# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/49988ea2-43ab-4e29-8204-36a942495d26/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 LiI / Fm-3m (225) / materials id 22899](https://mdr.nims.go.jp/datasets/3da04d6f-4e75-44ef-a924-825d8bdb2379) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 05:13:03]-------------------------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: [2 2 2] 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: 1536------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 2.950656374999999 2.950656374999999 b 2.950656374999999 0.000000000000000 2.950656374999999 c 2.950656374999999 2.950656374999999 0.000000000000000Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 *2 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904-------------------------------- unit cell ---------------------------------Lattice vectors: a 5.901312749999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.901312749999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.901312749999999Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 3 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 *5 I 0.50000000000000 0.00000000000000 0.00000000000000 126.904 > 2 6 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 > 2 7 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 2 8 I 0.00000000000000 0.50000000000000 0.00000000000000 126.904 > 2-------------------------------- super cell --------------------------------Lattice vectors: a 11.802625499999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.802625499999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.802625499999998Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 6 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 7 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 8 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 9 Li 0.00000000000000 0.25000000000000 0.25000000000000 6.941 > 1 10 Li 0.50000000000000 0.25000000000000 0.25000000000000 6.941 > 1 11 Li 0.00000000000000 0.75000000000000 0.25000000000000 6.941 > 1 12 Li 0.50000000000000 0.75000000000000 0.25000000000000 6.941 > 1 13 Li 0.00000000000000 0.25000000000000 0.75000000000000 6.941 > 1 14 Li 0.50000000000000 0.25000000000000 0.75000000000000 6.941 > 1 15 Li 0.00000000000000 0.75000000000000 0.75000000000000 6.941 > 1 16 Li 0.50000000000000 0.75000000000000 0.75000000000000 6.941 > 1 17 Li 0.25000000000000 0.00000000000000 0.25000000000000 6.941 > 1 18 Li 0.75000000000000 0.00000000000000 0.25000000000000 6.941 > 1 19 Li 0.25000000000000 0.50000000000000 0.25000000000000 6.941 > 1 20 Li 0.75000000000000 0.50000000000000 0.25000000000000 6.941 > 1 21 Li 0.25000000000000 0.00000000000000 0.75000000000000 6.941 > 1 22 Li 0.75000000000000 0.00000000000000 0.75000000000000 6.941 > 1 23 Li 0.25000000000000 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.75000000000000 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 1 26 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 1 27 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 1 28 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 1 29 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 1 30 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 1 31 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 1 32 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 1 *33 I 0.25000000000000 0.00000000000000 0.00000000000000 126.904 > 2 34 I 0.75000000000000 0.00000000000000 0.00000000000000 126.904 > 2 35 I 0.25000000000000 0.50000000000000 0.00000000000000 126.904 > 2 36 I 0.75000000000000 0.50000000000000 0.00000000000000 126.904 > 2 37 I 0.25000000000000 0.00000000000000 0.50000000000000 126.904 > 2 38 I 0.75000000000000 0.00000000000000 0.50000000000000 126.904 > 2 39 I 0.25000000000000 0.50000000000000 0.50000000000000 126.904 > 2 40 I 0.75000000000000 0.50000000000000 0.50000000000000 126.904 > 2 41 I 0.25000000000000 0.25000000000000 0.25000000000000 126.904 > 2 42 I 0.75000000000000 0.25000000000000 0.25000000000000 126.904 > 2 43 I 0.25000000000000 0.75000000000000 0.25000000000000 126.904 > 2 44 I 0.75000000000000 0.75000000000000 0.25000000000000 126.904 > 2 45 I 0.25000000000000 0.25000000000000 0.75000000000000 126.904 > 2 46 I 0.75000000000000 0.25000000000000 0.75000000000000 126.904 > 2 47 I 0.25000000000000 0.75000000000000 0.75000000000000 126.904 > 2 48 I 0.75000000000000 0.75000000000000 0.75000000000000 126.904 > 2 49 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 2 50 I 0.50000000000000 0.00000000000000 0.25000000000000 126.904 > 2 51 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 2 52 I 0.50000000000000 0.50000000000000 0.25000000000000 126.904 > 2 53 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 2 54 I 0.50000000000000 0.00000000000000 0.75000000000000 126.904 > 2 55 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 2 56 I 0.50000000000000 0.50000000000000 0.75000000000000 126.904 > 2 57 I 0.00000000000000 0.25000000000000 0.00000000000000 126.904 > 2 58 I 0.50000000000000 0.25000000000000 0.00000000000000 126.904 > 2 59 I 0.00000000000000 0.75000000000000 0.00000000000000 126.904 > 2 60 I 0.50000000000000 0.75000000000000 0.00000000000000 126.904 > 2 61 I 0.00000000000000 0.25000000000000 0.50000000000000 126.904 > 2 62 I 0.50000000000000 0.25000000000000 0.50000000000000 126.904 > 2 63 I 0.00000000000000 0.75000000000000 0.50000000000000 126.904 > 2 64 I 0.50000000000000 0.75000000000000 0.50000000000000 126.904 > 2----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.3476320 0.0000000 0.0000000 0.0000000 4.3476320 0.0000000 0.0000000 0.0000000 4.3476320-------------------------- Born effective charges -------------------------- 1 Li 1.2947932 0.0000000 0.0000000 0.0000000 1.2947932 0.0000000 0.0000000 0.0000000 1.2947932 2 I -1.2947932 0.0000000 0.0000000 0.0000000 -1.2947932 0.0000000 0.0000000 0.0000000 -1.2947932----------------------------------------------------------------------------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: 192/192Permutation basis: 852/852Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 33Number of blocks in projector: 33Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 28Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 3Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 2Use standard eigh solver.Tree of FC basis block matrices:- (33, 31), data: False|-- (2, 2), data: True|-- (3, 3), data: True|-- (28, 26), data: True-----Solver_atoms: 1 -- 64 / 64Time (Solver_compr_matrix_reshape): 0.001Solver_block: 80 / 80 - Time: 0.006Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.007--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 192/192Permutation basis: 852/852Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 33Number of blocks in projector: 33Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 28Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 3Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 2Use standard eigh solver.Tree of FC basis block matrices:- (33, 31), data: False|-- (2, 2), data: True|-- (3, 3), data: True|-- (28, 26), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 05:13:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:13:07]-------------------------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: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 2]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 2.950656374999999 2.950656374999999 b 2.950656374999999 0.000000000000000 2.950656374999999 c 2.950656374999999 2.950656374999999 0.000000000000000Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 11.802625499999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.802625499999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.802625499999998Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 6 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 7 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 8 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 9 Li 0.00000000000000 0.25000000000000 0.25000000000000 6.941 > 1 