# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/b15700b3-30bf-46fc-8c8f-25a05c3013d4/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 Rb2PdF6 / Fm-3m (225) / materials id 14088](https://mdr.nims.go.jp/datasets/ba1517f4-2a6f-48d1-9c65-97f1ffe977d6) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 00:24:04]-------------------------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 4.289486964999999 4.289486964999999 b 4.289486964999999 0.000000000000000 4.289486964999999 c 4.289486964999999 4.289486964999999 0.000000000000000Atomic positions (fractional): *1 F 0.22385623436527 0.77614376563473 0.77614376563473 18.998 2 F 0.77614376563473 0.22385623436527 0.77614376563473 18.998 3 F 0.22385623436527 0.77614376563473 0.22385623436527 18.998 4 F 0.77614376563473 0.22385623436527 0.22385623436527 18.998 5 F 0.22385623436527 0.22385623436527 0.77614376563473 18.998 6 F 0.77614376563473 0.77614376563473 0.22385623436527 18.998 *7 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 8 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 *9 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420-------------------------------- unit cell ---------------------------------Lattice vectors: a 8.578973929999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.578973929999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.578973929999998Atomic positions (fractional): *1 F 0.77614376563473 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.27614376563473 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.72385623436527 0.00000000000000 18.998 > 3 4 F 0.22385623436527 0.00000000000000 0.00000000000000 18.998 > 4 5 F 0.50000000000000 0.00000000000000 0.72385623436527 18.998 > 5 6 F 0.00000000000000 0.00000000000000 0.77614376563473 18.998 > 6 7 F 0.77614376563473 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.77614376563473 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.22385623436527 0.50000000000000 18.998 > 3 10 F 0.22385623436527 0.50000000000000 0.50000000000000 18.998 > 4 11 F 0.50000000000000 0.50000000000000 0.22385623436527 18.998 > 5 12 F 0.00000000000000 0.50000000000000 0.27614376563473 18.998 > 6 13 F 0.27614376563473 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.27614376563473 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.72385623436527 0.50000000000000 18.998 > 3 16 F 0.72385623436527 0.00000000000000 0.50000000000000 18.998 > 4 17 F 0.00000000000000 0.00000000000000 0.22385623436527 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.27614376563473 18.998 > 6 19 F 0.27614376563473 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.77614376563473 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.22385623436527 0.00000000000000 18.998 > 3 22 F 0.72385623436527 0.50000000000000 0.00000000000000 18.998 > 4 23 F 0.00000000000000 0.50000000000000 0.72385623436527 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.77614376563473 18.998 > 6 *25 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 7 26 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 8 27 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 7 28 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 8 29 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 7 30 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 8 31 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 7 32 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 8 *33 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 9 34 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 9 35 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 9 36 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 9-------------------------------- super cell --------------------------------Lattice vectors: a 8.578973929999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.578973929999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.578973929999998Atomic positions (fractional): *1 F 0.77614376563473 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.27614376563473 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.72385623436527 0.00000000000000 18.998 > 3 4 F 0.22385623436527 0.00000000000000 0.00000000000000 18.998 > 4 5 F 0.50000000000000 0.00000000000000 0.72385623436527 18.998 > 5 6 F 0.00000000000000 0.00000000000000 0.77614376563473 18.998 > 6 7 F 0.77614376563473 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.77614376563473 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.22385623436527 0.50000000000000 18.998 > 3 10 F 0.22385623436527 0.50000000000000 0.50000000000000 18.998 > 4 11 F 0.50000000000000 0.50000000000000 0.22385623436527 18.998 > 5 12 F 0.00000000000000 0.50000000000000 0.27614376563473 18.998 > 6 13 F 0.27614376563473 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.27614376563473 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.72385623436527 0.50000000000000 18.998 > 3 16 F 0.72385623436527 0.00000000000000 0.50000000000000 18.998 > 4 17 F 0.00000000000000 0.00000000000000 0.22385623436527 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.27614376563473 18.998 > 6 19 F 0.27614376563473 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.77614376563473 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.22385623436527 0.00000000000000 18.998 > 3 22 F 0.72385623436527 0.50000000000000 0.00000000000000 18.998 > 4 23 F 0.00000000000000 0.50000000000000 0.72385623436527 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.77614376563473 18.998 > 6 *25 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 7 26 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 8 27 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 7 28 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 8 29 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 7 30 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 8 31 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 7 32 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 8 *33 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 9 34 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 9 35 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 9 36 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 9----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.3244064 0.0000000 0.0000000 0.0000000 2.3244064 0.0000000 0.0000000 0.0000000 2.3244064-------------------------- Born effective charges -------------------------- 1 F -1.2873950 0.0000000 0.0000000 0.0000000 -0.5401586 0.0000000 0.0000000 0.0000000 -0.5401586 2 F -0.5401586 0.0000000 0.0000000 0.0000000 -1.2873950 0.0000000 0.0000000 0.0000000 -0.5401586 3 F -0.5401586 0.0000000 0.0000000 0.0000000 -1.2873950 0.0000000 0.0000000 0.0000000 -0.5401586 4 F -1.2873950 0.0000000 0.0000000 0.0000000 -0.5401586 0.0000000 0.0000000 0.0000000 -0.5401586 5 F -0.5401586 0.0000000 0.0000000 0.0000000 -0.5401586 0.0000000 0.0000000 0.0000000 -1.2873950 6 F -0.5401586 0.0000000 0.0000000 0.0000000 -0.5401586 0.0000000 0.0000000 0.0000000 -1.2873950 7 Rb 1.2301914 0.0000000 0.0000000 0.0000000 1.2301914 0.0000000 0.0000000 0.0000000 1.2301914 8 Rb 1.2301914 0.0000000 0.0000000 0.0000000 1.2301914 0.0000000 0.0000000 0.0000000 1.2301914 9 Pd 2.2750415 0.0000000 0.0000000 0.0000000 2.2750415 0.0000000 0.0000000 0.0000000 2.2750415----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 108/108Permutation basis: 1998/1998Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 55Number of blocks in projector: 56Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 42Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 13Use standard eigh solver.Tree of FC basis block matrices:- (55, 51), data: False|-- (13, 13), data: True|-- (42, 38), data: True-----Solver_atoms: 1 -- 36 / 36Time (Solver_compr_matrix_reshape): 0.000Solver_block: 80 / 80 - Time: 0.005Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.006--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 108/108Permutation basis: 1998/1998Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 55Number of blocks in projector: 56Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 42Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 13Use standard eigh solver.Tree of FC basis block matrices:- (55, 51), data: False|-- (13, 13), data: True|-- (42, 38), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 00:24:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 00:24:06]-------------------------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 4.289486964999999 4.289486964999999 b 4.289486964999999 0.000000000000000 4.289486964999999 c 4.289486964999999 4.289486964999999 0.000000000000000Atomic positions (fractional): 1 F 0.22385623436527 0.77614376563473 0.77614376563473 18.998 2 F 0.77614376563473 0.22385623436527 0.77614376563473 18.998 3 F 0.22385623436527 0.77614376563473 0.22385623436527 18.998 4 F 0.77614376563473 0.22385623436527 0.22385623436527 18.998 5 F 0.22385623436527 0.22385623436527 0.77614376563473 18.998 6 F 0.77614376563473 0.77614376563473 0.22385623436527 18.998 7 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 8 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 9 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420-------------------------------- supercell ---------------------------------Lattice vectors: a 8.578973929999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.578973929999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.578973929999998Atomic positions (fractional): 1 F 0.77614376563473 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.27614376563473 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.72385623436527 0.00000000000000 18.998 > 3 4 F 0.22385623436527 0.00000000000000 0.00000000000000 18.998 > 4 5 F 0.50000000000000 0.00000000000000 0.72385623436527 18.998 > 5 6 F 0.00000000000000 0.00000000000000 0.77614376563473 18.998 > 6 7 F 0.77614376563473 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.77614376563473 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.22385623436527 0.50000000000000 18.998 > 3 10 F 0.22385623436527 0.50000000000000 0.50000000000000 18.998 > 4 11 F 0.50000000000000 0.50000000000000 0.22385623436527 18.998 > 5 12 F 0.00000000000000 0.50000000000000 0.27614376563473 18.998 > 6 13 F 0.27614376563473 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.27614376563473 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.72385623436527 0.50000000000000 18.998 > 3 16 F 0.72385623436527 0.00000000000000 0.50000000000000 18.998 > 4 17 F 0.00000000000000 0.00000000000000 0.22385623436527 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.27614376563473 18.998 > 6 19 F 0.27614376563473 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.77614376563473 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.22385623436527 0.00000000000000 18.998 > 3 22 F 0.72385623436527 0.50000000000000 0.00000000000000 18.998 > 4 23 F 0.00000000000000 0.50000000000000 0.72385623436527 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.77614376563473 18.998 > 6 25 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 25 26 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 26 27 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 25 28 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 26 29 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 25 30 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 26 31 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 25 32 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 26 33 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 33 34 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 33 35 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 33 36 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.3244064 0.0000000 0.0000000 0.0000000 2.3244064 0.0000000 0.0000000 0.0000000 2.3244064-------------------------- Born effective charges -------------------------- 1 F -1.2873950 0.0000000 0.0000000 0.0000000 -0.5401586 0.0000000 0.0000000 0.0000000 -0.5401586 2 F -0.5401586 0.0000000 0.0000000 0.0000000 -1.2873950 0.0000000 0.0000000 0.0000000 -0.5401586 3 F -0.5401586 0.0000000 0.0000000 0.0000000 -1.2873950 0.0000000 0.0000000 0.0000000 -0.5401586 4 F -1.2873950 0.0000000 0.0000000 0.0000000 -0.5401586 0.0000000 0.0000000 0.0000000 -0.5401586 5 F -0.5401586 0.0000000 0.0000000 0.0000000 -0.5401586 0.0000000 0.0000000 0.0000000 -1.2873950 6 F -0.5401586 0.0000000 0.0000000 0.0000000 -0.5401586 0.0000000 0.0000000 0.0000000 -1.2873950 7 Rb 1.2301914 0.0000000 0.0000000 0.0000000 1.2301914 0.0000000 0.0000000 0.0000000 1.2301914 8 Rb 1.2301914 0.0000000 0.0000000 0.0000000 1.2301914 0.0000000 0.0000000 0.0000000 1.2301914 9 Pd 2.2750415 0.0000000 0.0000000 0.0000000 2.2750415 0.0000000 0.0000000 0.0000000 2.2750415----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 25, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000027 (yyy) -0.00000027 (yyy) -0.00000027 (yyy)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 00:24:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 00:24:07]-------------------------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 4.289486964999999 4.289486964999999 b 4.289486964999999 0.000000000000000 4.289486964999999 c 4.289486964999999 4.289486964999999 0.000000000000000Atomic positions (fractional): 1 F 0.22385623436527 0.77614376563473 0.77614376563473 18.998 2 F 0.77614376563473 0.22385623436527 0.77614376563473 18.998 3 F 0.22385623436527 0.77614376563473 0.22385623436527 18.998 4 F 0.77614376563473 0.22385623436527 0.22385623436527 18.998 5 F 0.22385623436527 0.22385623436527 0.77614376563473 18.998 6 F 0.77614376563473 0.77614376563473 0.22385623436527 18.998 7 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 8 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 9 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420-------------------------------- supercell ---------------------------------Lattice vectors: a 8.578973929999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.578973929999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.578973929999998Atomic positions (fractional): 1 F 0.77614376563473 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.27614376563473 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.72385623436527 0.00000000000000 18.998 > 3 4 F 0.22385623436527 0.00000000000000 0.00000000000000 18.998 > 4 5 F 0.50000000000000 0.00000000000000 0.72385623436527 18.998 > 5 6 F 0.00000000000000 0.00000000000000 0.77614376563473 18.998 > 6 7 F 0.77614376563473 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.77614376563473 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.22385623436527 0.50000000000000 18.998 > 3 10 F 0.22385623436527 0.50000000000000 0.50000000000000 18.998 > 4 11 F 0.50000000000000 0.50000000000000 0.22385623436527 18.998 > 5 12 F 0.00000000000000 0.50000000000000 0.27614376563473 18.998 > 6 13 F 0.27614376563473 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.27614376563473 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.72385623436527 0.50000000000000 18.998 > 3 16 F 0.72385623436527 0.00000000000000 0.50000000000000 18.998 > 4 17 F 0.00000000000000 0.00000000000000 0.22385623436527 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.27614376563473 18.998 > 6 19 F 0.27614376563473 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.77614376563473 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.22385623436527 0.00000000000000 18.998 > 3 22 F 0.72385623436527 0.50000000000000 0.00000000000000 18.998 > 4 23 F 0.00000000000000 0.50000000000000 0.72385623436527 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.77614376563473 18.998 > 6 25 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 25 26 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 26 27 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 25 28 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 26 29 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 25 30 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 26 31 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 25 32 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 26 33 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 33 34 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 33 35 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 33 36 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 2.3244064 0.0000000 0.0000000 0.0000000 2.3244064 0.0000000 0.0000000 0.0000000 2.3244064-------------------------- Born effective charges -------------------------- 1 F -1.2873950 0.0000000 0.0000000 0.0000000 -0.5401586 0.0000000 0.0000000 0.0000000 -0.5401586 2 F -0.5401586 0.0000000 0.0000000 0.0000000 -1.2873950 0.0000000 0.0000000 0.0000000 -0.5401586 3 F -0.5401586 0.0000000 0.0000000 0.0000000 -1.2873950 0.0000000 0.0000000 0.0000000 -0.5401586 4 F -1.2873950 0.0000000 0.0000000 0.0000000 -0.5401586 0.0000000 0.0000000 0.0000000 -0.5401586 5 F -0.5401586 0.0000000 0.0000000 0.0000000 -0.5401586 0.0000000 0.0000000 0.0000000 -1.2873950 6 F -0.5401586 0.0000000 0.0000000 0.0000000 -0.5401586 0.0000000 0.0000000 0.0000000 -1.2873950 7 Rb 1.2301914 0.0000000 0.0000000 0.0000000 1.2301914 0.0000000 0.0000000 0.0000000 1.2301914 8 Rb 1.2301914 0.0000000 0.0000000 0.0000000 1.2301914 0.0000000 0.0000000 0.0000000 1.2301914 9 Pd 2.2750415 0.0000000 0.0000000 0.0000000 2.2750415 0.0000000 0.0000000 0.0000000 2.2750415----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000027 (yyy) -0.00000027 (yyy) -0.00000027 (yyy)Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 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: 0.77, 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 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 1.964 ( 0.000 0.000 0.000) 0.000 1.964 ( 0.000 0.000 0.000) 0.000 1.964 ( 0.000 0.000 0.000) 0.000 2.278 ( 0.000 0.000 0.000) 0.000 2.278 ( 0.000 0.000 0.000) 0.000 2.278 ( 0.000 0.000 0.000) 0.000 2.498 ( 0.000 0.000 0.000) 0.000 2.498 ( 0.000 0.000 0.000) 0.000 2.498 ( 0.000 0.000 0.000) 0.000 6.425 ( 0.000 0.000 0.000) 0.000 6.425 ( 0.000 0.000 0.000) 0.000 6.425 ( 0.000 0.000 0.000) 0.000 6.798 ( 0.000 0.000 0.000) 0.000 6.798 ( 0.000 0.000 0.000) 0.000 6.798 ( 0.000 0.000 0.000) 0.000 8.285 ( 0.000 0.000 0.000) 0.000 8.285 ( 0.000 0.000 0.000) 0.000 8.285 ( 0.000 0.000 0.000) 0.000 15.945 ( 0.000 0.000 0.000) 0.000 15.945 ( 0.000 0.000 0.000) 0.000 16.465 ( 0.000 0.000 0.000) 0.000 17.803 ( 0.000 0.000 0.000) 0.000 17.803 ( 0.000 0.000 0.000) 0.000 17.803 ( 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 110Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.379 ( -10.582 10.582 10.582) 18.329 0.379 ( -10.582 10.582 10.582) 18.329 0.457 ( -13.072 13.072 13.072) 22.641 1.990 ( -1.419 1.419 1.419) 2.457 1.995 ( -1.574 1.574 1.574) 2.727 1.995 ( -1.574 1.574 1.574) 2.727 2.265 ( 0.608 -0.608 -0.608) 1.054 2.265 ( 0.608 -0.608 -0.608) 1.054 2.285 ( -0.362 0.362 0.362) 0.628 2.518 ( -1.050 1.050 1.050) 1.818 2.518 ( -1.050 1.050 1.050) 1.818 3.510 ( 2.935 -2.935 -2.935) 5.083 6.419 ( 0.332 -0.332 -0.332) 0.575 6.419 ( 0.332 -0.332 -0.332) 0.575 6.451 ( -1.430 1.430 1.430) 2.478 6.792 ( 0.317 -0.317 -0.317) 0.549 6.812 ( -0.724 0.724 0.724) 1.254 6.812 ( -0.724 0.724 0.724) 1.254 8.282 ( 0.149 -0.149 -0.149) 0.258 8.282 ( 0.149 -0.149 -0.149) 0.258 8.438 ( 0.005 -0.005 -0.005) 0.009 15.933 ( 0.632 -0.632 -0.632) 1.094 15.933 ( 0.632 -0.632 -0.632) 1.094 16.462 ( 0.186 -0.186 -0.186) 0.322 17.807 ( -0.233 0.233 0.233) 0.403 17.807 ( -0.233 0.233 0.233) 0.403 18.598 ( 0.891 -0.891 -0.891) 1.543======================= Grid point 2 (3/47) =======================q-point: ( 0.20 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.731 ( -9.442 9.442 9.442) 16.353 0.731 ( -9.442 9.442 9.442) 16.353 0.914 ( -13.025 13.025 13.025) 22.561 2.050 ( -1.011 1.011 1.011) 1.751 2.050 ( -1.011 1.011 1.011) 1.751 2.057 ( -2.241 2.241 2.241) 3.881 2.256 ( -0.506 0.506 0.506) 0.876 2.256 ( -0.506 0.506 0.506) 0.876 2.303 ( -0.672 0.672 0.672) 1.164 2.563 ( -1.414 1.414 1.414) 2.449 2.563 ( -1.414 1.414 1.414) 2.449 3.359 ( 5.642 -5.642 -5.642) 9.772 6.405 ( 0.396 -0.396 -0.396) 0.685 6.405 ( 0.396 -0.396 -0.396) 0.685 6.518 ( -2.268 2.268 2.268) 3.928 6.777 ( 0.520 -0.520 -0.520) 0.901 6.843 ( -0.983 0.983 0.983) 1.703 6.843 ( -0.983 0.983 0.983) 1.703 8.276 ( 0.211 -0.211 -0.211) 0.366 8.276 ( 0.211 -0.211 -0.211) 0.366 8.438 ( -0.008 0.008 0.008) 0.013 15.904 ( 0.977 -0.977 -0.977) 1.693 15.904 ( 0.977 -0.977 -0.977) 1.693 16.453 ( 0.311 -0.311 -0.311) 0.538 17.817 ( -0.334 0.334 0.334) 0.579 17.817 ( -0.334 0.334 0.334) 0.579 18.556 ( 1.447 -1.447 -1.447) 2.506======================= Grid point 3 (4/47) =======================q-point: ( 0.30 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 110Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.031 ( -7.539 7.539 7.539) 13.058 1.031 ( -7.539 7.539 7.539) 13.058 1.363 ( -12.532 12.532 12.532) 21.705 2.041 ( 1.290 -1.290 -1.290) 2.234 2.041 ( 1.290 -1.290 -1.290) 2.234 2.137 ( -2.181 2.181 2.181) 3.778 2.314 ( -2.483 2.483 2.483) 4.301 2.314 ( -2.483 2.483 2.483) 4.301 2.331 ( -0.924 0.924 0.924) 1.600 2.610 ( -1.154 1.154 1.154) 1.999 2.610 ( -1.154 1.154 1.154) 1.999 3.121 ( 7.873 -7.873 -7.873) 13.636 6.393 ( 0.273 -0.273 -0.273) 0.472 6.393 ( 0.273 -0.273 -0.273) 0.472 6.599 ( -2.217 2.217 2.217) 3.839 6.758 ( 0.529 -0.529 -0.529) 0.917 6.875 ( -0.800 0.800 0.800) 1.385 6.875 ( -0.800 0.800 0.800) 1.385 8.269 ( 0.172 -0.172 -0.172) 0.297 8.269 ( 0.172 -0.172 -0.172) 0.297 8.439 ( -0.028 0.028 0.028) 0.048 15.870 ( 0.926 -0.926 -0.926) 1.603 15.870 ( 0.926 -0.926 -0.926) 1.603 16.442 ( 0.323 -0.323 -0.323) 0.559 17.829 ( -0.286 0.286 0.286) 0.495 17.829 ( -0.286 0.286 0.286) 0.495 18.504 ( 1.454 -1.454 -1.454) 2.518======================= Grid point 4 (5/47) =======================q-point: ( 0.40 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.247 ( -4.577 4.577 4.577) 7.927 1.247 ( -4.577 4.577 4.577) 7.927 1.769 ( -10.068 10.068 10.068) 17.438 1.985 ( 1.587 -1.587 -1.587) 2.749 1.985 ( 1.587 -1.587 -1.587) 2.749 2.200 ( -1.322 1.322 1.322) 2.289 2.374 ( -1.795 1.795 1.795) 3.109 2.397 ( -1.939 1.939 1.939) 3.358 2.397 ( -1.939 1.939 1.939) 3.358 2.640 ( -0.555 0.555 0.555) 0.961 2.640 ( -0.555 0.555 0.555) 0.961 2.821 ( 8.969 -8.969 -8.969) 15.535 6.387 ( 0.122 -0.122 -0.122) 0.212 6.387 ( 0.122 -0.122 -0.122) 0.212 6.664 ( -1.347 1.347 1.347) 2.334 6.743 ( 0.332 -0.332 -0.332) 0.575 6.897 ( -0.416 0.416 0.416) 0.720 6.897 ( -0.416 0.416 0.416) 0.720 8.264 ( 0.085 -0.085 -0.085) 0.147 8.264 ( 0.085 -0.085 -0.085) 0.147 8.440 ( -0.027 0.027 0.027) 0.048 15.843 ( 0.548 -0.548 -0.548) 0.949 15.843 ( 0.548 -0.548 -0.548) 0.949 16.432 ( 0.206 -0.206 -0.206) 0.356 17.836 ( -0.154 0.154 0.154) 0.267 17.836 ( -0.154 0.154 0.154) 0.267 18.461 ( 0.902 -0.902 -0.902) 1.562======================= Grid point 5 (6/47) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 58Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.331 ( -0.000 0.000 0.000) 0.000 1.331 ( -0.000 0.000 0.000) 0.000 1.953 ( -0.000 0.000 0.000) 0.000 1.953 ( -0.000 0.000 0.000) 0.000 1.975 ( -0.000 0.000 0.000) 0.000 2.224 ( -0.000 0.000 0.000) 0.000 2.434 ( -0.000 0.000 0.000) 0.000 2.434 ( -0.000 0.000 0.000) 0.000 2.468 ( -0.000 0.000 0.000) 0.000 2.571 ( 0.000 -0.000 -0.000) 0.000 2.649 ( -0.000 0.000 0.000) 0.000 2.649 ( -0.000 0.000 0.000) 0.000 6.385 ( -0.000 0.000 0.000) 0.000 6.385 ( -0.000 0.000 0.000) 0.000 6.688 ( -0.000 0.000 0.000) 0.000 6.737 ( -0.000 0.000 0.000) 0.000 6.904 ( -0.000 0.000 0.000) 0.000 6.904 ( -0.000 0.000 0.000) 0.000 8.263 ( -0.000 0.000 0.000) 0.000 8.263 ( -0.000 0.000 0.000) 0.000 8.440 ( -0.000 0.000 0.000) 0.000 15.833 ( -0.000 0.000 0.000) 0.000 15.833 ( -0.000 0.000 0.000) 0.000 16.428 ( -0.000 0.000 0.000) 0.000 17.839 ( -0.000 0.000 0.000) 0.000 17.839 ( -0.000 0.000 0.000) 0.000 18.445 ( -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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.329 ( -0.000 0.000 14.175) 14.175 0.329 ( -0.000 0.000 14.175) 14.175 0.666 ( -0.000 0.000 27.827) 27.827 1.974 ( -0.000 0.000 0.795) 0.795 2.016 ( -0.000 0.000 3.965) 3.965 2.016 ( -0.000 0.000 3.965) 3.965 2.237 ( 0.000 -0.000 -3.483) 3.483 2.266 ( 0.000 -0.000 -0.911) 0.911 2.266 ( 0.000 -0.000 -0.911) 0.911 2.510 ( -0.000 0.000 1.043) 1.043 2.510 ( -0.000 0.000 1.043) 1.043 3.536 ( 0.000 -0.000 -2.245) 2.245 6.403 ( 0.000 -0.000 -1.873) 1.873 6.403 ( 0.000 -0.000 -1.873) 1.873 6.469 ( -0.000 0.000 3.607) 3.607 6.807 ( -0.000 0.000 0.727) 0.727 6.807 ( -0.000 0.000 0.727) 0.727 6.809 ( -0.000 0.000 0.902) 0.902 8.283 ( 0.000 -0.000 -0.108) 0.108 8.283 ( 0.000 -0.000 -0.108) 0.108 8.447 ( -0.000 0.000 0.715) 0.715 15.945 ( 0.000 -0.000 -0.018) 0.018 15.946 ( -0.000 0.000 0.242) 0.242 16.461 ( 0.000 -0.000 -0.328) 0.328 17.802 ( 0.000 -0.000 -0.025) 0.025 17.802 ( 0.000 -0.000 -0.025) 0.025 18.578 ( 0.000 -0.000 -3.122) 3.122======================= Grid point 13 (8/47) =======================q-point: ( 0.20 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.592 ( -7.537 7.537 11.334) 15.559 0.627 ( -9.737 9.737 11.392) 17.872 1.007 ( -2.301 2.301 25.207) 25.416 2.005 ( -1.595 1.595 0.748) 2.377 2.068 ( -0.160 0.160 2.716) 2.726 2.071 ( -0.597 0.597 3.480) 3.581 2.202 ( -1.270 1.270 -3.336) 3.789 2.261 ( -0.339 0.339 0.385) 0.615 2.285 ( -1.717 1.717 -0.231) 2.440 2.535 ( -0.849 0.849 1.218) 1.710 2.545 ( -1.578 1.578 0.824) 2.380 3.438 ( 5.008 -5.008 -3.489) 7.895 6.380 ( -0.274 0.274 -2.360) 2.392 6.402 ( -1.493 1.493 -2.136) 3.004 6.513 ( 0.051 -0.051 4.340) 4.341 6.796 ( 0.975 -0.975 0.628) 1.516 6.828 ( -0.821 0.821 0.914) 1.478 6.841 ( -0.876 0.876 1.356) 1.837 8.280 ( 0.205 -0.205 0.019) 0.291 8.280 ( 0.173 -0.173 -0.105) 0.266 8.449 ( 0.507 -0.507 0.791) 1.068 15.925 ( 1.782 -1.782 0.565) 2.582 15.933 ( 0.919 -0.919 -0.004) 1.300 16.455 ( 0.181 -0.181 -0.397) 0.472 17.806 ( -0.339 0.339 -0.046) 0.481 17.813 ( -0.703 0.703 0.141) 1.004 18.535 ( -0.036 0.036 -4.457) 4.457======================= Grid point 14 (9/47) =======================q-point: ( 0.30 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.897 ( -8.074 8.074 8.736) 14.377 0.982 ( -9.142 9.142 10.157) 16.441 1.354 ( -4.599 4.599 20.603) 21.605 2.035 ( -0.253 0.253 -0.892) 0.961 2.046 ( 1.181 -1.181 -3.298) 3.697 2.121 ( -1.570 1.570 1.675) 2.781 2.252 ( -3.492 3.492 0.930) 5.026 2.306 ( -1.611 1.611 3.078) 3.829 2.328 ( -1.271 1.271 1.435) 2.300 2.573 ( -1.207 1.207 1.063) 2.010 2.588 ( -1.741 1.741 -0.592) 2.533 3.236 ( 7.945 -7.945 -4.777) 12.209 6.363 ( -0.677 0.677 -2.344) 2.532 6.409 ( -0.562 0.562 -0.883) 1.188 6.570 ( -1.199 1.199 2.848) 3.314 6.779 ( 1.087 -1.087 0.685) 1.683 6.861 ( -0.961 0.961 0.923) 1.642 6.875 ( -0.669 0.669 1.221) 1.545 8.274 ( 0.246 -0.246 -0.062) 0.353 8.277 ( 0.275 -0.275 0.475) 0.614 8.445 ( 0.443 -0.443 0.453) 0.774 15.890 ( 1.844 -1.844 0.875) 2.750 15.905 ( 1.440 -1.440 0.039) 2.037 16.444 ( 0.276 -0.276 -0.385) 0.548 17.816 ( -0.504 0.504 -0.078) 0.717 17.833 ( -0.479 0.479 0.644) 0.935 18.479 ( -0.086 0.086 -5.168) 5.170======================= Grid point 15 (10/47) =======================q-point: ( 0.40 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.157 ( -6.270 6.270 6.713) 11.121 1.260 ( -4.433 4.433 9.259) 11.181 1.692 ( -6.660 6.660 12.886) 15.961 1.979 ( 0.258 -0.258 -2.972) 2.994 2.000 ( 1.227 -1.227 -2.075) 2.705 2.182 ( -1.907 1.907 0.976) 2.868 2.346 ( -2.759 2.759 1.379) 4.138 2.377 ( -1.330 1.330 2.313) 2.981 2.382 ( -1.592 1.592 2.321) 3.233 2.599 ( -1.118 1.118 -3.859) 4.170 2.615 ( -1.175 1.175 1.310) 2.116 2.972 ( 