# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/52ac0a14-dee3-4f79-9c6c-1791cb6eb7e6/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 Rb2NaInF6 / Fm-3m (225) / materials id 989578](https://mdr.nims.go.jp/datasets/c9e0676f-651a-4b0e-a89a-6fc7b472bb84) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-09 04:52:33]-------------------------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 4.349255455000000 4.349255455000000 b 4.349255455000000 0.000000000000000 4.349255455000000 c 4.349255455000000 4.349255455000000 0.000000000000000Atomic positions (fractional): *1 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 2 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 *3 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 *4 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 *5 F 0.26035958000000 0.73964042000000 0.73964042000000 18.998 6 F 0.26035958000000 0.26035958000000 0.73964042000000 18.998 7 F 0.73964042000000 0.73964042000000 0.26035958000000 18.998 8 F 0.26035958000000 0.73964042000000 0.26035958000000 18.998 9 F 0.73964042000000 0.26035958000000 0.73964042000000 18.998 10 F 0.73964042000000 0.26035958000000 0.26035958000000 18.998-------------------------------- unit cell ---------------------------------Lattice vectors: a 8.698510910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.698510910000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.698510910000000Atomic positions (fractional): *1 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 1 2 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 2 3 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 1 4 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 2 5 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 1 6 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 2 7 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 1 8 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 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 F 0.73964042000000 0.00000000000000 0.00000000000000 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.76035958000000 18.998 > 6 19 F 0.00000000000000 0.00000000000000 0.73964042000000 18.998 > 7 20 F 0.50000000000000 0.76035958000000 0.00000000000000 18.998 > 8 21 F 0.50000000000000 0.23964042000000 0.00000000000000 18.998 > 9 22 F 0.26035958000000 0.00000000000000 0.00000000000000 18.998 > 10 23 F 0.73964042000000 0.50000000000000 0.50000000000000 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.26035958000000 18.998 > 6 25 F 0.00000000000000 0.50000000000000 0.23964042000000 18.998 > 7 26 F 0.50000000000000 0.26035958000000 0.50000000000000 18.998 > 8 27 F 0.50000000000000 0.73964042000000 0.50000000000000 18.998 > 9 28 F 0.26035958000000 0.50000000000000 0.50000000000000 18.998 > 10 29 F 0.23964042000000 0.00000000000000 0.50000000000000 18.998 > 5 30 F 0.00000000000000 0.00000000000000 0.26035958000000 18.998 > 6 31 F 0.50000000000000 0.00000000000000 0.23964042000000 18.998 > 7 32 F 0.00000000000000 0.76035958000000 0.50000000000000 18.998 > 8 33 F 0.00000000000000 0.23964042000000 0.50000000000000 18.998 > 9 34 F 0.76035958000000 0.00000000000000 0.50000000000000 18.998 > 10 35 F 0.23964042000000 0.50000000000000 0.00000000000000 18.998 > 5 36 F 0.00000000000000 0.50000000000000 0.76035958000000 18.998 > 6 37 F 0.50000000000000 0.50000000000000 0.73964042000000 18.998 > 7 38 F 0.00000000000000 0.26035958000000 0.00000000000000 18.998 > 8 39 F 0.00000000000000 0.73964042000000 0.00000000000000 18.998 > 9 40 F 0.76035958000000 0.50000000000000 0.00000000000000 18.998 > 10-------------------------------- super cell --------------------------------Lattice vectors: a 8.698510910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.698510910000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.698510910000000Atomic positions (fractional): *1 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 1 2 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 2 3 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 1 4 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 2 5 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 1 6 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 2 7 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 1 8 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 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 F 0.73964042000000 0.00000000000000 0.00000000000000 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.76035958000000 18.998 > 6 19 F 0.00000000000000 0.00000000000000 0.73964042000000 18.998 > 7 20 F 0.50000000000000 0.76035958000000 0.00000000000000 18.998 > 8 21 F 0.50000000000000 0.23964042000000 0.00000000000000 18.998 > 9 22 F 0.26035958000000 0.00000000000000 0.00000000000000 18.998 > 10 23 F 0.73964042000000 0.50000000000000 0.50000000000000 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.26035958000000 18.998 > 6 25 F 0.00000000000000 0.50000000000000 0.23964042000000 18.998 > 7 26 F 0.50000000000000 0.26035958000000 0.50000000000000 18.998 > 8 27 F 0.50000000000000 0.73964042000000 0.50000000000000 18.998 > 9 28 F 0.26035958000000 0.50000000000000 0.50000000000000 18.998 > 10 29 F 0.23964042000000 0.00000000000000 0.50000000000000 18.998 > 5 30 F 0.00000000000000 0.00000000000000 0.26035958000000 18.998 > 6 31 F 0.50000000000000 0.00000000000000 0.23964042000000 18.998 > 7 32 F 0.00000000000000 0.76035958000000 0.50000000000000 18.998 > 8 33 F 0.00000000000000 0.23964042000000 0.50000000000000 18.998 > 9 34 F 0.76035958000000 0.00000000000000 0.50000000000000 18.998 > 10 35 F 0.23964042000000 0.50000000000000 0.00000000000000 18.998 > 5 36 F 0.00000000000000 0.50000000000000 0.76035958000000 18.998 > 6 37 F 0.50000000000000 0.50000000000000 0.73964042000000 18.998 > 7 38 F 0.00000000000000 0.26035958000000 0.00000000000000 18.998 > 8 39 F 0.00000000000000 0.73964042000000 0.00000000000000 18.998 > 9 40 F 0.76035958000000 0.50000000000000 0.00000000000000 18.998 > 10----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.1813105 0.0000000 0.0000000 0.0000000 2.1813105 0.0000000 0.0000000 0.0000000 2.1813105-------------------------- Born effective charges -------------------------- 1 Rb 1.2248733 0.0000000 0.0000000 0.0000000 1.2248733 0.0000000 0.0000000 0.0000000 1.2248733 2 Rb 1.2248733 0.0000000 0.0000000 0.0000000 1.2248733 0.0000000 0.0000000 0.0000000 1.2248733 3 Na 1.1523216 0.0000000 0.0000000 0.0000000 1.1523216 0.0000000 0.0000000 0.0000000 1.1523216 4 In 2.7947638 0.0000000 0.0000000 0.0000000 2.7947638 0.0000000 0.0000000 0.0000000 2.7947638 5 F -1.3276154 0.0000000 0.0000000 0.0000000 -0.9354003 0.0000000 0.0000000 0.0000000 -0.9354003 6 F -0.9354003 0.0000000 0.0000000 0.0000000 -0.9354003 0.0000000 0.0000000 0.0000000 -1.3276154 7 F -0.9354003 0.0000000 0.0000000 0.0000000 -0.9354003 0.0000000 0.0000000 0.0000000 -1.3276154 8 F -0.9354003 0.0000000 0.0000000 0.0000000 -1.3276154 0.0000000 0.0000000 0.0000000 -0.9354003 9 F -0.9354003 0.0000000 0.0000000 0.0000000 -1.3276154 0.0000000 0.0000000 0.0000000 -0.9354003 10 F -1.3276154 0.0000000 0.0000000 0.0000000 -0.9354003 0.0000000 0.0000000 0.0000000 -0.9354003----------------------------------------------------------------------------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: 0.012Solver: 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 (xx) 0.00000000 (xx) 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 04:52:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-09 04:52:35]-------------------------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 4.349255455000000 4.349255455000000 b 4.349255455000000 0.000000000000000 4.349255455000000 c 4.349255455000000 4.349255455000000 0.000000000000000Atomic positions (fractional): 1 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 2 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 3 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 4 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 5 F 0.26035958000000 0.73964042000000 0.73964042000000 18.998 6 F 0.26035958000000 0.26035958000000 0.73964042000000 18.998 7 F 0.73964042000000 0.73964042000000 0.26035958000000 18.998 8 F 0.26035958000000 0.73964042000000 0.26035958000000 18.998 9 F 0.73964042000000 0.26035958000000 0.73964042000000 18.998 10 F 0.73964042000000 0.26035958000000 0.26035958000000 18.998-------------------------------- supercell ---------------------------------Lattice vectors: a 8.698510910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.698510910000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.698510910000000Atomic positions (fractional): 1 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 1 2 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 2 3 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 1 4 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 2 5 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 1 6 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 2 7 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 1 8 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 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 F 0.73964042000000 0.00000000000000 0.00000000000000 18.998 > 17 18 F 0.50000000000000 0.00000000000000 0.76035958000000 18.998 > 18 19 F 0.00000000000000 0.00000000000000 0.73964042000000 18.998 > 19 20 F 0.50000000000000 0.76035958000000 0.00000000000000 18.998 > 20 21 F 0.50000000000000 0.23964042000000 0.00000000000000 18.998 > 21 22 F 0.26035958000000 0.00000000000000 0.00000000000000 18.998 > 22 23 F 0.73964042000000 0.50000000000000 0.50000000000000 18.998 > 17 24 F 0.50000000000000 0.50000000000000 0.26035958000000 18.998 > 18 25 F 0.00000000000000 0.50000000000000 0.23964042000000 18.998 > 19 26 F 0.50000000000000 0.26035958000000 