10 Li 0.50000000000000 0.25000000000000 0.25000000000000 6.941 > 1 11 Li 0.00000000000000 0.75000000000000 0.25000000000000 6.941 > 1 12 Li 0.50000000000000 0.75000000000000 0.25000000000000 6.941 > 1 13 Li 0.00000000000000 0.25000000000000 0.75000000000000 6.941 > 1 14 Li 0.50000000000000 0.25000000000000 0.75000000000000 6.941 > 1 15 Li 0.00000000000000 0.75000000000000 0.75000000000000 6.941 > 1 16 Li 0.50000000000000 0.75000000000000 0.75000000000000 6.941 > 1 17 Li 0.25000000000000 0.00000000000000 0.25000000000000 6.941 > 1 18 Li 0.75000000000000 0.00000000000000 0.25000000000000 6.941 > 1 19 Li 0.25000000000000 0.50000000000000 0.25000000000000 6.941 > 1 20 Li 0.75000000000000 0.50000000000000 0.25000000000000 6.941 > 1 21 Li 0.25000000000000 0.00000000000000 0.75000000000000 6.941 > 1 22 Li 0.75000000000000 0.00000000000000 0.75000000000000 6.941 > 1 23 Li 0.25000000000000 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.75000000000000 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 1 26 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 1 27 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 1 28 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 1 29 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 1 30 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 1 31 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 1 32 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 1 33 I 0.25000000000000 0.00000000000000 0.00000000000000 126.904 > 33 34 I 0.75000000000000 0.00000000000000 0.00000000000000 126.904 > 33 35 I 0.25000000000000 0.50000000000000 0.00000000000000 126.904 > 33 36 I 0.75000000000000 0.50000000000000 0.00000000000000 126.904 > 33 37 I 0.25000000000000 0.00000000000000 0.50000000000000 126.904 > 33 38 I 0.75000000000000 0.00000000000000 0.50000000000000 126.904 > 33 39 I 0.25000000000000 0.50000000000000 0.50000000000000 126.904 > 33 40 I 0.75000000000000 0.50000000000000 0.50000000000000 126.904 > 33 41 I 0.25000000000000 0.25000000000000 0.25000000000000 126.904 > 33 42 I 0.75000000000000 0.25000000000000 0.25000000000000 126.904 > 33 43 I 0.25000000000000 0.75000000000000 0.25000000000000 126.904 > 33 44 I 0.75000000000000 0.75000000000000 0.25000000000000 126.904 > 33 45 I 0.25000000000000 0.25000000000000 0.75000000000000 126.904 > 33 46 I 0.75000000000000 0.25000000000000 0.75000000000000 126.904 > 33 47 I 0.25000000000000 0.75000000000000 0.75000000000000 126.904 > 33 48 I 0.75000000000000 0.75000000000000 0.75000000000000 126.904 > 33 49 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 33 50 I 0.50000000000000 0.00000000000000 0.25000000000000 126.904 > 33 51 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 33 52 I 0.50000000000000 0.50000000000000 0.25000000000000 126.904 > 33 53 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 33 54 I 0.50000000000000 0.00000000000000 0.75000000000000 126.904 > 33 55 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 33 56 I 0.50000000000000 0.50000000000000 0.75000000000000 126.904 > 33 57 I 0.00000000000000 0.25000000000000 0.00000000000000 126.904 > 33 58 I 0.50000000000000 0.25000000000000 0.00000000000000 126.904 > 33 59 I 0.00000000000000 0.75000000000000 0.00000000000000 126.904 > 33 60 I 0.50000000000000 0.75000000000000 0.00000000000000 126.904 > 33 61 I 0.00000000000000 0.25000000000000 0.50000000000000 126.904 > 33 62 I 0.50000000000000 0.25000000000000 0.50000000000000 126.904 > 33 63 I 0.00000000000000 0.75000000000000 0.50000000000000 126.904 > 33 64 I 0.50000000000000 0.75000000000000 0.50000000000000 126.904 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.3476320 0.0000000 0.0000000 0.0000000 4.3476320 0.0000000 0.0000000 0.0000000 4.3476320-------------------------- Born effective charges -------------------------- 1 Li 1.2947932 0.0000000 0.0000000 0.0000000 1.2947932 0.0000000 0.0000000 0.0000000 1.2947932 2 I -1.2947932 0.0000000 0.0000000 0.0000000 -1.2947932 0.0000000 0.0000000 0.0000000 -1.2947932----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 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: -0.00000006 (xxx) -0.00000006 (xxx) -0.00000006 (xxx)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:13:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:13:08]-------------------------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): [2 2 2]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 2.950656374999999 2.950656374999999 b 2.950656374999999 0.000000000000000 2.950656374999999 c 2.950656374999999 2.950656374999999 0.000000000000000Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 11.802625499999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.802625499999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.802625499999998Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 6 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 7 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 8 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 9 Li 0.00000000000000 0.25000000000000 0.25000000000000 6.941 > 1 10 Li 0.50000000000000 0.25000000000000 0.25000000000000 6.941 > 1 11 Li 0.00000000000000 0.75000000000000 0.25000000000000 6.941 > 1 12 Li 0.50000000000000 0.75000000000000 0.25000000000000 6.941 > 1 13 Li 0.00000000000000 0.25000000000000 0.75000000000000 6.941 > 1 14 Li 0.50000000000000 0.25000000000000 0.75000000000000 6.941 > 1 15 Li 0.00000000000000 0.75000000000000 0.75000000000000 6.941 > 1 16 Li 0.50000000000000 0.75000000000000 0.75000000000000 6.941 > 1 17 Li 0.25000000000000 0.00000000000000 0.25000000000000 6.941 > 1 18 Li 0.75000000000000 0.00000000000000 0.25000000000000 6.941 > 1 19 Li 0.25000000000000 0.50000000000000 0.25000000000000 6.941 > 1 20 Li 0.75000000000000 0.50000000000000 0.25000000000000 6.941 > 1 21 Li 0.25000000000000 0.00000000000000 0.75000000000000 6.941 > 1 22 Li 0.75000000000000 0.00000000000000 0.75000000000000 6.941 > 1 23 Li 0.25000000000000 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.75000000000000 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 1 26 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 1 27 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 1 28 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 1 29 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 1 30 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 1 31 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 1 32 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 1 33 I 0.25000000000000 0.00000000000000 0.00000000000000 126.904 > 33 34 I 0.75000000000000 0.00000000000000 0.00000000000000 126.904 > 33 35 I 0.25000000000000 0.50000000000000 0.00000000000000 126.904 > 33 36 I 0.75000000000000 0.50000000000000 0.00000000000000 126.904 > 33 37 I 0.25000000000000 0.00000000000000 0.50000000000000 126.904 > 33 38 I 0.75000000000000 0.00000000000000 0.50000000000000 126.904 > 33 39 I 0.25000000000000 0.50000000000000 0.50000000000000 126.904 > 33 40 I 0.75000000000000 0.50000000000000 0.50000000000000 126.904 > 33 41 I 0.25000000000000 0.25000000000000 0.25000000000000 126.904 > 33 42 I 0.75000000000000 0.25000000000000 0.25000000000000 126.904 > 33 43 I 0.25000000000000 0.75000000000000 0.25000000000000 126.904 > 33 44 I 0.75000000000000 0.75000000000000 0.25000000000000 126.904 > 33 45 I 0.25000000000000 0.25000000000000 0.75000000000000 126.904 > 33 46 I 0.75000000000000 0.25000000000000 0.75000000000000 126.904 > 33 47 I 0.25000000000000 0.75000000000000 0.75000000000000 126.904 > 33 48 I 0.75000000000000 0.75000000000000 0.75000000000000 126.904 > 33 49 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 33 50 I 0.50000000000000 0.00000000000000 0.25000000000000 126.904 > 33 51 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 33 52 I 0.50000000000000 0.50000000000000 0.25000000000000 126.904 > 33 53 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 33 54 I 0.50000000000000 0.00000000000000 0.75000000000000 126.904 > 33 55 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 33 56 I 