9.607 -9.607 -4.314) 14.255 6.357 ( -0.984 0.984 -2.012) 2.447 6.409 ( 0.306 -0.306 0.368) 0.569 6.625 ( -1.731 1.731 0.479) 2.494 6.764 ( 1.026 -1.026 0.949) 1.734 6.890 ( -0.635 0.635 0.789) 1.196 6.898 ( -0.298 0.298 0.720) 0.834 8.268 ( 0.211 -0.211 -0.035) 0.301 8.278 ( 0.428 -0.428 1.143) 1.294 8.439 ( 0.180 -0.180 -0.044) 0.258 15.865 ( 1.454 -1.454 1.554) 2.577 15.871 ( 1.411 -1.411 0.062) 1.996 16.434 ( 0.233 -0.233 -0.275) 0.429 17.826 ( -0.477 0.477 -0.080) 0.679 17.848 ( 0.059 -0.059 1.097) 1.100 18.425 ( -0.709 0.709 -5.214) 5.310======================= Grid point 16 (11/47) =======================q-point: ( 0.50 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.328 ( -2.333 2.333 4.499) 5.579 1.380 ( 1.530 -1.530 4.719) 5.192 1.847 ( -2.852 2.852 -3.572) 5.388 1.951 ( 0.600 -0.600 -1.758) 1.952 2.052 ( -1.470 1.470 7.104) 7.402 2.221 ( -0.762 0.762 0.238) 1.104 2.393 ( -1.700 1.700 -0.940) 2.581 2.417 ( -0.384 0.384 -0.634) 0.835 2.461 ( -1.441 1.441 3.516) 4.063 2.538 ( -0.533 0.533 -6.561) 6.604 2.657 ( -0.616 0.616 2.065) 2.241 2.739 ( 6.713 -6.713 -0.035) 9.494 6.361 ( -1.094 1.094 -1.482) 2.142 6.405 ( 0.739 -0.739 1.089) 1.509 6.654 ( -1.323 1.323 -1.824) 2.613 6.755 ( 0.802 -0.802 1.264) 1.698 6.906 ( 0.069 -0.069 0.108) 0.145 6.907 ( -0.143 0.143 0.621) 0.653 8.264 ( 0.112 -0.112 -0.045) 0.165 8.282 ( 0.669 -0.669 1.622) 1.878 8.436 ( -0.107 0.107 -0.403) 0.430 15.844 ( 0.887 -0.887 0.030) 1.254 15.859 ( 0.989 -0.989 2.415) 2.791 16.429 ( 0.066 -0.066 -0.080) 0.123 17.835 ( -0.311 0.311 -0.031) 0.441 17.854 ( 0.583 -0.583 1.155) 1.419 18.396 ( -1.751 1.751 -4.485) 5.123======================= Grid point 17 (12/47) =======================q-point: (-0.40 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.299 ( 5.872 -5.872 -2.656) 8.719 1.350 ( 3.568 -3.568 1.482) 5.259 1.844 ( 1.902 -1.902 -4.322) 5.090 1.952 ( -1.730 1.730 -0.108) 2.450 2.004 ( 4.404 -4.404 -1.774) 6.475 2.220 ( 0.886 -0.886 -0.242) 1.276 2.386 ( 0.938 -0.938 -3.149) 3.417 2.406 ( 1.375 -1.375 -0.635) 2.045 2.416 ( 0.189 -0.189 -1.325) 1.352 2.596 ( 0.522 -0.522 -1.953) 2.088 2.683 ( 0.630 -0.630 2.130) 2.309 2.744 ( -6.674 6.674 7.362) 11.971 6.373 ( -1.018 1.018 -0.837) 1.666 6.401 ( 0.851 -0.851 1.435) 1.874 6.643 ( -0.388 0.388 -3.535) 3.578 6.756 ( 0.465 -0.465 1.445) 1.587 6.898 ( 0.390 -0.390 -0.495) 0.742 6.910 ( 0.401 -0.401 0.432) 0.713 8.262 ( -0.021 0.021 -0.055) 0.063 8.284 ( 0.774 -0.774 1.579) 1.921 8.435 ( -0.241 0.241 -0.377) 0.508 15.833 ( 0.051 -0.051 -0.027) 0.076 15.874 ( 0.574 -0.574 3.072) 3.177 16.430 ( -0.144 0.144 0.122) 0.238 17.840 ( -0.056 0.056 0.036) 0.088 17.848 ( 0.832 -0.832 0.669) 1.353 18.404 ( -2.707 2.707 -3.094) 4.922======================= Grid point 18 (13/47) =======================q-point: (-0.30 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.073 ( 8.010 -8.010 -7.438) 13.552 1.211 ( 8.236 -8.236 -0.730) 11.670 1.565 ( 12.915 -12.915 -6.092) 19.254 1.998 ( -2.329 2.329 -0.804) 3.390 2.013 ( -2.507 2.507 1.002) 3.685 2.178 ( 2.326 -2.326 -0.083) 3.291 2.309 ( 1.771 -1.771 -4.242) 4.926 2.347 ( 2.687 -2.687 -1.005) 3.931 2.390 ( 2.266 -2.266 0.981) 3.351 2.548 ( -0.583 0.583 -4.515) 4.590 2.673 ( 1.986 -1.986 1.427) 3.150 3.027 ( -8.513 8.513 7.166) 14.010 6.389 ( -0.839 0.839 -0.204) 1.203 6.400 ( 0.697 -0.697 1.605) 1.884 6.593 ( 0.626 -0.626 -4.260) 4.351 6.766 ( 0.116 -0.116 1.400) 1.410 6.876 ( 0.682 -0.682 -1.008) 1.395 6.898 ( 0.948 -0.948 0.204) 1.356 8.264 ( -0.171 0.171 -0.028) 0.244 8.283 ( 0.591 -0.591 1.127) 1.403 8.438 ( -0.169 0.169 -0.071) 0.249 15.842 ( -0.828 0.828 -0.052) 1.173 15.901 ( 0.254 -0.254 3.143) 3.163 16.437 ( -0.307 0.307 0.223) 0.487 17.833 ( 0.739 -0.739 -0.040) 1.046 17.838 ( 0.237 -0.237 0.066) 0.341 18.447 ( -3.139 3.139 -1.596) 4.718======================= Grid point 19 (14/47) =======================q-point: (-0.20 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.771 ( 9.516 -9.516 -8.408) 15.868 0.968 ( 11.275 -11.275 -1.305) 15.998 1.178 ( 15.096 -15.096 -3.524) 21.637 2.033 ( -1.062 1.062 -0.888) 1.745 2.056 ( 0.144 -0.144 -0.403) 0.452 2.126 ( 2.680 -2.680 1.480) 4.069 2.227 ( 0.482 -0.482 -3.245) 3.316 2.269 ( 2.051 -2.051 -1.539) 3.283 2.347 ( 2.339 -2.339 1.057) 3.472 2.520 ( -0.692 0.692 -3.083) 3.235 2.628 ( 2.765 -2.765 0.538) 3.948 3.279 ( -7.067 7.067 4.294) 10.877 6.406 ( -0.617 0.617 0.186) 0.892 6.407 ( 0.352 -0.352 1.576) 1.653 6.523 ( 1.279 -1.279 -3.587) 4.017 6.781 ( -0.117 0.117 1.079) 1.092 6.845 ( 0.856 -0.856 -1.144) 1.666 6.872 ( 1.372 -1.372 0.008) 1.940 8.269 ( -0.291 0.291 0.009) 0.412 8.283 ( 0.264 -0.264 0.570) 0.681 8.441 ( -0.020 0.020 0.156) 0.158 15.868 ( -1.434 1.434 -0.030) 2.029 15.930 ( 0.058 -0.058 2.247) 2.248 16.448 ( -0.367 0.367 0.167) 0.546 17.815 ( 0.464 -0.464 -0.419) 0.779 17.830 ( 0.479 -0.479 0.043) 0.678 18.507 ( -2.918 2.918 -0.530) 4.161======================= Grid point 20 (15/47) =======================q-point: (-0.10 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 170Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.472 ( 10.416 -10.416 0.000) 14.730 0.669 ( 13.346 -13.346 0.000) 18.874 0.789 ( 16.331 -16.331 0.000) 23.095 2.016 ( 1.900 -1.900 0.000) 2.686 2.020 ( 1.426 -1.426 0.000) 2.016 2.060 ( 3.402 -3.402 0.000) 4.811 2.234 ( -1.619 1.619 -0.000) 2.289 2.242 ( -0.526 0.526 -0.000) 0.743 2.309 ( 1.431 -1.431 0.000) 2.024 2.508 ( 0.022 -0.022 0.000) 0.032 2.566 ( 2.588 -2.588 0.000) 3.660 3.446 ( -4.915 4.915 -0.000) 6.950 6.416 ( -0.113 0.113 -0.000) 0.160 6.419 ( -0.344 0.344 -0.000) 0.487 6.465 ( 1.412 -1.412 0.000) 1.997 6.793 ( -0.192 0.192 -0.000) 0.271 6.817 ( 0.757 -0.757 0.000) 1.071 6.838 ( 1.427 -1.427 0.000) 2.018 8.276 ( -0.309 0.309 -0.000) 0.437 8.284 ( 0.018 -0.018 0.000) 0.025 8.441 ( 0.080 -0.080 0.000) 0.113 15.904 ( -1.499 1.499 -0.000) 2.119 15.945 ( -0.013 0.013 -0.000) 0.018 16.457 ( -0.321 0.321 -0.000) 0.454 17.804 ( 0.171 -0.171 0.000) 0.242 17.818 ( 0.545 -0.545 0.000) 0.770 18.564 ( -2.130 2.130 -0.000) 3.012======================= Grid point 23 (16/47) =======================q-point: ( 0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 102Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.661 ( -0.000 0.000 14.230) 14.230 0.661 ( -0.000 0.000 14.230) 14.230 1.282 ( -0.000 0.000 24.742) 24.742 1.999 ( -0.000 0.000 1.270) 1.270 2.090 ( -0.000 0.000 0.142) 0.142 2.090 ( -0.000 0.000 0.142) 0.142 2.122 ( 0.000 -0.000 -6.111) 6.111 2.272 ( -0.000 0.000 3.044) 3.044 2.272 ( -0.000 0.000 3.044) 3.044 2.545 ( -0.000 0.000 1.855) 1.855 2.545 ( -0.000 0.000 1.855) 1.855 3.455 ( 0.000 -0.000 -4.689) 4.689 6.344 ( 0.000 -0.000 -2.956) 2.956 6.344 ( 0.000 -0.000 -2.956) 2.956 6.582 ( -0.000 0.000 5.785) 5.785 6.828 ( -0.000 0.000 0.985) 0.985 6.828 ( -0.000 0.000 0.985) 0.985 6.837 ( -0.000 0.000 1.450) 1.450 8.281 ( 0.000 -0.000 -0.089) 0.089 8.281 ( 0.000 -0.000 -0.089) 0.089 8.468 ( -0.000 0.000 0.959) 0.959 15.944 ( 0.000 -0.000 -0.029) 0.029 15.964 ( -0.000 0.000 1.451) 1.451 16.452 ( 0.000 -0.000 -0.393) 0.393 17.802 ( 0.000 -0.000 -0.028) 0.028 17.802 ( 0.000 -0.000 -0.028) 0.028 18.471 ( 0.000 -0.000 -5.967) 5.967======================= Grid point 24 (17/47) =======================q-point: ( 0.30 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.877 ( -4.191 4.191 12.789) 14.096 0.914 ( -6.899 6.899 12.885) 16.162 1.559 ( -0.254 0.254 21.632) 21.635 2.019 ( 1.218 -1.218 -5.830) 6.079 2.021 ( -0.337 0.337 0.044) 0.478 2.082 ( -1.400 1.400 -2.436) 3.139 2.137 ( -4.521 4.521 -3.901) 7.490 2.332 ( -0.490 0.490 5.492) 5.535 2.336 ( -0.776 0.776 5.104) 5.220 2.569 ( -0.169 0.169 1.276) 1.298 2.573 ( -0.453 0.453 1.857) 1.965 3.335 ( 4.824 -4.824 -5.445) 8.729 6.316 ( -0.575 0.575 -2.976) 3.085 6.337 ( -2.199 2.199 -3.124) 4.408 6.634 ( 1.316 -1.316 5.572) 5.874 6.818 ( 1.191 -1.191 1.183) 2.059 6.851 ( -0.819 0.819 0.991) 1.525 6.872 ( -0.834 0.834 1.205) 1.686 8.278 ( 0.161 -0.161 -0.040) 0.231 8.282 ( -0.153 0.153 0.210) 0.301 8.469 ( 0.755 -0.755 0.805) 1.337 15.933 ( 0.880 -0.880 -0.009) 1.245 15.960 ( 1.981 -1.981 2.481) 3.743 16.446 ( 0.185 -0.185 -0.349) 0.436 17.805 ( -0.310 0.310 -0.037) 0.439 17.817 ( -1.118 1.118 0.215) 1.596 18.398 ( -0.296 0.296 -7.039) 7.051======================= Grid point 25 (18/47) =======================q-point: ( 0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.125 ( -4.923 4.923 10.583) 12.668 1.233 ( -7.480 7.480 11.305) 15.482 1.781 ( 0.290 -0.290 13.483) 13.489 1.935 ( -0.456 0.456 -3.676) 3.732 1.990 ( 0.572 -0.572 -3.604) 3.693 2.121 ( -2.886 2.886 -0.818) 4.163 2.218 ( -6.183 6.183 -4.187) 9.695 2.403 ( -0.166 0.166 4.726) 4.732 2.406 ( -0.017 0.017 4.765) 4.765 2.570 ( 0.759 -0.759 -0.348) 1.128 2.610 ( -0.927 0.927 1.817) 2.241 3.124 ( 7.515 -7.515 -5.078) 11.778 6.303 ( -1.154 1.154 -2.604) 3.073 6.363 ( -2.729 2.729 -2.601) 4.654 6.652 ( 1.747 -1.747 3.748) 4.488 6.805 ( 1.208 -1.208 1.402) 2.210 6.883 ( -0.846 0.846 0.912) 1.504 6.898 ( -0.437 0.437 0.715) 0.946 8.273 ( 0.244 -0.244 -0.015) 0.346 8.295 ( -0.301 0.301 0.977) 1.066 8.454 ( 0.972 -0.972 0.302) 1.407 15.906 ( 1.399 -1.399 0.026) 1.978 15.942 ( 2.388 -2.388 3.364) 4.767 16.437 ( 0.241 -0.241 -0.259) 0.428 17.814 ( -0.478 0.478 -0.050) 0.678 17.852 ( -1.056 