0.50000000000000 18.998 > 20 27 F 0.50000000000000 0.73964042000000 0.50000000000000 18.998 > 21 28 F 0.26035958000000 0.50000000000000 0.50000000000000 18.998 > 22 29 F 0.23964042000000 0.00000000000000 0.50000000000000 18.998 > 17 30 F 0.00000000000000 0.00000000000000 0.26035958000000 18.998 > 18 31 F 0.50000000000000 0.00000000000000 0.23964042000000 18.998 > 19 32 F 0.00000000000000 0.76035958000000 0.50000000000000 18.998 > 20 33 F 0.00000000000000 0.23964042000000 0.50000000000000 18.998 > 21 34 F 0.76035958000000 0.00000000000000 0.50000000000000 18.998 > 22 35 F 0.23964042000000 0.50000000000000 0.00000000000000 18.998 > 17 36 F 0.00000000000000 0.50000000000000 0.76035958000000 18.998 > 18 37 F 0.50000000000000 0.50000000000000 0.73964042000000 18.998 > 19 38 F 0.00000000000000 0.26035958000000 0.00000000000000 18.998 > 20 39 F 0.00000000000000 0.73964042000000 0.00000000000000 18.998 > 21 40 F 0.76035958000000 0.50000000000000 0.00000000000000 18.998 > 22----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.1813105 0.0000000 0.0000000 0.0000000 2.1813105 0.0000000 0.0000000 0.0000000 2.1813105-------------------------- Born effective charges -------------------------- 1 Rb 1.2248733 0.0000000 0.0000000 0.0000000 1.2248733 0.0000000 0.0000000 0.0000000 1.2248733 2 Rb 1.2248733 0.0000000 0.0000000 0.0000000 1.2248733 0.0000000 0.0000000 0.0000000 1.2248733 3 Na 1.1523216 0.0000000 0.0000000 0.0000000 1.1523216 0.0000000 0.0000000 0.0000000 1.1523216 4 In 2.7947638 0.0000000 0.0000000 0.0000000 2.7947638 0.0000000 0.0000000 0.0000000 2.7947638 5 F -1.3276154 0.0000000 0.0000000 0.0000000 -0.9354003 0.0000000 0.0000000 0.0000000 -0.9354003 6 F -0.9354003 0.0000000 0.0000000 0.0000000 -0.9354003 0.0000000 0.0000000 0.0000000 -1.3276154 7 F -0.9354003 0.0000000 0.0000000 0.0000000 -0.9354003 0.0000000 0.0000000 0.0000000 -1.3276154 8 F -0.9354003 0.0000000 0.0000000 0.0000000 -1.3276154 0.0000000 0.0000000 0.0000000 -0.9354003 9 F -0.9354003 0.0000000 0.0000000 0.0000000 -1.3276154 0.0000000 0.0000000 0.0000000 -0.9354003 10 F -1.3276154 0.0000000 0.0000000 0.0000000 -0.9354003 0.0000000 0.0000000 0.0000000 -0.9354003----------------------------------------------------------------------------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: 0.00000018 (xxx) 0.00000018 (xxx) 0.00000018 (xxx)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 2026-01-09 04:52:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-09 04:52:37]-------------------------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 4.349255455000000 4.349255455000000 b 4.349255455000000 0.000000000000000 4.349255455000000 c 4.349255455000000 4.349255455000000 0.000000000000000Atomic positions (fractional): 1 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 2 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 3 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 4 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 5 F 0.26035958000000 0.73964042000000 0.73964042000000 18.998 6 F 0.26035958000000 0.26035958000000 0.73964042000000 18.998 7 F 0.73964042000000 0.73964042000000 0.26035958000000 18.998 8 F 0.26035958000000 0.73964042000000 0.26035958000000 18.998 9 F 0.73964042000000 0.26035958000000 0.73964042000000 18.998 10 F 0.73964042000000 0.26035958000000 0.26035958000000 18.998-------------------------------- supercell ---------------------------------Lattice vectors: a 8.698510910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.698510910000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.698510910000000Atomic positions (fractional): 1 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 1 2 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 2 3 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 1 4 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 2 5 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 1 6 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 2 7 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 1 8 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 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 F 0.73964042000000 0.00000000000000 0.00000000000000 18.998 > 17 18 F 0.50000000000000 0.00000000000000 0.76035958000000 18.998 > 18 19 F 0.00000000000000 0.00000000000000 0.73964042000000 18.998 > 19 20 F 0.50000000000000 0.76035958000000 0.00000000000000 18.998 > 20 21 F 0.50000000000000 0.23964042000000 0.00000000000000 18.998 > 21 22 F 0.26035958000000 0.00000000000000 0.00000000000000 18.998 > 22 23 F 0.73964042000000 0.50000000000000 0.50000000000000 18.998 > 17 24 F 0.50000000000000 0.50000000000000 0.26035958000000 18.998 > 18 25 F 0.00000000000000 0.50000000000000 0.23964042000000 18.998 > 19 26 F 0.50000000000000 0.26035958000000 0.50000000000000 18.998 > 20 27 F 0.50000000000000 0.73964042000000 0.50000000000000 18.998 > 21 28 F 0.26035958000000 0.50000000000000 0.50000000000000 18.998 > 22 29 F 0.23964042000000 0.00000000000000 0.50000000000000 18.998 > 17 30 F 0.00000000000000 0.00000000000000 0.26035958000000 18.998 > 18 31 F 0.50000000000000 0.00000000000000 0.23964042000000 18.998 > 19 32 F 0.00000000000000 0.76035958000000 0.50000000000000 18.998 > 20 33 F 0.00000000000000 0.23964042000000 0.50000000000000 18.998 > 21 34 F 0.76035958000000 0.00000000000000 0.50000000000000 18.998 > 22 35 F 0.23964042000000 0.50000000000000 0.00000000000000 18.998 > 17 36 F 0.00000000000000 0.50000000000000 0.76035958000000 18.998 > 18 37 F 0.50000000000000 0.50000000000000 0.73964042000000 18.998 > 19 38 F 0.00000000000000 0.26035958000000 0.00000000000000 18.998 > 20 39 F 0.00000000000000 0.73964042000000 0.00000000000000 18.998 > 21 40 F 0.76035958000000 0.50000000000000 0.00000000000000 18.998 > 22----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 2.1813105 0.0000000 0.0000000 0.0000000 2.1813105 0.0000000 0.0000000 0.0000000 2.1813105-------------------------- Born effective charges -------------------------- 1 Rb 1.2248733 0.0000000 0.0000000 0.0000000 1.2248733 0.0000000 0.0000000 0.0000000 1.2248733 2 Rb 1.2248733 0.0000000 0.0000000 0.0000000 1.2248733 0.0000000 0.0000000 0.0000000 1.2248733 3 Na 1.1523216 0.0000000 0.0000000 0.0000000 1.1523216 0.0000000 0.0000000 0.0000000 1.1523216 4 In 2.7947638 0.0000000 0.0000000 0.0000000 2.7947638 0.0000000 0.0000000 0.0000000 2.7947638 5 F -1.3276154 0.0000000 0.0000000 0.0000000 -0.9354003 0.0000000 0.0000000 0.0000000 -0.9354003 6 F -0.9354003 0.0000000 0.0000000 0.0000000 -0.9354003 0.0000000 0.0000000 0.0000000 -1.3276154 7 F -0.9354003 0.0000000 0.0000000 0.0000000 -0.9354003 0.0000000 0.0000000 0.0000000 -1.3276154 8 F -0.9354003 0.0000000 0.0000000 0.0000000 -1.3276154 0.0000000 0.0000000 0.0000000 -0.9354003 9 F -0.9354003 0.0000000 0.0000000 0.0000000 -1.3276154 0.0000000 0.0000000 0.0000000 -0.9354003 10 F -1.3276154 0.0000000 0.0000000 0.0000000 -0.9354003 0.0000000 0.0000000 0.0000000 -0.9354003----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000018 (xxx) 0.00000018 (xxx) 0.00000018 (xxx)Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 10 10 10 ]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: 0.76, Number of G-points: 307, Lambda: 0.12Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/47) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 47Calculating 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 0.800 ( 0.000 0.000 0.000) 0.000 0.800 ( 0.000 0.000 0.000) 0.000 0.800 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.397 ( 0.000 0.000 0.000) 0.000 2.397 ( 0.000 0.000 0.000) 0.000 2.397 ( 0.000 0.000 0.000) 0.000 3.654 ( 0.000 0.000 0.000) 0.000 3.654 ( 0.000 0.000 0.000) 0.000 3.654 ( 0.000 0.000 0.000) 0.000 5.407 ( 0.000 0.000 0.000) 0.000 5.407 ( 0.000 0.000 0.000) 0.000 5.407 ( 0.000 0.000 0.000) 0.000 6.089 ( 0.000 0.000 0.000) 0.000 6.089 ( 0.000 0.000 0.000) 0.000 6.089 ( 0.000 0.000 0.000) 0.000 6.839 ( 0.000 0.000 0.000) 0.000 6.839 ( 0.000 0.000 0.000) 0.000 6.839 ( 0.000 0.000 0.000) 0.000 11.244 ( 0.000 0.000 0.000) 0.000 11.244 ( 0.000 0.000 0.000) 0.000 13.657 ( 0.000 0.000 0.000) 0.000 13.657 ( 0.000 0.000 0.000) 0.000 13.657 ( 0.000 0.000 0.000) 0.000 14.968 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/47) =======================q-point: ( 0.10 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.494 ( -14.076 14.076 14.076) 24.380 0.494 ( -14.076 14.076 14.076) 24.380 0.765 ( -21.507 21.507 21.507) 37.252 0.977 ( -9.168 9.168 9.168) 15.879 1.015 ( -10.783 10.783 10.783) 18.677 1.015 ( -10.783 10.783 10.783) 18.677 2.192 ( 0.972 -0.972 -0.972) 1.684 2.201 ( 0.510 -0.510 -0.510) 0.883 2.201 ( 0.510 -0.510 -0.510) 0.883 2.421 ( -1.358 1.358 1.358) 2.352 2.421 ( -1.358 1.358 1.358) 2.352 3.115 ( 0.611 -0.611 -0.611) 1.059 3.631 ( 1.320 -1.320 -1.320) 2.286 3.696 ( -2.370 2.370 2.370) 4.105 3.696 ( -2.370 2.370 2.370) 4.105 5.421 ( -0.869 0.869 0.869) 1.505 5.421 ( -0.869 0.869 0.869) 1.505 6.053 ( 2.049 -2.049 -2.049) 3.549 6.053 ( 2.049 -2.049 -2.049) 3.549 6.074 ( 0.955 -0.955 -0.955) 1.654 6.803 ( 2.054 -2.054 -2.054) 3.558 6.803 ( 2.054 -2.054 -2.054) 3.558 6.803 ( -1.180 1.180 1.180) 2.044 7.562 ( -0.273 0.273 0.273) 0.473 11.286 ( -2.357 2.357 2.357) 4.083 11.286 ( -2.357 2.357 2.357) 4.083 13.636 ( 1.171 -1.171 -1.171) 2.028 13.636 ( 1.171 -1.171 -1.171) 2.028 14.855 ( 0.105 -0.105 -0.105) 0.182 14.971 ( -0.098 0.098 0.098) 0.169======================= Grid point 2 (3/47) =======================q-point: ( 0.20 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.956 ( -12.469 12.469 12.469) 21.597 0.956 ( -12.469 12.469 12.469) 21.597 1.352 ( -11.724 11.724 11.724) 20.306 1.437 ( -12.648 12.648 12.648) 21.906 1.437 ( -12.648 12.648 12.648) 21.906 1.456 ( -18.043 18.043 18.043) 31.251 2.151 ( 1.222 -1.222 -1.222) 2.116 2.175 ( 1.036 -1.036 -1.036) 