0.50000000000000 0.50000000000000 0.75000000000000 126.904 > 33 57 I 0.00000000000000 0.25000000000000 0.00000000000000 126.904 > 33 58 I 0.50000000000000 0.25000000000000 0.00000000000000 126.904 > 33 59 I 0.00000000000000 0.75000000000000 0.00000000000000 126.904 > 33 60 I 0.50000000000000 0.75000000000000 0.00000000000000 126.904 > 33 61 I 0.00000000000000 0.25000000000000 0.50000000000000 126.904 > 33 62 I 0.50000000000000 0.25000000000000 0.50000000000000 126.904 > 33 63 I 0.00000000000000 0.75000000000000 0.50000000000000 126.904 > 33 64 I 0.50000000000000 0.75000000000000 0.50000000000000 126.904 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 4.3476320 0.0000000 0.0000000 0.0000000 4.3476320 0.0000000 0.0000000 0.0000000 4.3476320-------------------------- Born effective charges -------------------------- 1 Li 1.2947932 0.0000000 0.0000000 0.0000000 1.2947932 0.0000000 0.0000000 0.0000000 1.2947932 2 I -1.2947932 0.0000000 0.0000000 0.0000000 -1.2947932 0.0000000 0.0000000 0.0000000 -1.2947932----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000006 (xxx) -0.00000006 (xxx) -0.00000006 (xxx)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 15 15 15 ]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: 1.12, Number of G-points: 307, Lambda: 0.24Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/120) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 120Calculating 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 4.796 ( 0.000 0.000 0.000) 0.000 4.796 ( 0.000 0.000 0.000) 0.000 4.796 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/120) =======================q-point: ( 0.07 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.355 ( -10.258 10.258 10.258) 17.767 0.355 ( -10.258 10.258 10.258) 17.767 0.609 ( -17.678 17.678 17.678) 30.619 4.773 ( 1.184 -1.184 -1.184) 2.051 4.773 ( 1.184 -1.184 -1.184) 2.051 8.539 ( 1.598 -1.598 -1.598) 2.768======================= Grid point 2 (3/120) =======================q-point: ( 0.13 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.688 ( -9.318 9.318 9.318) 16.139 0.688 ( -9.318 9.318 9.318) 16.139 1.188 ( -16.299 16.299 16.299) 28.230 4.738 ( 0.483 -0.483 -0.483) 0.836 4.738 ( 0.483 -0.483 -0.483) 0.836 8.487 ( 0.995 -0.995 -0.995) 1.724======================= Grid point 3 (4/120) =======================q-point: ( 0.20 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.980 ( -7.797 7.797 7.797) 13.505 0.980 ( -7.797 7.797 7.797) 13.505 1.702 ( -13.880 13.880 13.880) 24.041 4.766 ( -2.456 2.456 2.456) 4.254 4.766 ( -2.456 2.456 2.456) 4.254 8.504 ( -2.374 2.374 2.374) 4.112======================= Grid point 4 (5/120) =======================q-point: ( 0.27 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.212 ( -5.900 5.900 5.900) 10.220 1.212 ( -5.900 5.900 5.900) 10.220 2.119 ( -10.634 10.634 10.634) 18.418 4.910 ( -5.899 5.899 5.899) 10.217 4.910 ( -5.899 5.899 5.899) 10.217 8.659 ( -6.713 6.713 6.713) 11.627======================= Grid point 5 (6/120) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.380 ( -3.988 3.988 3.988) 6.907 1.380 ( -3.988 3.988 3.988) 6.907 2.420 ( -7.180 7.180 7.180) 12.436 5.144 ( -7.447 7.447 7.447) 12.899 5.144 ( -7.447 7.447 7.447) 12.899 8.936 ( -9.065 9.065 9.065) 15.701======================= Grid point 6 (7/120) =======================q-point: ( 0.40 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.485 ( -2.276 2.276 2.276) 3.942 1.485 ( -2.276 2.276 2.276) 3.942 2.609 ( -4.045 4.045 4.045) 7.005 5.381 ( -6.041 6.041 6.041) 10.464 5.381 ( -6.041 6.041 6.041) 10.464 9.230 ( -7.664 7.664 7.664) 13.275======================= Grid point 7 (8/120) =======================q-point: ( 0.47 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.536 ( -0.739 0.739 0.739) 1.280 1.536 ( -0.739 0.739 0.739) 1.280 2.699 ( -1.297 1.297 1.297) 2.246 5.527 ( -2.297 2.297 2.297) 3.979 5.527 ( -2.297 2.297 2.297) 3.979 9.417 ( -2.975 2.975 2.975) 5.153======================= Grid point 16 (9/120) =======================q-point: ( 0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.402 ( 0.000 -0.000 17.254) 17.254 0.402 ( 0.000 -0.000 17.254) 17.254 0.704 ( 0.000 -0.000 30.256) 30.256 4.814 ( 0.000 -0.000 1.502) 1.502 4.814 ( 0.000 -0.000 1.502) 1.502 8.464 ( -0.000 0.000 -9.362) 9.362======================= Grid point 17 (10/120) =======================q-point: ( 0.13 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.653 ( -5.068 5.068 14.351) 16.041 0.665 ( -5.625 5.625 14.833) 16.831 1.135 ( -8.375 8.375 25.190) 27.835 4.772 ( 3.874 -3.874 2.418) 5.988 4.814 ( 1.630 -1.630 2.465) 3.375 8.379 ( -3.309 3.309 -12.220) 13.085======================= Grid point 18 (11/120) =======================q-point: ( 0.20 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.926 ( -5.993 5.993 11.213) 14.056 0.953 ( -5.680 5.680 12.711) 15.037 1.604 ( -10.460 10.460 18.994) 24.075 4.750 ( 0.539 -0.539 4.045) 4.116 4.819 ( 0.728 -0.728 4.169) 4.294 8.354 ( -6.624 6.624 -10.887) 14.363======================= Grid point 19 (12/120) =======================q-point: ( 0.27 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.167 ( -5.298 5.298 8.644) 11.439 1.198 ( -4.136 4.136 10.676) 12.174 2.018 ( -9.759 9.759 13.252) 19.133 4.854 ( -4.257 4.257 6.636) 8.960 4.893 ( -2.524 2.524 5.875) 6.875 8.451 ( -11.304 11.304 -7.639) 17.718======================= Grid point 20 (13/120) =======================q-point: ( 0.33 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.356 ( -3.750 3.750 6.561) 8.436 1.380 ( -2.331 2.331 8.773) 9.372 2.337 ( -7.670 7.670 8.224) 13.613 5.062 ( -5.912 5.912 6.425) 10.544 5.071 ( -7.135 7.135 7.626) 12.648 8.681 ( -15.105 15.105 -5.576) 22.077======================= Grid point 21 (14/120) =======================q-point: ( 0.40 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.484 ( -1.897 1.897 4.785) 5.486 1.504 ( -0.672 0.672 7.287) 7.349 2.551 ( -5.151 5.151 4.173) 8.395 5.281 ( -6.991 6.991 5.301) 11.218 5.312 ( -6.892 6.892 5.246) 11.069 8.970 ( -15.649 15.649 -6.739) 23.134======================= Grid point 22 (15/120) =======================q-point: ( 0.47 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.551 ( -0.144 0.144 3.084) 3.091 1.577 ( 0.907 -0.907 6.106) 6.239 2.667 ( -2.652 2.652 1.010) 3.883 5.468 ( -4.842 4.842 2.868) 7.424 5.473 ( -4.211 4.211 0.168) 5.957 9.196 ( -12.442 12.442 -10.922) 20.710======================= Grid point 23 (16/120) =======================q-point: (-0.47 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.562 ( 1.355 -1.355 1.347) 2.342 1.601 ( 2.523 -2.523 4.880) 6.045 2.696 ( -0.177 0.177 -1.601) 1.620 5.496 ( -0.478 0.478 -5.374) 5.416 5.544 ( -0.252 0.252 -0.151) 0.386 9.263 ( -6.850 6.850 -16.185) 18.862======================= Grid point 24 (17/120) =======================q-point: (-0.40 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.522 ( 2.668 -2.668 -0.354) 3.790 1.571 ( 4.201 -4.201 3.308) 6.799 2.639 ( 2.486 -2.486 -3.976) 5.307 5.383 ( 2.970 -2.970 -8.793) 9.745 5.472 ( 4.951 -4.951 -3.035) 7.632 9.145 ( -1.172 1.172 -20.030) 20.098======================= Grid point 25 (18/120) =======================q-point: (-0.33 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.434 ( 4.044 -4.044 -1.859) 6.013 1.484 ( 5.931 -5.931 1.319) 8.491 2.490 ( 5.604 -5.604 -6.247) 10.092 5.188 ( 5.096 -5.096 -8.207) 10.923 5.267 ( 8.554 -8.554 -5.062) 13.114 8.894 ( 2.301 -2.301 -20.427) 20.685======================= Grid point 26 (19/120) =======================q-point: (-0.27 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.295 ( 5.803 -5.803 -3.021) 8.745 1.332 ( 7.714 -7.714 -0.774) 10.937 2.241 ( 9.312 -9.312 -8.169) 15.498 4.997 ( 5.385 -5.385 -3.640) 8.440 5.003 ( 8.725 -8.725 -5.549) 13.529 8.621 ( 2.311 -2.311 -16.767) 17.083======================= Grid point 27 (20/120) =======================q-point: (-0.20 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.101 ( 8.048 -8.048 -3.647) 11.952 1.119 ( 9.503 -9.503 -2.319) 13.637 1.887 ( 13.369 -13.369 -8.901) 20.897 4.783 ( 5.231 -5.231 -4.261) 8.537 4.879 ( 4.190 -4.190 