1.056 1.111) 1.862 18.325 ( -0.938 0.938 -7.684) 7.798======================= Grid point 26 (19/47) =======================q-point: ( 0.50 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.336 ( -3.260 3.260 8.329) 9.520 1.475 ( -1.480 1.480 9.129) 9.366 1.771 ( 0.622 -0.622 -3.956) 4.052 1.930 ( 0.328 -0.328 -4.280) 4.305 2.060 ( -4.258 4.258 7.025) 9.253 2.176 ( -2.485 2.485 -0.982) 3.649 2.306 ( -5.014 5.014 -5.062) 8.712 2.434 ( 1.144 -1.144 2.150) 2.691 2.444 ( 0.078 -0.078 3.155) 3.157 2.528 ( 2.105 -2.105 -0.134) 2.980 2.659 ( -1.295 1.295 2.076) 2.769 2.894 ( 7.476 -7.476 -3.113) 11.021 6.308 ( -1.542 1.542 -1.972) 2.941 6.398 ( -2.075 2.075 -1.140) 3.149 6.640 ( 1.559 -1.559 0.830) 2.357 6.796 ( 1.101 -1.101 1.590) 2.226 6.908 ( -0.489 0.489 0.689) 0.976 6.908 ( -0.004 0.004 0.140) 0.140 8.267 ( 0.227 -0.227 -0.034) 0.322 8.316 ( 0.043 -0.043 1.921) 1.922 8.433 ( 0.615 -0.615 -0.508) 1.007 15.872 ( 1.408 -1.408 0.031) 1.991 15.932 ( 1.985 -1.985 3.708) 4.650 16.430 ( 0.141 -0.141 -0.097) 0.221 17.825 ( -0.486 0.486 -0.035) 0.688 17.884 ( 0.094 -0.094 2.066) 2.070 18.273 ( -2.413 2.413 -7.413) 8.161======================= Grid point 27 (20/47) =======================q-point: (-0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.443 ( 1.259 -1.259 4.834) 5.152 1.449 ( 7.385 -7.385 0.778) 10.472 1.793 ( -3.186 3.186 0.448) 4.528 1.898 ( -1.652 1.652 -2.669) 3.547 2.097 ( 4.721 -4.721 -4.307) 7.945 2.210 ( -1.328 1.328 -0.899) 2.082 2.335 ( -3.106 3.106 -1.224) 4.560 2.402 ( 2.396 -2.396 -0.339) 3.405 2.482 ( 2.332 -2.332 2.030) 3.872 2.557 ( -4.762 4.762 2.093) 7.052 2.708 ( -0.619 0.619 1.813) 2.013 2.734 ( 2.967 -2.967 -0.123) 4.198 6.328 ( -1.661 1.661 -1.204) 2.639 6.431 ( -0.732 0.732 1.034) 1.463 6.600 ( 1.017 -1.017 -2.311) 2.722 6.791 ( 0.884 -0.884 1.519) 1.967 6.903 ( 0.377 -0.377 -0.325) 0.625 6.921 ( -0.025 0.025 0.447) 0.449 8.262 ( 0.123 -0.123 -0.054) 0.182 8.330 ( 1.025 -1.025 2.186) 2.623 8.420 ( -0.327 0.327 -0.955) 1.061 15.845 ( 0.919 -0.919 0.003) 1.299 15.934 ( 1.325 -1.325 3.310) 3.804 16.429 ( -0.045 0.045 0.072) 0.096 17.835 ( -0.349 0.349 0.003) 0.493 17.889 ( 1.400 -1.400 1.691) 2.603 18.274 ( -4.040 4.040 -5.266) 7.770======================= Grid point 28 (21/47) =======================q-point: (-0.30 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.231 ( 9.789 -9.789 -2.231) 14.022 1.384 ( 6.218 -6.218 0.995) 8.850 1.790 ( 8.969 -8.969 -0.517) 12.695 1.929 ( -1.132 1.132 -2.919) 3.329 1.948 ( -3.473 3.473 -0.154) 4.914 2.216 ( 0.273 -0.273 -0.028) 0.387 2.323 ( 3.077 -3.077 -1.699) 4.671 2.382 ( -0.721 0.721 -1.016) 1.440 2.447 ( 2.226 -2.226 2.751) 4.181 2.534 ( 3.149 -3.149 -2.873) 5.300 2.722 ( 0.832 -0.832 0.952) 1.514 2.878 ( -9.156 9.156 3.249) 13.350 6.356 ( -1.521 1.521 -0.463) 2.201 6.454 ( 0.969 -0.969 3.162) 3.446 6.545 ( 0.156 -0.156 -4.407) 4.413 6.789 ( 0.529 -0.529 1.039) 1.281 6.884 ( 0.730 -0.730 -0.507) 1.150 6.919 ( 0.517 -0.517 0.208) 0.761 8.261 ( -0.034 0.034 -0.034) 0.059 8.319 ( 1.324 -1.324 1.046) 2.144 8.426 ( -0.674 0.674 -0.314) 1.003 15.832 ( 0.082 -0.082 -0.017) 0.117 15.944 ( 0.667 -0.667 2.071) 2.276 16.433 ( -0.221 0.221 0.116) 0.334 17.840 ( -0.091 0.091 0.022) 0.131 17.864 ( 1.645 -1.645 0.492) 2.378 18.333 ( -4.494 4.494 -2.182) 6.719======================= Grid point 29 (22/47) =======================q-point: (-0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 171Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.970 ( 10.761 -10.761 0.000) 15.218 1.204 ( 9.262 -9.262 0.000) 13.098 1.496 ( 13.678 -13.678 0.000) 19.344 1.981 ( -2.692 2.692 -0.000) 3.807 2.025 ( -2.670 2.670 -0.000) 3.776 2.197 ( 1.731 -1.731 0.000) 2.447 2.235 ( 2.749 -2.749 0.000) 3.887 2.330 ( 3.363 -3.363 0.000) 4.756 2.423 ( 3.455 -3.455 0.000) 4.886 2.475 ( -1.287 1.287 -0.000) 1.820 2.691 ( 2.197 -2.197 0.000) 3.107 3.116 ( -8.949 8.949 -0.000) 12.656 6.385 ( -1.168 1.168 -0.000) 1.651 6.445 ( 1.581 -1.581 0.000) 2.236 6.512 ( 0.085 -0.085 0.000) 0.121 6.788 ( 0.130 -0.130 0.000) 0.184 6.860 ( 0.971 -0.971 0.000) 1.373 6.901 ( 1.052 -1.052 0.000) 1.488 8.263 ( -0.193 0.193 -0.000) 0.273 8.299 ( 0.812 -0.812 0.000) 1.149 8.437 ( -0.358 0.358 -0.000) 0.506 15.841 ( -0.820 0.820 -0.000) 1.160 15.947 ( 0.208 -0.208 0.000) 0.294 16.440 ( -0.334 0.334 -0.000) 0.472 17.832 ( 1.151 -1.151 0.000) 1.628 17.839 ( 0.225 -0.225 0.000) 0.319 18.421 ( -3.953 3.953 -0.000) 5.591======================= Grid point 34 (23/47) =======================q-point: ( 0.30 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.989 ( -0.000 0.000 13.884) 13.884 0.989 ( -0.000 0.000 13.884) 13.884 1.808 ( -0.000 0.000 20.120) 20.120 1.967 ( 0.000 -0.000 -6.817) 6.817 2.008 ( 0.000 -0.000 -6.039) 6.039 2.008 ( 0.000 -0.000 -6.039) 6.039 2.029 ( -0.000 0.000 1.251) 1.251 2.398 ( -0.000 0.000 6.288) 6.288 2.398 ( -0.000 0.000 6.288) 6.288 2.589 ( -0.000 0.000 1.752) 1.752 2.589 ( -0.000 0.000 1.752) 1.752 3.318 ( 0.000 -0.000 -6.941) 6.941 6.273 ( 0.000 -0.000 -2.931) 2.931 6.273 ( 0.000 -0.000 -2.931) 2.931 6.721 ( -0.000 0.000 5.723) 5.723 6.850 ( -0.000 0.000 0.827) 0.827 6.850 ( -0.000 0.000 0.827) 0.827 6.872 ( -0.000 0.000 1.440) 1.440 8.280 ( -0.000 0.000 0.013) 0.013 8.280 ( -0.000 0.000 0.013) 0.013 8.488 ( -0.000 0.000 0.685) 0.685 15.943 ( 0.000 -0.000 -0.028) 0.028 16.019 ( -0.000 0.000 3.201) 3.201 16.444 ( 0.000 -0.000 -0.267) 0.267 17.801 ( 0.000 -0.000 -0.012) 0.012 17.801 ( 0.000 -0.000 -0.012) 0.012 18.310 ( 0.000 -0.000 -7.456) 7.456======================= Grid point 35 (24/47) =======================q-point: ( 0.40 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.177 ( -2.347 2.347 12.760) 13.185 1.216 ( -5.357 5.357 12.880) 14.943 1.871 ( 1.083 -1.083 -6.087) 6.277 1.932 ( -0.229 0.229 -7.110) 7.117 1.950 ( -0.424 0.424 1.883) 1.976 2.053 ( -3.244 3.244 6.791) 8.195 2.063 ( -1.631 1.631 0.570) 2.376 2.467 ( 0.193 -0.193 5.382) 5.389 2.469 ( 0.015 -0.015 5.503) 5.503 2.598 ( 0.813 -0.813 0.985) 1.514 2.612 ( -0.443 0.443 1.291) 1.435 3.187 ( 3.832 -3.832 -6.979) 8.836 6.250 ( -0.738 0.738 -2.438) 2.652 6.268 ( -2.166 2.166 -2.593) 4.013 6.753 ( 2.220 -2.220 4.282) 5.310 6.846 ( 0.902 -0.902 1.047) 1.650 6.872 ( -0.893 0.893 0.889) 1.544 6.896 ( -0.471 0.471 0.827) 1.061 8.278 ( 0.176 -0.176 0.036) 0.251 8.289 ( -0.649 0.649 0.283) 0.960 8.483 ( 0.898 -0.898 0.432) 1.342 15.933 ( 0.848 -0.848 -0.010) 1.199 16.036 ( 1.815 -1.815 3.720) 4.519 16.439 ( 0.187 -0.187 -0.185) 0.323 17.805 ( -0.286 0.286 -0.014) 0.405 17.825 ( -1.783 1.783 0.453) 2.562 18.223 ( -0.014 0.014 -7.428) 7.428======================= Grid point 36 (25/47) =======================q-point: ( 0.50 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.378 ( -2.640 2.640 10.780) 11.408 1.500 ( -5.890 5.890 11.296) 14.035 1.772 ( 2.420 -2.420 -4.255) 5.461 1.856 ( -0.732 0.732 -7.561) 7.632 1.988 ( -5.034 5.034 -5.206) 8.820 2.111 ( -2.159 2.159 -0.089) 3.054 2.190 ( -1.525 1.525 6.001) 6.377 2.501 ( 1.467 -1.467 3.214) 3.825 2.512 ( 1.408 -1.408 3.569) 4.087 2.578 ( 1.390 -1.390 1.181) 2.294 2.646 ( -1.375 1.375 1.118) 2.243 3.000 ( 5.647 -5.647 -5.264) 9.566 6.251 ( -1.387 1.387 -1.673) 2.578 6.307 ( -3.305 3.305 -1.918) 5.052 6.725 ( 3.305 -3.305 2.293) 5.206 6.837 ( 0.956 -0.956 1.162) 1.782 6.901 ( -0.705 0.705 0.650) 1.189 6.909 ( -0.115 0.115 0.193) 0.252 8.273 ( 0.280 -0.280 0.012) 0.396 8.317 ( -1.178 1.178 0.793) 1.845 8.458 ( 1.476 -1.476 0.026) 2.087 15.906 ( 1.373 -1.373 0.010) 1.942 16.028 ( 2.405 -2.405 3.427) 4.829 16.433 ( 0.198 -0.198 -0.075) 0.290 17.813 ( -0.463 0.463 -0.017) 0.655 17.889 ( -2.172 2.172 2.197) 3.776 18.142 ( -0.650 0.650 -7.428) 7.485======================= Grid point 37 (26/47) =======================q-point: (-0.40 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.524 ( -0.147 0.147 6.726) 6.729 1.628 ( 6.238 -6.238 1.089) 8.888 1.732 ( -3.782 3.782 3.709) 6.508 1.806 ( -2.224 2.224 -5.369) 6.222 2.049 ( -4.439 4.439 -5.864) 8.591 2.158 ( -2.061 2.061 -0.403) 2.943 2.270 ( -1.907 1.907 1.533) 3.102 2.472 ( 2.867 -2.867 0.914) 4.157 2.499 ( 0.197 -0.197 1.183) 1.215 2.572 ( 1.680 -1.680 2.502) 3.450 2.696 ( -1.627 1.627 0.868) 2.459 2.823 ( 5.277 -5.277 -2.441) 7.852 6.274 ( -1.776 1.776 -0.798) 2.635 6.372 ( -3.498 3.498 -0.758) 5.005 6.657 ( 3.800 -3.800 0.458) 5.393 6.827 ( 0.947 -0.947 0.860) 1.591 6.907 ( 0.229 -0.229 -0.144) 0.354 6.920 ( -0.400 0.400 0.280) 0.631 8.266 ( 0.260 -0.260 -0.015) 0.369 8.357 ( -1.100 1.100 1.308) 2.032 8.417 ( 1.566 -1.566 -0.701) 2.323 15.873 ( 1.410 -1.410 0.007) 1.994 16.007 ( 2.081 -2.081 2.058) 3.591 16.429 ( 0.067 -0.067 0.024) 0.098 17.825 ( -0.495 0.495 -0.006) 0.699 17.947 ( 1.001 -1.001 3.104) 3.411 18.109 ( -4.180 4.180 -5.721) 8.226======================= Grid point 39 (27/47) =======================q-point: (-0.30 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 170Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.446 ( 9.110 -9.110 0.000) 12.883 1.512 ( 3.826 -3.826 0.000) 5.411 1.836 ( -3.172 3.172 -0.000) 4.486 1.856 ( -3.937 3.937 -0.000) 5.568 1.995 ( 5.778 -5.778 0.000) 8.171 2.197 ( -1.458 1.458 -0.000) 2.062 2.328 ( -2.542 2.542 -0.000) 3.595 2.399 ( 3.602 -3.602 0.000) 5.094 2.534 ( 2.851 -2.851 0.000) 4.032 2.558 ( -1.684 