1.794 2.175 ( 1.036 -1.036 -1.036) 1.794 2.487 ( -2.392 2.392 2.392) 4.144 2.487 ( -2.392 2.392 2.392) 4.144 3.093 ( 0.377 -0.377 -0.377) 0.654 3.564 ( 2.556 -2.556 -2.556) 4.427 3.804 ( -3.652 3.652 3.652) 6.325 3.804 ( -3.652 3.652 3.652) 6.325 5.468 ( -1.870 1.870 1.870) 3.238 5.468 ( -1.870 1.870 1.870) 3.238 5.950 ( 3.850 -3.850 -3.850) 6.668 5.950 ( 3.850 -3.850 -3.850) 6.668 6.013 ( 2.666 -2.666 -2.666) 4.618 6.706 ( 3.370 -3.370 -3.370) 5.836 6.706 ( 3.370 -3.370 -3.370) 5.836 6.870 ( -2.708 2.708 2.708) 4.691 7.572 ( -0.293 0.293 0.293) 0.508 11.397 ( -3.893 3.893 3.893) 6.743 11.397 ( -3.893 3.893 3.893) 6.743 13.579 ( 2.058 -2.058 -2.058) 3.565 13.579 ( 2.058 -2.058 -2.058) 3.565 14.853 ( -0.040 0.040 0.040) 0.069 14.972 ( 0.067 -0.067 -0.067) 0.116======================= Grid point 3 (4/47) =======================q-point: ( 0.30 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.340 ( -9.632 9.632 9.632) 16.682 1.340 ( -9.632 9.632 9.632) 16.682 1.745 ( -10.622 10.622 10.622) 18.397 1.844 ( -10.513 10.513 10.513) 18.209 1.844 ( -10.513 10.513 10.513) 18.209 1.968 ( -10.950 10.950 10.950) 18.965 2.119 ( 0.452 -0.452 -0.452) 0.782 2.129 ( 1.580 -1.580 -1.580) 2.736 2.129 ( 1.580 -1.580 -1.580) 2.736 2.577 ( -2.659 2.659 2.659) 4.605 2.577 ( -2.659 2.659 2.659) 4.605 3.113 ( -1.930 1.930 1.930) 3.343 3.459 ( 3.409 -3.409 -3.409) 5.905 3.931 ( -3.433 3.433 3.433) 5.946 3.931 ( -3.433 3.433 3.433) 5.946 5.548 ( -2.575 2.575 2.575) 4.461 5.548 ( -2.575 2.575 2.575) 4.461 5.802 ( 4.403 -4.403 -4.403) 7.626 5.802 ( 4.403 -4.403 -4.403) 7.626 5.895 ( 4.004 -4.004 -4.004) 6.936 6.581 ( 3.761 -3.761 -3.761) 6.514 6.581 ( 3.761 -3.761 -3.761) 6.514 6.982 ( -3.551 3.551 3.551) 6.150 7.578 ( 0.033 -0.033 -0.033) 0.058 11.539 ( -4.062 4.062 4.062) 7.035 11.539 ( -4.062 4.062 4.062) 7.035 13.501 ( 2.318 -2.318 -2.318) 4.015 13.501 ( 2.318 -2.318 -2.318) 4.015 14.860 ( -0.360 0.360 0.360) 0.623 14.964 ( 0.405 -0.405 -0.405) 0.701======================= Grid point 4 (5/47) =======================q-point: ( 0.40 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.611 ( -5.941 5.941 5.941) 10.291 1.611 ( -5.941 5.941 5.941) 10.291 2.055 ( -6.848 6.848 6.848) 11.862 2.064 ( 1.665 -1.665 -1.665) 2.884 2.064 ( 1.665 -1.665 -1.665) 2.884 2.113 ( -0.381 0.381 0.381) 0.660 2.140 ( -5.890 5.890 5.890) 10.203 2.140 ( -5.890 5.890 5.890) 10.203 2.206 ( -3.018 3.018 3.018) 5.227 2.656 ( -1.737 1.737 1.737) 3.008 2.656 ( -1.737 1.737 1.737) 3.008 3.224 ( -3.770 3.770 3.770) 6.529 3.343 ( 2.963 -2.963 -2.963) 5.132 4.028 ( -2.048 2.048 2.048) 3.546 4.028 ( -2.048 2.048 2.048) 3.546 5.602 ( 0.771 -0.771 -0.771) 1.335 5.602 ( 0.771 -0.771 -0.771) 1.335 5.702 ( -0.012 0.012 0.012) 0.020 5.702 ( -0.012 0.012 0.012) 0.020 5.761 ( 3.270 -3.270 -3.270) 5.664 6.461 ( 2.905 -2.905 -2.905) 5.032 6.461 ( 2.905 -2.905 -2.905) 5.032 7.095 ( -2.684 2.684 2.684) 4.649 7.570 ( 0.354 -0.354 -0.354) 0.612 11.659 ( -2.645 2.645 2.645) 4.581 11.659 ( -2.645 2.645 2.645) 4.581 13.430 ( 1.607 -1.607 -1.607) 2.784 13.430 ( 1.607 -1.607 -1.607) 2.784 14.877 ( -0.609 0.609 0.609) 1.054 14.945 ( 0.645 -0.645 -0.645) 1.118======================= Grid point 5 (6/47) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 58Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.724 ( -0.000 0.000 0.000) 0.000 1.724 ( -0.000 0.000 0.000) 0.000 2.022 ( -0.000 0.000 0.000) 0.000 2.022 ( -0.000 0.000 0.000) 0.000 2.123 ( -0.000 0.000 0.000) 0.000 2.181 ( -0.000 0.000 0.000) 0.000 2.246 ( -0.000 0.000 0.000) 0.000 2.248 ( -0.000 0.000 0.000) 0.000 2.248 ( -0.000 0.000 0.000) 0.000 2.687 ( -0.000 0.000 0.000) 0.000 2.687 ( -0.000 0.000 0.000) 0.000 3.285 ( -0.000 0.000 0.000) 0.000 3.302 ( -0.000 0.000 0.000) 0.000 4.064 ( -0.000 0.000 0.000) 0.000 4.064 ( -0.000 0.000 0.000) 0.000 5.566 ( -0.000 0.000 0.000) 0.000 5.566 ( -0.000 0.000 0.000) 0.000 5.700 ( -0.000 0.000 0.000) 0.000 5.727 ( -0.000 0.000 0.000) 0.000 5.727 ( -0.000 0.000 0.000) 0.000 6.405 ( -0.000 0.000 0.000) 0.000 6.405 ( -0.000 0.000 0.000) 0.000 7.146 ( -0.000 0.000 0.000) 0.000 7.562 ( -0.000 0.000 0.000) 0.000 11.707 ( -0.000 0.000 0.000) 0.000 11.707 ( -0.000 0.000 0.000) 0.000 13.401 ( -0.000 0.000 0.000) 0.000 13.401 ( -0.000 0.000 0.000) 0.000 14.893 ( -0.000 0.000 0.000) 0.000 14.929 ( -0.000 0.000 0.000) 0.000======================= Grid point 12 (7/47) =======================q-point: ( 0.10 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.481 ( -0.000 0.000 20.770) 20.770 0.481 ( -0.000 0.000 20.770) 20.770 0.829 ( -0.000 0.000 2.362) 2.362 0.968 ( -0.000 0.000 39.180) 39.180 1.161 ( -0.000 0.000 25.795) 25.795 1.161 ( -0.000 0.000 25.795) 25.795 2.175 ( 0.000 -0.000 -2.964) 2.964 2.202 ( 0.000 -0.000 -0.684) 0.684 2.202 ( 0.000 -0.000 -0.684) 0.684 2.391 ( 0.000 -0.000 -0.536) 0.536 2.391 ( 0.000 -0.000 -0.536) 0.536 3.228 ( -0.000 0.000 8.233) 8.233 3.680 ( -0.000 0.000 2.234) 2.234 3.680 ( -0.000 0.000 2.234) 2.234 3.688 ( -0.000 0.000 2.852) 2.852 5.390 ( 0.000 -0.000 -1.384) 1.384 5.390 ( 0.000 -0.000 -1.384) 1.384 6.006 ( 0.000 -0.000 -6.689) 6.689 6.006 ( 0.000 -0.000 -6.689) 6.689 6.156 ( -0.000 0.000 5.635) 5.635 6.606 ( 0.000 -0.000 -14.941) 14.941 6.890 ( -0.000 0.000 3.883) 3.883 6.890 ( -0.000 0.000 3.883) 3.883 7.581 ( -0.000 0.000 2.579) 2.579 11.243 ( 0.000 -0.000 -0.081) 0.081 11.380 ( -0.000 0.000 11.368) 11.368 13.656 ( 0.000 -0.000 -0.019) 0.019 13.656 ( 0.000 -0.000 -0.019) 0.019 14.789 ( 0.000 -0.000 -5.731) 5.731 14.967 ( 0.000 -0.000 -0.363) 0.363======================= Grid point 13 (8/47) =======================q-point: ( 0.20 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.820 ( -8.761 8.761 16.050) 20.276 0.872 ( -11.167 11.167 16.309) 22.702 1.043 ( -13.759 13.759 2.983) 19.686 1.462 ( -6.282 6.282 30.515) 31.782 1.519 ( -3.581 3.581 26.821) 27.295 1.528 ( -4.311 4.311 26.834) 27.518 2.128 ( 0.378 -0.378 -4.081) 4.116 2.186 ( 0.609 -0.609 -0.943) 1.277 2.191 ( 0.364 -0.364 -0.512) 0.726 2.409 ( -2.217 2.217 -0.788) 3.233 2.433 ( -3.841 3.841 -1.187) 5.560 3.250 ( 5.924 -5.924 9.994) 13.040 3.627 ( 3.894 -3.894 1.048) 5.606 3.741 ( -2.513 2.513 2.906) 4.591 3.807 ( -3.537 3.537 5.594) 7.504 5.392 ( -1.782 1.782 -1.864) 3.135 5.428 ( -3.911 3.911 -1.419) 5.710 5.903 ( 1.224 -1.224 -8.609) 8.782 5.909 ( 0.668 -0.668 -8.832) 8.883 6.178 ( 4.632 -4.632 6.849) 9.477 6.442 ( -3.099 3.099 -19.893) 20.370 6.891 ( 4.109 -4.109 4.544) 7.377 6.938 ( 0.068 -0.068 6.146) 6.147 7.607 ( 1.132 -1.132 4.169) 4.466 11.284 ( -3.548 3.548 -0.121) 5.018 11.521 ( 0.908 -0.908 14.822) 14.878 13.607 ( 3.265 -3.265 -0.505) 4.645 13.636 ( 1.748 -1.748 -0.022) 2.472 14.766 ( -3.718 3.718 -7.101) 8.836 14.961 ( -0.139 0.139 -1.167) 1.184======================= Grid point 14 (9/47) =======================q-point: ( 0.30 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.202 ( -10.005 10.005 11.526) 18.250 1.284 ( -9.342 9.342 12.936) 18.490 1.435 ( -16.397 16.397 2.391) 23.312 1.885 ( -5.304 5.304 19.463) 20.859 1.897 ( -3.746 3.746 22.561) 23.175 1.941 ( -5.775 5.775 20.847) 22.390 2.072 ( 0.021 -0.021 -4.431) 4.431 2.153 ( 1.341 -1.341 -0.811) 2.063 2.178 ( 0.840 -0.840 1.291) 1.754 2.473 ( -3.991 3.991 -0.795) 5.699 2.527 ( -5.271 5.271 -0.669) 7.485 3.221 ( 5.312 -5.312 8.198) 11.120 3.533 ( 4.760 -4.760 0.086) 6.732 3.848 ( -3.660 3.660 2.782) 5.876 3.955 ( -2.781 2.781 6.448) 7.552 5.433 ( -3.798 3.798 -1.966) 5.719 5.511 ( -4.247 4.247 -1.518) 6.195 5.760 ( 2.020 -2.020 -9.149) 9.585 5.781 ( 1.031 -1.031 -8.990) 9.108 6.098 ( 8.455 -8.455 5.745) 13.266 6.304 ( -4.964 4.964 -19.537) 20.760 6.812 ( 7.083 -7.083 4.432) 10.953 7.036 ( -1.012 1.012 8.510) 8.630 7.622 ( 1.968 -1.968 4.617) 5.390 11.394 ( -5.882 5.882 -0.153) 8.320 11.668 ( 1.553 -1.553 14.817) 14.979 13.519 ( 3.214 -3.214 -1.134) 4.685 13.579 ( 3.073 -3.073 -0.014) 4.345 14.780 ( -4.126 4.126 -6.282) 8.574 14.945 ( -0.188 0.188 -2.246) 2.261======================= Grid point 15 (10/47) =======================q-point: ( 0.40 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.521 ( -7.432 7.432 8.162) 13.308 1.584 ( -5.614 5.614 9.025) 12.021 1.817 ( -14.475 14.475 1.113) 20.501 2.011 ( -0.141 0.141 -5.220) 5.224 2.089 ( 1.176 -1.176 -1.509) 2.245 2.123 ( -1.590 1.590 4.917) 5.407 2.192 ( -1.336 1.336 6.711) 6.972 2.192 ( -0.454 0.454 15.380) 15.394 2.237 ( -0.285 0.285 12.559) 12.566 2.567 ( -4.481 4.481 -0.292) 6.344 2.662 ( -4.392 4.392 3.513) 7.136 3.208 ( 0.830 -0.830 2.207) 2.500 3.424 ( 4.835 -4.835 0.979) 6.907 3.960 ( -3.372 3.372 2.040) 5.187 4.062 ( -0.733 0.733 4.478) 4.596 5.521 ( -5.447 5.447 -1.536) 7.855 5.557 ( -2.531 2.531 -4.542) 5.783 5.618 ( 1.415 -1.415 -7.661) 7.918 5.692 ( -0.729 0.729 -5.181) 5.283 5.938 ( 9.525 -9.525 3.481) 13.913 6.236 ( -6.119 6.119 -13.646) 16.159 6.676 ( 8.451 -8.451 3.508) 12.455 7.163 ( -0.423 0.423 9.804) 9.822 7.619 ( 2.650 -2.650 4.084) 5.543 11.535 ( -6.185 6.185 -0.141) 8.747 11.772 ( 2.785 -2.785 11.217) 11.888 13.449 ( 2.175 -2.175 0.269) 3.088 13.501 ( 3.466 -3.466 0.002) 4.901 14.809 ( -4.011 4.011 -5.025) 7.577 14.918 ( -0.187 0.187 -3.236) 3.247======================= Grid point 16 (11/47) =======================q-point: ( 0.50 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.715 ( -2.736 2.736 4.267) 5.760 1.735 ( -0.739 0.739 2.933) 3.113 1.962 ( -1.183 1.183 -4.437) 4.742 2.029 ( 1.170 -1.170 -1.479) 2.220 2.104 ( -8.796 8.796 0.215) 12.441 2.168 ( 0.416 -0.416 3.320) 3.372 2.238 ( 0.312 -0.312 0.573) 0.724 2.284 ( 3.256 -3.256 4.701) 6.580 2.333 ( 2.948 -2.948 7.068) 8.206 2.657 ( -2.914 2.914 0.431) 4.143 2.743 ( 1.842 -1.842 3.564) 4.415 3.230 ( -3.392 3.392 -4.443) 6.539 3.355 ( 3.476 -3.476 4.512) 6.672 4.044 ( -2.091 2.091 1.587) 3.356 4.083 ( 1.277 -1.277 0.278) 1.827 5.540 ( -0.656 0.656 -3.436) 3.559 5.566 ( -1.845 1.845 -1.767) 3.151 