2.109) 6.290 8.441 ( -0.389 0.389 -10.508) 10.522======================= Grid point 28 (21/120) =======================q-point: (-0.13 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.853 ( 10.377 -10.377 -3.178) 15.016 0.856 ( 11.155 -11.155 -2.594) 15.987 1.447 ( 17.236 -17.236 -7.001) 25.361 4.685 ( 0.354 -0.354 -1.961) 2.024 4.845 ( 2.604 -2.604 4.487) 5.805 8.402 ( -3.244 3.244 -4.356) 6.326======================= Grid point 29 (22/120) =======================q-point: (-0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.571 ( 12.299 -12.299 0.000) 17.393 0.575 ( 12.084 -12.084 0.000) 17.089 0.974 ( 20.238 -20.238 0.000) 28.621 4.706 ( -2.600 2.600 -0.000) 3.677 4.832 ( 1.540 -1.540 0.000) 2.177 8.465 ( -3.912 3.912 -0.000) 5.532======================= Grid point 32 (23/120) =======================q-point: ( 0.13 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.769 ( 0.000 -0.000 14.967) 14.967 0.769 ( 0.000 -0.000 14.967) 14.967 1.348 ( 0.000 -0.000 26.337) 26.337 4.858 ( 0.000 -0.000 2.255) 2.255 4.858 ( 0.000 -0.000 2.255) 2.255 8.148 ( -0.000 0.000 -18.563) 18.563======================= Grid point 33 (24/120) =======================q-point: ( 0.20 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.963 ( -2.867 2.867 12.697) 13.328 0.985 ( -4.396 4.396 13.117) 14.515 1.675 ( -4.035 4.035 21.938) 22.668 4.845 ( 2.660 -2.660 3.554) 5.174 4.876 ( 0.607 -0.607 2.808) 2.936 7.999 ( -7.102 7.102 -21.259) 23.513======================= Grid point 34 (25/120) =======================q-point: ( 0.27 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.170 ( -3.853 3.853 10.043) 11.426 1.233 ( -4.619 4.619 11.679) 13.382 2.002 ( -5.725 5.725 15.612) 17.586 4.869 ( -0.816 0.816 5.473) 5.593 4.913 ( -0.929 0.929 3.946) 4.158 7.997 ( -13.727 13.727 -20.668) 28.356======================= Grid point 35 (26/120) =======================q-point: ( 0.33 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.356 ( -3.529 3.529 7.799) 9.259 1.444 ( -2.676 2.676 10.797) 11.441 2.276 ( -5.985 5.985 9.264) 12.548 5.006 ( -5.197 5.197 5.757) 9.336 5.016 ( -3.877 3.877 4.758) 7.259 8.146 ( -19.069 19.069 -19.410) 33.227======================= Grid point 36 (27/120) =======================q-point: ( 0.40 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.500 ( -2.243 2.243 6.016) 6.801 1.597 ( -0.492 0.492 10.120) 10.144 2.478 ( -5.182 5.182 4.088) 8.392 5.187 ( -6.227 6.227 4.460) 9.871 5.201 ( -6.793 6.793 3.146) 10.108 8.391 ( -21.538 21.538 -20.048) 36.465======================= Grid point 37 (28/120) =======================q-point: ( 0.47 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.590 ( -0.433 0.433 4.456) 4.498 1.696 ( 1.411 -1.411 9.297) 9.508 2.603 ( -3.682 3.682 0.330) 5.218 5.352 ( -5.357 5.357 -1.609) 7.745 5.376 ( -6.180 6.180 2.997) 9.240 8.628 ( -20.222 20.222 -22.904) 36.640======================= Grid point 38 (29/120) =======================q-point: ( 0.53 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.620 ( 1.418 -1.418 2.907) 3.531 1.743 ( 3.159 -3.159 7.972) 9.139 2.653 ( -1.731 1.731 -2.312) 3.367 5.395 ( -2.318 2.318 -6.263) 7.069 5.509 ( -3.226 3.226 0.863) 4.644 8.761 ( -15.760 15.760 -26.300) 34.474======================= Grid point 39 (30/120) =======================q-point: (-0.40 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.593 ( 2.995 -2.995 1.360) 4.449 1.732 ( 4.860 -4.860 6.018) 9.135 2.629 ( 0.633 -0.633 -4.177) 4.271 5.325 ( 0.782 -0.782 -8.431) 8.503 5.525 ( 1.752 -1.752 -1.318) 2.807 8.743 ( -9.904 9.904 -27.830) 31.156======================= Grid point 40 (31/120) =======================q-point: (-0.33 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.518 ( 4.276 -4.276 -0.007) 6.047 1.658 ( 6.524 -6.524 3.722) 9.949 2.528 ( 3.503 -3.503 -5.383) 7.315 5.191 ( 2.861 -2.861 -6.892) 7.992 5.401 ( 6.890 -6.890 -2.920) 10.172 8.600 ( -4.764 4.764 -25.522) 26.396======================= Grid point 41 (32/120) =======================q-point: (-0.27 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.402 ( 5.522 -5.522 -0.930) 7.864 1.522 ( 8.143 -8.143 1.665) 11.635 2.348 ( 6.961 -6.961 -5.648) 11.349 5.061 ( 3.489 -3.489 -2.701) 5.625 5.168 ( 9.936 -9.936 -3.324) 14.439 8.416 ( -1.973 1.973 -18.794) 19.000======================= Grid point 42 (33/120) =======================q-point: (-0.20 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.248 ( 7.101 -7.101 -1.092) 10.102 1.331 ( 9.671 -9.671 0.276) 13.679 2.089 ( 10.862 -10.862 -4.160) 15.915 4.912 ( 9.229 -9.229 -2.192) 13.235 4.978 ( 3.028 -3.028 0.776) 4.353 8.296 ( -1.797 1.797 -9.156) 9.502======================= Grid point 43 (34/120) =======================q-point: (-0.13 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.058 ( 9.008 -9.008 0.000) 12.740 1.098 ( 10.889 -10.889 0.000) 15.400 1.774 ( 14.648 -14.648 0.000) 20.716 4.732 ( 5.107 -5.107 0.000) 7.222 4.926 ( 2.478 -2.478 0.000) 3.505 8.299 ( -2.867 2.867 -0.000) 4.054======================= Grid point 48 (35/120) =======================q-point: ( 0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.072 ( 0.000 -0.000 11.742) 11.742 1.072 ( 0.000 -0.000 11.742) 11.742 1.879 ( 0.000 -0.000 20.378) 20.378 4.908 ( 0.000 -0.000 1.976) 1.976 4.908 ( 0.000 -0.000 1.976) 1.976 7.631 ( -0.000 0.000 -26.878) 26.878======================= Grid point 49 (36/120) =======================q-point: ( 0.27 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.217 ( -1.942 1.942 9.688) 10.069 1.249 ( -4.344 4.344 10.100) 11.821 2.105 ( -1.470 1.470 15.733) 15.870 4.917 ( 0.562 -0.562 2.555) 2.676 4.932 ( -0.452 0.452 2.045) 2.143 7.428 ( -10.167 10.167 -28.934) 32.309======================= Grid point 50 (37/120) =======================q-point: ( 0.33 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.371 ( -2.873 2.873 7.654) 8.666 1.472 ( -5.156 5.156 9.341) 11.850 2.290 ( -2.214 2.214 9.624) 10.121 4.969 ( -2.535 2.535 3.107) 4.744 4.988 ( -2.401 2.401 2.535) 4.237 7.431 ( -18.618 18.618 -28.980) 39.155======================= Grid point 51 (38/120) =======================q-point: ( 0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.513 ( -2.703 2.703 6.039) 7.147 1.675 ( -3.175 3.175 9.478) 10.488 2.424 ( -3.082 3.082 3.599) 5.653 5.090 ( -5.179 5.179 1.644) 7.506 5.101 ( -4.936 4.936 2.678) 7.476 7.587 ( -23.669 23.669 -29.313) 44.493======================= Grid point 52 (39/120) =======================q-point: ( 0.47 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.622 ( -1.449 1.449 4.714) 5.140 1.823 ( -0.323 0.323 9.520) 9.531 2.514 ( -3.615 3.615 -1.058) 5.221 5.212 ( -5.086 5.086 -1.631) 7.375 5.261 ( -6.434 6.434 2.105) 9.339 7.805 ( -24.833 24.833 -30.610) 46.587======================= Grid point 53 (40/120) =======================q-point: ( 0.53 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.680 ( 0.477 -0.477 3.418) 3.484 1.902 ( 2.297 -2.297 8.397) 9.003 2.563 ( -3.153 3.153 -3.742) 5.821 5.268 ( -2.987 2.987 -4.779) 6.378 5.419 ( -5.567 5.567 0.985) 7.934 7.993 ( -22.422 22.422 -31.435) 44.650======================= Grid point 54 (41/120) =======================q-point: (-0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.677 ( 2.455 -2.455 2.076) 4.045 1.908 ( 4.371 -4.371 6.051) 8.650 2.569 ( -1.525 1.525 -4.626) 5.104 5.244 ( -0.464 0.464 -5.810) 5.847 5.514 ( -2.059 2.059 -0.270) 2.925 8.100 ( -17.557 17.557 -29.505) 38.562======================= Grid point 55 (42/120) =======================q-point: (-0.33 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.619 ( 4.041 -4.041 0.851) 5.778 1.844 ( 5.999 -5.999 3.478) 9.170 2.525 ( 1.034 -1.034 -4.289) 4.531 5.173 ( 1.359 -1.359 -4.233) 4.649 5.495 ( 3.108 -3.108 -1.173) 4.549 8.130 ( -11.844 11.844 -23.115) 28.546======================= Grid point 56 (43/120) =======================q-point: (-0.27 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.519 ( 5.160 -5.160 0.043) 7.298 1.719 ( 7.433 -7.433 1.454) 10.611 2.426 ( 4.166 -4.166 -2.863) 6.550 5.099 ( 2.159 -2.159 -1.523) 3.412 5.352 ( 8.002 -8.002 -1.205) 11.380 8.135 ( -6.863 6.863 -12.365) 