# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/a21c9d51-9374-4e4c-89d3-41d385cf8918/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 CaO / Fm-3m (225) / materials id 2605](https://mdr.nims.go.jp/datasets/47659b52-fd21-4760-939e-e90d8b16fda0) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 19:12:03]-------------------------Compiled with OpenMP support (max 48 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 2.383141660000000 2.383141660000000 b 2.383141660000000 0.000000000000000 2.383141660000000 c 2.383141660000000 2.383141660000000 0.000000000000000Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *2 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078-------------------------------- unit cell ---------------------------------Lattice vectors: a 4.766283320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.766283320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.766283320000000Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 3 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 *5 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 2 6 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 2 7 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 2 8 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 2-------------------------------- super cell --------------------------------Lattice vectors: a 9.532566640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.532566640000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.532566640000001Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 6 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 7 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 8 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 9 O 0.00000000000000 0.25000000000000 0.25000000000000 15.999 > 1 10 O 0.50000000000000 0.25000000000000 0.25000000000000 15.999 > 1 11 O 0.00000000000000 0.75000000000000 0.25000000000000 15.999 > 1 12 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 > 1 13 O 0.00000000000000 0.25000000000000 0.75000000000000 15.999 > 1 14 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 > 1 15 O 0.00000000000000 0.75000000000000 0.75000000000000 15.999 > 1 16 O 0.50000000000000 0.75000000000000 0.75000000000000 15.999 > 1 17 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 1 18 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 1 19 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 1 20 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 1 21 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 1 23 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 1 24 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 1 25 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 1 26 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 1 27 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 1 28 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 1 29 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 1 30 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 1 31 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 1 32 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 1 *33 Ca 0.25000000000000 0.00000000000000 0.00000000000000 40.078 > 2 34 Ca 0.75000000000000 0.00000000000000 0.00000000000000 40.078 > 2 35 Ca 0.25000000000000 0.50000000000000 0.00000000000000 40.078 > 2 36 Ca 0.75000000000000 0.50000000000000 0.00000000000000 40.078 > 2 37 Ca 0.25000000000000 0.00000000000000 0.50000000000000 40.078 > 2 38 Ca 0.75000000000000 0.00000000000000 0.50000000000000 40.078 > 2 39 Ca 0.25000000000000 0.50000000000000 0.50000000000000 40.078 > 2 40 Ca 0.75000000000000 0.50000000000000 0.50000000000000 40.078 > 2 41 Ca 0.25000000000000 0.25000000000000 0.25000000000000 40.078 > 2 42 Ca 0.75000000000000 0.25000000000000 0.25000000000000 40.078 > 2 43 Ca 0.25000000000000 0.75000000000000 0.25000000000000 40.078 > 2 44 Ca 0.75000000000000 0.75000000000000 0.25000000000000 40.078 > 2 45 Ca 0.25000000000000 0.25000000000000 0.75000000000000 40.078 > 2 46 Ca 0.75000000000000 0.25000000000000 0.75000000000000 40.078 > 2 47 Ca 0.25000000000000 0.75000000000000 0.75000000000000 40.078 > 2 48 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 > 2 49 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 2 50 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 2 51 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 2 52 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 2 53 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 2 54 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 2 55 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 2 56 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 2 57 Ca 0.00000000000000 0.25000000000000 0.00000000000000 40.078 > 2 58 Ca 0.50000000000000 0.25000000000000 0.00000000000000 40.078 > 2 59 Ca 0.00000000000000 0.75000000000000 0.00000000000000 40.078 > 2 60 Ca 0.50000000000000 0.75000000000000 0.00000000000000 40.078 > 2 61 Ca 0.00000000000000 0.25000000000000 0.50000000000000 40.078 > 2 62 Ca 0.50000000000000 0.25000000000000 0.50000000000000 40.078 > 2 63 Ca 0.00000000000000 0.75000000000000 0.50000000000000 40.078 > 2 64 Ca 0.50000000000000 0.75000000000000 0.50000000000000 40.078 > 2----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.8664954 0.0000000 0.0000000 0.0000000 3.8664954 0.0000000 0.0000000 0.0000000 3.8664954-------------------------- Born effective charges -------------------------- 1 O -2.3648640 0.0000000 0.0000000 0.0000000 -2.3648640 0.0000000 0.0000000 0.0000000 -2.3648640 2 Ca 2.3648640 0.0000000 0.0000000 0.0000000 2.3648640 0.0000000 0.0000000 0.0000000 2.3648640----------------------------------------------------------------------------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): 0.002Solver_block: 80 / 80 - Time: 0.006Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.008--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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 2026-01-07 19:12:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 19:12:07]-------------------------Compiled with OpenMP support (max 48 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 2.383141660000000 2.383141660000000 b 2.383141660000000 0.000000000000000 2.383141660000000 c 2.383141660000000 2.383141660000000 0.000000000000000Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078-------------------------------- supercell ---------------------------------Lattice vectors: a 9.532566640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.532566640000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.532566640000001Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 6 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 7 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 8 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 9 O 0.00000000000000 0.25000000000000 0.25000000000000 15.999 > 1 10 O 0.50000000000000 0.25000000000000 0.25000000000000 15.999 > 1 11 O 0.00000000000000 0.75000000000000 0.25000000000000 