5.639 ( -5.684 5.684 -1.241) 8.134 5.654 ( -1.038 1.038 -6.249) 6.419 5.768 ( 6.321 -6.321 0.788) 8.974 6.281 ( -6.889 6.889 -5.158) 11.024 6.518 ( 7.545 -7.545 1.837) 10.827 7.258 ( 2.449 -2.449 9.940) 10.526 7.599 ( 2.323 -2.323 2.890) 4.376 11.657 ( -4.087 4.087 -0.070) 5.780 11.786 ( 4.247 -4.247 5.139) 7.905 13.431 ( 2.412 -2.412 0.011) 3.412 13.434 ( 0.966 -0.966 3.647) 3.895 14.846 ( -3.895 3.895 -4.695) 7.237 14.883 ( -0.148 0.148 -3.088) 3.095======================= Grid point 17 (12/47) =======================q-point: (-0.40 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.662 ( 5.269 -5.269 -4.799) 8.864 1.712 ( 4.608 -4.608 -0.872) 6.575 1.984 ( -3.166 3.166 -2.170) 4.976 2.028 ( -1.377 1.377 0.240) 1.961 2.139 ( 6.992 -6.992 -3.295) 10.422 2.173 ( 2.646 -2.646 2.936) 4.756 2.226 ( 0.879 -0.879 -1.071) 1.640 2.228 ( 0.389 -0.389 -0.935) 1.084 2.254 ( 6.907 -6.907 0.444) 9.778 2.665 ( 4.118 -4.118 -3.851) 6.981 2.698 ( 0.022 -0.022 0.634) 0.635 3.230 ( -0.389 0.389 -3.542) 3.584 3.371 ( 0.901 -0.901 6.674) 6.794 4.019 ( 2.226 -2.226 -3.751) 4.897 4.087 ( 0.614 -0.614 2.308) 2.466 5.545 ( -1.873 1.873 -12.496) 12.774 5.569 ( -2.985 2.985 0.154) 4.224 5.592 ( 1.310 -1.310 0.975) 2.094 5.736 ( -2.841 2.841 0.747) 4.087 5.765 ( -2.324 2.324 5.746) 6.620 6.397 ( 2.957 -2.957 -0.668) 4.235 6.407 ( -6.910 6.910 -1.629) 9.907 7.263 ( 6.664 -6.664 9.119) 13.114 7.590 ( 0.828 -0.828 1.874) 2.210 11.701 ( 5.139 -5.139 -0.381) 7.277 11.707 ( -0.087 0.087 0.021) 0.124 13.401 ( 0.008 -0.008 0.009) 0.015 13.482 ( 0.235 -0.235 6.576) 6.585 14.840 ( -1.463 1.463 -5.687) 6.052 14.894 ( -2.362 2.362 -1.330) 3.595======================= Grid point 18 (13/47) =======================q-point: (-0.30 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.414 ( 9.111 -9.111 -8.980) 15.706 1.521 ( 9.480 -9.480 -2.977) 13.734 1.839 ( 10.659 -10.659 -8.459) 17.286 1.962 ( 8.803 -8.803 -5.653) 13.673 2.050 ( 0.475 -0.475 -0.867) 1.097 2.089 ( 1.479 -1.479 0.859) 2.260 2.114 ( 5.994 -5.994 -0.394) 8.485 2.119 ( 6.940 -6.940 -3.770) 10.514 2.186 ( 1.638 -1.638 3.063) 3.840 2.512 ( 1.939 -1.939 -8.240) 8.684 2.669 ( 2.921 -2.921 0.517) 4.164 3.187 ( 2.515 -2.515 1.685) 3.936 3.453 ( -1.473 1.473 5.655) 6.026 3.909 ( 2.427 -2.427 -5.572) 6.545 4.054 ( 4.516 -4.516 2.007) 6.695 5.437 ( -1.319 1.319 -10.605) 10.767 5.618 ( 0.486 -0.486 0.263) 0.736 5.637 ( -4.834 4.834 -1.118) 6.927 5.816 ( -2.622 2.622 4.601) 5.910 5.914 ( -2.821 2.821 7.583) 8.568 6.385 ( -3.856 3.856 -3.138) 6.292 6.542 ( -6.268 6.268 -1.892) 9.063 7.180 ( 8.606 -8.606 7.990) 14.560 7.595 ( 0.480 -0.480 1.126) 1.315 11.559 ( 5.130 -5.130 -3.000) 7.851 11.661 ( 3.958 -3.958 0.070) 5.598 13.431 ( -2.409 2.409 0.005) 3.407 13.561 ( 0.074 -0.074 7.081) 7.082 14.813 ( -1.581 1.581 -4.866) 5.355 14.931 ( -1.839 1.839 -0.909) 2.755======================= Grid point 19 (14/47) =======================q-point: (-0.20 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.054 ( 12.217 -12.217 -9.780) 19.854 1.220 ( 13.572 -13.572 -2.880) 19.409 1.472 ( 12.442 -12.442 -7.593) 19.163 1.605 ( 14.425 -14.425 -5.621) 21.160 1.761 ( 17.377 -17.377 -5.324) 25.144 1.802 ( 15.899 -15.899 -0.406) 22.488 2.099 ( -2.611 2.611 -0.544) 3.732 2.148 ( -1.676 1.676 0.418) 2.407 2.194 ( 0.345 -0.345 1.685) 1.755 2.413 ( -0.114 0.114 -5.470) 5.472 2.587 ( 4.285 -4.285 0.245) 6.064 3.167 ( 2.126 -2.126 3.740) 4.799 3.552 ( -2.109 2.109 3.784) 4.818 3.790 ( 2.444 -2.444 -4.826) 5.936 3.937 ( 6.476 -6.476 0.560) 9.175 5.374 ( -1.717 1.717 -6.180) 6.640 5.561 ( 3.712 -3.712 0.291) 5.257 5.769 ( -7.278 7.278 -1.232) 10.366 5.947 ( -3.403 3.403 3.955) 6.229 6.039 ( -1.609 1.609 4.658) 5.184 6.487 ( -7.586 7.586 -2.783) 11.084 6.647 ( -4.904 4.904 -2.169) 7.266 7.069 ( 7.745 -7.745 5.935) 12.457 7.590 ( 0.729 -0.729 0.412) 1.111 11.415 ( 4.350 -4.350 -2.518) 6.648 11.541 ( 6.142 -6.142 0.052) 8.687 13.501 ( -3.478 3.478 0.004) 4.919 13.630 ( 0.119 -0.119 4.814) 4.817 14.804 ( -1.724 1.724 -3.233) 4.049 14.956 ( -0.993 0.993 -0.403) 1.460======================= Grid point 20 (15/47) =======================q-point: (-0.10 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.673 ( 14.319 -14.319 -0.000) 20.250 0.847 ( 16.936 -16.936 -0.000) 23.951 1.134 ( 11.984 -11.984 -0.000) 16.948 1.223 ( 14.631 -14.631 -0.000) 20.691 1.240 ( 23.995 -23.995 -0.000) 33.934 1.397 ( 18.380 -18.380 -0.000) 25.993 2.154 ( -2.250 2.250 0.000) 3.182 2.183 ( -1.151 1.151 0.000) 1.628 2.202 ( -0.148 0.148 0.000) 0.209 2.387 ( -0.369 0.369 0.000) 0.522 2.492 ( 3.796 -3.796 -0.000) 5.369 3.156 ( 1.276 -1.276 -0.000) 1.805 3.621 ( -1.541 1.541 0.000) 2.179 3.704 ( 2.050 -2.050 -0.000) 2.899 3.794 ( 5.650 -5.650 -0.000) 7.990 5.374 ( -1.375 1.375 0.000) 1.945 5.481 ( 3.152 -3.152 -0.000) 4.458 5.924 ( -6.506 6.506 0.000) 9.201 6.037 ( -2.285 2.285 0.000) 3.232 6.088 ( -0.414 0.414 0.000) 0.585 6.649 ( -7.371 7.371 0.000) 10.424 6.722 ( -2.939 2.939 0.000) 4.156 6.958 ( 5.217 -5.217 -0.000) 7.378 7.575 ( 0.711 -0.711 -0.000) 1.005 11.313 ( 3.012 -3.012 -0.000) 4.259 11.398 ( 5.893 -5.893 -0.000) 8.334 13.579 ( -3.084 3.084 0.000) 4.362 13.657 ( 0.058 -0.058 -0.000) 0.082 14.821 ( -1.430 1.430 0.000) 2.023 14.968 ( -0.279 0.279 0.000) 0.394======================= Grid point 23 (16/47) =======================q-point: ( 0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.899 ( -0.000 0.000 3.522) 3.522 0.939 ( -0.000 0.000 18.769) 18.769 0.939 ( -0.000 0.000 18.769) 18.769 1.756 ( -0.000 0.000 29.014) 29.014 1.804 ( -0.000 0.000 27.721) 27.721 1.804 ( -0.000 0.000 27.721) 27.721 2.080 ( 0.000 -0.000 -5.098) 5.098 2.183 ( 0.000 -0.000 -0.564) 0.564 2.183 ( 0.000 -0.000 -0.564) 0.564 2.372 ( 0.000 -0.000 -1.163) 1.163 2.372 ( 0.000 -0.000 -1.163) 1.163 3.440 ( -0.000 0.000 8.023) 8.023 3.754 ( -0.000 0.000 4.166) 4.166 3.754 ( -0.000 0.000 4.166) 4.166 3.775 ( -0.000 0.000 4.494) 4.494 5.346 ( 0.000 -0.000 -2.358) 2.358 5.346 ( 0.000 -0.000 -2.358) 2.358 5.810 ( 0.000 -0.000 -9.839) 9.839 5.810 ( 0.000 -0.000 -9.839) 9.839 6.162 ( 0.000 -0.000 -21.539) 21.539 6.330 ( -0.000 0.000 8.962) 8.962 6.990 ( -0.000 0.000 4.349) 4.349 6.990 ( -0.000 0.000 4.349) 4.349 7.694 ( -0.000 0.000 7.387) 7.387 11.241 ( 0.000 -0.000 -0.132) 0.132 11.734 ( -0.000 0.000 18.660) 18.660 13.656 ( 0.000 -0.000 -0.027) 0.027 13.656 ( 0.000 -0.000 -0.027) 0.027 14.602 ( 0.000 -0.000 -10.423) 10.423 14.941 ( 0.000 -0.000 -2.064) 2.064======================= Grid point 24 (17/47) =======================q-point: ( 0.30 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.079 ( -10.672 10.672 4.127) 15.647 1.224 ( -6.716 6.716 14.383) 17.236 1.241 ( -7.305 7.305 15.361) 18.511 2.014 ( 0.248 -0.248 -4.821) 4.834 2.049 ( -0.238 0.238 17.233) 17.237 2.081 ( -0.642 0.642 11.184) 11.221 2.111 ( -2.097 2.097 16.475) 16.739 2.209 ( 0.472 -0.472 12.479) 12.497 2.222 ( -0.508 0.508 11.479) 11.501 2.384 ( -2.404 2.404 -1.352) 3.659 2.398 ( -3.651 3.651 -1.565) 5.396 3.436 ( 5.374 -5.374 3.384) 8.319 3.679 ( 6.028 -6.028 3.454) 9.199 3.828 ( -1.808 1.808 4.599) 5.262 3.940 ( -4.620 4.620 5.646) 8.636 5.340 ( -1.946 1.946 -2.525) 3.735 5.370 ( -4.058 4.058 -3.510) 6.728 5.682 ( 0.892 -0.892 -10.144) 10.222 5.687 ( 0.376 -0.376 -9.937) 9.952 5.971 ( -3.975 3.975 -18.752) 19.576 6.355 ( 6.503 -6.503 8.006) 12.194 6.990 ( 4.035 -4.035 3.836) 6.875 7.073 ( -2.587 2.587 5.377) 6.504 7.762 ( 2.443 -2.443 9.186) 9.814 11.281 ( -3.533 3.533 -0.146) 4.999 11.926 ( 2.838 -2.838 19.517) 19.925 13.603 ( 3.812 -3.812 0.100) 5.392 13.635 ( 1.741 -1.741 -0.021) 2.462 14.548 ( -5.829 5.829 -11.534) 14.176 14.912 ( -0.057 0.057 -3.053) 3.054======================= Grid point 25 (18/47) =======================q-point: ( 0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.412 ( -12.448 12.448 4.731) 18.229 1.541 ( -9.131 9.131 8.255) 15.326 1.558 ( -6.217 6.217 10.691) 13.842 1.950 ( 0.023 -0.023 -5.208) 5.208 2.092 ( 0.749 -0.749 -1.971) 2.238 2.139 ( -0.968 0.968 1.611) 2.114 2.278 ( 0.749 -0.749 9.421) 9.481 2.404 ( 1.587 -1.587 16.400) 16.553 2.420 ( 0.884 -0.884 16.138) 16.186 2.455 ( -4.311 4.311 0.724) 6.140 2.538 ( -7.680 7.680 3.902) 11.540 3.300 ( 5.946 -5.946 -3.256) 9.017 3.582 ( 5.967 -5.967 4.598) 9.610 3.930 ( -2.318 2.318 4.277) 5.389 4.080 ( -2.176 2.176 3.958) 5.014 5.381 ( -4.163 4.163 -2.444) 6.375 5.412 ( -3.999 3.999 -5.782) 8.088 5.551 ( 0.694 -0.694 -8.573) 8.629 5.593 ( -1.148 1.148 -7.460) 7.634 5.920 ( -7.128 7.128 -12.388) 15.971 6.229 ( 10.446 -10.446 5.246) 15.677 6.898 ( 7.190 -7.190 3.010) 10.604 7.220 ( -3.458 3.458 7.072) 8.598 7.789 ( 4.596 -4.596 9.398) 11.427 11.391 ( -5.881 5.881 -0.143) 8.318 12.034 ( 5.903 -5.903 15.964) 18.015 13.526 ( 3.125 -3.125 1.938) 4.826 13.578 ( 3.060 -3.060 -0.006) 4.328 14.577 ( -7.514 7.514 -11.039) 15.322 14.875 ( -0.137 0.137 -3.644) 3.649======================= Grid point 26 (19/47) =======================q-point: ( 0.50 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.695 ( -5.493 5.493 6.515) 10.139 1.747 ( -2.088 2.088 4.864) 5.690 1.842 ( -12.346 12.346 1.286) 17.507 1.895 ( -0.243 0.243 -4.360) 4.373 2.039 ( 1.360 -1.360 -2.521) 3.171 2.186 ( -1.278 1.278 2.208) 2.853 2.307 ( 2.596 -2.596 3.961) 5.401 2.466 ( 5.225 -5.225 7.327) 10.406 2.514 ( 4.233 -4.233 9.030) 10.834 2.569 ( -4.424 4.424 0.573) 6.283 2.765 ( -5.700 5.700 4.482) 9.223 3.116 ( 2.349 -2.349 -9.412) 9.981 3.530 ( 4.906 -4.906 8.295) 10.814 4.028 ( -1.967 1.967 4.284) 5.108 4.114 ( 1.099 -1.099 -0.450) 1.618 5.417 ( -3.213 3.213 -9.475) 10.508 5.448 ( -3.028 3.028 -4.935) 6.534 5.500 ( -4.084 4.084 -1.974) 6.104 5.582 ( -2.887 2.887 -0.444) 4.106 5.955 ( 1.517 -1.517 -3.947) 4.493 6.065 ( 0.679 -0.679 -0.635) 1.151 6.738 ( 8.941 -8.941 1.929) 12.790 7.373 ( -2.201 2.201 7.595) 8.208 7.764 ( 6.234 -6.234 7.793) 11.767 11.533 ( -6.220 6.220 -0.100) 