 ( 1.589 -1.589 -1.589) 2.752 6.979 ( 1.589 -1.589 -1.589) 2.752 7.444 ( 0.447 -0.447 -0.447) 0.773 7.444 ( 0.447 -0.447 -0.447) 0.773 8.325 ( 1.041 -1.041 -1.041) 1.804 8.606 ( 2.914 -2.914 -2.914) 5.048======================= Grid point 3 (4/29) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.823 ( -3.833 3.833 3.833) 6.639 0.823 ( -3.833 3.833 3.833) 6.639 1.041 ( -7.268 7.268 7.268) 12.588 1.163 ( 1.127 -1.127 -1.127) 1.952 1.163 ( 1.127 -1.127 -1.127) 1.952 1.238 ( -1.195 1.195 1.195) 2.070 1.585 ( -2.181 2.181 2.181) 3.778 1.642 ( -2.925 2.925 2.925) 5.067 1.642 ( -2.925 2.925 2.925) 5.067 1.648 ( 5.630 -5.630 -5.630) 9.752 1.699 ( -1.421 1.421 1.421) 2.461 1.699 ( -1.421 1.421 1.421) 2.461 2.645 ( 0.781 -0.781 -0.781) 1.353 2.809 ( -0.630 0.630 0.630) 1.092 2.809 ( -0.630 0.630 0.630) 1.092 3.351 ( 0.183 -0.183 -0.183) 0.316 3.351 ( 0.183 -0.183 -0.183) 0.316 3.440 ( -0.325 0.325 0.325) 0.563 3.728 ( 0.635 -0.635 -0.635) 1.100 3.728 ( 0.635 -0.635 -0.635) 1.100 3.843 ( -0.575 0.575 0.575) 0.997 6.931 ( 0.971 -0.971 -0.971) 1.682 6.931 ( 0.971 -0.971 -0.971) 1.682 7.426 ( 0.470 -0.470 -0.470) 0.815 7.426 ( 0.470 -0.470 -0.470) 0.815 8.291 ( 0.732 -0.732 -0.732) 1.267 8.510 ( 2.126 -2.126 -2.126) 3.683======================= Grid point 4 (5/29) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 35Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.895 ( -0.000 0.000 0.000) 0.000 0.895 ( -0.000 0.000 0.000) 0.000 1.139 ( -0.000 0.000 0.000) 0.000 1.139 ( -0.000 0.000 0.000) 0.000 1.150 ( -0.000 0.000 0.000) 0.000 1.382 ( -0.000 0.000 0.000) 0.000 1.445 ( 0.000 -0.000 -0.000) 0.000 1.627 ( -0.000 0.000 0.000) 0.000 1.703 ( -0.000 0.000 0.000) 0.000 1.703 ( -0.000 0.000 0.000) 0.000 1.720 ( 0.000 -0.000 -0.000) 0.000 1.720 ( 0.000 -0.000 -0.000) 0.000 2.630 ( -0.000 0.000 0.000) 0.000 2.820 ( -0.000 0.000 0.000) 0.000 2.820 ( -0.000 0.000 0.000) 0.000 3.348 ( -0.000 0.000 0.000) 0.000 3.348 ( -0.000 0.000 0.000) 0.000 3.447 ( -0.000 0.000 0.000) 0.000 3.716 ( -0.000 0.000 0.000) 0.000 3.716 ( -0.000 0.000 0.000) 0.000 3.854 ( -0.000 0.000 0.000) 0.000 6.913 ( -0.000 0.000 0.000) 0.000 6.913 ( -0.000 0.000 0.000) 0.000 7.417 ( -0.000 0.000 0.000) 0.000 7.417 ( -0.000 0.000 0.000) 0.000 8.278 ( -0.000 0.000 0.000) 0.000 8.470 ( -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: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.302 ( 0.000 -0.000 12.425) 12.425 0.302 ( 0.000 -0.000 12.425) 12.425 0.558 ( 0.000 -0.000 22.281) 22.281 1.239 ( -0.000 0.000 -1.224) 1.224 1.244 ( -0.000 0.000 -1.014) 1.014 1.244 ( -0.000 0.000 -1.014) 1.014 1.357 ( 0.000 -0.000 0.773) 0.773 1.422 ( 0.000 -0.000 5.361) 5.361 1.422 ( 0.000 -0.000 5.361) 5.361 1.539 ( 0.000 -0.000 1.376) 1.376 1.539 ( 0.000 -0.000 1.376) 1.376 1.941 ( -0.000 0.000 -0.299) 0.299 2.727 ( 0.000 -0.000 0.723) 0.723 2.727 ( 0.000 -0.000 0.723) 0.723 2.735 ( 0.000 -0.000 1.367) 1.367 3.382 ( -0.000 0.000 -0.655) 0.655 3.382 ( -0.000 0.000 -0.655) 0.655 3.421 ( 0.000 -0.000 0.291) 0.291 3.761 ( -0.000 0.000 -1.826) 1.826 3.761 ( -0.000 0.000 -1.826) 1.826 3.808 ( 0.000 -0.000 1.952) 1.952 7.050 ( -0.000 0.000 -0.422) 0.422 7.062 ( 0.000 -0.000 0.140) 0.140 7.450 ( -0.000 0.000 -0.499) 0.499 7.450 ( -0.000 0.000 -0.499) 0.499 8.355 ( -0.000 0.000 -1.345) 1.345 8.650 ( -0.000 0.000 -7.167) 7.167======================= Grid point 11 (7/29) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.527 ( -5.789 5.789 9.143) 12.272 0.544 ( -6.986 6.986 9.395) 13.634 0.820 ( -0.806 0.806 18.912) 18.947 1.208 ( 0.826 -0.826 -2.071) 2.378 1.213 ( 0.959 -0.959 -1.779) 2.237 1.238 ( -0.384 0.384 -0.876) 1.031 1.417 ( -3.580 3.580 0.856) 5.135 1.505 ( -2.097 2.097 3.987) 4.969 1.506 ( -1.965 1.965 4.133) 4.981 1.588 ( -1.079 1.079 4.172) 4.442 1.607 ( -2.415 2.415 2.933) 4.502 1.891 ( 3.340 -3.340 -0.448) 4.745 2.706 ( 1.552 -1.552 0.517) 2.255 2.749 ( -0.942 0.942 0.786) 1.547 2.781 ( -1.175 1.175 2.003) 2.603 3.365 ( 0.522 -0.522 -0.759) 1.059 3.368 ( 0.337 -0.337 -0.757) 0.894 3.422 ( -0.139 0.139 -0.192) 0.275 3.734 ( 0.010 -0.010 -2.402) 2.402 3.752 ( -1.005 1.005 -2.189) 2.610 3.825 ( 0.642 -0.642 2.255) 2.431 7.005 ( 2.851 -2.851 0.519) 4.065 7.040 ( 1.878 -1.878 0.290) 2.672 7.442 ( 0.119 -0.119 -0.693) 0.713 7.450 ( -0.182 0.182 -0.245) 0.355 8.329 ( 0.552 -0.552 -1.547) 1.733 8.554 ( -0.377 0.377 -9.729) 9.744======================= Grid point 12 (8/29) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.750 ( -4.944 4.944 5.865) 9.126 0.799 ( -5.319 5.319 6.512) 9.949 1.045 ( -1.767 1.767 12.475) 12.723 1.161 ( 0.257 -0.257 -1.427) 1.472 1.167 ( 0.844 -0.844 -1.941) 2.279 1.242 ( -0.181 0.181 0.395) 0.470 1.514 ( -4.169 4.169 -0.982) 5.977 1.590 ( -2.174 2.174 -0.678) 3.149 1.620 ( -3.634 3.634 3.249) 6.080 1.666 ( -0.374 0.374 4.832) 4.861 1.670 ( 0.712 -0.712 1.426) 1.745 1.801 ( 3.396 -3.396 1.873) 5.155 2.674 ( 1.573 -1.573 0.726) 2.340 2.784 ( -1.163 1.163 0.614) 1.755 2.823 ( -0.360 0.360 1.495) 1.579 3.346 ( 0.245 -0.245 -0.732) 0.810 3.352 ( 0.230 -0.230 -0.679) 0.753 3.425 ( -0.623 0.623 -0.840) 1.217 3.708 ( -0.240 0.240 -2.134) 2.161 3.747 ( -0.162 0.162 -1.152) 1.175 3.834 ( 0.198 -0.198 1.103) 1.138 6.955 ( 2.210 -2.210 1.855) 3.634 6.989 ( 2.500 -2.500 0.395) 3.557 7.427 ( 0.306 -0.306 -0.697) 0.821 7.449 ( 0.608 -0.608 0.929) 1.266 8.298 ( 0.610 -0.610 -1.078) 1.381 8.447 ( -0.994 0.994 -10.096) 10.193======================= Grid point 13 (9/29) =======================q-point: ( 0.50 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.890 ( -1.861 1.861 3.238) 4.173 0.926 ( 0.065 -0.065 3.480) 3.481 1.074 ( 0.021 -0.021 -2.831) 2.831 1.133 ( 0.119 -0.119 -1.342) 1.352 1.240 ( 1.482 -1.482 4.471) 4.938 1.322 ( -5.915 5.915 5.522) 10.024 1.499 ( 5.078 -5.078 -5.109) 8.813 1.585 ( -3.155 3.155 -2.212) 4.980 1.668 ( -0.457 0.457 -0.552) 0.850 1.699 ( 1.227 -1.227 1.956) 2.615 1.732 ( -2.098 2.098 3.013) 4.229 1.781 ( 2.051 -2.051 2.066) 3.561 2.654 ( 1.143 -1.143 1.612) 2.283 2.816 ( -0.760 0.760 0.819) 1.351 2.829 ( 0.560 -0.560 0.022) 0.793 3.338 ( -0.300 0.300 -0.744) 0.857 3.342 ( -0.083 0.083 -0.742) 0.751 3.430 ( -0.736 0.736 -1.143) 1.546 3.701 ( -0.743 0.743 -0.851) 1.352 3.734 ( 0.646 -0.646 0.325) 0.970 3.839 ( -0.292 0.292 -0.696) 0.809 6.938 ( 1.871 -1.871 0.142) 2.650 6.947 ( 1.157 -1.157 3.462) 3.829 7.416 ( 0.070 -0.070 -0.289) 0.306 7.446 ( 1.117 -1.117 2.212) 2.718 8.280 ( 0.244 -0.244 -0.214) 0.406 8.380 ( -3.057 3.057 -8.317) 9.374======================= Grid point 14 (10/29) =======================q-point: (-0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.864 ( 4.811 -4.811 -2.625) 7.293 0.903 ( 2.682 -2.682 0.524) 3.829 1.082 ( -1.529 1.529 -0.763) 2.293 1.142 ( -1.407 1.407 0.164) 1.997 1.210 ( 6.129 -6.129 -0.591) 8.688 1.282 ( 3.118 -3.118 -1.071) 4.538 1.551 ( -4.797 4.797 2.150) 7.116 1.602 ( -0.108 0.108 -1.822) 1.828 1.654 ( 2.642 -2.642 -1.385) 3.985 1.661 ( -1.212 1.212 -1.231) 2.110 1.719 ( 3.849 -3.849 -0.496) 5.466 1.777 ( 1.051 -1.051 2.023) 2.511 2.658 ( 0.445 -0.445 2.067) 2.161 2.804 ( 0.760 -0.760 -1.307) 1.692 2.834 ( 0.282 -0.282 0.917) 1.000 3.339 ( -0.392 0.392 -0.626) 0.836 3.340 ( -0.606 0.606 -0.635) 1.066 3.432 ( -0.414 0.414 -0.844) 1.027 3.722 ( -1.051 1.051 0.388) 1.536 3.730 ( 0.412 -0.412 1.223) 1.354 3.829 ( -0.259 0.259 -1.961) 1.995 6.910 ( 0.302 -0.302 -0.212) 0.477 6.977 ( 0.398 -0.398 4.353) 4.389 7.420 ( -0.443 0.443 0.199) 0.657 7.448 ( 1.032 -1.032 2.399) 2.808 8.282 ( -0.542 0.542 0.058) 0.769 8.403 ( -5.135 5.135 -4.624) 8.609======================= Grid point 15 (11/29) =======================q-point: (-0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.665 ( 7.142 -7.142 -5.604) 11.551 0.788 ( 6.557 -6.557 -0.706) 9.299 0.934 ( 10.937 -10.937 -1.470) 15.537 1.155 ( -2.522 2.522 -0.807) 3.657 1.187 ( -1.662 1.662 0.624) 2.432 1.260 ( 1.008 -1.008 1.420) 2.012 1.537 ( 3.811 -3.811 -1.140) 5.509 1.561 ( 0.004 -0.004 -4.305) 4.305 1.566 ( 2.571 -2.571 -2.064) 4.181 1.593 ( 4.758 -4.758 -1.416) 6.876 1.733 ( 3.737 -3.737 0.875) 5.357 1.774 ( -4.205 4.205 2.914) 6.622 2.679 ( -0.319 0.319 1.617) 1.678 2.766 ( 0.752 -0.752 -1.711) 2.014 2.819 ( 1.566 -1.566 0.357) 2.244 3.348 ( -0.734 0.734 -0.147) 1.048 3.353 ( -0.819 0.819 -0.118) 1.164 3.430 ( 0.067 -0.067 -0.274) 0.290 3.744 ( -0.200 0.200 