15.719======================= Grid point 57 (44/120) =======================q-point: (-0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.392 ( 6.073 -6.073 0.000) 8.589 1.544 ( 8.753 -8.753 0.000) 12.378 2.276 ( 7.569 -7.569 0.000) 10.705 5.041 ( 2.416 -2.416 0.000) 3.416 5.129 ( 10.456 -10.456 0.000) 14.787 8.180 ( -3.563 3.563 -0.000) 5.039======================= Grid point 64 (45/120) =======================q-point: ( 0.27 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.297 ( 0.000 -0.000 8.175) 8.175 1.297 ( 0.000 -0.000 8.175) 8.175 2.257 ( 0.000 -0.000 12.781) 12.781 4.942 ( 0.000 -0.000 1.005) 1.005 4.942 ( 0.000 -0.000 1.005) 1.005 6.953 ( -0.000 0.000 -32.474) 32.474======================= Grid point 65 (46/120) =======================q-point: ( 0.33 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.399 ( -1.672 1.672 6.429) 6.850 1.440 ( -4.916 4.916 6.826) 9.743 2.373 ( 0.166 -0.166 7.794) 7.798 4.957 ( -0.758 0.758 0.990) 1.459 4.964 ( -1.280 1.280 0.820) 1.987 6.719 ( -11.882 11.882 -32.923) 36.963======================= Grid point 66 (47/120) =======================q-point: ( 0.40 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.514 ( -2.685 2.685 5.029) 6.301 1.652 ( -6.622 6.622 6.596) 11.455 2.425 ( 0.037 -0.037 2.178) 2.179 5.011 ( -3.035 3.035 0.938) 4.393 5.026 ( -3.415 3.415 0.936) 4.919 6.722 ( -20.426 20.426 -32.655) 43.598======================= Grid point 67 (48/120) =======================q-point: ( 0.47 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.626 ( -2.552 2.552 3.978) 5.371 1.865 ( -4.849 4.849 7.223) 9.960 2.432 ( -1.259 1.259 -2.807) 3.324 5.099 ( -3.858 3.858 -0.015) 5.456 5.140 ( -5.590 5.590 0.867) 7.953 6.872 ( -24.791 24.791 -32.487) 47.797======================= Grid point 68 (49/120) =======================q-point: ( 0.53 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.710 ( -1.165 1.165 2.973) 3.399 2.014 ( -0.749 0.749 7.218) 7.295 2.432 ( -3.288 3.288 -5.773) 7.413 5.168 ( -2.607 2.607 -1.313) 3.913 5.288 ( -6.534 6.534 0.513) 9.255 7.087 ( -25.496 25.496 -30.633) 47.312======================= Grid point 69 (50/120) =======================q-point: (-0.40 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.740 ( 0.934 -0.934 1.851) 2.274 2.054 ( 3.019 -3.019 4.642) 6.307 2.454 ( -3.831 3.831 -4.942) 7.333 5.186 ( -0.689 0.689 -1.876) 2.114 5.429 ( -5.192 5.192 0.042) 7.343 7.324 ( -23.057 23.057 -24.681) 40.895======================= Grid point 70 (51/120) =======================q-point: (-0.33 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.710 ( 2.960 -2.960 0.753) 4.253 1.998 ( 4.873 -4.873 1.834) 7.132 2.478 ( -1.744 1.744 -2.539) 3.540 5.165 ( 0.730 -0.730 -1.322) 1.677 5.506 ( -1.450 1.450 -0.261) 2.067 7.573 ( -18.330 18.330 -13.800) 29.366======================= Grid point 71 (52/120) =======================q-point: (-0.27 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.629 ( 4.397 -4.397 0.000) 6.218 1.882 ( 6.206 -6.206 0.000) 8.776 2.470 ( 1.194 -1.194 0.000) 1.688 5.131 ( 1.479 -1.479 0.000) 2.091 5.480 ( 3.589 -3.589 0.000) 5.075 7.843 ( -12.532 12.532 -0.000) 17.722======================= Grid point 80 (53/120) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.443 ( 0.000 -0.000 4.849) 4.849 1.443 ( 0.000 -0.000 4.849) 4.849 2.445 ( 0.000 -0.000 3.730) 3.730 4.953 ( 0.000 -0.000 0.029) 0.029 4.953 ( 0.000 -0.000 0.029) 0.029 6.209 ( -0.000 0.000 -32.119) 32.119======================= Grid point 81 (54/120) =======================q-point: ( 0.40 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.510 ( -1.776 1.776 3.557) 4.354 1.560 ( -5.772 5.772 3.878) 9.037 2.449 ( 0.919 -0.919 -1.025) 1.655 4.969 ( -1.546 1.546 0.400) 2.222 4.971 ( -1.773 1.773 -0.099) 2.510 5.995 ( -11.396 11.396 -29.761) 33.844======================= Grid point 82 (55/120) =======================q-point: ( 0.47 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.600 ( -2.916 2.916 2.693) 4.926 1.770 ( -8.368 8.368 3.850) 12.444 2.393 ( 0.971 -0.971 -4.529) 4.732 5.035 ( -3.948 3.948 -0.018) 5.583 5.037 ( -2.934 2.934 2.009) 4.610 6.017 ( -19.026 19.026 -28.332) 39.072======================= Grid point 83 (56/120) =======================q-point: ( 0.53 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.693 ( -2.700 2.700 1.939) 4.282 1.998 ( -7.053 7.053 4.526) 10.953 2.318 ( -0.094 0.094 -6.273) 6.274 5.124 ( -1.972 1.972 2.582) 3.801 5.148 ( -5.896 5.896 0.027) 8.338 6.204 ( -23.933 23.933 -24.474) 41.768======================= Grid point 84 (57/120) =======================q-point: ( 0.60 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.755 ( -1.117 1.117 1.013) 1.876 2.145 ( 0.316 -0.316 4.315) 4.338 2.291 ( -5.025 5.025 -5.487) 8.978 5.171 ( -0.362 0.362 1.029) 1.149 5.292 ( -6.566 6.566 0.005) 9.286 6.544 ( -25.467 25.467 -14.316) 38.757======================= Grid point 85 (58/120) =======================q-point: (-0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.761 ( 1.068 -1.068 0.000) 1.510 2.105 ( 3.688 -3.688 0.000) 5.216 2.390 ( -4.701 4.701 -0.000) 6.649 5.172 ( 0.417 -0.417 0.000) 0.590 5.428 ( -5.066 5.066 -0.000) 7.165 7.019 ( -23.262 23.262 -0.000) 32.897======================= Grid point 96 (59/120) =======================q-point: ( 0.40 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.521 ( 0.000 -0.000 2.274) 2.274 1.521 ( 0.000 -0.000 2.274) 2.274 2.428 ( -0.000 0.000 -4.661) 4.661 4.948 ( -0.000 0.000 -0.405) 0.405 4.948 ( -0.000 0.000 -0.405) 0.405 5.570 ( -0.000 0.000 -22.949) 22.949======================= Grid point 97 (60/120) =======================q-point: ( 0.47 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.565 ( -2.004 2.004 1.453) 3.184 1.620 ( -6.525 6.525 1.629) 9.371 2.355 ( 0.763 -0.763 -5.885) 5.983 4.965 ( -1.987 1.987 -0.318) 2.827 4.992 ( -3.604 3.604 2.098) 5.512 5.433 ( -7.862 7.862 -19.056) 22.063======================= Grid point 98 (61/120) =======================q-point: ( 0.53 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.639 ( -3.175 3.175 0.822) 4.565 1.827 ( -9.676 9.676 1.280) 13.743 2.277 ( 1.021 -1.021 -3.872) 4.132 5.032 ( -4.141 4.141 -0.130) 5.858 5.128 ( -2.264 2.264 5.907) 6.718 5.500 ( -17.266 17.266 -15.939) 29.160======================= Grid point 99 (62/120) =======================q-point: (-0.40 -0.60 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.715 ( -2.798 2.798 -0.000) 3.957 2.059 ( -9.528 9.528 -0.000) 13.474 2.224 ( 1.708 -1.708 0.000) 2.416 5.147 ( -5.977 5.977 -0.000) 8.453 5.178 ( -0.077 0.077 -0.000) 0.109 5.891 ( -24.247 24.247 -0.000) 34.290======================= Grid point 113 (63/120) =======================q-point: ( 0.47 0.47 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.553 ( 0.000 -0.000 0.615) 0.615 1.553 ( 0.000 -0.000 0.615) 0.615 2.302 ( -0.000 0.000 -4.356) 4.356 4.940 ( -0.000 0.000 -0.222) 0.222 4.940 ( -0.000 0.000 -0.222) 0.222 5.217 ( -0.000 0.000 -7.883) 7.883======================= Grid point 114 (64/120) =======================q-point: (-0.47 -0.53 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.581 ( -2.115 2.115 -0.000) 2.991 1.638 ( -6.824 6.824 -0.000) 9.651 2.271 ( 0.460 -0.460 0.000) 0.651 4.961 ( -2.038 2.038 -0.000) 2.882 5.058 ( -10.426 10.426 -0.000) 14.744 5.173 ( -0.068 0.068 -0.000) 0.096======================= Grid point 262 (65/120) =======================q-point: ( 0.20 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.868 ( 0.000 7.457 13.088) 15.063 0.871 ( 0.000 8.281 13.348) 15.708 1.474 ( 0.000 10.559 22.227) 24.608 4.741 ( -0.000 -5.816 4.367) 7.273 4.878 ( 0.000 1.639 2.317) 2.838 8.251 ( -0.000 5.932 -14.665) 15.820======================= Grid point 263 (66/120) =======================q-point: ( 0.27 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.091 ( -1.224 7.116 10.558) 12.791 1.125 ( -2.216 7.776 11.779) 14.288 1.843 ( -4.610 10.081 16.793) 20.122 4.783 ( -1.791 0.865 6.919) 7.199 4.912 ( 2.315 2.625 3.029) 4.629 8.208 ( -7.400 8.481 -13.871) 17.863======================= Grid point 264 (67/120) =======================q-point: ( 0.33 