8.797 12.013 ( 8.215 -8.215 8.866) 14.615 13.501 ( 3.456 -3.456 0.009) 4.888 13.520 ( 1.413 -1.413 5.886) 6.216 14.627 ( -7.259 7.259 -10.297) 14.539 14.841 ( -0.478 0.478 -3.117) 3.190======================= Grid point 27 (20/47) =======================q-point: (-0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.732 ( 4.038 -4.038 -2.381) 6.187 1.797 ( 1.751 -1.751 2.619) 3.605 1.900 ( -2.413 2.413 -1.010) 3.559 2.000 ( -0.671 0.671 -0.996) 1.376 2.103 ( -8.857 8.857 -0.133) 12.526 2.237 ( -0.350 0.350 2.578) 2.625 2.276 ( 3.128 -3.128 2.927) 5.304 2.330 ( 9.605 -9.605 0.229) 13.586 2.432 ( 7.166 -7.166 0.820) 10.167 2.666 ( -3.228 3.228 0.197) 4.569 2.745 ( 6.744 -6.744 -4.196) 10.419 3.110 ( -6.725 6.725 -2.881) 9.938 3.531 ( 4.389 -4.389 9.469) 11.322 4.035 ( 2.806 -2.806 -4.285) 5.841 4.118 ( -1.112 1.112 4.667) 4.924 5.348 ( -2.295 2.295 -11.745) 12.185 5.476 ( -3.925 3.925 -1.862) 5.855 5.621 ( -6.124 6.124 -0.449) 8.672 5.682 ( 0.815 -0.815 4.443) 4.590 5.799 ( 3.315 -3.315 2.132) 5.150 6.174 ( -8.973 8.973 -4.976) 13.630 6.546 ( 8.662 -8.662 0.715) 12.271 7.482 ( 0.828 -0.828 7.862) 7.949 7.684 ( 6.225 -6.225 3.898) 9.628 11.656 ( -4.149 4.149 -0.032) 5.868 11.877 ( 8.787 -8.787 2.638) 12.703 13.431 ( 2.413 -2.413 0.012) 3.412 13.580 ( 0.731 -0.731 7.944) 8.011 14.665 ( -5.699 5.699 -9.066) 12.130 14.836 ( -1.559 1.559 -1.536) 2.687======================= Grid point 28 (21/47) =======================q-point: (-0.30 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.550 ( 8.491 -8.491 -3.598) 12.536 1.694 ( 7.098 -7.098 -0.462) 10.049 1.944 ( -2.264 2.264 -1.029) 3.363 2.014 ( 4.451 -4.451 -1.191) 6.406 2.086 ( 5.356 -5.356 -0.671) 7.604 2.214 ( -0.162 0.162 -0.305) 0.381 2.217 ( 5.644 -5.644 0.238) 7.985 2.226 ( 6.454 -6.454 1.259) 9.214 2.265 ( 3.217 -3.217 0.532) 4.581 2.514 ( 6.141 -6.141 -6.067) 10.594 2.708 ( -0.118 0.118 0.248) 0.298 3.211 ( -2.266 2.266 0.718) 3.284 3.533 ( 2.850 -2.850 5.624) 6.919 3.916 ( 2.862 -2.862 -4.052) 5.727 4.161 ( 1.838 -1.838 2.957) 3.937 5.282 ( -2.184 2.184 -7.666) 8.265 5.571 ( -4.263 4.263 0.045) 6.029 5.603 ( 2.552 -2.552 0.105) 3.611 5.754 ( -5.330 5.330 0.531) 7.556 5.914 ( -3.729 3.729 5.226) 7.425 6.329 ( -8.779 8.779 -3.628) 12.935 6.382 ( 5.064 -5.064 -0.439) 7.176 7.473 ( 8.443 -8.443 6.980) 13.831 7.611 ( 0.629 -0.629 -0.553) 1.047 11.693 ( 7.933 -7.933 -0.225) 11.222 11.707 ( -0.140 0.140 0.013) 0.199 13.401 ( 0.013 -0.013 0.006) 0.020 13.647 ( 0.645 -0.645 5.590) 5.664 14.688 ( -3.827 3.827 -5.284) 7.564 14.872 ( -2.359 2.359 -0.571) 3.385======================= Grid point 29 (22/47) =======================q-point: (-0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 171Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.285 ( 11.806 -11.806 -0.000) 16.696 1.486 ( 10.581 -10.581 -0.000) 14.964 1.733 ( 13.174 -13.174 -0.000) 18.631 1.896 ( 10.773 -10.773 -0.000) 15.235 2.049 ( 0.370 -0.370 -0.000) 0.523 2.063 ( 10.682 -10.682 -0.000) 15.106 2.101 ( 9.550 -9.550 -0.000) 13.506 2.108 ( -2.003 2.003 0.000) 2.832 2.225 ( 1.474 -1.474 -0.000) 2.084 2.393 ( 1.491 -1.491 -0.000) 2.108 2.676 ( 2.951 -2.951 -0.000) 4.173 3.228 ( 1.054 -1.054 -0.000) 1.491 3.540 ( -0.668 0.668 0.000) 0.945 3.824 ( 2.911 -2.911 -0.000) 4.117 4.088 ( 5.619 -5.619 -0.000) 7.946 5.288 ( -2.236 2.236 0.000) 3.162 5.620 ( 0.557 -0.557 -0.000) 0.787 5.624 ( -4.127 4.127 0.000) 5.837 5.877 ( -4.673 4.673 0.000) 6.609 6.020 ( -2.643 2.643 0.000) 3.738 6.343 ( -2.538 2.538 0.000) 3.589 6.493 ( -7.145 7.145 0.000) 10.105 7.300 ( 9.124 -9.124 -0.000) 12.903 7.606 ( 0.345 -0.345 -0.000) 0.487 11.525 ( 6.305 -6.305 -0.000) 8.916 11.662 ( 3.938 -3.938 -0.000) 5.569 13.431 ( -2.409 2.409 0.000) 3.406 13.667 ( 0.457 -0.457 -0.000) 0.647 14.731 ( -2.625 2.625 0.000) 3.712 14.920 ( -1.912 1.912 0.000) 2.704======================= Grid point 34 (23/47) =======================q-point: ( 0.30 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.979 ( -0.000 0.000 3.234) 3.234 1.335 ( -0.000 0.000 15.554) 15.554 1.335 ( -0.000 0.000 15.554) 15.554 1.954 ( 0.000 -0.000 -5.535) 5.535 2.104 ( 0.000 -0.000 -1.600) 1.600 2.104 ( 0.000 -0.000 -1.600) 1.600 2.305 ( -0.000 0.000 19.111) 19.111 2.338 ( 0.000 -0.000 -1.645) 1.645 2.338 ( 0.000 -0.000 -1.645) 1.645 2.449 ( -0.000 0.000 22.624) 22.624 2.449 ( -0.000 0.000 22.624) 22.624 3.488 ( 0.000 -0.000 -5.399) 5.399 3.867 ( -0.000 0.000 5.561) 5.561 3.867 ( -0.000 0.000 5.561) 5.561 3.881 ( -0.000 0.000 4.356) 4.356 5.288 ( 0.000 -0.000 -2.596) 2.596 5.288 ( 0.000 -0.000 -2.596) 2.596 5.572 ( 0.000 -0.000 -10.467) 10.467 5.572 ( 0.000 -0.000 -10.467) 10.467 5.728 ( 0.000 -0.000 -14.162) 14.162 6.541 ( -0.000 0.000 8.789) 8.789 7.077 ( -0.000 0.000 3.086) 3.086 7.077 ( -0.000 0.000 3.086) 3.086 7.911 ( -0.000 0.000 10.935) 10.935 11.237 ( 0.000 -0.000 -0.132) 0.132 12.204 ( -0.000 0.000 21.483) 21.483 13.655 ( 0.000 -0.000 -0.021) 0.021 13.655 ( 0.000 -0.000 -0.021) 0.021 14.319 ( 0.000 -0.000 -13.911) 13.911 14.872 ( 0.000 -0.000 -3.790) 3.790======================= Grid point 35 (24/47) =======================q-point: ( 0.40 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.147 ( -10.692 10.692 2.238) 15.286 1.544 ( -3.360 3.360 12.616) 13.481 1.562 ( -4.479 4.479 12.328) 13.860 1.893 ( 0.007 -0.007 -4.784) 4.784 2.074 ( 0.112 -0.112 -3.055) 3.059 2.098 ( -1.868 1.868 -2.340) 3.529 2.346 ( -2.027 2.027 -0.787) 2.972 2.349 ( -2.689 2.689 -1.586) 4.120 2.493 ( 0.103 -0.103 13.035) 13.035 2.666 ( 2.144 -2.144 17.546) 17.806 2.674 ( 1.458 -1.458 17.590) 17.710 3.338 ( 3.838 -3.838 -11.141) 12.393 3.789 ( 6.207 -6.207 6.151) 10.719 3.949 ( -1.236 1.236 5.743) 6.003 4.048 ( -4.135 4.135 3.221) 6.676 5.282 ( -2.046 2.046 -2.339) 3.720 5.283 ( -2.003 2.003 -3.613) 4.591 5.455 ( -0.019 0.019 -9.118) 9.118 5.472 ( -1.433 1.433 -8.421) 8.661 5.655 ( -4.698 4.698 -8.388) 10.701 6.521 ( 8.656 -8.656 5.955) 13.613 7.061 ( 4.051 -4.051 2.264) 6.160 7.179 ( -4.947 4.947 3.745) 7.936 8.001 ( 3.089 -3.089 10.564) 11.432 11.278 ( -3.524 3.524 -0.116) 4.985 12.379 ( 5.849 -5.849 18.845) 20.580 13.617 ( 2.584 -2.584 1.430) 3.924 13.635 ( 1.733 -1.733 -0.012) 2.451 14.249 ( -7.310 7.310 -14.089) 17.476 14.828 ( -0.123 0.123 -3.912) 3.916======================= Grid point 36 (25/47) =======================q-point: ( 0.50 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.467 ( -14.459 14.459 1.207) 20.483 1.749 ( -3.452 3.452 8.411) 9.726 1.759 ( -2.288 2.288 6.366) 7.141 1.846 ( -0.117 0.117 -3.385) 3.389 2.029 ( 0.562 -0.562 -3.410) 3.501 2.146 ( -3.533 3.533 -0.224) 5.002 2.398 ( -0.695 0.695 2.672) 2.847 2.427 ( -5.201 5.201 -0.824) 7.401 2.625 ( -3.046 3.046 5.689) 7.135 2.721 ( 6.412 -6.412 8.434) 12.383 2.750 ( 4.371 -4.371 6.711) 9.124 3.105 ( 4.744 -4.744 -10.008) 12.049 3.752 ( 4.900 -4.900 9.742) 11.955 4.048 ( -1.591 1.591 5.634) 6.067 4.110 ( -0.333 0.333 -1.922) 1.979 5.262 ( -1.214 1.214 -7.427) 7.623 5.327 ( -3.491 3.491 -2.062) 5.350 5.388 ( -2.248 2.248 -5.099) 6.009 5.489 ( -5.107 5.107 -0.174) 7.224 5.722 ( -7.483 7.483 -6.100) 12.215 6.325 ( 11.951 -11.951 2.882) 17.145 6.949 ( 7.327 -7.327 1.400) 10.456 7.348 ( -5.240 5.240 3.919) 8.383 8.007 ( 5.858 -5.858 8.179) 11.641 11.388 ( -5.886 5.886 -0.084) 8.324 12.349 ( 10.959 -10.959 10.370) 18.648 13.578 ( 3.049 -3.049 0.000) 4.312 13.621 ( 0.952 -0.952 6.415) 6.555 14.294 ( -9.594 9.594 -12.788) 18.644 14.793 ( -0.476 0.476 -3.006) 3.081======================= Grid point 37 (26/47) =======================q-point: (-0.40 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.782 ( 1.940 -1.940 -1.042) 2.935 1.794 ( -10.432 10.432 1.769) 14.859 1.853 ( -1.397 1.397 0.498) 2.037 1.893 ( -4.072 4.072 3.384) 6.679 1.974 ( 0.414 -0.414 -3.230) 3.283 2.232 ( -2.771 2.771 1.490) 4.193 2.403 ( 3.830 -3.830 4.493) 7.037 2.549 ( -2.445 2.445 1.217) 3.666 2.580 ( 7.147 -7.147 -3.586) 10.725 2.586 ( 6.800 -6.800 0.438) 9.626 2.840 ( -4.048 4.048 2.645) 6.306 2.917 ( 1.194 -1.194 -5.035) 5.311 3.761 ( 5.258 -5.258 9.826) 12.323 4.034 ( 2.010 -2.010 -5.783) 6.443 4.143 ( -1.450 1.450 4.155) 4.634 5.198 ( -1.095 1.095 -6.622) 6.801 5.367 ( -3.237 3.237 -1.786) 4.915 5.471 ( -6.203 6.203 -0.685) 8.799 5.669 ( -6.077 6.077 6.233) 10.616 5.823 ( -6.510 6.510 -6.624) 11.342 6.081 ( 9.250 -9.250 0.627) 13.097 6.767 ( 9.229 -9.229 0.579) 13.065 7.491 ( -3.741 3.741 2.577) 5.884 7.918 ( 8.017 -8.017 4.215) 12.095 11.531 ( -6.245 6.245 -0.035) 8.832 12.153 ( 11.928 -11.928 3.072) 17.146 13.501 ( 3.449 -3.449 0.005) 4.878 13.685 ( 0.881 -0.881 6.412) 6.532 14.391 ( -9.214 9.214 -7.957) 15.267 14.787 ( -1.185 1.185 -1.343) 2.148======================= Grid point 39 (27/47) =======================q-point: (-0.30 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.693 ( 5.265 -5.265 -0.000) 7.445 1.828 ( 4.410 -4.410 -0.000) 6.236 1.891 ( -1.849 1.849 0.000) 2.615 1.988 ( -2.374 2.374 0.000) 3.358 2.101 ( -8.766 8.766 0.000) 12.397 2.287 ( -0.662 0.662 0.000) 0.936 2.328 ( 11.790 -11.790 -0.000) 16.674 2.336 ( 4.517 -4.517 -0.000) 6.388 2.384 ( 6.518 -6.518 -0.000) 9.218 2.667 ( -3.513 3.513 0.000) 4.968 2.676 ( 9.630 -9.630 -0.000) 13.618 3.092 ( -8.159 8.159 0.000) 11.539 3.685 ( 6.237 -6.237 -0.000) 8.821 3.946 ( 2.165 -2.165 -0.000) 3.062 4.193 ( -0.540 0.540 0.000) 0.764 5.189 ( -1.786 1.786 0.000) 2.526 5.455 ( -5.039 5.039 0.000) 7.127 5.616 ( -6.421 6.421 0.000) 9.080 5.736 ( 7.479 -7.479 -0.000) 10.578 5.852 ( -4.483 4.483 0.000) 6.340 6.090 ( -8.706 8.706 0.000) 12.312 6.554 ( 9.070 -9.070 -0.000) 12.827 7.574 ( -2.063 2.063 0.000) 2.917 7.740 ( 9.385 -9.385 -0.000) 13.273 11.655 ( -4.174 4.174 0.000) 5.902 11.907 ( 10.413 -10.413 -0.000) 14.727 13.431 ( 2.413 -2.413 -0.000) 3.412 13.702 ( 0.999 -0.999 -0.000) 1.413 14.532 ( -6.792 6.792 0.000) 9.605 14.817 ( -2.011 2.011 0.000) 2.844======================= Grid