1.275) 1.306 3.753 ( -0.880 0.880 0.601) 1.382 3.808 ( -0.069 0.069 -2.036) 2.039 6.922 ( -1.561 1.561 -0.235) 2.220 7.024 ( -0.105 0.105 3.604) 3.607 7.437 ( -0.651 0.651 0.291) 0.965 7.451 ( 0.565 -0.565 1.167) 1.415 8.306 ( -1.202 1.202 0.309) 1.728 8.500 ( -5.752 5.752 -1.614) 8.293======================= Grid point 16 (12/29) =======================q-point: (-0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 94Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.426 ( 8.691 -8.691 0.000) 12.291 0.582 ( 10.002 -10.002 0.000) 14.146 0.639 ( 12.590 -12.590 0.000) 17.805 1.208 ( -2.114 2.114 0.000) 2.989 1.227 ( -1.205 1.205 0.000) 1.705 1.253 ( 0.280 -0.280 0.000) 0.396 1.436 ( 3.470 -3.470 0.000) 4.907 1.459 ( 4.474 -4.474 0.000) 6.327 1.474 ( 3.883 -3.883 0.000) 5.492 1.536 ( 0.216 -0.216 0.000) 0.306 1.639 ( 4.119 -4.119 0.000) 5.825 1.878 ( -2.814 2.814 0.000) 3.980 2.703 ( -0.569 0.569 0.000) 0.805 2.735 ( 0.688 -0.688 0.000) 0.973 2.775 ( 1.998 -1.998 0.000) 2.826 3.367 ( -0.812 0.812 0.000) 1.148 3.373 ( -0.718 0.718 0.000) 1.016 3.424 ( 0.277 -0.277 0.000) 0.392 3.763 ( -0.587 0.587 0.000) 0.830 3.773 ( -0.493 0.493 0.000) 0.697 3.792 ( 0.177 -0.177 0.000) 0.251 6.974 ( -2.633 2.633 0.000) 3.723 7.054 ( -0.258 0.258 0.000) 0.365 7.450 ( 0.026 -0.026 0.000) 0.037 7.452 ( -0.370 0.370 0.000) 0.523 8.339 ( -1.211 1.211 0.000) 1.713 8.620 ( -4.645 4.645 0.000) 6.570======================= Grid point 19 (13/29) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 59Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.586 ( 0.000 -0.000 10.982) 10.982 0.586 ( 0.000 -0.000 10.982) 10.982 1.047 ( 0.000 -0.000 18.157) 18.157 1.199 ( -0.000 0.000 -2.023) 2.023 1.202 ( -0.000 0.000 -2.537) 2.537 1.202 ( -0.000 0.000 -2.537) 2.537 1.380 ( 0.000 -0.000 1.075) 1.075 1.501 ( 0.000 -0.000 0.964) 0.964 1.501 ( 0.000 -0.000 0.964) 0.964 1.659 ( 0.000 -0.000 8.043) 8.043 1.659 ( 0.000 -0.000 8.043) 8.043 1.918 ( -0.000 0.000 -1.843) 1.843 2.750 ( 0.000 -0.000 1.131) 1.131 2.750 ( 0.000 -0.000 1.131) 1.131 2.776 ( 0.000 -0.000 1.901) 1.901 3.362 ( -0.000 0.000 -0.890) 0.890 3.362 ( -0.000 0.000 -0.890) 0.890 3.415 ( -0.000 0.000 -1.072) 1.072 3.701 ( -0.000 0.000 -2.984) 2.984 3.701 ( -0.000 0.000 -2.984) 2.984 3.868 ( 0.000 -0.000 2.781) 2.781 7.066 ( 0.000 -0.000 0.198) 0.198 7.074 ( 0.000 -0.000 3.247) 3.247 7.435 ( -0.000 0.000 -0.650) 0.650 7.435 ( -0.000 0.000 -0.650) 0.650 8.311 ( -0.000 0.000 -3.036) 3.036 8.408 ( -0.000 0.000 -11.886) 11.886======================= Grid point 20 (14/29) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.745 ( -2.668 2.668 8.637) 9.426 0.767 ( -4.197 4.197 8.687) 10.521 1.150 ( 0.551 -0.551 -2.204) 2.338 1.157 ( 0.642 -0.642 -2.926) 3.064 1.173 ( 0.716 -0.716 2.115) 2.345 1.253 ( -0.471 0.471 9.777) 9.800 1.419 ( -2.221 2.221 -0.563) 3.191 1.532 ( -1.628 1.628 -0.265) 2.318 1.557 ( -3.584 3.584 1.609) 5.319 1.742 ( 1.260 -1.260 5.695) 5.968 1.749 ( 0.570 -0.570 7.086) 7.132 1.867 ( 1.616 -1.616 -1.488) 2.728 2.731 ( 1.827 -1.827 1.545) 3.010 2.772 ( -0.664 0.664 1.059) 1.415 2.822 ( -1.061 1.061 1.196) 1.918 3.347 ( 0.428 -0.428 -0.684) 0.913 3.348 ( 0.248 -0.248 -0.817) 0.890 3.397 ( -0.227 0.227 -1.894) 1.921 3.670 ( -0.420 0.420 -2.728) 2.792 3.688 ( -1.704 1.704 -2.815) 3.706 3.884 ( 1.257 -1.257 2.391) 2.979 7.046 ( 1.738 -1.738 0.238) 2.469 7.075 ( 3.733 -3.733 5.570) 7.675 7.425 ( 0.182 -0.182 -0.596) 0.649 7.455 ( -1.370 1.370 1.007) 2.184 8.234 ( -1.941 1.941 -13.129) 13.413 8.313 ( 0.390 -0.390 -3.096) 3.145======================= Grid point 21 (15/29) =======================q-point: ( 0.50 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.894 ( -2.150 2.150 5.793) 6.542 0.940 ( -2.635 2.635 4.703) 6.001 1.092 ( 2.484 -2.484 -1.433) 3.793 1.112 ( 0.129 -0.129 -2.750) 2.756 1.215 ( -4.012 4.012 -0.745) 5.722 1.361 ( 0.823 -0.823 9.052) 9.127 1.470 ( -3.446 3.446 -1.988) 5.264 1.533 ( 1.293 -1.293 -1.689) 2.489 1.683 ( -4.268 4.268 2.045) 6.373 1.692 ( 3.287 -3.287 -1.751) 4.967 1.784 ( 2.170 -2.170 3.898) 4.961 1.850 ( 1.342 -1.342 2.147) 2.866 2.714 ( 1.546 -1.546 2.459) 3.290 2.805 ( -1.034 1.034 1.056) 1.804 2.838 ( 0.205 -0.205 -0.412) 0.504 3.327 ( 0.338 -0.338 -0.893) 1.012 3.333 ( 0.201 -0.201 -0.805) 0.854 3.391 ( -1.025 1.025 -1.522) 2.101 3.663 ( -1.182 1.182 -1.441) 2.206 3.707 ( -1.979 1.979 -1.761) 3.307 3.866 ( 1.968 -1.968 1.210) 3.035 6.995 ( 2.528 -2.528 0.155) 3.579 7.053 ( 3.299 -3.299 5.261) 7.031 7.414 ( 0.171 -0.171 -0.356) 0.430 7.507 ( 0.243 -0.243 4.412) 4.425 8.145 ( -4.889 4.889 -13.686) 15.333 8.283 ( 0.398 -0.398 -0.549) 0.786======================= Grid point 22 (16/29) =======================q-point: (-0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.962 ( 0.969 -0.969 2.214) 2.603 0.975 ( 4.857 -4.857 0.301) 6.875 1.029 ( -1.556 1.556 -0.386) 2.234 1.101 ( -1.533 1.533 -1.135) 2.447 1.299 ( -1.581 1.581 0.805) 2.376 1.373 ( 5.796 -5.796 -0.492) 8.211 1.503 ( -1.326 1.326 4.008) 4.425 1.532 ( -3.218 3.218 -1.443) 4.774 1.612 ( 0.013 -0.013 -3.532) 3.532 1.738 ( 3.786 -3.786 0.909) 5.431 1.783 ( -2.073 2.073 1.120) 3.138 1.810 ( 3.414 -3.414 0.515) 4.855 2.710 ( 1.419 -1.419 2.404) 3.132 2.809 ( 0.921 -0.921 -1.394) 1.908 2.840 ( -0.706 0.706 0.805) 1.282 3.317 ( -0.406 0.406 -0.762) 0.954 3.323 ( -0.167 0.167 -0.571) 0.618 3.404 ( -1.048 1.048 -0.645) 1.616 3.689 ( -1.654 1.654 -0.202) 2.348 3.737 ( -1.475 1.475 -0.053) 2.087 3.823 ( 1.898 -1.898 -0.411) 2.715 6.938 ( 2.066 -2.066 -0.023) 2.921 7.046 ( 1.585 -1.585 3.148) 3.864 7.412 ( -0.217 0.217 -0.040) 0.309 7.527 ( 2.266 -2.266 3.590) 4.812 8.165 ( -7.209 7.209 -7.219) 12.492 8.281 ( -0.531 0.531 0.067) 0.754======================= Grid point 23 (17/29) =======================q-point: (-0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 95Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.817 ( 7.363 -7.363 0.000) 10.412 0.911 ( 3.891 -3.891 0.000) 5.502 1.084 ( -2.657 2.657 0.000) 3.757 1.144 ( -2.096 2.096 0.000) 2.964 1.175 ( 9.436 -9.436 0.000) 13.344 1.302 ( 1.325 -1.325 0.000) 1.874 1.533 ( -0.005 0.005 0.000) 0.006 1.574 ( -0.685 0.685 0.000) 0.969 1.638 ( 4.542 -4.542 0.000) 6.424 1.675 ( -5.107 5.107 0.000) 7.222 1.709 ( 4.928 -4.928 0.000) 6.970 1.802 ( 1.178 -1.178 0.000) 1.665 2.697 ( 0.825 -0.825 0.000) 1.166 2.776 ( 0.944 -0.944 0.000) 1.335 2.848 ( 0.495 -0.495 0.000) 0.701 3.329 ( -0.915 0.915 0.000) 1.294 3.329 ( -0.611 0.611 0.000) 0.863 3.421 ( -0.600 0.600 0.000) 0.849 3.727 ( -1.451 1.451 0.000) 2.052 3.773 ( 1.416 -1.416 0.000) 2.003 3.775 ( -1.128 1.128 0.000) 1.595 6.906 ( 0.421 -0.421 0.000) 0.595 7.045 ( 0.230 -0.230 0.000) 0.326 7.423 ( -0.619 0.619 0.000) 0.876 7.493 ( 1.977 -1.977 0.000) 2.796 8.269 ( -2.774 2.774 0.000) 3.923 8.337 ( -5.588 5.588 0.000) 7.903======================= Grid point 28 (18/29) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.820 ( 0.000 -0.000 8.541) 8.541 0.820 ( 0.000 -0.000 8.541) 8.541 1.121 ( -0.000 0.000 -4.275) 4.275 1.121 ( -0.000 0.000 -4.275) 4.275 1.152 ( -0.000 0.000 -1.655) 1.655 1.403 ( 0.000 -0.000 0.747) 0.747 1.418 ( 0.000 -0.000 12.735) 12.735 1.513 ( 0.000 -0.000 0.322) 0.322 1.513 ( 0.000 -0.000 0.322) 0.322 1.839 ( 0.000 -0.000 5.969) 5.969 1.839 ( 0.000 -0.000 5.969) 5.969 1.842 ( -0.000 0.000 -4.618) 4.618 2.776 ( 0.000 -0.000 0.923) 0.923 2.776 ( 0.000 -0.000 0.923) 0.923 2.817 ( 0.000 -0.000 1.323) 1.323 3.343 ( -0.000 0.000 -0.596) 0.596 3.343 ( -0.000 0.000 -0.596) 0.596 3.372 ( -0.000 0.000 -2.077) 2.077 3.631 ( -0.000 0.000 -2.512) 2.512 3.631 ( -0.000 0.000 -2.512) 2.512 3.928 ( 0.000 -0.000 1.979) 1.979 7.070 ( 0.000 -0.000 0.140) 0.140 7.234 ( 0.000 -0.000 10.256) 10.256 7.422 ( -0.000 0.000 -0.420) 0.420 7.422 ( -0.000 0.000 -0.420) 0.420 8.021 ( -0.000 0.000 -16.497) 16.497 8.299 ( -0.000 0.000 -1.075) 1.075======================= Grid point 29 (19/29) =======================q-point: ( 0.50 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.930 ( -1.129 1.129 6.735) 6.922 0.946 ( -1.898 1.898 5.971) 6.546 1.067 ( -0.236 0.236 -4.676) 4.688 1.086 ( -2.057 2.057 -3.261) 4.369 1.134 ( 0.140 -0.140 -1.580) 1.592 1.404 ( -0.509 0.509 -0.441) 0.844 1.494 ( 1.632 -1.632 4.161) 4.759 1.552 ( 0.259 -0.259 4.663) 4.677 1.588 ( -4.662 4.662 0.741) 6.634 1.739 ( 3.037 -3.037 -4.723) 6.384 1.876 ( 