1.684 -0.000) 2.382 2.730 ( -0.653 0.653 -0.000) 0.923 2.738 ( -1.456 1.456 -0.000) 2.059 6.313 ( -1.828 1.828 -0.000) 2.585 6.445 ( -2.885 2.885 -0.000) 4.081 6.569 ( 3.623 -3.623 0.000) 5.124 6.812 ( 0.819 -0.819 0.000) 1.159 6.897 ( 0.533 -0.533 0.000) 0.753 6.926 ( 0.004 -0.004 0.000) 0.006 8.262 ( 0.133 -0.133 0.000) 0.188 8.365 ( 1.928 -1.928 0.000) 2.727 8.400 ( -1.272 1.272 -0.000) 1.799 15.845 ( 0.932 -0.932 0.000) 1.317 15.979 ( 1.346 -1.346 0.000) 1.904 16.430 ( -0.091 0.091 -0.000) 0.129 17.835 ( -0.364 0.364 -0.000) 0.515 17.915 ( 2.303 -2.303 0.000) 3.257 18.200 ( -5.429 5.429 -0.000) 7.677======================= Grid point 46 (28/47) =======================q-point: ( 0.40 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 102Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.303 ( -0.000 0.000 12.848) 12.848 1.303 ( -0.000 0.000 12.848) 12.848 1.827 ( 0.000 -0.000 -4.652) 4.652 1.832 ( 0.000 -0.000 -8.927) 8.927 1.832 ( 0.000 -0.000 -8.927) 8.927 2.054 ( -0.000 0.000 0.764) 0.764 2.206 ( -0.000 0.000 13.520) 13.520 2.528 ( -0.000 0.000 4.486) 4.486 2.528 ( -0.000 0.000 4.486) 4.486 2.618 ( -0.000 0.000 0.498) 0.498 2.618 ( -0.000 0.000 0.498) 0.498 3.146 ( 0.000 -0.000 -7.236) 7.236 6.216 ( 0.000 -0.000 -1.812) 1.812 6.216 ( 0.000 -0.000 -1.812) 1.812 6.832 ( -0.000 0.000 3.507) 3.507 6.865 ( -0.000 0.000 0.452) 0.452 6.865 ( -0.000 0.000 0.452) 0.452 6.900 ( -0.000 0.000 0.885) 0.885 8.281 ( -0.000 0.000 0.057) 0.057 8.281 ( -0.000 0.000 0.057) 0.057 8.499 ( -0.000 0.000 0.273) 0.273 15.943 ( 0.000 -0.000 -0.017) 0.017 16.100 ( -0.000 0.000 3.214) 3.214 16.440 ( 0.000 -0.000 -0.110) 0.110 17.801 ( -0.000 0.000 0.001) 0.001 17.801 ( -0.000 0.000 0.001) 0.001 18.149 ( 0.000 -0.000 -5.686) 5.686======================= Grid point 47 (29/47) =======================q-point: ( 0.50 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.462 ( -1.251 1.251 11.291) 11.429 1.506 ( -4.583 4.583 11.770) 13.437 1.733 ( -0.937 0.937 -9.452) 9.544 1.744 ( -1.282 1.282 -6.712) 6.953 1.799 ( -1.753 1.753 -5.703) 6.218 2.075 ( -1.161 1.161 0.309) 1.671 2.302 ( 2.273 -2.273 6.961) 7.667 2.564 ( 0.845 -0.845 2.625) 2.884 2.573 ( 0.345 -0.345 3.058) 3.096 2.609 ( 0.560 -0.560 -0.057) 0.794 2.626 ( -0.785 0.785 -0.096) 1.114 3.038 ( 2.854 -2.854 -4.630) 6.142 6.210 ( -0.807 0.807 -0.936) 1.477 6.225 ( -2.046 2.046 -1.001) 3.061 6.820 ( 2.613 -2.613 1.367) 3.940 6.863 ( 0.481 -0.481 0.402) 0.791 6.891 ( -0.805 0.805 0.575) 1.275 6.909 ( -0.059 0.059 0.300) 0.311 8.279 ( 0.198 -0.198 0.029) 0.282 8.294 ( -0.998 0.998 0.134) 1.417 8.489 ( 0.973 -0.973 0.107) 1.381 15.933 ( 0.831 -0.831 -0.005) 1.176 16.110 ( 1.670 -1.670 1.971) 3.076 16.437 ( 0.175 -0.175 -0.043) 0.251 17.804 ( -0.275 0.275 -0.001) 0.388 17.837 ( -2.893 2.893 0.474) 4.118 18.085 ( 0.896 -0.896 -3.626) 3.841======================= Grid point 48 (30/47) =======================q-point: (-0.40 -0.60 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 171Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.576 ( -0.451 0.451 -0.000) 0.638 1.689 ( -1.670 1.670 -0.000) 2.362 1.695 ( -2.675 2.675 -0.000) 3.782 1.748 ( 1.748 -1.748 0.000) 2.473 1.819 ( -9.249 9.249 -0.000) 13.080 2.111 ( -1.766 1.766 -0.000) 2.498 2.284 ( 1.717 -1.717 0.000) 2.429 2.540 ( 2.243 -2.243 0.000) 3.172 2.547 ( 2.435 -2.435 0.000) 3.443 2.613 ( 0.319 -0.319 0.000) 0.450 2.659 ( -1.791 1.791 -0.000) 2.532 2.922 ( 4.600 -4.600 0.000) 6.505 6.231 ( -1.456 1.456 -0.000) 2.059 6.283 ( -3.370 3.370 -0.000) 4.766 6.753 ( 3.741 -3.741 0.000) 5.290 6.852 ( 0.745 -0.745 0.000) 1.054 6.910 ( -0.584 0.584 -0.000) 0.826 6.910 ( 0.088 -0.088 0.000) 0.125 8.273 ( 0.302 -0.302 0.000) 0.427 8.327 ( -1.618 1.618 -0.000) 2.289 8.458 ( 1.725 -1.725 0.000) 2.440 15.906 ( 1.366 -1.366 0.000) 1.931 16.073 ( 2.363 -2.363 0.000) 3.341 16.432 ( 0.167 -0.167 0.000) 0.236 17.813 ( -0.459 0.459 -0.000) 0.650 17.940 ( -5.143 5.143 -0.000) 7.274 18.024 ( 2.050 -2.050 0.000) 2.900======================= Grid point 60 (31/47) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.551 ( -0.000 0.000 0.000) 0.000 1.551 ( -0.000 0.000 0.000) 0.000 1.629 ( 0.000 -0.000 -0.000) 0.000 1.629 ( 0.000 -0.000 -0.000) 0.000 1.770 ( -0.000 0.000 0.000) 0.000 2.063 ( -0.000 0.000 0.000) 0.000 2.383 ( -0.000 0.000 0.000) 0.000 2.594 ( -0.000 0.000 0.000) 0.000 2.594 ( -0.000 0.000 0.000) 0.000 2.611 ( 0.000 -0.000 -0.000) 0.000 2.611 ( 0.000 -0.000 -0.000) 0.000 3.041 ( -0.000 0.000 0.000) 0.000 6.194 ( -0.000 0.000 0.000) 0.000 6.194 ( -0.000 0.000 0.000) 0.000 6.870 ( -0.000 0.000 0.000) 0.000 6.870 ( -0.000 0.000 0.000) 0.000 6.874 ( -0.000 0.000 0.000) 0.000 6.911 ( -0.000 0.000 0.000) 0.000 8.282 ( -0.000 0.000 0.000) 0.000 8.282 ( -0.000 0.000 0.000) 0.000 8.501 ( -0.000 0.000 0.000) 0.000 15.943 ( -0.000 0.000 0.000) 0.000 16.142 ( -0.000 0.000 0.000) 0.000 16.439 ( -0.000 0.000 0.000) 0.000 17.801 ( -0.000 0.000 0.000) 0.000 17.801 ( -0.000 0.000 0.000) 0.000 18.077 ( -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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.752 ( 0.000 7.303 12.929) 14.850 0.889 ( 0.000 15.642 9.645) 18.376 1.309 ( -0.000 3.118 22.776) 22.988 2.020 ( 0.000 0.228 -0.547) 0.592 2.050 ( -0.000 -0.874 -1.702) 1.913 2.142 ( 0.000 2.949 2.245) 3.706 2.170 ( 0.000 2.289 -3.080) 3.837 2.278 ( -0.000 1.030 4.135) 4.261 2.328 ( 0.000 4.170 1.169) 4.331 2.521 ( -0.000 -1.908 1.154) 2.230 2.600 ( 0.000 4.255 0.833) 4.336 3.339 ( -0.000 -8.775 -4.643) 9.927 6.365 ( 0.000 1.572 -3.271) 3.629 6.387 ( 0.000 2.916 -2.075) 3.579 6.553 ( -0.000 -2.250 4.976) 5.461 6.801 ( -0.000 -1.068 0.885) 1.387 6.839 ( 0.000 0.793 1.037) 1.306 6.870 ( 0.000 1.554 1.249) 1.993 8.273 ( -0.000 -0.543 0.030) 0.544 8.285 ( 0.000 0.384 0.152) 0.413 8.452 ( -0.000 -0.923 0.700) 1.159 15.898 ( -0.000 -3.584 0.707) 3.653 15.948 ( -0.000 -0.254 0.512) 0.571 16.448 ( -0.000 -0.298 -0.395) 0.495 17.810 ( 0.000 0.692 0.295) 0.752 17.823 ( 0.000 1.180 0.045) 1.181 18.471 ( 0.000 -0.553 -5.685) 5.712======================= Grid point 133 (33/47) =======================q-point: ( 0.40 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.019 ( -4.318 7.959 11.308) 14.486 1.175 ( -2.019 12.069 8.755) 15.046 1.603 ( -1.449 4.628 18.003) 18.645 1.969 ( -0.841 -2.052 -4.816) 5.302 2.021 ( 0.643 -1.564 -2.061) 2.666 2.163 ( 0.963 4.165 -0.263) 4.283 2.236 ( -4.835 3.216 -0.677) 5.846 2.359 ( -0.183 1.893 5.288) 5.619 2.393 ( 0.898 3.986 2.036) 4.565 2.520 ( -2.492 -2.579 0.716) 3.657 2.648 ( 1.029 4.133 -0.320) 4.271 3.139 ( 3.985 -11.045 -5.090) 12.798 6.343 ( -0.231 1.505 -3.388) 3.714 6.409 ( -0.073 3.210 -1.066) 3.383 6.581 ( -1.470 -2.774 3.429) 4.649 6.794 ( 1.178 -0.769 1.149) 1.816 6.867 ( -0.928 0.713 0.985) 1.530 6.899 ( 0.087 1.157 0.864) 1.446 8.269 ( -0.014 -0.528 0.183) 0.559 8.294 ( 0.503 0.802 0.674) 1.162 8.445 ( 0.210 -1.002 0.253) 1.055 15.868 ( 0.017 -3.069 1.030) 3.237 15.940 ( 2.250 -0.191 0.997) 2.468 16.439 ( 0.152 -0.300 -0.326) 0.468 17.825 ( 0.302 1.231 0.255) 1.293 17.841 ( -0.590 0.625 0.677) 1.094 18.396 ( -1.132 -1.033 -6.427) 6.607======================= Grid point 134 (34/47) =======================q-point: ( 0.50 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.270 ( -2.576 7.271 8.649) 11.589 1.392 ( -0.415 4.431 8.011) 9.164 1.801 ( 0.122 1.647 0.979) 1.920 1.961 ( -0.198 -2.198 -1.180) 2.502 1.970 ( -4.364 3.406 4.038) 6.852 2.201 ( -0.583 2.879 -0.556) 2.990 2.311 ( -4.914 1.634 -2.091) 5.585 2.426 ( 1.538 1.763 3.089) 3.875 2.435 ( 0.419 0.447 2.758) 2.825 2.534 ( -1.458 0.956 -2.145) 2.764 2.667 ( 1.200 2.759 -0.084) 3.010 2.897 ( 5.570 -11.061 -2.996) 12.742 6.329 ( -1.344 0.913 -3.079) 3.481 6.431 ( 1.438 2.000 0.804) 2.591 6.601 ( -2.797 -1.798 0.303) 3.339 6.786 ( 1.568 -0.382 1.475) 2.186 6.894 ( -0.725 0.348 0.739) 1.092 6.914 ( 0.309 0.607 0.345) 0.764 8.266 ( 0.057 -0.334 0.227) 0.408 8.307 ( 1.140 0.782 1.428) 1.987 8.433 ( -0.120 -0.756 -0.354) 0.843 15.851 ( 0.068 -1.789 1.049) 2.075 15.921 ( 3.234 -0.018 1.835) 3.718 16.431 ( 0.160 -0.187 -0.180) 0.305 17.834 ( 0.312 0.833 -0.004) 0.889 17.864 ( 0.105 0.341 1.522) 1.563 18.332 ( -3.096 -0.847 -6.468) 7.221======================= Grid point 135 (35/47) =======================q-point: (-0.40 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.408 ( 3.369 -0.000 3.369) 4.765 1.451 ( 4.582 0.000 4.582) 6.480 1.783 ( -3.273 0.000 -3.273) 4.628 1.927 ( -1.065 -0.000 -1.065) 1.506 2.116 ( 0.958 0.000 0.958) 1.355 2.224 ( -0.448 0.000 -0.448) 0.633 2.317 ( -3.872 0.000 -3.872) 5.476 2.455 ( 2.015 0.000 2.015) 2.850 2.469 ( 0.863 0.000 0.863) 1.221 2.491 ( -2.198 0.000 -2.198) 3.108 2.718 ( 1.929 0.000 1.929) 2.728 2.733 ( 1.705 -0.000 1.704) 2.411 6.324 ( -2.374 -0.000 -2.374) 3.358 6.439 ( 1.960 -0.000 1.960) 2.771 6.609 ( -2.275 0.000 -2.275) 3.217 6.783 ( 1.653 0.000 1.653) 2.338 6.906 ( 0.058 0.000 0.058) 0.083 6.916 ( 0.231 0.000 0.231) 0.326 8.265 ( 0.160 0.000 0.160) 0.226 8.314 ( 1.710 0.000 1.710) 2.418 8.426 ( -0.581 0.000 -0.581) 0.821 15.847 ( 0.511 0.000 0.511) 0.723 15.912 ( 2.904 0.000 2.904) 4.107 16.428 ( 0.014 0.000 0.014) 0.020 17.837 ( 0.093 0.000 0.093) 0.131 17.875 ( 1.283 -0.000 1.283) 1.815 18.306 ( -5.288 0.000 -5.288) 7.478======================= Grid