point 46 (28/47) =======================q-point: ( 0.40 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.040 ( -0.000 0.000 1.883) 1.883 1.649 ( -0.000 0.000 11.658) 11.658 1.649 ( -0.000 0.000 11.658) 11.658 1.843 ( 0.000 -0.000 -3.683) 3.683 2.030 ( 0.000 -0.000 -4.494) 4.494 2.030 ( 0.000 -0.000 -4.494) 4.494 2.300 ( 0.000 -0.000 -1.402) 1.402 2.300 ( 0.000 -0.000 -1.402) 1.402 2.656 ( -0.000 0.000 11.943) 11.943 2.878 ( -0.000 0.000 13.370) 13.370 2.878 ( -0.000 0.000 13.370) 13.370 3.226 ( 0.000 -0.000 -14.673) 14.673 3.963 ( -0.000 0.000 2.628) 2.628 3.998 ( -0.000 0.000 5.312) 5.312 3.998 ( -0.000 0.000 5.312) 5.312 5.232 ( 0.000 -0.000 -2.208) 2.208 5.232 ( 0.000 -0.000 -2.208) 2.208 5.354 ( 0.000 -0.000 -7.565) 7.565 5.354 ( 0.000 -0.000 -7.565) 7.565 5.531 ( 0.000 -0.000 -4.017) 4.017 6.709 ( -0.000 0.000 5.354) 5.354 7.130 ( -0.000 0.000 1.478) 1.478 7.130 ( -0.000 0.000 1.478) 1.478 8.150 ( -0.000 0.000 8.625) 8.625 11.235 ( 0.000 -0.000 -0.082) 0.082 12.682 ( -0.000 0.000 18.795) 18.795 13.655 ( 0.000 -0.000 -0.010) 0.010 13.655 ( 0.000 -0.000 -0.010) 0.010 13.985 ( 0.000 -0.000 -14.201) 14.201 14.784 ( 0.000 -0.000 -3.376) 3.376======================= Grid point 47 (29/47) =======================q-point: ( 0.50 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.182 ( -10.202 10.202 0.807) 14.450 1.790 ( -1.615 1.615 8.378) 8.684 1.793 ( -1.364 1.364 6.918) 7.182 1.812 ( -0.195 0.195 -1.754) 1.776 1.981 ( -0.595 0.595 -4.915) 4.986 2.024 ( -4.448 4.448 -3.555) 7.226 2.320 ( -2.891 2.891 -0.777) 4.162 2.326 ( -3.412 3.412 -0.480) 4.849 2.740 ( 3.086 -3.086 8.768) 9.794 2.917 ( 5.478 -5.478 -0.032) 7.747 2.940 ( 4.670 -4.670 5.940) 8.883 3.072 ( 0.432 -0.432 -5.869) 5.900 3.947 ( 2.806 -2.806 6.634) 7.730 4.067 ( -0.714 0.714 -1.852) 2.110 4.068 ( -1.417 1.417 3.558) 4.084 5.198 ( 0.754 -0.754 -3.264) 3.434 5.239 ( -2.630 2.630 -1.226) 3.916 5.296 ( -0.771 0.771 -3.852) 4.003 5.347 ( -5.126 5.126 -1.964) 7.511 5.547 ( -3.736 3.736 -2.016) 5.655 6.616 ( 10.118 -10.118 2.114) 14.465 7.094 ( 4.081 -4.081 0.714) 5.815 7.239 ( -6.386 6.386 1.394) 9.139 8.191 ( 3.282 -3.282 4.787) 6.667 11.276 ( -3.520 3.520 -0.044) 4.978 12.724 ( 10.782 -10.782 9.154) 17.785 13.635 ( 1.727 -1.727 -0.003) 2.443 13.694 ( -1.449 1.449 6.082) 6.418 13.928 ( -7.955 7.955 -12.897) 17.115 14.755 ( -0.284 0.284 -1.892) 1.934======================= Grid point 48 (30/47) =======================q-point: (-0.40 -0.60 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 171Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.481 ( -14.403 14.403 0.000) 20.369 1.800 ( 0.348 -0.348 -0.000) 0.492 1.842 ( -0.274 0.274 0.000) 0.388 1.885 ( -1.793 1.793 0.000) 2.536 1.953 ( 0.098 -0.098 -0.000) 0.139 2.141 ( -5.598 5.598 0.000) 7.917 2.417 ( -5.674 5.674 0.000) 8.024 2.439 ( -4.826 4.826 0.000) 6.825 2.718 ( 7.407 -7.407 -0.000) 10.476 2.743 ( 0.848 -0.848 -0.000) 1.199 2.812 ( 8.629 -8.629 -0.000) 12.203 3.010 ( 3.819 -3.819 -0.000) 5.401 3.960 ( 4.650 -4.650 -0.000) 6.577 4.003 ( 0.223 -0.223 -0.000) 0.316 4.130 ( -1.840 1.840 0.000) 2.602 5.155 ( 0.522 -0.522 -0.000) 0.738 5.299 ( -1.692 1.692 0.000) 2.393 5.330 ( -5.317 5.317 0.000) 7.519 5.521 ( -9.615 9.615 0.000) 13.598 5.632 ( -4.721 4.721 0.000) 6.677 6.358 ( 12.502 -12.502 -0.000) 17.680 6.965 ( 7.384 -7.384 -0.000) 10.443 7.394 ( -5.781 5.781 0.000) 8.175 8.109 ( 6.123 -6.123 -0.000) 8.659 11.387 ( -5.889 5.889 0.000) 8.328 12.473 ( 13.661 -13.661 -0.000) 19.320 13.578 ( 3.044 -3.044 -0.000) 4.305 13.750 ( 0.968 -0.968 -0.000) 1.369 14.089 ( -11.934 11.934 0.000) 16.877 14.756 ( -0.724 0.724 0.000) 1.024======================= Grid point 60 (31/47) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.062 ( -0.000 0.000 0.000) 0.000 1.799 ( -0.000 0.000 0.000) 0.000 1.841 ( -0.000 0.000 0.000) 0.000 1.841 ( -0.000 0.000 0.000) 0.000 1.922 ( 0.000 -0.000 -0.000) 0.000 1.922 ( 0.000 -0.000 -0.000) 0.000 2.283 ( -0.000 0.000 0.000) 0.000 2.283 ( -0.000 0.000 0.000) 0.000 2.864 ( -0.000 0.000 0.000) 0.000 2.961 ( 0.000 -0.000 -0.000) 0.000 3.035 ( -0.000 0.000 0.000) 0.000 3.035 ( -0.000 0.000 0.000) 0.000 3.995 ( -0.000 0.000 0.000) 0.000 4.070 ( -0.000 0.000 0.000) 0.000 4.070 ( -0.000 0.000 0.000) 0.000 5.196 ( -0.000 0.000 0.000) 0.000 5.196 ( -0.000 0.000 0.000) 0.000 5.267 ( 0.000 -0.000 -0.000) 0.000 5.267 ( 0.000 -0.000 -0.000) 0.000 5.492 ( -0.000 0.000 0.000) 0.000 6.772 ( -0.000 0.000 0.000) 0.000 7.146 ( -0.000 0.000 0.000) 0.000 7.146 ( -0.000 0.000 0.000) 0.000 8.257 ( -0.000 0.000 0.000) 0.000 11.234 ( -0.000 0.000 0.000) 0.000 12.946 ( -0.000 0.000 0.000) 0.000 13.655 ( -0.000 0.000 0.000) 0.000 13.655 ( -0.000 0.000 0.000) 0.000 13.775 ( -0.000 0.000 0.000) 0.000 14.741 ( -0.000 0.000 0.000) 0.000======================= Grid point 132 (32/47) =======================q-point: ( 0.30 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.029 ( -0.000 9.414 14.816) 17.554 1.182 ( -0.000 15.528 13.761) 20.749 1.226 ( -0.000 22.062 3.873) 22.399 1.814 ( -0.000 1.009 26.865) 26.884 1.829 ( -0.000 7.239 23.095) 24.203 1.901 ( -0.000 7.360 23.360) 24.492 2.071 ( 0.000 -0.812 -4.543) 4.615 2.161 ( 0.000 -1.850 -0.423) 1.897 2.198 ( -0.000 0.988 0.086) 0.992 2.374 ( 0.000 0.322 -0.713) 0.783 2.501 ( -0.000 9.678 -1.644) 9.817 3.310 ( -0.000 -7.839 8.223) 11.361 3.617 ( 0.000 -5.321 1.326) 5.484 3.772 ( -0.000 1.539 3.852) 4.148 3.934 ( -0.000 7.366 6.149) 9.595 5.330 ( 0.000 -1.341 -2.333) 2.691 5.489 ( -0.000 8.940 -2.131) 9.190 5.741 ( 0.000 -4.986 -8.608) 9.948 5.845 ( 0.000 2.750 -10.426) 10.783 6.211 ( 0.000 -8.902 7.114) 11.395 6.236 ( 0.000 5.588 -20.352) 21.105 6.821 ( 0.000 -13.534 4.881) 14.387 7.097 ( -0.000 7.889 6.303) 10.098 7.649 ( -0.000 -3.061 6.056) 6.786 11.326 ( -0.000 7.215 -0.184) 7.218 11.690 ( -0.000 -2.949 16.733) 16.991 13.540 ( 0.000 -6.747 -0.684) 6.781 13.659 ( -0.000 0.267 0.104) 0.286 14.702 ( 0.000 4.918 -8.330) 9.673 14.941 ( 0.000 -0.162 -2.126) 2.132======================= Grid point 133 (33/47) =======================q-point: ( 0.40 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.338 ( -6.180 9.584 11.455) 16.164 1.492 ( -2.085 10.837 10.680) 15.358 1.567 ( -6.062 22.274 2.762) 23.249 1.996 ( -0.810 -1.373 -3.234) 3.605 2.073 ( -0.311 -0.192 4.542) 4.556 2.109 ( -0.858 3.932 9.245) 10.083 2.184 ( 0.050 3.203 11.973) 12.394 2.193 ( 0.221 -0.756 16.541) 16.560 2.234 ( 0.215 0.455 8.247) 8.262 2.418 ( -5.605 2.467 0.936) 6.195 2.603 ( -0.630 9.701 -0.827) 9.757 3.273 ( 2.761 -5.951 2.562) 7.043 3.552 ( 4.772 -3.893 2.461) 6.632 3.863 ( -3.881 1.726 3.901) 5.767 4.074 ( 1.124 5.534 4.966) 7.520 5.325 ( -6.755 -1.487 -2.450) 7.338 5.539 ( -0.230 5.736 -5.421) 7.896 5.618 ( -0.363 -2.198 -5.462) 5.899 5.737 ( 2.132 2.959 -10.626) 11.235 6.123 ( 1.692 -0.699 -6.261) 6.523 6.139 ( 1.266 -1.149 -3.344) 3.756 6.711 ( -2.187 -16.636 4.112) 17.275 7.253 ( 4.661 9.873 7.830) 13.435 7.672 ( 1.318 -4.482 6.575) 8.066 11.436 ( -2.265 9.591 -0.295) 9.859 11.822 ( 1.282 -5.383 15.114) 16.096 13.463 ( 0.080 -5.231 0.147) 5.234 13.634 ( 5.125 0.442 0.228) 5.149 14.686 ( -4.729 3.885 -8.197) 10.230 14.908 ( -0.336 -0.679 -3.023) 3.117======================= Grid point 134 (34/47) =======================q-point: ( 0.50 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.613 ( -5.295 6.205 7.851) 11.322 1.709 ( -1.053 5.669 6.785) 8.904 1.900 ( -6.051 15.133 -0.072) 16.298 1.951 ( -1.215 3.883 -3.629) 5.452 2.046 ( 0.113 -2.597 -1.697) 3.104 2.189 ( 1.171 2.798 1.761) 3.507 2.260 ( 1.568 -0.885 3.875) 4.273 2.306 ( 0.275 -6.348 6.203) 8.880 2.401 ( 0.891 -0.331 15.399) 15.428 2.576 ( -4.876 6.344 3.698) 8.815 2.711 ( -2.881 2.791 2.633) 4.798 3.186 ( 0.620 -2.314 -5.217) 5.740 3.493 ( 7.381 -1.272 5.047) 9.032 3.975 ( -3.993 2.160 3.406) 5.675 4.126 ( 2.804 0.859 1.419) 3.258 5.387 ( -11.012 -1.081 -3.228) 11.526 5.518 ( -1.461 0.948 -6.462) 6.693 5.571 ( 0.950 3.939 -1.760) 4.417 5.647 ( -0.416 2.508 -8.122) 8.511 5.953 ( 8.273 -11.118 1.968) 13.998 6.173 ( -2.874 11.762 -7.051) 14.012 6.587 ( -1.456 -15.391 3.219) 15.791 7.388 ( 7.516 8.194 8.997) 14.303 7.666 ( 2.479 -4.724 5.629) 7.755 11.572 ( -2.783 9.103 -0.832) 9.555 11.875 ( 2.998 -6.711 10.670) 12.956 13.434 ( 0.013 -2.601 2.765) 3.797 13.567 ( 7.363 0.386 0.523) 7.392 14.703 ( -7.584 2.400 -7.978) 11.266 14.868 ( -0.804 -0.950 -3.152) 3.389======================= Grid point 135 (35/47) =======================q-point: (-0.40 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.753 ( 0.850 0.000 0.850) 1.202 1.777 ( 2.284 0.000 2.284) 3.230 1.904 ( -2.484 0.000 -2.484) 3.513 2.010 ( -0.592 -0.000 -0.592) 0.837 2.156 ( -0.973 0.000 -0.973) 1.376 2.184 ( -1.939 -0.000 -1.939) 2.742 2.244 ( 2.444 -0.000 2.444) 3.456 2.261 ( 1.678 -0.000 1.678) 2.373 2.489 ( 7.929 0.000 7.929) 11.214 2.676 ( 0.457 0.000 0.457) 0.646 2.766 ( 0.773 -0.000 0.773) 1.093 3.125 ( -6.556 -0.000 -6.556) 9.272 3.472 ( 7.449 0.000 7.449) 10.535 4.071 ( 0.835 0.000 0.835) 1.181 4.079 ( 0.406 -0.000 0.406) 0.574 5.426 ( -7.023 0.000 -7.023) 9.932 5.528 ( -4.320 0.000 -4.320) 6.109 5.534 ( -5.635 -0.000 -5.635) 7.970 5.681 ( 2.804 -0.000 2.804) 3.966 5.794 ( 3.774 0.000 3.774) 5.338 6.239 ( -4.418 -0.000 -4.418) 6.249 6.507 ( 1.703 0.000 1.703) 2.408 7.451 ( 9.367 0.000 9.367) 13.247 7.651 ( 3.573 -0.000 3.573) 5.053 11.649 ( -2.059 0.000 -2.059) 2.911 11.870 ( 6.135 -0.000 6.135) 8.677 13.449 ( 2.298 0.000 2.298) 3.250 13.515 ( 4.116 0.000 4.116) 5.821 14.718 ( -8.468 -0.000 -8.468) 11.975 14.845 ( -1.786 0.000 -1.786) 2.526======================= Grid point 144 (36/47) =======================q-point: ( 0.40 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.232 ( -0.000 18.073 3.436) 18.397 1.428 ( -0.000 8.480 12.623) 15.207 1.486 ( -0.000 10.213 12.381) 16.050 1.949 ( 0.000 -0.423 -5.163) 5.180 2.089 ( 0.000 -1.257 -1.497) 1.954 