1.607 -1.607 2.917) 3.698 1.895 ( 0.276 -0.276 2.332) 2.364 2.772 ( 0.936 -0.936 1.500) 2.001 2.794 ( -0.717 0.717 0.599) 1.178 2.832 ( -0.071 0.071 -0.257) 0.276 3.333 ( 0.753 -0.753 -0.552) 1.200 3.333 ( 0.353 -0.353 -0.374) 0.623 3.353 ( -0.691 0.691 -1.094) 1.467 3.619 ( -0.961 0.961 -1.245) 1.843 3.634 ( -2.006 2.006 -1.377) 3.153 3.927 ( 1.560 -1.560 1.000) 2.422 7.050 ( 1.703 -1.703 0.081) 2.410 7.227 ( 6.119 -6.119 4.734) 9.863 7.415 ( 0.175 -0.175 -0.215) 0.328 7.544 ( -4.012 4.012 8.218) 9.986 7.857 ( -3.185 3.185 -16.051) 16.671 8.286 ( 0.275 -0.275 -0.427) 0.578======================= Grid point 30 (20/29) =======================q-point: (-0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 94Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.996 ( -0.663 0.663 0.000) 0.937 1.000 ( 0.365 -0.365 0.000) 0.516 1.045 ( -1.804 1.804 0.000) 2.551 1.082 ( 3.040 -3.040 0.000) 4.300 1.194 ( -6.112 6.112 0.000) 8.644 1.443 ( -3.009 3.009 0.000) 4.256 1.475 ( 2.402 -2.402 0.000) 3.398 1.562 ( 1.526 -1.526 0.000) 2.158 1.613 ( 3.554 -3.554 0.000) 5.026 1.709 ( -4.468 4.468 0.000) 6.318 1.833 ( 3.208 -3.208 0.000) 4.536 1.881 ( 1.975 -1.975 0.000) 2.793 2.762 ( 1.192 -1.192 0.000) 1.685 2.817 ( 0.662 -0.662 0.000) 0.936 2.821 ( -1.134 1.134 0.000) 1.604 3.311 ( 0.407 -0.407 0.000) 0.576 3.322 ( 0.309 -0.309 0.000) 0.437 3.372 ( -1.203 1.203 0.000) 1.701 3.645 ( -1.704 1.704 0.000) 2.409 3.682 ( -2.488 2.488 0.000) 3.518 3.882 ( 2.512 -2.512 0.000) 3.553 6.997 ( 2.572 -2.572 0.000) 3.637 7.130 ( 3.923 -3.923 0.000) 5.548 7.410 ( 0.090 -0.090 0.000) 0.127 7.623 ( 2.875 -2.875 0.000) 4.065 7.903 ( -9.415 9.415 0.000) 13.314 8.278 ( 0.116 -0.116 0.000) 0.164======================= Grid point 40 (21/29) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 39Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.995 ( 0.000 -0.000 0.000) 0.000 0.995 ( 0.000 -0.000 0.000) 0.000 0.997 ( -0.000 0.000 -0.000) 0.000 0.997 ( -0.000 0.000 -0.000) 0.000 1.130 ( 0.000 -0.000 0.000) 0.000 1.413 ( 0.000 -0.000 0.000) 0.000 1.518 ( 0.000 -0.000 0.000) 0.000 1.518 ( 0.000 -0.000 0.000) 0.000 1.627 ( 0.000 -0.000 0.000) 0.000 1.728 ( -0.000 0.000 -0.000) 0.000 1.915 ( 0.000 -0.000 0.000) 0.000 1.915 ( 0.000 -0.000 0.000) 0.000 2.788 ( 0.000 -0.000 0.000) 0.000 2.788 ( 0.000 -0.000 0.000) 0.000 2.834 ( 0.000 -0.000 0.000) 0.000 3.336 ( 0.000 -0.000 0.000) 0.000 3.336 ( 0.000 -0.000 0.000) 0.000 3.342 ( 0.000 -0.000 0.000) 0.000 3.598 ( 0.000 -0.000 0.000) 0.000 3.598 ( 0.000 -0.000 0.000) 0.000 3.953 ( 0.000 -0.000 0.000) 0.000 7.072 ( 0.000 -0.000 0.000) 0.000 7.416 ( 0.000 -0.000 0.000) 0.000 7.416 ( 0.000 -0.000 0.000) 0.000 7.475 ( -0.000 0.000 -0.000) 0.000 7.703 ( 0.000 -0.000 0.000) 0.000 8.286 ( 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: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.655 ( 0.000 5.440 9.656) 11.083 0.740 ( 0.000 9.838 6.707) 11.907 1.037 ( 0.000 1.225 15.380) 15.429 1.150 ( -0.000 -2.714 -2.673) 3.809 1.190 ( -0.000 -1.486 -1.744) 2.291 1.247 ( 0.000 2.707 -0.651) 2.784 1.456 ( 0.000 5.097 -0.989) 5.192 1.541 ( 0.000 3.025 2.149) 3.710 1.563 ( 0.000 2.449 1.971) 3.144 1.658 ( 0.000 0.164 8.416) 8.418 1.689 ( 0.000 2.751 1.927) 3.358 1.852 ( -0.000 -4.747 -0.137) 4.749 2.707 ( -0.000 -1.582 0.923) 1.832 2.757 ( 0.000 0.601 1.090) 1.244 2.820 ( 0.000 1.814 1.511) 2.361 3.350 ( -0.000 -0.992 -0.629) 1.175 3.351 ( -0.000 -0.820 -0.939) 1.247 3.418 ( -0.000 0.505 -1.039) 1.156 3.714 ( -0.000 0.966 -3.303) 3.441 3.732 ( 0.000 1.917 -1.755) 2.599 3.838 ( 0.000 -2.401 2.420) 3.409 6.969 ( -0.000 -5.378 1.969) 5.727 7.056 ( -0.000 -0.792 0.686) 1.048 7.441 ( -0.000 -0.298 -0.145) 0.332 7.451 ( 0.000 1.316 0.112) 1.320 8.303 ( -0.000 -0.839 -1.888) 2.066 8.418 ( -0.000 -0.508 -11.431) 11.442======================= Grid point 91 (23/29) =======================q-point: ( 0.50 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.841 ( -1.867 5.287 6.889) 8.883 0.903 ( -0.778 4.755 4.405) 6.528 1.087 ( -0.026 -2.904 -2.180) 3.631 1.141 ( 0.858 -1.507 -1.639) 2.386 1.223 ( -1.712 5.041 7.258) 9.001 1.280 ( 1.248 1.739 3.013) 3.696 1.500 ( -2.569 3.350 -2.711) 