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.287 ( -1.901 5.273 8.301) 10.016 1.350 ( -0.968 6.435 10.330) 12.209 2.169 ( -6.350 8.342 11.062) 15.241 4.953 ( -3.572 7.386 8.167) 11.576 4.977 ( -1.012 3.866 4.312) 5.879 8.303 ( -15.667 10.964 -12.137) 22.648======================= Grid point 265 (68/120) =======================q-point: ( 0.40 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.438 ( -1.503 3.202 6.649) 7.532 1.522 ( 1.191 5.023 8.907) 10.294 2.418 ( -6.125 5.994 6.081) 10.508 5.108 ( -5.937 4.258 4.089) 8.372 5.196 ( -4.239 10.076 7.152) 13.063 8.515 ( -22.163 11.494 -12.081) 27.735======================= Grid point 266 (69/120) =======================q-point: ( 0.47 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.543 ( -0.266 1.612 5.210) 5.461 1.637 ( 3.439 3.296 7.655) 9.016 2.580 ( -4.846 3.535 2.201) 6.389 5.277 ( -8.900 3.207 2.428) 9.767 5.407 ( -3.116 8.309 3.299) 9.467 8.753 ( -24.829 8.785 -14.804) 30.212======================= Grid point 267 (70/120) =======================q-point: ( 0.53 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.597 ( 1.529 0.479 3.503) 3.852 1.693 ( 5.267 1.160 6.552) 8.487 2.659 ( -3.020 1.161 -0.733) 3.318 5.405 ( -7.369 1.005 -1.637) 7.615 5.515 ( -1.472 3.349 -0.361) 3.676 8.907 ( -23.409 3.284 -19.312) 30.524======================= Grid point 278 (71/120) =======================q-point: ( 0.27 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.146 ( 0.000 5.421 11.313) 12.544 1.150 ( 0.000 6.501 11.066) 12.835 1.934 ( 0.000 4.901 17.945) 18.602 4.855 ( 0.000 -2.058 5.037) 5.441 4.929 ( 0.000 1.767 2.044) 2.702 7.815 ( -0.000 13.499 -23.749) 27.318======================= Grid point 279 (72/120) =======================q-point: ( 0.33 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.316 ( 0.361 5.603 9.053) 10.653 1.373 ( -3.367 6.159 10.003) 12.220 2.176 ( -2.429 4.804 12.230) 13.362 4.940 ( -1.329 4.457 6.005) 7.595 4.973 ( -0.093 2.697 2.327) 3.564 7.780 ( -10.221 17.653 -23.887) 31.412======================= Grid point 280 (73/120) =======================q-point: ( 0.40 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.465 ( -0.340 4.392 7.251) 8.484 1.576 ( -1.975 4.486 9.537) 10.723 2.369 ( -3.855 4.443 6.359) 8.662 5.048 ( -3.357 3.494 2.365) 5.391 5.114 ( -2.789 9.197 4.976) 10.822 7.891 ( -19.595 19.165 -24.045) 36.461======================= Grid point 281 (74/120) =======================q-point: ( 0.47 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.582 ( 0.038 2.722 5.802) 6.408 1.729 ( 0.670 2.497 9.218) 9.573 2.506 ( -4.414 3.622 1.501) 5.904 5.170 ( -7.074 3.223 1.285) 7.879 5.298 ( -2.855 9.719 1.896) 10.306 8.081 ( -25.560 17.502 -25.685) 40.242======================= Grid point 282 (75/120) =======================q-point: ( 0.53 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.653 ( 1.442 1.023 4.344) 4.690 1.823 ( 3.336 0.339 8.408) 9.052 2.585 ( -4.052 2.258 -1.884) 5.007 5.283 ( -6.999 1.988 -2.125) 7.580 5.429 ( -3.007 6.291 -0.429) 6.986 8.252 ( -27.201 12.821 -28.215) 41.235======================= Grid point 283 (76/120) =======================q-point: (-0.40 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.669 ( 3.363 -0.523 2.760) 4.382 1.850 ( 5.365 -1.978 6.691) 8.801 2.606 ( -2.658 0.477 -3.842) 4.696 5.303 ( -2.859 0.260 -6.294) 6.918 5.498 ( -3.200 0.513 -0.853) 3.351 8.331 ( -25.219 6.226 -29.639) 39.411======================= Grid point 284 (77/120) =======================q-point: (-0.33 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.629 ( 5.200 -1.834 1.278) 5.660 1.808 ( 6.667 -4.267 4.244) 8.981 2.568 ( -0.155 -1.584 -4.634) 4.900 5.229 ( 0.371 -1.756 -6.828) 7.060 5.478 ( -0.049 -5.267 -1.656) 5.521 8.297 ( -21.346 -0.632 -27.791) 35.048======================= Grid point 285 (78/120) =======================q-point: (-0.27 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.542 ( 6.698 -2.903 0.212) 7.303 1.701 ( 7.560 -6.377 1.848) 10.062 2.468 ( 3.415 -3.805 -4.438) 6.770 5.123 ( 1.880 -2.935 -4.073) 5.360 5.343 ( 4.727 -9.601 -2.220) 10.929 8.194 ( -17.586 -6.095 -21.419) 28.376======================= Grid point 286 (79/120) =======================q-point: (-0.20 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.420 ( 8.046 -3.896 -0.234) 8.943 1.539 ( 8.474 -8.206 0.235) 11.799 2.305 ( 7.850 -6.072 -3.029) 10.377 5.039 ( 2.194 -3.037 -0.765) 3.824 5.126 ( 8.290 -10.631 -1.706) 13.589 8.103 ( -15.341 -9.088 -11.150) 21.030======================= Grid point 287 (80/120) =======================q-point: (-0.13 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.269 ( 9.475 -5.142 0.000) 10.780 1.336 ( 9.798 -9.255 0.000) 13.478 2.090 ( 12.632 -8.263 0.000) 15.095 4.910 ( 8.937 -7.198 0.000) 11.475 4.981 ( 2.216 -2.679 0.000) 3.476 8.102 ( -14.596 -9.598 0.000) 17.470======================= Grid point 294 (81/120) =======================q-point: ( 0.33 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.365 ( 0.000 5.681 7.872) 9.707 1.373 ( 0.000 5.381 8.660) 10.196 2.267 ( 0.000 1.236 11.226) 11.294 4.949 ( 0.000 2.062 3.021) 3.658 4.965 ( 0.000 1.890 1.064) 2.169 7.193 ( -0.000 18.602 -30.708) 35.903======================= Grid point 295 (82/120) =======================q-point: ( 0.40 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.492 ( 1.350 5.675 6.447) 8.694 1.574 ( -5.056 5.878 7.796) 10.995 2.381 ( -0.778 1.241 5.688) 5.874 5.005 ( -1.239 2.821 0.910) 3.213 5.042 ( -1.444 6.733 2.628) 7.370 7.150 ( -11.831 22.871 -31.081) 40.362======================= Grid point 296 (83/120) =======================q-point: ( 0.47 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.606 ( 0.575 4.656 5.172) 6.983 1.775 ( -4.140 4.063 8.013) 9.892 2.446 ( -1.922 1.878 0.295) 2.703 5.079 ( -4.300 3.101 0.482) 5.323 5.176 ( -2.353 8.854 0.870) 9.203 7.250 ( -21.159 23.185 -31.573) 44.521======================= Grid point 297 (84/120) =======================q-point: ( 0.53 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.694 ( 1.016 2.892 4.068) 5.094 1.927 ( -0.858 1.218 8.001) 8.138 2.480 ( -3.548 2.419 -3.768) 5.713 5.167 ( -5.250 2.486 -1.132) 5.918 5.304 ( -3.846 7.369 -0.703) 8.342 7.411 ( -26.320 20.265 -31.796) 45.983======================= Grid point 298 (85/120) =======================q-point: ( 0.60 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.735 ( 2.584 0.855 2.902) 3.979 1.994 ( 2.770 -1.858 6.202) 7.042 2.500 ( -4.363 2.140 -5.142) 7.075 5.208 ( -2.686 0.951 -3.306) 4.365 5.414 ( -5.694 3.596 -0.809) 6.783 7.567 ( -27.435 14.844 -29.862) 43.183======================= Grid point 299 (86/120) =======================q-point: (-0.33 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.720 ( 4.608 -0.927 1.704) 4.999 1.966 ( 4.725 -4.508 3.169) 7.258 2.506 ( -2.817 0.727 -4.138) 5.058 5.184 ( -0.371 -0.909 -3.394) 3.533 5.478 ( -4.153 -1.230 -0.850) 4.413 7.690 ( -25.590 7.938 -23.820) 35.850======================= Grid point 300 (87/120) =======================q-point: (-0.27 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.652 ( 6.394 -2.159 0.649) 6.780 1.867 ( 5.550 -6.636 1.017) 8.710 2.480 ( 0.441 -1.358 -2.359) 2.758 5.133 ( 0.801 -2.099 -1.741) 2.842 5.449 ( 0.299 -6.334 -0.770) 6.387 7.798 ( -22.215 0.844 -13.160) 25.834======================= Grid point 301 (88/120) =======================q-point: (-0.20 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.547 ( 7.532 -2.979 0.000) 8.099 1.719 ( 6.653 -8.070 0.000) 10.459 2.412 ( 4.189 -3.665 0.000) 5.566 5.084 ( 1.361 -2.583 0.000) 2.919 5.317 ( 5.212 -10.102 0.000) 11.367 7.927 ( -18.584 -5.123 -0.000) 19.277======================= Grid point 310 (89/120) =======================q-point: ( 0.40 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.506 ( 0.000 5.314 4.726) 7.112 1.536 ( 0.000 6.675 5.830) 8.862 2.430 ( 0.000 -0.892 3.025) 3.154 4.977 ( 0.000 1.985 0.071) 1.987 4.993 ( 0.000 4.152 1.079) 4.290 6.466 ( -0.000 20.361 -32.500) 38.351======================= Grid point 311 (90/120) =======================q-point: ( 0.47 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.606 ( 1.171 