2.138 ( -0.000 2.590 0.213) 2.599 2.294 ( -0.000 -0.419 13.409) 13.415 2.351 ( -0.000 0.972 -0.612) 1.149 2.418 ( -0.000 -2.677 17.466) 17.670 2.454 ( -0.000 0.747 22.193) 22.206 2.467 ( -0.000 9.894 0.289) 9.899 3.378 ( 0.000 -8.353 -4.082) 9.297 3.686 ( 0.000 -6.502 4.727) 8.038 3.878 ( -0.000 0.874 5.252) 5.324 4.059 ( -0.000 7.022 4.362) 8.267 5.273 ( 0.000 -1.245 -2.518) 2.809 5.396 ( -0.000 6.771 -5.203) 8.539 5.556 ( 0.000 -0.407 -7.290) 7.301 5.593 ( 0.000 1.745 -11.021) 11.158 5.838 ( 0.000 9.450 -12.668) 15.805 6.374 ( 0.000 -11.720 6.598) 13.450 6.914 ( 0.000 -13.352 3.117) 13.711 7.233 ( -0.000 10.758 5.312) 11.998 7.845 ( -0.000 -5.394 10.340) 11.663 11.321 ( -0.000 7.041 -0.192) 7.043 12.107 ( -0.000 -7.594 18.549) 20.044 13.543 ( 0.000 -6.579 1.115) 6.673 13.662 ( -0.000 0.537 0.116) 0.549 14.458 ( 0.000 8.400 -12.507) 15.066 14.872 ( 0.000 -0.137 -3.718) 3.720======================= Grid point 145 (37/47) =======================q-point: ( 0.50 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.524 ( -5.800 16.888 3.972) 18.292 1.672 ( -3.337 10.084 6.762) 12.592 1.714 ( -0.804 6.634 8.365) 10.707 1.892 ( -0.110 -0.083 -4.356) 4.358 2.051 ( -0.133 -1.808 -2.216) 2.863 2.174 ( 0.047 4.105 0.062) 4.106 2.355 ( 1.627 -1.578 4.321) 4.880 2.423 ( -5.143 2.305 2.175) 6.041 2.496 ( 0.331 -9.357 8.118) 12.392 2.617 ( -2.462 8.630 3.443) 9.612 2.680 ( 3.027 0.992 16.360) 16.667 3.182 ( 1.764 -8.184 -9.987) 13.032 3.668 ( 5.285 -2.991 7.678) 9.789 3.968 ( -2.874 0.869 5.168) 5.977 4.144 ( 1.453 2.832 0.740) 3.268 5.265 ( -5.821 -1.224 -2.761) 6.558 5.390 ( -1.632 3.035 -6.859) 7.676 5.480 ( 0.897 2.020 -9.212) 9.474 5.537 ( -1.391 5.110 -1.829) 5.603 5.884 ( -1.817 14.288 -7.313) 16.153 6.246 ( 6.669 -13.421 4.048) 15.524 6.784 ( -2.340 -16.813 2.122) 17.108 7.412 ( 3.077 12.054 5.643) 13.660 7.870 ( 2.529 -7.829 9.568) 12.619 11.428 ( -2.465 8.957 -0.312) 9.295 12.159 ( 3.635 -11.431 13.020) 17.703 13.515 ( 0.051 -3.612 4.561) 5.818 13.640 ( 5.000 0.753 0.408) 5.073 14.444 ( -6.356 7.130 -12.390) 15.645 14.828 ( -0.405 -0.255 -3.560) 3.592======================= Grid point 146 (38/47) =======================q-point: ( 0.60 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.760 ( -2.536 3.079 4.373) 5.919 1.820 ( 1.898 1.924 1.719) 3.203 1.856 ( -1.242 1.968 -0.684) 2.426 1.923 ( -5.537 16.348 0.131) 17.261 2.004 ( 0.384 -1.024 -2.007) 2.286 2.229 ( -0.059 2.642 1.773) 3.182 2.335 ( 1.569 -6.921 2.547) 7.540 2.388 ( 1.219 -13.589 1.870) 13.771 2.558 ( -3.772 5.441 1.591) 6.809 2.732 ( 10.166 1.109 3.686) 10.870 2.779 ( -5.531 0.813 2.989) 6.340 2.981 ( -0.900 -2.293 -8.433) 8.786 3.672 ( 7.228 -1.856 9.783) 12.304 4.073 ( -2.902 1.113 4.358) 5.353 4.107 ( 3.345 -0.952 -2.770) 4.446 5.271 ( -4.430 0.028 -6.795) 8.112 5.384 ( -4.412 1.416 -6.095) 7.656 5.425 ( -6.126 0.414 -3.417) 7.027 5.674 ( -0.530 10.223 5.762) 11.747 5.947 ( 4.353 0.319 -3.136) 5.374 6.084 ( 2.167 1.299 -1.290) 2.837 6.633 ( -1.257 -15.536 0.980) 15.618 7.559 ( 5.338 10.620 5.222) 12.983 7.824 ( 4.701 -9.395 6.791) 12.509 11.555 ( -3.434 6.932 -0.569) 7.757 12.079 ( 6.964 -9.742 6.323) 13.542 13.527 ( 4.418 -1.071 2.969) 5.429 13.611 ( 2.839 -0.194 5.030) 5.779 14.472 ( -9.812 4.507 -10.986) 15.404 14.802 ( -1.280 0.170 -2.316) 2.651======================= Grid point 147 (39/47) =======================q-point: (-0.30 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.714 ( 5.673 -4.158 -1.874) 7.279 1.830 ( 4.499 -3.109 1.382) 5.640 1.877 ( -2.714 0.334 -0.378) 2.760 1.997 ( -1.683 2.342 -0.429) 2.915 2.118 ( -0.251 -21.107 -1.332) 21.150 2.166 ( -2.803 12.743 -0.141) 13.049 2.287 ( 0.469 -0.480 1.108) 1.295 2.319 ( 3.861 -0.360 3.250) 5.060 2.520 ( 7.705 -3.962 -4.558) 9.789 2.695 ( 0.444 3.741 -1.057) 3.913 2.732 ( 11.807 -4.383 1.236) 12.654 3.050 ( -11.185 4.222 -0.672) 11.974 3.663 ( 7.600 -2.526 7.132) 10.724 3.994 ( 3.982 -1.461 -4.179) 5.954 4.165 ( -1.391 0.509 3.460) 3.763 5.231 ( -2.134 1.622 -6.733) 7.247 5.411 ( -7.570 0.638 -1.849) 7.819 5.520 ( -11.346 -0.818 -0.224) 11.377 5.717 ( 6.515 -8.851 0.524) 11.002 5.926 ( 1.795 11.397 5.896) 12.957 6.143 ( -4.580 3.623 -4.094) 7.132 6.507 ( 1.825 -3.650 -0.589) 4.123 7.640 ( 7.331 2.894 5.642) 9.692 7.711 ( 5.862 -4.936 0.939) 7.721 11.615 ( -3.038 -3.309 -0.783) 4.559 11.968 ( 10.203 0.950 2.174) 10.475 13.469 ( 5.850 0.399 0.211) 5.868 13.662 ( 0.630 -1.044 5.762) 5.889 14.518 ( -10.378 1.211 -6.681) 12.402 14.813 ( -2.529 1.020 -0.839) 2.853======================= Grid point 148 (40/47) =======================q-point: (-0.20 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.537 ( 9.569 -8.464 -0.000) 12.775 1.696 ( 8.074 -7.339 -0.000) 10.911 1.823 ( 1.091 -21.378 -0.000) 21.406 1.939 ( -3.507 -0.999 -0.000) 3.646 2.047 ( -1.927 2.276 0.000) 2.982 2.210 ( 2.218 -2.952 -0.000) 3.693 2.287 ( 4.247 0.619 0.000) 4.292 2.316 ( 7.313 5.039 0.000) 8.881 2.368 ( 8.758 -0.286 -0.000) 8.763 2.511 ( 15.131 -4.707 -0.000) 15.846 2.683 ( -0.174 -4.907 -0.000) 4.910 3.205 ( -5.906 4.713 0.000) 7.556 3.607 ( 5.917 0.145 -0.000) 5.918 3.905 ( 4.188 -1.483 -0.000) 4.442 4.175 ( 1.727 -2.690 -0.000) 3.196 5.234 ( -2.264 1.997 0.000) 3.019 5.503 ( -8.557 -1.461 -0.000) 8.680 5.585 ( 0.622 -3.946 -0.000) 3.995 5.640 ( -11.988 -1.848 -0.000) 12.130 6.081 ( 4.049 12.861 0.000) 13.483 6.127 ( -8.087 -12.476 -0.000) 14.868 6.546 ( 3.391 15.068 0.000) 15.445 7.496 ( 7.619 -11.458 -0.000) 13.760 7.693 ( 7.045 6.992 0.000) 9.926 11.539 ( -1.234 -11.013 -0.000) 11.082 11.911 ( 12.907 8.056 0.000) 15.215 13.434 ( 2.846 2.537 0.000) 3.813 13.679 ( 0.492 -0.923 -0.000) 1.046 14.589 ( -9.419 -1.951 -0.000) 9.619 14.857 ( -3.268 1.282 0.000) 3.510======================= Grid point 155 (41/47) =======================q-point: ( 0.50 0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.284 ( -0.000 18.754 1.427) 18.808 1.693 ( -0.000 3.365 9.760) 10.323 1.737 ( -0.000 5.750 9.129) 10.789 1.845 ( 0.000 0.144 -3.473) 3.476 2.030 ( 0.000 -0.232 -3.391) 3.399 2.099 ( -0.000 5.298 -2.712) 5.952 2.327 ( -0.000 2.780 -0.968) 2.944 2.401 ( -0.000 7.095 -0.219) 7.098 2.607 ( -0.000 -2.797 8.851) 9.283 2.737 ( 0.000 -11.027 8.475) 13.908 2.880 ( -0.000 0.167 13.293) 13.294 3.150 ( 0.000 -6.864 -12.789) 14.514 3.840 ( -0.000 -4.525 8.355) 9.501 4.003 ( -0.000 0.373 5.176) 5.189 4.112 ( -0.000 4.079 -0.299) 4.089 5.222 ( 0.000 -0.901 -1.840) 2.049 5.282 ( 0.000 2.259 -4.770) 5.278 5.362 ( 0.000 0.680 -8.243) 8.271 5.434 ( -0.000 7.394 -2.232) 7.724 5.649 ( -0.000 10.693 -4.944) 11.781 6.496 ( 0.000 -13.883 3.732) 14.376 6.965 ( 0.000 -13.573 1.366) 13.641 7.332 ( -0.000 12.950 3.111) 13.319 8.076 ( -0.000 -6.243 8.456) 10.511 11.317 ( -0.000 6.869 -0.113) 6.870 12.490 ( 0.000 -14.210 13.282) 19.451 13.609 ( -0.000 -2.330 5.231) 5.727 13.664 ( -0.000 0.766 0.078) 0.770 14.144 ( 0.000 10.006 -14.256) 17.416 14.787 ( 0.000 0.170 -3.201) 3.205======================= Grid point 156 (42/47) =======================q-point: ( 0.60 0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.569 ( -5.912 20.945 0.757) 21.777 1.807 ( -0.116 0.680 2.240) 2.344 1.819 ( -0.572 0.454 -0.078) 0.734 1.866 ( -0.040 3.467 4.435) 5.630 1.992 ( 0.715 -0.038 -2.629) 2.725 2.166 ( -2.347 6.549 -0.452) 6.972 2.399 ( -3.861 5.300 0.568) 6.582 2.482 ( 0.183 2.257 3.062) 3.808 2.586 ( -0.080 -14.454 0.149) 14.455 2.700 ( -2.410 0.262 2.738) 3.657 2.871 ( 8.139 -6.372 -4.353) 11.216 2.999 ( 0.789 -3.092 1.596) 3.568 3.884 ( 4.657 -2.345 9.910) 11.198 4.069 ( -0.807 0.252 -0.492) 0.978 4.101 ( -0.489 0.464 -1.536) 1.677 5.190 ( 0.593 -0.103 -3.314) 3.368 5.279 ( -4.236 0.482 -1.803) 4.629 5.310 ( -4.282 0.580 -4.216) 6.037 5.583 ( -1.715 13.553 3.878) 14.201 5.742 ( -0.931 13.208 -5.157) 14.209 6.310 ( 7.488 -14.616 1.422) 16.484 6.813 ( -2.604 -17.309 0.581) 17.513 7.502 ( 2.380 13.257 2.057) 13.625 8.048 ( 2.967 -8.842 4.593) 10.396 11.423 ( -2.586 8.473 -0.119) 8.860 12.373 ( 5.612 -16.347 4.896) 17.963 13.624 ( 6.120 0.344 1.423) 6.293 13.696 ( -0.287 -0.700 6.385) 6.429 14.156 ( -8.670 8.979 -10.665) 16.418 14.764 ( -0.603 0.346 -1.631) 1.773======================= Grid point 157 (43/47) =======================q-point: (-0.30 0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.783 ( 2.644 -1.247 -0.000) 2.924 1.846 ( -1.692 0.081 0.000) 1.694 1.866 ( -3.529 12.574 0.000) 13.060 1.941 ( -1.574 2.805 0.000) 3.216 1.963 ( 0.095 5.469 0.000) 5.470 2.257 ( -1.650 4.436 0.000) 4.733 2.356 ( -0.128 -20.700 -0.000) 20.700 2.428 ( 3.152 -4.244 -0.000) 5.286 2.587 ( -3.618 8.142 0.000) 8.910 2.650 ( 7.770 -8.358 -0.000) 11.412 2.845 ( -10.351 6.648 0.000) 12.302 2.920 ( 9.537 -2.638 -0.000) 9.895 3.848 ( 7.416 -4.532 -0.000) 8.691 4.007 ( 2.894 0.360 0.000) 2.916 4.154 ( -3.136 0.573 0.000) 3.188 5.164 ( -0.034 1.043 0.000) 1.044 5.316 ( -5.548 0.094 0.000) 5.548 5.394 ( -10.068 0.458 0.000) 10.078 5.814 ( -0.811 9.618 0.000) 9.653 5.838 ( 0.809 12.471 0.000) 12.497 6.076 ( 6.501 -7.784 -0.000) 10.141 6.643 ( -1.390 -16.339 -0.000) 16.398 7.619 ( 4.617 11.643 0.000) 12.525 7.913 ( 5.374 -10.624 -0.000) 11.906 11.548 ( -3.680 6.092 0.000) 7.117 12.152 ( 8.585 -10.796 -0.000) 13.793 13.549 ( 7.641 0.073 -0.000) 7.641 13.721 ( 0.661 -1.449 -0.000) 1.592 14.305 ( -11.800 5.678 0.000) 13.095 14.773 ( -1.569 0.689 0.000) 1.714======================= Grid point 166 (44/47) =======================q-point: (-0.40 -0.50 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 155Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.300 ( -0.000 18.531 0.000) 18.531 1.803 ( -0.000 0.339 0.000) 0.339 1.837 ( 0.000 -0.337 0.000) 0.337 1.865 ( -0.000 1.977 0.000) 1.977 1.961 ( -0.000 2.460 -0.000) 2.460 2.047 ( -0.000 8.489 0.000) 8.489 2.315 ( -0.000 3.459 0.000) 3.459 2.399 ( -0.000 9.551 0.000) 9.551 2.769 ( 0.000 -14.157 0.000) 14.157 2.775 ( 0.000 -6.546 -0.000) 