point 144 (36/47) =======================q-point: ( 0.40 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.058 ( 0.000 5.632 13.127) 14.284 1.136 ( 0.000 10.791 11.377) 15.681 1.790 ( -0.000 -0.335 17.703) 17.706 1.924 ( -0.000 -2.283 -6.208) 6.615 2.012 ( 0.000 -0.440 -3.091) 3.123 2.097 ( 0.000 4.726 -2.148) 5.191 2.108 ( 0.000 6.402 -4.540) 7.849 2.405 ( -0.000 0.974 4.951) 5.046 2.410 ( -0.000 1.078 6.057) 6.152 2.557 ( -0.000 -2.634 1.737) 3.155 2.619 ( 0.000 2.368 0.814) 2.504 3.216 ( -0.000 -8.298 -5.952) 10.212 6.285 ( 0.000 0.947 -3.347) 3.479 6.331 ( 0.000 4.536 -2.492) 5.176 6.672 ( -0.000 -3.880 4.823) 6.189 6.829 ( -0.000 -1.074 1.370) 1.741 6.863 ( 0.000 0.839 1.011) 1.314 6.895 ( 0.000 1.188 0.818) 1.442 8.276 ( -0.000 -0.323 0.190) 0.375 8.291 ( 0.000 0.919 0.307) 0.969 8.468 ( -0.000 -1.472 0.549) 1.571 15.916 ( -0.000 -2.619 0.502) 2.666 15.985 ( -0.000 -1.639 2.859) 3.295 16.440 ( -0.000 -0.283 -0.270) 0.391 17.817 ( 0.000 1.348 0.318) 1.385 17.826 ( 0.000 1.446 0.255) 1.468 18.311 ( 0.000 -0.117 -7.689) 7.689======================= Grid point 145 (37/47) =======================q-point: ( 0.50 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.284 ( -1.054 6.398 11.272) 13.004 1.400 ( -2.913 8.380 10.393) 13.665 1.817 ( 1.791 -2.593 -4.867) 5.798 1.947 ( 1.084 -0.109 -3.570) 3.732 1.970 ( -2.332 1.486 7.614) 8.101 2.130 ( -1.002 3.979 -1.617) 4.410 2.167 ( -4.767 5.175 -3.757) 7.976 2.461 ( 1.013 0.255 3.740) 3.883 2.481 ( 1.232 1.122 4.519) 4.817 2.545 ( -0.292 -3.033 1.394) 3.350 2.649 ( 0.135 2.222 0.556) 2.295 3.025 ( 3.112 -9.472 -4.932) 11.123 6.265 ( -1.394 0.692 -3.035) 3.411 6.373 ( -0.351 6.049 -1.701) 6.293 6.660 ( 0.287 -5.411 2.999) 6.193 6.828 ( 1.245 -0.611 1.574) 2.097 6.889 ( -0.792 0.544 0.846) 1.280 6.912 ( 0.095 0.695 0.247) 0.744 8.274 ( 0.281 -0.231 0.252) 0.442 8.313 ( -0.216 1.440 0.872) 1.697 8.449 ( 0.481 -1.810 0.051) 1.874 15.890 ( 0.286 -2.470 0.585) 2.555 15.991 ( 1.984 -1.324 3.238) 4.022 16.434 ( 0.133 -0.233 -0.153) 0.309 17.830 ( 0.991 1.525 0.266) 1.838 17.865 ( -1.593 1.271 1.419) 2.484 18.223 ( -1.336 -0.263 -7.950) 8.066======================= Grid point 146 (38/47) =======================q-point: ( 0.60 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.469 ( 1.213 4.473 8.236) 9.450 1.584 ( 2.228 -0.753 7.564) 7.921 1.717 ( -0.439 -0.505 -3.604) 3.665 1.888 ( 0.239 1.328 -4.194) 4.406 2.091 ( -4.131 2.365 -0.782) 4.824 2.167 ( -2.419 2.313 -1.765) 3.784 2.227 ( -4.996 0.793 -2.273) 5.546 2.472 ( 1.872 -0.389 2.054) 2.806 2.494 ( 2.794 0.184 1.286) 3.081 2.536 ( 1.209 -1.804 2.986) 3.692 2.700 ( -0.866 3.594 1.750) 4.090 2.834 ( 3.877 -7.521 -2.755) 8.899 6.264 ( -2.797 0.126 -2.208) 3.566 6.433 ( 0.525 6.262 -0.379) 6.296 6.613 ( 0.033 -5.722 0.605) 5.754 6.824 ( 1.681 -0.220 1.533) 2.286 6.907 ( -0.224 0.023 0.248) 0.335 6.916 ( -0.073 0.290 0.040) 0.301 8.271 ( 0.496 0.008 0.171) 0.524 8.345 ( 0.172 1.024 1.660) 1.958 8.420 ( 0.282 -1.388 -0.757) 1.606 15.868 ( 0.691 -1.321 0.333) 1.528 15.987 ( 2.732 -0.851 3.089) 4.211 16.429 ( 0.096 -0.081 -0.003) 0.125 17.838 ( 0.836 1.169 0.276) 1.463 17.908 ( -0.104 -0.304 2.363) 2.385 18.166 ( -4.324 0.970 -7.096) 8.366======================= Grid point 147 (39/47) =======================q-point: (-0.30 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.454 ( 8.864 -7.647 0.395) 11.713 1.524 ( 6.638 -1.846 1.745) 7.107 1.775 ( -5.337 1.042 1.980) 5.787 1.900 ( -1.527 3.995 -0.864) 4.363 2.037 ( 4.781 -3.852 -4.785) 7.784 2.195 ( -2.472 0.129 -0.911) 2.638 2.255 ( -4.969 -2.975 -1.602) 6.009 2.461 ( 3.807 1.731 1.105) 4.325 2.507 ( 0.140 -1.243 1.033) 1.622 2.528 ( -0.006 -1.986 1.300) 2.374 2.711 ( 1.843 -3.390 -0.616) 3.907 2.797 ( -1.138 8.198 1.791) 8.468 6.281 ( -3.754 -0.531 -1.076) 3.941 6.488 ( 1.641 2.324 2.110) 3.542 6.550 ( -0.127 -2.010 -2.455) 3.176 6.819 ( 1.768 0.120 1.039) 2.054 6.900 ( 0.551 -0.388 -0.358) 0.763 6.922 ( -0.182 -0.181 0.195) 0.322 8.267 ( 0.542 0.270 0.066) 0.609 8.352 ( 1.373 -1.636 1.210) 2.455 8.410 ( -0.709 1.225 -0.631) 1.549 15.853 ( 1.095 0.258 0.091) 1.128 15.979 ( 2.459 -0.307 1.979) 3.171 16.430 ( -0.056 0.095 0.077) 0.134 17.843 ( 0.623 0.627 0.279) 0.927 17.902 ( 1.469 -2.205 0.789) 2.764 18.194 ( -6.923 2.489 -3.234) 8.036======================= Grid point 148 (40/47) =======================q-point: (-0.20 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.232 ( 11.396 -8.783 0.000) 14.388 1.384 ( 7.644 -8.411 0.000) 11.366 1.838 ( 13.257 -5.178 -0.000) 14.232 1.876 ( -5.891 1.746 0.000) 6.144 1.967 ( -2.240 3.651 -0.000) 4.283 2.209 ( -1.356 -1.305 0.000) 1.881 2.229 ( -2.933 -6.259 0.000) 6.912 2.441 ( 5.424 0.240 -0.000) 5.429 2.475 ( 0.902 -5.084 0.000) 5.164 2.487 ( 1.928 1.395 -0.000) 2.380 2.685 ( -1.394 -2.820 0.000) 3.146 2.966 ( -4.119 12.225 -0.000) 12.900 6.311 ( -4.037 -1.080 0.000) 4.178 6.457 ( -0.367 -5.617 0.000) 5.629 6.557 ( 2.698 5.555 -0.000) 6.175 6.809 ( 1.534 0.513 -0.000) 1.618 6.882 ( 0.856 -0.742 0.000) 1.133 6.918 ( 0.333 -0.713 0.000) 0.787 8.266 ( 0.414 0.442 -0.000) 0.605 8.322 ( 1.051 -1.683 0.000) 1.984 8.431 ( -0.234 1.480 -0.000) 1.499 15.852 ( 1.223 1.853 -0.000) 2.220 15.966 ( 1.714 0.130 -0.000) 1.719 16.434 ( -0.211 0.233 -0.000) 0.314 17.844 ( 0.404 0.019 -0.000) 0.404 17.860 ( 1.194 -2.232 0.000) 2.531 18.289 ( -7.091 2.147 0.000) 7.408======================= Grid point 155 (41/47) =======================q-point: ( 0.50 0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.356 ( 0.000 4.314 12.203) 12.943 1.409 ( 0.000 7.855 11.782) 14.161 1.783 ( -0.000 -1.773 -5.528) 5.805 1.878 ( 0.000 1.794 -7.169) 7.390 1.909 ( 0.000 5.688 -8.090) 9.890 2.084 ( 0.000 2.412 0.173) 2.419 2.170 ( -0.000 -2.506 10.368) 10.667 2.523 ( -0.000 -0.488 4.707) 4.732 2.530 ( -0.000 0.273 3.986) 3.995 2.591 ( -0.000 -2.102 0.920) 2.295 2.633 ( 0.000 1.315 0.232) 1.335 3.069 ( -0.000 -6.278 -6.198) 8.822 6.220 ( 0.000 0.270 -2.090) 2.107 6.281 ( 0.000 5.286 -1.621) 5.529 6.762 ( -0.000 -5.017 2.659) 5.678 6.859 ( -0.000 -0.423 1.034) 1.117 6.885 ( 0.000 0.780 0.842) 1.148 6.908 ( 0.000 0.491 0.316) 0.584 8.281 ( -0.000 -0.036 0.168) 0.172 8.298 ( 0.000 1.422 0.269) 1.448 8.476 ( -0.000 -1.774 0.207) 1.786 15.922 ( -0.000 -1.790 0.088) 1.792 16.064 ( -0.000 -2.293 3.270) 3.994 16.436 ( -0.000 -0.258 -0.097) 0.276 17.824 ( 0.000 1.888 0.209) 1.900 17.838 ( 0.000 2.358 0.812) 2.494 18.137 ( 0.000 -0.893 -6.522) 6.583======================= Grid point 156 (42/47) =======================q-point: ( 0.60 0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.535 ( 0.797 4.278 9.845) 10.764 1.642 ( -2.091 5.300 8.524) 10.253 1.715 ( 0.282 -1.241 -2.073) 2.433 1.805 ( 1.614 2.553 -6.354) 7.035 1.909 ( -4.874 6.520 -8.984) 12.124 2.115 ( -1.103 1.815 -0.297) 2.144 2.218 ( -1.644 -4.127 3.625) 5.733 2.543 ( 2.501 -1.550 2.025) 3.572 2.546 ( 2.256 -0.889 1.393) 2.796 2.590 ( -0.323 -0.960 2.121) 2.350 2.663 ( -1.207 2.532 0.424) 2.836 2.918 ( 2.310 -6.869 -3.426) 8.016 6.214 ( -1.966 0.020 -1.201) 2.304 6.342 ( -0.164 7.134 -0.735) 7.173 6.709 ( 0.896 -6.544 1.090) 6.695 6.858 ( 1.326 -0.078 0.839) 1.571 6.904 ( -0.658 0.328 0.419) 0.846 6.912 ( 0.025 0.138 -0.169) 0.220 8.279 ( 0.614 0.080 0.110) 0.629 8.329 ( -0.985 2.012 0.414) 2.278 8.448 ( 0.778 -2.376 -0.049) 2.500 15.897 ( 0.536 -1.905 0.105) 1.982 16.060 ( 1.701 -1.871 1.950) 3.194 16.432 ( 0.106 -0.170 -0.013) 0.201 17.836 ( 1.642 2.131 0.202) 2.698 17.913 ( -3.423 2.488 2.648) 4.992 18.053 ( -0.452 -1.320 -5.774) 5.941======================= Grid point 157 (43/47) =======================q-point: (-0.30 0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.613 ( 5.398 1.600 -0.000) 5.630 1.625 ( 4.343 -5.060 0.000) 6.668 1.728 ( -1.965 0.401 0.000) 2.005 1.824 ( -0.905 5.041 -0.000) 5.121 1.998 ( -5.932 4.299 -0.000) 7.326 2.148 ( -2.401 0.919 0.000) 2.571 2.226 ( -4.344 -3.059 0.000) 5.313 2.508 ( 1.459 -0.481 -0.000) 1.536 2.509 ( 4.130 -0.171 -0.000) 4.133 2.586 ( 1.277 -1.734 0.000) 2.153 2.722 ( -1.215 4.373 -0.000) 4.539 2.790 ( 3.066 -5.885 0.000) 6.636 6.237 ( -3.338 -0.282 0.000) 3.350 6.427 ( 0.240 7.739 -0.000) 7.743 6.621 ( 1.092 -7.128 0.000) 7.211 6.845 ( 1.774 0.025 -0.000) 1.774 6.906 ( 0.281 -0.236 0.000) 0.367 6.919 ( -0.605 0.177 0.000) 0.631 8.273 ( 0.726 0.196 -0.000) 0.752 8.371 ( -1.177 2.134 -0.000) 2.436 8.405 ( 1.317 -2.615 0.000) 2.928 15.871 ( 0.912 -1.124 0.000) 1.447 16.029 ( 2.528 -1.057 -0.000) 2.740 16.430 ( 0.060 -0.029 -0.000) 0.067 17.842 ( 1.307 1.665 -0.000) 2.117 17.961 ( 1.463 -3.225 0.000) 3.542 18.052 ( -6.693 3.858 0.000) 7.725======================= Grid point 166 (44/47) =======================q-point: (-0.40 -0.50 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 155Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.607 ( 0.000 4.544 0.000) 4.544 1.627 ( -0.000 -0.121 -0.000) 0.121 1.660 ( 0.000 8.158 0.000) 8.158 1.695 ( 0.000 4.938 -0.000) 4.938 1.773 ( 0.000 0.212 0.000) 0.212 2.087 ( 0.000 1.741 0.000) 1.741 2.304 ( -0.000 -5.848 0.000) 5.848 2.587 ( -0.000 -1.812 0.000) 1.812 2.594 ( -0.000 -0.055 -0.000) 0.055 2.594 ( -0.000 -0.457 0.000) 0.457 2.631 ( 0.000 1.683 0.000) 1.683 2.978 ( -0.000 -5.105 0.000) 5.105 6.194 ( -0.000 -0.007 0.000) 0.007 6.261 ( 