5.017 1.580 ( 1.167 0.950 -1.132) 1.883 1.642 ( -1.585 0.003 2.091) 2.623 1.670 ( -0.815 -1.276 -0.789) 1.708 1.753 ( 1.414 0.943 6.437) 6.658 1.819 ( 0.858 -1.590 1.487) 2.340 2.697 ( 1.877 -0.514 1.788) 2.643 2.788 ( -1.322 0.793 1.044) 1.862 2.843 ( 0.452 0.437 0.283) 0.690 3.331 ( -0.187 -0.676 -0.730) 1.012 3.334 ( -0.420 -0.787 -0.716) 1.144 3.411 ( -0.490 0.518 -1.501) 1.662 3.685 ( -0.434 0.769 -3.150) 3.272 3.748 ( 0.306 2.517 -0.400) 2.567 3.829 ( -0.359 -2.963 1.376) 3.286 6.944 ( 0.007 -3.173 2.462) 4.017 7.038 ( 3.313 -0.629 1.759) 3.803 7.432 ( 0.964 -0.410 0.659) 1.238 7.475 ( 0.973 1.387 1.514) 2.272 8.259 ( -3.233 -0.942 -7.655) 8.363 8.302 ( -0.542 -0.681 -5.232) 5.304======================= Grid point 92 (24/29) =======================q-point: (-0.38 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.941 ( 1.822 0.000 1.822) 2.577 0.976 ( 2.386 0.000 2.386) 3.375 1.034 ( -1.218 -0.000 -1.218) 1.723 1.111 ( -0.883 0.000 -0.883) 1.249 1.289 ( 0.397 0.000 0.397) 0.561 1.381 ( 1.686 0.000 1.686) 2.384 1.469 ( 0.918 -0.000 0.918) 1.298 1.574 ( -1.070 -0.000 -1.070) 1.513 1.597 ( -2.395 0.000 -2.395) 3.388 1.749 ( 1.581 0.000 1.581) 2.236 1.765 ( 0.174 0.000 0.174) 0.246 1.813 ( 2.615 -0.000 2.615) 3.698 2.694 ( 2.333 0.000 2.333) 3.299 2.824 ( -0.113 -0.000 -0.113) 0.160 2.829 ( 0.128 0.000 0.128) 0.182 3.324 ( -0.653 0.000 -0.653) 0.924 3.327 ( -0.634 -0.000 -0.634) 0.897 3.408 ( -1.186 0.000 -1.186) 1.677 3.673 ( -1.987 0.000 -1.987) 2.810 3.762 ( 1.455 -0.000 1.455) 2.058 3.818 ( -0.726 0.000 -0.726) 1.026 6.943 ( 0.978 0.000 0.978) 1.383 7.021 ( 3.586 0.000 3.586) 5.072 7.427 ( 1.158 0.000 1.158) 1.637 7.488 ( 2.269 -0.000 2.269) 3.209 8.215 ( -9.217 0.000 -9.217) 13.035 8.277 ( -0.099 0.000 -0.099) 0.140======================= Grid point 100 (25/29) =======================q-point: ( 0.50 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.864 ( 0.000 3.491 7.477) 8.252 0.899 ( 0.000 4.797 6.206) 7.844 1.084 ( -0.000 -2.225 -2.798) 3.575 1.148 ( -0.000 -0.969 -1.599) 1.869 1.169 ( 0.000 4.249 -2.842) 5.111 1.386 ( 0.000 -1.209 10.688) 10.757 1.417 ( 0.000 2.012 -1.811) 2.707 1.568 ( 0.000 2.425 -0.321) 2.446 1.592 ( 0.000 5.212 1.758) 5.501 1.729 ( -0.000 -6.489 -0.764) 6.534 1.840 ( 0.000 0.078 5.947) 5.947 1.851 ( -0.000 -1.413 0.592) 1.532 2.746 ( 0.000 -1.179 2.212) 2.507 2.783 ( 0.000 0.546 0.926) 1.075 2.839 ( 0.000 0.779 -0.041) 0.780 3.332 ( -0.000 -0.819 -0.586) 1.007 3.334 ( -0.000 -0.994 -0.732) 1.235 3.378 ( -0.000 0.946 -1.802) 2.035 3.635 ( -0.000 0.346 -2.834) 2.855 3.690 ( 0.000 4.183 -1.463) 4.432 3.890 ( -0.000 -3.032 1.742) 3.496 7.020 ( -0.000 -4.215 1.051) 4.344 7.122 ( 0.000 -4.063 4.910) 6.373 7.455 ( 0.000 2.640 0.135) 2.643 7.475 ( 0.000 0.886 4.060) 4.156 8.064 ( -0.000 2.415 -15.660) 15.845 8.289 ( -0.000 -0.640 -0.886) 1.093======================= Grid point 101 (26/29) =======================q-point: ( 0.62 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.974 ( 0.195 2.003 4.021) 4.497 0.991 ( -0.363 1.587 2.104) 2.660 1.040 ( -0.706 -1.997 -1.637) 2.677 1.110 ( 2.013 -0.547 -0.634) 2.181 1.222 ( -2.738 5.663 -1.501) 6.467 1.426 ( -0.440 1.343 0.108) 1.417 1.480 ( -1.052 -0.529 4.849) 4.990 1.549 ( 3.644 0.559 -0.741) 3.760 1.619 ( 0.636 -5.613 -2.517) 6.185 1.706 ( -3.621 4.807 1.205) 6.137 1.811 ( 1.674 -3.756 -0.222) 4.118 1.884 ( 1.973 -0.331 2.649) 3.319 2.754 ( 1.882 -0.427 2.401) 3.080 2.811 ( -1.390 0.706 0.667) 1.696 2.829 ( 0.454 -0.349 -1.311) 1.431 3.314 ( 0.097 -0.388 -0.607) 0.727 3.319 ( -0.204 -0.592 -0.368) 0.727 3.378 ( -0.709 0.869 -0.815) 1.387 3.622 ( -2.128 -0.004 -1.598) 2.661 3.737 ( 0.305 5.219 -0.298) 5.237 3.856 ( 0.718 -4.163 0.674) 4.277 6.981 ( 0.850 -2.720 0.531) 2.898 7.109 ( 2.439 -2.308 2.664) 4.286 7.460 ( 4.227 2.884 0.836) 5.185 7.556 ( -0.482 -2.093 5.683) 6.075 7.964 ( -7.167 3.559 -11.567) 14.065 8.276 ( -0.035 -0.367 -0.238) 0.439======================= Grid point 102 (27/29) =======================q-point: (-0.25 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.970 ( 4.438 -4.882 0.000) 6.597 0.980 ( 2.336 -1.776 -0.000) 2.935 1.031 ( -1.579 2.011 -0.000) 2.557 1.107 ( -0.442 2.251 -0.000) 2.294 1.280 ( -2.419 -1.666 0.000) 2.937 1.391 ( 6.593 -2.510 -0.000) 7.055 1.495 ( -2.302 -3.755 0.000) 4.405 1.561 ( -0.253 5.481 -0.000) 5.487 1.581 ( -1.495 1.696 -0.000) 2.261 1.724 ( 2.531 -5.374 0.000) 5.940 1.796 ( -1.819 2.864 -0.000) 3.393 1.848 ( 5.184 -0.749 -0.000) 5.238 2.739 ( 2.411 -0.525 -0.000) 2.468 2.799 ( 0.857 -0.757 -0.000) 1.143 2.842 ( -1.007 0.482 0.000) 1.117 3.313 ( -0.349 0.568 -0.000) 0.667 3.318 ( -0.453 0.194 0.000) 0.492 3.393 ( -1.369 0.134 0.000) 1.375 3.646 ( -3.546 -0.472 0.000) 3.577 3.791 ( 1.038 4.948 -0.000) 5.056 3.798 ( 0.643 -4.307 0.000) 4.355 6.951 ( 1.945 0.155 -0.000) 1.951 7.080 ( 2.638 -0.148 -0.000) 2.642 7.449 ( 3.606 2.268 -0.000) 4.260 7.537 ( 1.489 -3.885 0.000) 4.161 8.065 ( -12.020 3.320 0.000) 12.470 8.278 ( -0.613 0.197 0.000) 0.644======================= Grid point 109 (28/29) =======================q-point: (-0.38 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.003 ( 0.000 0.374 0.000) 0.374 1.003 ( 0.000 0.460 0.000) 0.460 1.007 ( 0.000 0.745 -0.000) 0.745 1.102 ( 0.000 7.523 -0.000) 7.523 1.126 ( -0.000 -0.318 0.000) 0.318 1.391 ( 0.000 0.365 0.000) 0.365 1.551 ( 0.000 2.141 -0.000) 2.141 1.576 ( -0.000 -4.069 0.000) 4.069 1.614 ( 0.000 5.869 0.000) 5.869 1.664 ( -0.000 -4.818 -0.000) 4.818 1.868 ( -0.000 -3.657 0.000) 3.657 1.915 ( 0.000 0.002 0.000) 0.002 2.788 ( 0.000 0.034 0.000) 0.034 2.795 ( 0.000 0.554 0.000) 0.554 2.826 ( -0.000 -0.544 0.000) 0.544 3.321 ( -0.000 -1.083 0.000) 1.083 3.325 ( -0.000 -0.769 0.000) 0.769 3.355 ( 0.000 1.258 0.000) 1.258 3.598 ( -0.000 -0.007 0.000) 0.007 3.671 ( 0.000 5.171 0.000) 5.171 3.912 ( -0.000 -3.273 0.000) 3.273 7.029 ( -0.000 -3.316 0.000) 3.316 7.196 ( -0.000 -6.714 0.000) 6.714 7.457 ( 0.000 3.200 0.000) 3.200 7.659 ( -0.000 -3.462 -0.000) 3.462 7.727 ( 0.000 9.366 0.000) 9.366 8.280 ( -0.000 -0.481 0.000) 0.481======================= Grid point 180 (29/29) =======================q-point: (-0.25 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 46Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.009 ( 0.000 -0.000 0.000) 0.000 1.014 ( -0.000 -0.262 0.000) 0.262 1.014 ( 0.000 0.262 0.000) 0.262 1.121 ( 0.000 -0.000 0.000) 0.000 1.235 ( -0.000 -0.000 -0.000) 0.000 1.459 ( -0.000 -4.811 0.000) 4.811 1.459 ( 0.000 4.811 0.000) 4.811 1.568 ( 0.000 0.000 0.000) 0.000 1.586 ( 0.000 -0.000 0.000) 0.000 1.755 ( -0.000 -5.518 0.000) 5.518 1.755 ( 0.000 5.518 0.000) 5.518 1.915 ( 0.000 -0.000 0.000) 0.000 2.789 ( 0.000 -0.000 0.000) 0.000 2.811 ( -0.000 -0.687 0.000) 0.687 2.811 ( 0.000 0.687 0.000) 0.687 3.310 ( -0.000 -0.237 0.000) 0.237 3.310 ( 0.000 0.237 0.000) 0.237 3.374 ( 0.000 -0.000 0.000) 0.000 3.598 ( 0.000 -0.000 0.000) 0.000 3.805 ( -0.000 -5.424 0.000) 5.424 3.805 ( 0.000 5.424 0.000) 5.424 6.972 ( -0.000 -0.000 0.000) 0.000 7.123 ( 0.000 -0.000 0.000) 0.000 7.556 ( -0.000 -4.691 0.000) 4.691 7.556 ( 0.000 4.691 0.000) 4.691 7.847 ( 0.000 0.000 0.000) 0.000 8.271 ( 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 18.317 18.317 18.317 -0.000 0.000 0.000 3/13824 20.0 4.627 4.627 4.627 -0.000 0.000 0.000 3/13824 30.0 2.508 2.508 2.508 -0.000 0.000 0.000 3/13824 40.0 1.703 1.703 1.703 -0.000 0.000 0.000 3/13824 50.0 1.293 1.293 1.293 -0.000 0.000 0.000 3/13824 60.0 1.049 1.049 1.049 -0.000 0.000 0.000 3/13824 70.0 0.887 0.887 0.887 -0.000 0.000 0.000 3/13824 80.0 0.772 0.772 0.772 -0.000 0.000 0.000 3/13824 90.0 0.686 0.686 0.686 -0.000 0.000 0.000 3/13824 100.0 0.618 0.618 0.618 -0.000 0.000 0.000 3/13824 110.0 0.564 0.564 0.564 -0.000 0.000 0.000 3/13824 120.0 0.519 0.519 0.519 -0.000 0.000 0.000 3/13824 130.0 0.482 0.482 0.482 -0.000 0.000 0.000 3/13824 140.0 0.449 0.449 0.449 -0.000 0.000 0.000 3/13824 150.0 0.421 0.421 0.421 -0.000 0.000 0.000 3/13824 160.0 0.396 0.396 0.396 -0.000 0.000 0.000 3/13824 170.0 0.375 0.375 0.375 -0.000 0.000 0.000 3/13824 180.0 0.355 0.355 0.355 -0.000 0.000 0.000 3/13824 190.0 0.337 0.337 0.337 -0.000 0.000 0.000 3/13824 200.0 0.322 0.322 0.322 -0.000 0.000 0.000 3/13824 210.0 0.307 0.307 0.307 -0.000 0.000 0.000 3/13824 220.0 0.294 0.294 0.294 -0.000 0.000 0.000 3/13824 230.0 0.282 