5.974 3.722) 7.135 1.724 ( -6.175 7.116 5.423) 10.871 2.426 ( 0.217 -0.656 -1.701) 1.836 5.014 ( -2.130 2.667 0.093) 3.415 5.075 ( -1.234 6.734 0.734) 6.885 6.427 ( -11.694 23.920 -31.482) 41.232======================= Grid point 312 (91/120) =======================q-point: ( 0.53 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.698 ( 0.596 5.046 2.965) 5.883 1.932 ( -6.251 5.083 5.797) 9.925 2.384 ( -0.761 0.430 -5.430) 5.500 5.086 ( -4.124 2.442 0.601) 4.830 5.176 ( -2.791 6.576 -0.443) 7.158 6.538 ( -20.161 24.099 -29.479) 43.084======================= Grid point 313 (92/120) =======================q-point: ( 0.60 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.765 ( 1.378 3.195 2.153) 4.092 2.080 ( -1.567 0.294 5.495) 5.721 2.352 ( -4.199 2.607 -6.733) 8.352 5.153 ( -2.348 0.936 0.504) 2.577 5.282 ( -6.442 4.898 -1.144) 8.173 6.749 ( -24.999 21.435 -24.050) 40.778======================= Grid point 314 (93/120) =======================q-point: (-0.33 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.782 ( 3.279 1.080 1.124) 3.631 2.084 ( 2.740 -4.162 1.748) 5.281 2.395 ( -5.630 3.343 -2.957) 7.185 5.168 ( -0.344 -0.661 -0.334) 0.817 5.396 ( -7.511 2.153 -0.570) 7.834 7.039 ( -26.605 15.965 -13.740) 33.934======================= Grid point 315 (94/120) =======================q-point: (-0.27 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.741 ( 5.249 -0.785 0.000) 5.307 1.997 ( 3.898 -5.902 0.000) 7.073 2.455 ( -2.772 1.173 -0.000) 3.010 5.151 ( 0.349 -1.558 0.000) 1.597 5.467 ( -4.524 -1.845 -0.000) 4.886 7.396 ( -25.476 8.611 -0.000) 26.892======================= Grid point 326 (95/120) =======================q-point: ( 0.47 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.583 ( 0.000 5.180 2.240) 5.643 1.638 ( 0.000 8.463 3.224) 9.056 2.408 ( -0.000 -1.471 -4.472) 4.708 4.972 ( 0.000 2.047 -0.381) 2.083 5.015 ( 0.000 5.169 1.492) 5.380 5.787 ( -0.000 18.211 -26.265) 31.961======================= Grid point 327 (96/120) =======================q-point: ( 0.53 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.665 ( 0.476 6.149 1.583) 6.367 1.818 ( -6.771 9.026 2.880) 11.645 2.328 ( 0.494 -1.346 -5.664) 5.843 5.016 ( -3.612 2.721 0.081) 4.523 5.106 ( -0.600 4.750 2.729) 5.511 5.797 ( -9.923 22.738 -22.721) 33.641======================= Grid point 328 (97/120) =======================q-point: ( 0.60 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.742 ( 0.326 5.364 0.973) 5.461 2.035 ( -8.372 7.389 3.083) 11.584 2.247 ( 0.317 -1.430 -4.971) 5.183 5.115 ( -6.331 2.859 1.391) 7.085 5.172 ( -1.142 2.002 0.344) 2.330 6.019 ( -18.128 25.118 -13.762) 33.896======================= Grid point 329 (98/120) =======================q-point: (-0.33 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.790 ( 1.510 3.462 -0.000) 3.776 2.166 ( 1.793 -3.546 0.000) 3.974 2.240 ( -8.395 6.237 -0.000) 10.458 5.174 ( -0.155 -0.490 0.000) 0.514 5.262 ( -8.767 3.855 -0.000) 9.577 6.452 ( -23.945 22.311 -0.000) 32.729======================= Grid point 342 (99/120) =======================q-point: ( 0.53 0.47 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.614 ( 0.000 5.150 0.611) 5.186 1.685 ( -0.000 9.766 1.011) 9.818 2.289 ( -0.000 -1.092 -4.043) 4.188 4.964 ( 0.000 2.077 -0.214) 2.088 5.090 ( -0.000 7.426 5.893) 9.480 5.318 ( -0.000 13.300 -15.001) 20.048======================= Grid point 343 (100/120) =======================q-point: (-0.40 -0.53 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.682 ( 0.126 6.218 -0.000) 6.219 1.851 ( -7.026 10.162 -0.000) 12.354 2.248 ( 0.472 -1.668 0.000) 1.734 5.017 ( -4.315 3.000 -0.000) 5.255 5.175 ( -0.095 0.017 -0.000) 0.097 5.494 ( -9.057 25.206 -0.000) 26.784======================= Grid point 523 (101/120) =======================q-point: ( 0.40 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.479 ( 0.000 3.550 9.003) 9.677 1.530 ( 0.000 8.344 7.244) 11.050 2.323 ( 0.000 3.638 7.723) 8.537 5.021 ( 0.000 2.861 1.206) 3.105 5.080 ( 0.000 9.311 5.432) 10.780 7.645 ( -0.000 18.435 -25.494) 31.461======================= Grid point 524 (102/120) =======================q-point: ( 0.47 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.600 ( 1.386 3.091 7.530) 8.257 1.710 ( -1.860 6.768 6.716) 9.714 2.430 ( -1.841 2.691 2.927) 4.381 5.073 ( -1.679 3.010 0.849) 3.549 5.249 ( -1.245 10.297 2.363) 10.637 7.616 ( -12.362 16.005 -27.020) 33.750======================= Grid point 525 (103/120) =======================q-point: ( 0.53 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.689 ( 1.834 2.247 5.878) 6.555 1.863 ( -0.209 4.284 6.743) 7.992 2.493 ( -3.390 1.714 -1.392) 4.046 5.145 ( -4.158 2.472 0.064) 4.837 5.374 ( -1.882 7.515 -1.608) 7.912 7.655 ( -22.453 10.833 -28.777) 38.074======================= Grid point 526 (104/120) =======================q-point: ( 0.60 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.738 ( 2.790 0.822 4.254) 5.153 1.952 ( 3.057 1.481 5.816) 6.735 2.518 ( -4.576 0.588 -4.188) 6.231 5.208 ( -4.605 0.960 -2.030) 5.123 5.425 ( -2.775 2.705 -3.683) 5.347 7.697 ( -28.158 3.825 -29.744) 41.136======================= Grid point 539 (105/120) =======================q-point: ( 0.47 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.661 ( 0.000 7.887 4.454) 9.058 1.668 ( 0.000 4.053 7.515) 8.538 2.427 ( 0.000 0.770 1.245) 1.464 5.035 ( 0.000 2.996 0.170) 3.000 5.148 ( 0.000 8.961 0.855) 9.001 6.986 ( -0.000 22.666 -31.554) 38.851======================= Grid point 540 (106/120) =======================q-point: ( 0.53 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.742 ( 3.541 4.915 4.710) 7.673 1.850 ( -5.234 4.684 5.882) 9.162 2.429 ( -0.921 0.698 -3.095) 3.304 5.080 ( -1.893 2.941 -0.060) 3.498 5.245 ( -1.387 7.519 -1.982) 7.899 6.942 ( -12.236 19.047 -30.845) 38.261======================= Grid point 541 (107/120) =======================q-point: ( 0.60 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.798 ( 3.233 3.114 3.740) 5.843 2.002 ( -2.599 1.923 5.490) 6.371 2.404 ( -3.187 0.817 -6.215) 7.032 5.136 ( -2.970 1.813 -0.419) 3.505 5.304 ( -3.519 4.165 -3.841) 6.670 6.982 ( -21.337 13.110 -28.332) 37.813======================= Grid point 542 (108/120) =======================q-point: (-0.33 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.819 ( 4.121 1.165 2.892) 5.167 2.049 ( 2.246 -2.237 2.229) 3.875 2.401 ( -6.020 1.242 -5.063) 7.963 5.161 ( -1.465 -0.347 -1.401) 2.056 5.347 ( -6.332 0.535 -2.925) 6.996 7.071 ( -26.547 5.650 -22.712) 35.391======================= Grid point 543 (109/120) =======================q-point: (-0.27 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.795 ( 5.928 -0.262 1.938) 6.242 1.970 ( 3.712 -5.663 -0.909) 6.832 2.436 ( -4.436 0.460 -1.947) 4.867 5.138 ( -0.211 -2.009 -1.319) 2.413 5.379 ( -5.727 -3.674 -1.217) 6.912 7.198 ( -28.700 -2.470 -12.949) 31.582======================= Grid point 544 (110/120) =======================q-point: (-0.20 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.721 ( 7.638 -1.184 0.000) 7.729 1.841 ( 4.161 -7.675 0.000) 8.730 2.453 ( -0.789 -1.038 0.000) 1.304 5.102 ( 0.272 -2.697 0.000) 2.710 5.351 ( -1.910 -7.908 0.000) 8.136 7.377 ( -28.671 -10.107 -0.000) 30.400======================= Grid point 555 (111/120) =======================q-point: ( 0.53 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.735 ( 0.000 7.698 2.154) 7.994 1.813 ( -0.000 5.762 5.271) 7.809 2.380 ( -0.000 -0.702 -4.976) 5.025 5.032 ( 0.000 3.080 -0.325) 3.097 5.147 ( 0.000 5.924 -0.169) 5.926 6.292 ( -0.000 23.496 -28.046) 36.587======================= Grid point 556 (112/120) =======================q-point: ( 0.60 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.815 ( 3.190 6.466 1.954) 7.470 1.972 ( -6.237 4.249 4.769) 8.927 2.304 ( -0.450 -0.705 -7.042) 7.091 5.081 ( -2.792 2.732 0.298) 3.917 5.194 ( -1.466 3.022 -1.982) 3.900 6.320 ( -10.685 20.417 -21.816) 31.733======================= Grid point 557 (113/120) =======================q-point: ( 0.67 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.858 ( 3.675 4.421 1.525) 5.948 2.107 ( -1.862 -1.421 