0.000 5.509 0.000) 5.509 6.792 ( -0.000 -5.234 0.000) 5.234 6.872 ( 0.000 0.102 0.000) 0.102 6.896 ( 0.000 0.536 0.000) 0.536 6.911 ( -0.000 -0.014 -0.000) 0.014 8.283 ( 0.000 0.085 0.000) 0.085 8.301 ( 0.000 1.633 0.000) 1.633 8.479 ( -0.000 -1.877 0.000) 1.877 15.923 ( -0.000 -1.642 0.000) 1.642 16.107 ( -0.000 -2.328 0.000) 2.328 16.435 ( -0.000 -0.234 0.000) 0.234 17.826 ( 0.000 2.098 0.000) 2.098 17.853 ( 0.000 3.749 0.000) 3.749 18.049 ( -0.000 -2.280 0.000) 2.280======================= Grid point 262 (45/47) =======================q-point: ( 0.60 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.486 ( -0.000 6.325 9.911) 11.757 1.583 ( -0.000 5.160 9.461) 10.777 1.748 ( -0.000 -1.222 -4.206) 4.380 1.895 ( -0.000 -0.856 -4.436) 4.518 2.017 ( -0.000 1.893 -2.098) 2.825 2.141 ( -0.000 0.828 -0.499) 0.967 2.152 ( -0.000 3.168 -2.761) 4.203 2.510 ( -0.000 -0.414 3.018) 3.047 2.531 ( -0.000 -1.532 1.712) 2.297 2.551 ( 0.000 0.619 3.381) 3.437 2.682 ( -0.000 3.134 0.812) 3.237 2.883 ( -0.000 -8.661 -3.426) 9.314 6.228 ( -0.000 0.406 -2.761) 2.791 6.441 ( 0.000 7.852 -0.729) 7.886 6.611 ( -0.000 -7.587 1.734) 7.783 6.850 ( -0.000 -0.321 1.671) 1.702 6.899 ( -0.000 0.435 0.543) 0.696 6.917 ( 0.000 0.271 -0.316) 0.417 8.278 ( -0.000 -0.202 0.499) 0.538 8.344 ( -0.000 2.427 0.770) 2.546 8.425 ( 0.000 -2.429 -0.283) 2.445 15.875 ( -0.000 -1.535 0.595) 1.647 16.026 ( -0.000 -0.774 2.839) 2.943 16.431 ( -0.000 -0.139 -0.036) 0.144 17.869 ( -0.000 -0.116 2.027) 2.031 17.884 ( -0.000 3.126 0.761) 3.217 18.111 ( 0.000 -1.458 -7.576) 7.715======================= Grid point 263 (46/47) =======================q-point: (-0.30 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.609 ( 2.670 0.000 2.670) 3.777 1.686 ( 4.768 -0.000 4.768) 6.743 1.701 ( 2.212 0.000 2.212) 3.128 1.853 ( -2.295 0.000 -2.295) 3.246 2.001 ( -6.207 0.000 -6.207) 8.778 2.139 ( -0.836 -0.000 -0.836) 1.182 2.159 ( -2.297 0.000 -2.297) 3.248 2.521 ( 2.321 0.000 2.321) 3.282 2.534 ( 1.454 0.000 1.454) 2.057 2.575 ( 1.559 -0.000 1.559) 2.205 2.755 ( -0.447 0.000 -0.447) 0.633 2.761 ( 0.004 -0.000 0.004) 0.005 6.214 ( -1.622 0.000 -1.622) 2.294 6.520 ( 1.075 -0.000 1.075) 1.520 6.540 ( -0.647 0.000 -0.647) 0.915 6.858 ( 1.234 0.000 1.234) 1.745 6.908 ( 0.015 0.000 0.015) 0.021 6.914 ( -0.316 0.000 -0.316) 0.447 8.280 ( 0.381 0.000 0.381) 0.539 8.378 ( 0.772 0.000 0.772) 1.092 8.394 ( -0.581 -0.000 -0.581) 0.821 15.869 ( 0.321 0.000 0.321) 0.454 16.038 ( 1.770 0.000 1.770) 2.503 16.430 ( 0.041 0.000 0.041) 0.058 17.876 ( 1.933 0.000 1.933) 2.734 17.927 ( 0.681 -0.000 0.681) 0.963 18.042 ( -5.117 -0.000 -5.117) 7.236======================= Grid point 274 (47/47) =======================q-point: (-0.30 -0.50 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 155Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.625 ( -0.000 -0.071 0.000) 0.071 1.738 ( 0.000 5.708 0.000) 5.708 1.777 ( 0.000 0.127 -0.000) 0.127 1.797 ( 0.000 1.940 0.000) 1.940 1.844 ( 0.000 5.452 -0.000) 5.452 2.120 ( 0.000 0.771 0.000) 0.771 2.166 ( -0.000 -4.535 0.000) 4.535 2.552 ( -0.000 -0.563 0.000) 0.563 2.568 ( -0.000 -1.482 0.000) 1.482 2.592 ( -0.000 -0.034 0.000) 0.034 2.695 ( 0.000 4.108 0.000) 4.108 2.829 ( -0.000 -6.870 0.000) 6.870 6.194 ( -0.000 -0.004 0.000) 0.004 6.431 ( 0.000 8.516 0.000) 8.516 6.632 ( -0.000 -8.180 0.000) 8.180 6.874 ( 0.000 0.062 0.000) 0.062 6.905 ( 0.000 0.268 0.000) 0.268 6.910 ( -0.000 -0.112 -0.000) 0.112 8.285 ( 0.000 0.052 0.000) 0.052 8.354 ( 0.000 2.719 0.000) 2.719 8.421 ( -0.000 -2.874 0.000) 2.874 15.881 ( -0.000 -1.309 0.000) 1.309 16.065 ( -0.000 -0.985 0.000) 0.985 16.431 ( -0.000 -0.089 0.000) 0.089 17.893 ( 0.000 3.473 0.000) 3.473 17.931 ( 0.000 2.105 -0.000) 2.105 17.978 ( -0.000 -3.585 0.000) 3.585=================== 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 3/27000 10.0 170.885 170.885 170.885 -0.000 -0.000 0.000 3/27000 20.0 27.593 27.593 27.593 -0.000 -0.000 0.000 3/27000 30.0 15.096 15.096 15.096 -0.000 -0.000 0.000 3/27000 40.0 10.909 10.909 10.909 -0.000 -0.000 0.000 3/27000 50.0 8.691 8.691 8.691 -0.000 -0.000 0.000 3/27000 60.0 7.262 7.262 7.262 -0.000 -0.000 0.000 3/27000 70.0 6.245 6.245 6.245 -0.000 -0.000 0.000 3/27000 80.0 5.478 5.478 5.478 -0.000 -0.000 0.000 3/27000 90.0 4.877 4.877 4.877 -0.000 -0.000 0.000 3/27000 100.0 4.395 4.395 4.395 -0.000 -0.000 0.000 3/27000 110.0 3.998 3.998 3.998 -0.000 -0.000 0.000 3/27000 120.0 3.666 3.666 3.666 -0.000 -0.000 0.000 3/27000 130.0 3.385 3.385 3.385 -0.000 -0.000 0.000 3/27000 140.0 3.143 3.143 3.143 -0.000 -0.000 0.000 3/27000 150.0 2.934 2.934 2.934 -0.000 -0.000 0.000 3/27000 160.0 2.751 2.751 2.751 -0.000 -0.000 0.000 3/27000 170.0 2.589 2.589 2.589 -0.000 -0.000 0.000 3/27000 180.0 2.445 2.445 2.445 -0.000 -0.000 0.000 3/27000 190.0 2.317 2.317 2.317 -0.000 -0.000 0.000 3/27000 200.0 2.201 2.201 2.201 -0.000 -0.000 0.000 3/27000 210.0 2.096 2.096 2.096 -0.000 -0.000 0.000 3/27000 220.0 2.001 2.001 2.001 -0.000 -0.000 0.000 3/27000 230.0 1.915 1.915 1.915 -0.000 -0.000 0.000 3/27000 240.0 1.835 1.835 1.835 -0.000 -0.000 0.000 3/27000 250.0 1.762 1.762 1.762 -0.000 -0.000 0.000 3/27000 260.0 1.694 1.694 1.694 -0.000 -0.000 0.000 3/27000 270.0 1.632 1.632 1.632 -0.000 -0.000 0.000 3/27000 280.0 1.574 1.574 1.574 -0.000 -0.000 0.000 3/27000 290.0 1.520 1.520 1.520 -0.000 -0.000 0.000 3/27000 300.0 1.469 1.469 1.469 -0.000 -0.000 0.000 3/27000 310.0 1.422 1.422 1.422 -0.000 -0.000 0.000 3/27000 320.0 1.378 1.378 1.378 -0.000 -0.000 0.000 3/27000 330.0 1.337 1.337 1.337 -0.000 -0.000 0.000 3/27000 340.0 1.297 1.297 1.297 -0.000 -0.000 0.000 3/27000 350.0 1.261 1.261 1.261 -0.000 -0.000 0.000 3/27000 360.0 1.226 1.226 1.226 -0.000 -0.000 0.000 3/27000 370.0 1.193 1.193 1.193 -0.000 -0.000 0.000 3/27000 380.0 1.162 1.162 1.162 -0.000 -0.000 0.000 3/27000 390.0 1.132 1.132 1.132 -0.000 -0.000 0.000 3/27000 400.0 1.104 1.104 1.104 -0.000 -0.000 0.000 3/27000 410.0 1.077 1.077 1.077 -0.000 -0.000 0.000 3/27000 420.0 1.052 1.052 1.052 -0.000 -0.000 0.000 3/27000 430.0 1.027 1.027 1.027 -0.000 -0.000 0.000 3/27000 440.0 1.004 1.004 1.004 -0.000 -0.000 0.000 3/27000 450.0 0.982 0.982 0.982 -0.000 -0.000 0.000 3/27000 460.0 0.961 0.961 0.961 -0.000 -0.000 0.000 3/27000 470.0 0.940 0.940 0.940 -0.000 -0.000 0.000 3/27000 480.0 0.921 0.921 0.921 -0.000 -0.000 0.000 3/27000 490.0 0.902 0.902 0.902 -0.000 -0.000 0.000 3/27000 500.0 0.884 0.884 0.884 -0.000 -0.000 0.000 3/27000 510.0 0.867 0.867 0.867 -0.000 -0.000 0.000 3/27000 520.0 0.851 0.851 0.851 -0.000 -0.000 0.000 3/27000 530.0 0.835 0.835 0.835 -0.000 -0.000 0.000 3/27000 540.0 0.819 0.819 0.819 -0.000 -0.000 0.000 3/27000 550.0 0.804 0.804 0.804 -0.000 -0.000 0.000 3/27000 560.0 0.790 0.790 0.790 -0.000 -0.000 0.000 3/27000 570.0 0.776 0.776 0.776 -0.000 -0.000 0.000 3/27000 580.0 0.763 0.763 0.763 -0.000 -0.000 0.000 3/27000 590.0 0.750 0.750 0.750 -0.000 -0.000 0.000 3/27000 600.0 0.738 0.738 0.738 -0.000 -0.000 0.000 3/27000 610.0 0.726 0.726 0.726 -0.000 -0.000 0.000 3/27000 620.0 0.714 0.714 0.714 -0.000 -0.000 0.000 3/27000 630.0 0.703 0.703 0.703 -0.000 -0.000 0.000 3/27000 640.0 0.692 0.692 0.692 -0.000 -0.000 0.000 3/27000 650.0 0.681 0.681 0.681 -0.000 -0.000 0.000 3/27000 660.0 0.671 0.671 0.671 -0.000 -0.000 0.000 3/27000 670.0 0.661 0.661 0.661 -0.000 -0.000 0.000 3/27000 680.0 0.651 0.651 0.651 -0.000 -0.000 0.000 3/27000 690.0 0.642 0.642 0.642 -0.000 -0.000 0.000 3/27000 700.0 0.633 0.633 0.633 -0.000 -0.000 0.000 3/27000 710.0 0.624 0.624 0.624 -0.000 -0.000 0.000 3/27000 720.0 0.615 0.615 0.615 -0.000 -0.000 0.000 3/27000 730.0 0.607 0.607 0.607 -0.000 -0.000 0.000 3/27000 740.0 0.599 0.599 0.599 -0.000 -0.000 0.000 3/27000 750.0 0.591 0.591 0.591 -0.000 -0.000 0.000 3/27000 760.0 0.583 0.583 0.583 -0.000 -0.000 0.000 3/27000 770.0 0.576 0.576 0.576 -0.000 -0.000 0.000 3/27000 780.0 0.568 0.568 0.568 -0.000 -0.000 0.000 3/27000 790.0 0.561 0.561 0.561 -0.000 -0.000 0.000 3/27000 800.0 0.554 0.554 0.554 -0.000 -0.000 0.000 3/27000 810.0 0.547 0.547 0.547 -0.000 -0.000 0.000 3/27000 820.0 0.541 0.541 0.541 -0.000 -0.000 0.000 3/27000 830.0 0.534 0.534 0.534 -0.000 -0.000 0.000 3/27000 840.0 0.528 0.528 0.528 -0.000 -0.000 0.000 3/27000 850.0 0.522 0.522 0.522 -0.000 -0.000 0.000 3/27000 860.0 0.516 0.516 0.516 -0.000 -0.000 0.000 3/27000 870.0 0.510 0.510 0.510 -0.000 -0.000 0.000 3/27000 880.0 0.504 0.504 0.504 -0.000 -0.000 0.000 3/27000 890.0 0.498 0.498 0.498 -0.000 -0.000 0.000 3/27000 900.0 0.493 0.493 0.493 -0.000 -0.000 0.000 3/27000 910.0 0.487 0.487 0.487 -0.000 -0.000 0.000 3/27000 920.0 0.482 0.482 0.482 -0.000 -0.000 0.000 3/27000 930.0 0.477 0.477 0.477 -0.000 -0.000 0.000 3/27000 940.0 0.472 0.472 0.472 -0.000 -0.000 0.000 3/27000 950.0 0.467 0.467 0.467 -0.000 -0.000 0.000 3/27000 960.0 0.462 0.462 0.462 -0.000 -0.000 0.000 3/27000 970.0 0.457 0.457 0.457 -0.000 -0.000 0.000 3/27000 980.0 0.453 0.453 0.453 -0.000 -0.000 0.000 3/27000 990.0 0.448 0.448 0.448 -0.000 -0.000 0.000 3/27000 1000.0 0.444 0.444 0.444 -0.000 -0.000 0.000 3/27000Thermal conductivity related properties were written into "kappa-m101010.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 00:24:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|