6.546 2.972 ( 0.000 -7.080 -0.000) 7.080 3.035 ( -0.000 0.060 0.000) 0.060 4.010 ( -0.000 1.407 0.000) 1.407 4.047 ( 0.000 -2.227 -0.000) 2.227 4.074 ( -0.000 0.236 0.000) 0.236 5.195 ( 0.000 -0.037 0.000) 0.037 5.215 ( -0.000 1.109 0.000) 1.109 5.261 ( 0.000 -0.485 -0.000) 0.485 5.425 ( -0.000 13.087 -0.000) 13.087 5.588 ( -0.000 8.301 0.000) 8.301 6.540 ( 0.000 -14.671 0.000) 14.671 6.980 ( 0.000 -13.736 0.000) 13.736 7.369 ( -0.000 13.748 0.000) 13.748 8.182 ( 0.000 -6.416 0.000) 6.416 11.316 ( -0.000 6.806 0.000) 6.806 12.653 ( 0.000 -19.021 0.000) 19.021 13.665 ( -0.000 0.857 0.000) 0.857 13.762 ( 0.000 -1.095 -0.000) 1.095 13.879 ( -0.000 13.217 0.000) 13.217 14.746 ( -0.000 0.401 0.000) 0.401======================= Grid point 262 (45/47) =======================q-point: ( 0.60 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.714 ( 0.000 8.497 5.815) 10.296 1.831 ( -0.000 8.377 -0.464) 8.390 1.854 ( -0.000 4.076 5.358) 6.732 1.864 ( -0.000 9.232 -2.495) 9.563 2.008 ( 0.000 -1.452 -1.393) 2.012 2.231 ( 0.000 4.538 0.251) 4.545 2.350 ( 0.000 -13.780 0.977) 13.815 2.438 ( -0.000 -7.383 4.146) 8.467 2.449 ( 0.000 7.799 1.912) 8.030 2.702 ( 0.000 3.161 1.425) 3.468 2.888 ( -0.000 0.634 12.669) 12.685 2.956 ( -0.000 -7.058 -13.521) 15.253 3.790 ( 0.000 0.138 9.539) 9.540 4.010 ( -0.000 0.115 4.536) 4.538 4.160 ( 0.000 0.398 -3.236) 3.260 5.194 ( 0.000 -1.399 -0.998) 1.718 5.311 ( 0.000 0.588 -6.513) 6.540 5.383 ( 0.000 0.939 -9.634) 9.680 5.668 ( 0.000 11.988 5.773) 13.305 5.976 ( -0.000 14.114 -6.066) 15.362 6.159 ( 0.000 -14.820 2.456) 15.022 6.589 ( 0.000 -15.077 0.670) 15.092 7.637 ( 0.000 13.021 4.382) 13.739 7.879 ( -0.000 -10.442 7.572) 12.899 11.514 ( -0.000 8.441 -0.809) 8.480 12.162 ( -0.000 -11.217 7.963) 13.756 13.568 ( 0.000 -1.349 8.532) 8.638 13.689 ( -0.000 1.326 0.323) 1.365 14.323 ( -0.000 4.127 -12.846) 13.492 14.786 ( 0.000 -0.325 -2.572) 2.593======================= Grid point 263 (46/47) =======================q-point: (-0.30 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.802 ( 1.288 0.000 1.288) 1.821 1.824 ( -0.428 0.000 -0.428) 0.606 1.914 ( 2.094 -0.000 2.094) 2.961 1.961 ( -1.392 -0.000 -1.392) 1.969 2.111 ( -0.616 0.000 -0.616) 0.871 2.114 ( -0.819 -0.000 -0.819) 1.158 2.285 ( -0.301 0.000 -0.301) 0.426 2.410 ( 4.069 -0.000 4.069) 5.754 2.601 ( -0.083 0.000 -0.083) 0.118 2.667 ( -4.036 -0.000 -4.036) 5.707 2.804 ( -2.887 -0.000 -2.887) 4.083 2.974 ( 4.598 -0.000 4.598) 6.502 3.850 ( 7.458 0.000 7.458) 10.548 4.074 ( -0.583 0.000 -0.583) 0.825 4.102 ( -1.051 0.000 -1.051) 1.486 5.189 ( -1.330 0.000 -1.330) 1.880 5.282 ( -3.472 0.000 -3.472) 4.910 5.316 ( -4.655 0.000 -4.655) 6.584 5.851 ( 3.608 -0.000 3.608) 5.102 5.976 ( 3.028 -0.000 3.028) 4.282 6.064 ( -3.282 0.000 -3.282) 4.641 6.499 ( -1.162 0.000 -1.162) 1.644 7.790 ( 4.231 0.000 4.231) 5.984 7.812 ( 2.349 -0.000 2.349) 3.322 11.567 ( -1.098 0.000 -1.098) 1.553 12.133 ( 3.749 -0.000 3.749) 5.302 13.632 ( 5.171 0.000 5.171) 7.313 13.683 ( 2.312 -0.000 2.312) 3.269 14.267 ( -9.025 0.000 -9.025) 12.763 14.768 ( -1.121 0.000 -1.121) 1.585======================= Grid point 274 (47/47) =======================q-point: (-0.30 -0.50 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 155Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.800 ( -0.000 22.196 0.000) 22.196 1.813 ( -0.000 0.542 0.000) 0.542 1.827 ( 0.000 -0.540 -0.000) 0.540 1.921 ( -0.000 2.464 0.000) 2.464 1.990 ( -0.000 0.746 0.000) 0.746 2.233 ( -0.000 6.781 0.000) 6.781 2.354 ( 0.000 -21.215 0.000) 21.215 2.472 ( -0.000 10.080 0.000) 10.080 2.514 ( 0.000 -4.210 0.000) 4.210 2.728 ( -0.000 5.047 -0.000) 5.047 2.738 ( 0.000 -11.981 0.000) 11.981 3.037 ( -0.000 0.037 0.000) 0.037 3.980 ( 0.000 -2.550 0.000) 2.550 4.049 ( -0.000 1.625 -0.000) 1.625 4.074 ( 0.000 -0.436 0.000) 0.436 5.194 ( 0.000 -0.023 0.000) 0.023 5.234 ( -0.000 0.619 0.000) 0.619 5.248 ( 0.000 -0.617 -0.000) 0.617 5.797 ( -0.000 15.788 -0.000) 15.788 5.849 ( -0.000 13.630 0.000) 13.630 6.188 ( 0.000 -15.397 0.000) 15.397 6.594 ( 0.000 -16.188 0.000) 16.188 7.689 ( -0.000 13.572 0.000) 13.572 7.976 ( 0.000 -11.086 0.000) 11.086 11.505 ( -0.000 7.480 0.000) 7.480 12.255 ( 0.000 -12.436 0.000) 12.436 13.692 ( -0.000 1.486 0.000) 1.486 13.729 ( 0.000 -1.632 0.000) 1.632 14.110 ( -0.000 5.629 0.000) 5.629 14.754 ( -0.000 0.168 0.000) 0.168=================== 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 3/30000 10.0 65.458 65.458 65.458 0.000 -0.000 -0.000 3/30000 20.0 15.774 15.774 15.774 0.000 -0.000 -0.000 3/30000 30.0 8.465 8.465 8.465 0.000 -0.000 -0.000 3/30000 40.0 5.703 5.703 5.703 0.000 -0.000 -0.000 3/30000 50.0 4.315 4.315 4.315 0.000 -0.000 -0.000 3/30000 60.0 3.499 3.499 3.499 0.000 -0.000 -0.000 3/30000 70.0 2.966 2.966 2.966 0.000 -0.000 -0.000 3/30000 80.0 2.590 2.590 2.590 0.000 -0.000 -0.000 3/30000 90.0 2.306 2.306 2.306 0.000 -0.000 -0.000 3/30000 100.0 2.084 2.084 2.084 0.000 -0.000 -0.000 3/30000 110.0 1.903 1.903 1.903 0.000 -0.000 -0.000 3/30000 120.0 1.752 1.752 1.752 0.000 -0.000 -0.000 3/30000 130.0 1.625 1.625 1.625 0.000 -0.000 -0.000 3/30000 140.0 1.515 1.515 1.515 0.000 -0.000 -0.000 3/30000 150.0 1.419 1.419 1.419 0.000 -0.000 -0.000 3/30000 160.0 1.335 1.335 1.335 0.000 -0.000 -0.000 3/30000 170.0 1.260 1.260 1.260 0.000 -0.000 -0.000 3/30000 180.0 1.194 1.194 1.194 0.000 -0.000 -0.000 3/30000 190.0 1.134 1.134 1.134 0.000 -0.000 -0.000 3/30000 200.0 1.080 1.080 1.080 0.000 -0.000 -0.000 3/30000 210.0 1.030 1.030 1.030 0.000 -0.000 -0.000 3/30000 220.0 0.985 0.985 0.985 0.000 -0.000 -0.000 3/30000 230.0 0.944 0.944 0.944 0.000 -0.000 -0.000 3/30000 240.0 0.906 0.906 0.906 0.000 -0.000 -0.000 3/30000 250.0 0.871 0.871 0.871 0.000 -0.000 -0.000 3/30000 260.0 0.839 0.839 0.839 0.000 -0.000 -0.000 3/30000 270.0 0.809 0.809 0.809 0.000 -0.000 -0.000 3/30000 280.0 0.781 0.781 0.781 0.000 -0.000 -0.000 3/30000 290.0 0.755 0.755 0.755 0.000 -0.000 -0.000 3/30000 300.0 0.730 0.730 0.730 0.000 -0.000 -0.000 3/30000 310.0 0.707 0.707 0.707 0.000 -0.000 -0.000 3/30000 320.0 0.686 0.686 0.686 0.000 -0.000 -0.000 3/30000 330.0 0.666 0.666 0.666 0.000 -0.000 -0.000 3/30000 340.0 0.646 0.646 0.646 0.000 -0.000 -0.000 3/30000 350.0 0.628 0.628 0.628 0.000 -0.000 -0.000 3/30000 360.0 0.611 0.611 0.611 0.000 -0.000 -0.000 3/30000 370.0 0.595 0.595 0.595 0.000 -0.000 -0.000 3/30000 380.0 0.580 0.580 0.580 0.000 -0.000 -0.000 3/30000 390.0 0.565 0.565 0.565 0.000 -0.000 -0.000 3/30000 400.0 0.551 0.551 0.551 0.000 -0.000 -0.000 3/30000 410.0 0.538 0.538 0.538 0.000 -0.000 -0.000 3/30000 420.0 0.525 0.525 0.525 0.000 -0.000 -0.000 3/30000 430.0 0.513 0.513 0.513 0.000 -0.000 -0.000 3/30000 440.0 0.502 0.502 0.502 0.000 -0.000 -0.000 3/30000 450.0 0.491 0.491 0.491 0.000 -0.000 -0.000 3/30000 460.0 0.480 0.480 0.480 0.000 -0.000 -0.000 3/30000 470.0 0.470 0.470 0.470 0.000 -0.000 -0.000 3/30000 480.0 0.461 0.461 0.461 0.000 -0.000 -0.000 3/30000 490.0 0.451 0.451 0.451 0.000 -0.000 -0.000 3/30000 500.0 0.443 0.443 0.443 0.000 -0.000 -0.000 3/30000 510.0 0.434 0.434 0.434 0.000 -0.000 -0.000 3/30000 520.0 0.426 0.426 0.426 0.000 -0.000 -0.000 3/30000 530.0 0.418 0.418 0.418 0.000 -0.000 -0.000 3/30000 540.0 0.410 0.410 0.410 0.000 -0.000 -0.000 3/30000 550.0 0.403 0.403 0.403 0.000 -0.000 -0.000 3/30000 560.0 0.396 0.396 0.396 0.000 -0.000 -0.000 3/30000 570.0 0.389 0.389 0.389 0.000 -0.000 -0.000 3/30000 580.0 0.382 0.382 0.382 0.000 -0.000 -0.000 3/30000 590.0 0.376 0.376 0.376 0.000 -0.000 -0.000 3/30000 600.0 0.369 0.369 0.369 0.000 -0.000 -0.000 3/30000 610.0 0.363 0.363 0.363 0.000 -0.000 -0.000 3/30000 620.0 0.358 0.358 0.358 0.000 -0.000 -0.000 3/30000 630.0 0.352 0.352 0.352 0.000 -0.000 -0.000 3/30000 640.0 0.347 0.347 0.347 0.000 -0.000 -0.000 3/30000 650.0 0.341 0.341 0.341 0.000 -0.000 -0.000 3/30000 660.0 0.336 0.336 0.336 0.000 -0.000 -0.000 3/30000 670.0 0.331 0.331 0.331 0.000 -0.000 -0.000 3/30000 680.0 0.326 0.326 0.326 0.000 -0.000 -0.000 3/30000 690.0 0.322 0.322 0.322 0.000 -0.000 -0.000 3/30000 700.0 0.317 0.317 0.317 0.000 -0.000 -0.000 3/30000 710.0 0.313 0.313 0.313 0.000 -0.000 -0.000 3/30000 720.0 0.308 0.308 0.308 0.000 -0.000 -0.000 3/30000 730.0 0.304 0.304 0.304 0.000 -0.000 -0.000 3/30000 740.0 0.300 0.300 0.300 0.000 -0.000 -0.000 3/30000 750.0 0.296 0.296 0.296 0.000 -0.000 -0.000 3/30000 760.0 0.292 0.292 0.292 0.000 -0.000 -0.000 3/30000 770.0 0.288 0.288 0.288 0.000 -0.000 -0.000 3/30000 780.0 0.285 0.285 0.285 0.000 -0.000 -0.000 3/30000 790.0 0.281 0.281 0.281 0.000 -0.000 -0.000 3/30000 800.0 0.278 0.278 0.278 0.000 -0.000 -0.000 3/30000 810.0 0.274 0.274 0.274 0.000 -0.000 -0.000 3/30000 820.0 0.271 0.271 0.271 0.000 -0.000 -0.000 3/30000 830.0 0.268 0.268 0.268 0.000 -0.000 -0.000 3/30000 840.0 0.265 0.265 0.265 0.000 -0.000 -0.000 3/30000 850.0 0.261 0.261 0.261 0.000 -0.000 -0.000 3/30000 860.0 0.258 0.258 0.258 0.000 -0.000 -0.000 3/30000 870.0 0.255 0.255 0.255 0.000 -0.000 -0.000 3/30000 880.0 0.253 0.253 0.253 0.000 -0.000 -0.000 3/30000 890.0 0.250 0.250 0.250 0.000 -0.000 -0.000 3/30000 900.0 0.247 0.247 0.247 0.000 -0.000 -0.000 3/30000 910.0 0.244 0.244 0.244 0.000 -0.000 -0.000 3/30000 920.0 0.242 0.242 0.242 0.000 -0.000 -0.000 3/30000 930.0 0.239 0.239 0.239 0.000 -0.000 -0.000 3/30000 940.0 0.237 0.237 0.237 0.000 -0.000 -0.000 3/30000 950.0 0.234 0.234 0.234 0.000 -0.000 -0.000 3/30000 960.0 0.232 0.232 0.232 0.000 -0.000 -0.000 3/30000 970.0 0.229 0.229 0.229 0.000 -0.000 -0.000 3/30000 980.0 0.227 0.227 0.227 0.000 -0.000 -0.000 3/30000 990.0 0.225 0.225 0.225 0.000 -0.000 -0.000 3/30000 1000.0 0.222 0.222 0.222 0.000 -0.000 -0.000 3/30000Thermal conductivity related properties were written into "kappa-m101010.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-09 04:52:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|