3.803) 4.467 2.248 ( -5.568 1.994 -6.154) 8.535 5.148 ( -1.990 0.168 1.638) 2.583 5.222 ( -5.986 1.841 -3.199) 7.032 6.494 ( -18.960 14.578 -12.361) 26.922======================= Grid point 558 (114/120) =======================q-point: (-0.27 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.858 ( 5.049 2.335 0.000) 5.562 2.061 ( 1.912 -5.721 0.000) 6.032 2.340 ( -7.328 2.684 -0.000) 7.804 5.151 ( -0.216 -1.619 0.000) 1.633 5.308 ( -8.420 0.022 -0.000) 8.420 6.794 ( -25.163 6.479 -0.000) 25.984======================= Grid point 571 (115/120) =======================q-point: ( 0.60 0.47 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.765 ( 0.000 7.644 0.597) 7.667 1.901 ( -0.000 8.025 2.303) 8.349 2.253 ( -0.000 -2.044 -4.392) 4.844 5.026 ( 0.000 3.121 -0.196) 3.127 5.164 ( 0.000 1.187 1.400) 1.836 5.808 ( -0.000 24.650 -12.687) 27.723======================= Grid point 572 (116/120) =======================q-point: (-0.33 -0.53 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.836 ( 2.556 6.932 -0.000) 7.388 2.046 ( -7.118 6.652 -0.000) 9.743 2.191 ( 0.499 -3.477 0.000) 3.513 5.089 ( -4.953 3.129 -0.000) 5.858 5.170 ( -0.130 -0.546 0.000) 0.561 6.056 ( -9.461 21.612 -0.000) 23.592======================= Grid point 785 (117/120) =======================q-point: ( 0.60 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.882 ( 0.000 0.583 6.470) 6.496 1.910 ( -0.000 7.478 2.039) 7.751 2.371 ( -0.000 -0.469 -6.270) 6.287 5.101 ( 0.000 2.768 -0.267) 2.780 5.262 ( 0.000 3.889 -4.913) 6.266 6.722 ( -0.000 12.417 -26.906) 29.633======================= Grid point 786 (118/120) =======================q-point: ( 0.67 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.912 ( 4.158 0.776 4.359) 6.074 2.039 ( -3.280 3.097 2.465) 5.141 2.289 ( -2.588 -1.065 -7.945) 8.424 5.131 ( -0.827 1.568 -0.173) 1.781 5.237 ( -2.769 0.646 -5.786) 6.447 6.615 ( -11.417 4.303 -20.303) 23.687======================= Grid point 801 (119/120) =======================q-point: ( 0.67 0.47 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.939 ( 0.000 7.405 0.571) 7.427 2.015 ( -0.000 1.624 5.368) 5.608 2.202 ( -0.000 -2.248 -7.310) 7.648 5.095 ( 0.000 2.804 -0.177) 2.809 5.173 ( 0.000 -0.308 -2.266) 2.287 6.269 ( -0.000 13.888 -11.159) 17.816======================= Grid point 802 (120/120) =======================q-point: (-0.27 0.47 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 0.00e+00 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.973 ( 5.386 4.674 -0.000) 7.131 2.088 ( 0.535 -5.640 0.000) 5.665 2.151 ( -8.177 2.892 -0.000) 8.673 5.146 ( -0.157 -1.658 0.000) 1.665 5.148 ( -4.369 1.935 -0.000) 4.778 6.373 ( -10.222 5.167 -0.000) 11.454=================== 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 3/20250 10.0 528.679 528.679 528.679 -0.000 0.000 0.000 3/20250 20.0 108.880 108.880 108.880 -0.000 0.000 0.000 3/20250 30.0 75.302 75.302 75.302 -0.000 0.000 0.000 3/20250 40.0 48.706 48.706 48.706 -0.000 0.000 0.000 3/20250 50.0 31.660 31.660 31.660 -0.000 0.000 0.000 3/20250 60.0 22.084 22.084 22.084 -0.000 0.000 0.000 3/20250 70.0 16.527 16.527 16.527 -0.000 0.000 0.000 3/20250 80.0 13.073 13.073 13.073 -0.000 0.000 0.000 3/20250 90.0 10.777 10.777 10.777 -0.000 0.000 0.000 3/20250 100.0 9.163 9.163 9.163 -0.000 0.000 0.000 3/20250 110.0 7.975 7.975 7.975 -0.000 0.000 0.000 3/20250 120.0 7.067 7.067 7.067 -0.000 0.000 0.000 3/20250 130.0 6.351 6.351 6.351 -0.000 0.000 0.000 3/20250 140.0 5.773 5.773 5.773 -0.000 0.000 0.000 3/20250 150.0 5.296 5.296 5.296 -0.000 0.000 0.000 3/20250 160.0 4.895 4.895 4.895 -0.000 0.000 0.000 3/20250 170.0 4.553 4.553 4.553 -0.000 0.000 0.000 3/20250 180.0 4.258 4.258 4.258 -0.000 0.000 0.000 3/20250 190.0 4.001 4.001 4.001 -0.000 0.000 0.000 3/20250 200.0 3.774 3.774 3.774 -0.000 0.000 0.000 3/20250 210.0 3.573 3.573 3.573 -0.000 0.000 0.000 3/20250 220.0 3.393 3.393 3.393 -0.000 0.000 0.000 3/20250 230.0 3.231 3.231 3.231 -0.000 0.000 0.000 3/20250 240.0 3.084 3.084 3.084 -0.000 0.000 0.000 3/20250 250.0 2.950 2.950 2.950 -0.000 0.000 0.000 3/20250 260.0 2.828 2.828 2.828 -0.000 0.000 0.000 3/20250 270.0 2.716 2.716 2.716 -0.000 0.000 0.000 3/20250 280.0 2.613 2.613 2.613 -0.000 0.000 0.000 3/20250 290.0 2.517 2.517 2.517 -0.000 0.000 0.000 3/20250 300.0 2.429 2.429 2.429 -0.000 0.000 0.000 3/20250 310.0 2.346 2.346 2.346 -0.000 0.000 0.000 3/20250 320.0 2.269 2.269 2.269 -0.000 0.000 0.000 3/20250 330.0 2.197 2.197 2.197 -0.000 0.000 0.000 3/20250 340.0 2.130 2.130 2.130 -0.000 0.000 0.000 3/20250 350.0 2.067 2.067 2.067 -0.000 0.000 0.000 3/20250 360.0 2.007 2.007 2.007 -0.000 0.000 0.000 3/20250 370.0 1.951 1.951 1.951 -0.000 0.000 0.000 3/20250 380.0 1.898 1.898 1.898 -0.000 0.000 0.000 3/20250 390.0 1.848 1.848 1.848 -0.000 0.000 0.000 3/20250 400.0 1.800 1.800 1.800 -0.000 0.000 0.000 3/20250 410.0 1.755 1.755 1.755 -0.000 0.000 0.000 3/20250 420.0 1.712 1.712 1.712 -0.000 0.000 0.000 3/20250 430.0 1.671 1.671 1.671 -0.000 0.000 0.000 3/20250 440.0 1.632 1.632 1.632 -0.000 0.000 0.000 3/20250 450.0 1.595 1.595 1.595 -0.000 0.000 0.000 3/20250 460.0 1.560 1.560 1.560 -0.000 0.000 0.000 3/20250 470.0 1.526 1.526 1.526 -0.000 0.000 0.000 3/20250 480.0 1.493 1.493 1.493 -0.000 0.000 0.000 3/20250 490.0 1.462 1.462 1.462 -0.000 0.000 0.000 3/20250 500.0 1.433 1.433 1.433 -0.000 0.000 0.000 3/20250 510.0 1.404 1.404 1.404 -0.000 0.000 0.000 3/20250 520.0 1.377 1.377 1.377 -0.000 0.000 0.000 3/20250 530.0 1.350 1.350 1.350 -0.000 0.000 0.000 3/20250 540.0 1.325 1.325 1.325 -0.000 0.000 0.000 3/20250 550.0 1.300 1.300 1.300 -0.000 0.000 0.000 3/20250 560.0 1.277 1.277 1.277 -0.000 0.000 0.000 3/20250 570.0 1.254 1.254 1.254 -0.000 0.000 0.000 3/20250 580.0 1.232 1.232 1.232 -0.000 0.000 0.000 3/20250 590.0 1.211 1.211 1.211 -0.000 0.000 0.000 3/20250 600.0 1.191 1.191 1.191 -0.000 0.000 0.000 3/20250 610.0 1.171 1.171 1.171 -0.000 0.000 0.000 3/20250 620.0 1.152 1.152 1.152 -0.000 0.000 0.000 3/20250 630.0 1.133 1.133 1.133 -0.000 0.000 0.000 3/20250 640.0 1.115 1.115 1.115 -0.000 0.000 0.000 3/20250 650.0 1.098 1.098 1.098 -0.000 0.000 0.000 3/20250 660.0 1.081 1.081 1.081 -0.000 0.000 0.000 3/20250 670.0 1.065 1.065 1.065 -0.000 0.000 0.000 3/20250 680.0 1.049 1.049 1.049 -0.000 0.000 0.000 3/20250 690.0 1.034 1.034 1.034 -0.000 0.000 0.000 3/20250 700.0 1.019 1.019 1.019 -0.000 0.000 0.000 3/20250 710.0 1.004 1.004 1.004 -0.000 0.000 0.000 3/20250 720.0 0.990 0.990 0.990 -0.000 0.000 0.000 3/20250 730.0 0.977 0.977 0.977 -0.000 0.000 0.000 3/20250 740.0 0.963 0.963 0.963 -0.000 0.000 0.000 3/20250 750.0 0.950 0.950 0.950 -0.000 0.000 0.000 3/20250 760.0 0.938 0.938 0.938 -0.000 0.000 0.000 3/20250 770.0 0.926 0.926 0.926 -0.000 0.000 0.000 3/20250 780.0 0.914 0.914 0.914 -0.000 0.000 0.000 3/20250 790.0 0.902 0.902 0.902 -0.000 0.000 0.000 3/20250 800.0 0.891 0.891 0.891 -0.000 0.000 0.000 3/20250 810.0 0.880 0.880 0.880 -0.000 0.000 0.000 3/20250 820.0 0.869 0.869 0.869 -0.000 0.000 0.000 3/20250 830.0 0.858 0.858 0.858 -0.000 0.000 0.000 3/20250 840.0 0.848 0.848 0.848 -0.000 0.000 0.000 3/20250 850.0 0.838 0.838 0.838 -0.000 0.000 0.000 3/20250 860.0 0.828 0.828 0.828 -0.000 0.000 0.000 3/20250 870.0 0.819 0.819 0.819 -0.000 0.000 0.000 3/20250 880.0 0.809 0.809 0.809 -0.000 0.000 0.000 3/20250 890.0 0.800 0.800 0.800 -0.000 0.000 0.000 3/20250 900.0 0.791 0.791 0.791 -0.000 0.000 0.000 3/20250 910.0 0.782 0.782 0.782 -0.000 0.000 0.000 3/20250 920.0 0.774 0.774 0.774 -0.000 0.000 0.000 3/20250 930.0 0.765 0.765 0.765 -0.000 0.000 0.000 3/20250 940.0 0.757 0.757 0.757 -0.000 0.000 0.000 3/20250 950.0 0.749 0.749 0.749 -0.000 0.000 0.000 3/20250 960.0 0.741 0.741 0.741 -0.000 0.000 0.000 3/20250 970.0 0.734 0.734 0.734 -0.000 0.000 0.000 3/20250 980.0 0.726 0.726 0.726 -0.000 0.000 0.000 3/20250 990.0 0.719 0.719 0.719 -0.000 0.000 0.000 3/20250 1000.0 0.712 0.712 0.712 -0.000 0.000 0.000 3/20250Thermal conductivity related properties were written into "kappa-m151515.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:13:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|