0.282 0.282 -0.000 0.000 0.000 3/13824 240.0 0.271 0.271 0.271 -0.000 0.000 0.000 3/13824 250.0 0.260 0.260 0.260 -0.000 0.000 0.000 3/13824 260.0 0.251 0.251 0.251 -0.000 0.000 0.000 3/13824 270.0 0.242 0.242 0.242 -0.000 0.000 0.000 3/13824 280.0 0.234 0.234 0.234 -0.000 0.000 0.000 3/13824 290.0 0.226 0.226 0.226 -0.000 0.000 0.000 3/13824 300.0 0.219 0.219 0.219 -0.000 0.000 0.000 3/13824 310.0 0.212 0.212 0.212 -0.000 0.000 0.000 3/13824 320.0 0.206 0.206 0.206 -0.000 0.000 0.000 3/13824 330.0 0.200 0.200 0.200 -0.000 0.000 0.000 3/13824 340.0 0.194 0.194 0.194 -0.000 0.000 0.000 3/13824 350.0 0.189 0.189 0.189 -0.000 0.000 0.000 3/13824 360.0 0.184 0.184 0.184 -0.000 0.000 0.000 3/13824 370.0 0.179 0.179 0.179 -0.000 0.000 0.000 3/13824 380.0 0.174 0.174 0.174 -0.000 0.000 0.000 3/13824 390.0 0.170 0.170 0.170 -0.000 0.000 0.000 3/13824 400.0 0.166 0.166 0.166 -0.000 0.000 0.000 3/13824 410.0 0.162 0.162 0.162 -0.000 0.000 0.000 3/13824 420.0 0.158 0.158 0.158 -0.000 0.000 0.000 3/13824 430.0 0.155 0.155 0.155 -0.000 0.000 0.000 3/13824 440.0 0.151 0.151 0.151 -0.000 0.000 0.000 3/13824 450.0 0.148 0.148 0.148 -0.000 0.000 0.000 3/13824 460.0 0.145 0.145 0.145 -0.000 0.000 0.000 3/13824 470.0 0.142 0.142 0.142 -0.000 0.000 0.000 3/13824 480.0 0.139 0.139 0.139 -0.000 0.000 0.000 3/13824 490.0 0.136 0.136 0.136 -0.000 0.000 0.000 3/13824 500.0 0.133 0.133 0.133 -0.000 0.000 0.000 3/13824 510.0 0.131 0.131 0.131 -0.000 0.000 0.000 3/13824 520.0 0.128 0.128 0.128 -0.000 0.000 0.000 3/13824 530.0 0.126 0.126 0.126 -0.000 0.000 0.000 3/13824 540.0 0.124 0.124 0.124 -0.000 0.000 0.000 3/13824 550.0 0.122 0.122 0.122 -0.000 0.000 0.000 3/13824 560.0 0.119 0.119 0.119 -0.000 0.000 0.000 3/13824 570.0 0.117 0.117 0.117 -0.000 0.000 0.000 3/13824 580.0 0.115 0.115 0.115 -0.000 0.000 0.000 3/13824 590.0 0.114 0.114 0.114 -0.000 0.000 0.000 3/13824 600.0 0.112 0.112 0.112 -0.000 0.000 0.000 3/13824 610.0 0.110 0.110 0.110 -0.000 0.000 0.000 3/13824 620.0 0.108 0.108 0.108 -0.000 0.000 0.000 3/13824 630.0 0.106 0.106 0.106 -0.000 0.000 0.000 3/13824 640.0 0.105 0.105 0.105 -0.000 0.000 0.000 3/13824 650.0 0.103 0.103 0.103 -0.000 0.000 0.000 3/13824 660.0 0.102 0.102 0.102 -0.000 0.000 0.000 3/13824 670.0 0.100 0.100 0.100 -0.000 0.000 0.000 3/13824 680.0 0.099 0.099 0.099 -0.000 0.000 0.000 3/13824 690.0 0.097 0.097 0.097 -0.000 0.000 0.000 3/13824 700.0 0.096 0.096 0.096 -0.000 0.000 0.000 3/13824 710.0 0.095 0.095 0.095 -0.000 0.000 0.000 3/13824 720.0 0.093 0.093 0.093 -0.000 0.000 0.000 3/13824 730.0 0.092 0.092 0.092 -0.000 0.000 0.000 3/13824 740.0 0.091 0.091 0.091 -0.000 0.000 0.000 3/13824 750.0 0.090 0.090 0.090 -0.000 0.000 0.000 3/13824 760.0 0.089 0.089 0.089 -0.000 0.000 0.000 3/13824 770.0 0.087 0.087 0.087 -0.000 0.000 0.000 3/13824 780.0 0.086 0.086 0.086 -0.000 0.000 0.000 3/13824 790.0 0.085 0.085 0.085 -0.000 0.000 0.000 3/13824 800.0 0.084 0.084 0.084 -0.000 0.000 0.000 3/13824 810.0 0.083 0.083 0.083 -0.000 0.000 0.000 3/13824 820.0 0.082 0.082 0.082 -0.000 0.000 0.000 3/13824 830.0 0.081 0.081 0.081 -0.000 0.000 0.000 3/13824 840.0 0.080 0.080 0.080 -0.000 0.000 0.000 3/13824 850.0 0.079 0.079 0.079 -0.000 0.000 0.000 3/13824 860.0 0.078 0.078 0.078 -0.000 0.000 0.000 3/13824 870.0 0.077 0.077 0.077 -0.000 0.000 0.000 3/13824 880.0 0.077 0.077 0.077 -0.000 0.000 0.000 3/13824 890.0 0.076 0.076 0.076 -0.000 0.000 0.000 3/13824 900.0 0.075 0.075 0.075 -0.000 0.000 0.000 3/13824 910.0 0.074 0.074 0.074 -0.000 0.000 0.000 3/13824 920.0 0.073 0.073 0.073 -0.000 0.000 0.000 3/13824 930.0 0.073 0.073 0.073 -0.000 0.000 0.000 3/13824 940.0 0.072 0.072 0.072 -0.000 0.000 0.000 3/13824 950.0 0.071 0.071 0.071 -0.000 0.000 0.000 3/13824 960.0 0.070 0.070 0.070 -0.000 0.000 0.000 3/13824 970.0 0.070 0.070 0.070 -0.000 0.000 0.000 3/13824 980.0 0.069 0.069 0.069 -0.000 0.000 0.000 3/13824 990.0 0.068 0.068 0.068 -0.000 0.000 0.000 3/13824 1000.0 0.068 0.068 0.068 -0.000 0.000 0.000 3/13824Thermal conductivity related properties were written into "kappa-m888.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:27:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|