15.999 > 1 12 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 > 1 13 O 0.00000000000000 0.25000000000000 0.75000000000000 15.999 > 1 14 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 > 1 15 O 0.00000000000000 0.75000000000000 0.75000000000000 15.999 > 1 16 O 0.50000000000000 0.75000000000000 0.75000000000000 15.999 > 1 17 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 1 18 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 1 19 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 1 20 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 1 21 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 1 23 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 1 24 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 1 25 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 1 26 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 1 27 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 1 28 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 1 29 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 1 30 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 1 31 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 1 32 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 1 33 Ca 0.25000000000000 0.00000000000000 0.00000000000000 40.078 > 33 34 Ca 0.75000000000000 0.00000000000000 0.00000000000000 40.078 > 33 35 Ca 0.25000000000000 0.50000000000000 0.00000000000000 40.078 > 33 36 Ca 0.75000000000000 0.50000000000000 0.00000000000000 40.078 > 33 37 Ca 0.25000000000000 0.00000000000000 0.50000000000000 40.078 > 33 38 Ca 0.75000000000000 0.00000000000000 0.50000000000000 40.078 > 33 39 Ca 0.25000000000000 0.50000000000000 0.50000000000000 40.078 > 33 40 Ca 0.75000000000000 0.50000000000000 0.50000000000000 40.078 > 33 41 Ca 0.25000000000000 0.25000000000000 0.25000000000000 40.078 > 33 42 Ca 0.75000000000000 0.25000000000000 0.25000000000000 40.078 > 33 43 Ca 0.25000000000000 0.75000000000000 0.25000000000000 40.078 > 33 44 Ca 0.75000000000000 0.75000000000000 0.25000000000000 40.078 > 33 45 Ca 0.25000000000000 0.25000000000000 0.75000000000000 40.078 > 33 46 Ca 0.75000000000000 0.25000000000000 0.75000000000000 40.078 > 33 47 Ca 0.25000000000000 0.75000000000000 0.75000000000000 40.078 > 33 48 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 > 33 49 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 33 50 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 33 51 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 33 52 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 33 53 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 33 54 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 33 55 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 33 56 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 33 57 Ca 0.00000000000000 0.25000000000000 0.00000000000000 40.078 > 33 58 Ca 0.50000000000000 0.25000000000000 0.00000000000000 40.078 > 33 59 Ca 0.00000000000000 0.75000000000000 0.00000000000000 40.078 > 33 60 Ca 0.50000000000000 0.75000000000000 0.00000000000000 40.078 > 33 61 Ca 0.00000000000000 0.25000000000000 0.50000000000000 40.078 > 33 62 Ca 0.50000000000000 0.25000000000000 0.50000000000000 40.078 > 33 63 Ca 0.00000000000000 0.75000000000000 0.50000000000000 40.078 > 33 64 Ca 0.50000000000000 0.75000000000000 0.50000000000000 40.078 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.8664954 0.0000000 0.0000000 0.0000000 3.8664954 0.0000000 0.0000000 0.0000000 3.8664954-------------------------- Born effective charges -------------------------- 1 O -2.3648640 0.0000000 0.0000000 0.0000000 -2.3648640 0.0000000 0.0000000 0.0000000 -2.3648640 2 Ca 2.3648640 0.0000000 0.0000000 0.0000000 2.3648640 0.0000000 0.0000000 0.0000000 2.3648640----------------------------------------------------------------------------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: 0.00000004 (yyx) 0.00000004 (yyx) 0.00000004 (yxy)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 19:12:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 19:12:08]-------------------------Compiled with OpenMP support (max 48 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 2.383141660000000 2.383141660000000 b 2.383141660000000 0.000000000000000 2.383141660000000 c 2.383141660000000 2.383141660000000 0.000000000000000Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078-------------------------------- supercell ---------------------------------Lattice vectors: a 9.532566640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.532566640000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.532566640000001Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 6 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 7 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 8 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 9 O 0.00000000000000 0.25000000000000 0.25000000000000 15.999 > 1 10 O 0.50000000000000 0.25000000000000 0.25000000000000 15.999 > 1 11 O 0.00000000000000 0.75000000000000 0.25000000000000 15.999 > 1 12 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 > 1 13 O 0.00000000000000 0.25000000000000 0.75000000000000 15.999 > 1 14 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 > 1 15 O 0.00000000000000 0.75000000000000 0.75000000000000 15.999 > 1 16 O 0.50000000000000 0.75000000000000 0.75000000000000 15.999 > 1 17 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 1 18 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 1 19 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 1 20 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 1 21 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 1 23 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 1 24 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 1 25 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 1 26 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 1 27 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 1 28 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 1 29 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 1 30 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 1 31 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 1 32 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 1 33 Ca 0.25000000000000 0.00000000000000 0.00000000000000 40.078 > 33 34 Ca 0.75000000000000 0.00000000000000 0.00000000000000 40.078 > 33 35 Ca 0.25000000000000 0.50000000000000 0.00000000000000 40.078 > 33 36 Ca 0.75000000000000 0.50000000000000 0.00000000000000 40.078 > 33 37 Ca 0.25000000000000 0.00000000000000 0.50000000000000 40.078 > 33 38 Ca 0.75000000000000 0.00000000000000 0.50000000000000 40.078 > 33 39 Ca 0.25000000000000 0.50000000000000 0.50000000000000 40.078 > 33 40 Ca 0.75000000000000 0.50000000000000 0.50000000000000 40.078 > 33 41 Ca 0.25000000000000 0.25000000000000 0.25000000000000 40.078 > 33 42 Ca 0.75000000000000 0.25000000000000 0.25000000000000 40.078 > 33 43 Ca 0.25000000000000 0.75000000000000 0.25000000000000 40.078 > 33 44 Ca 0.75000000000000 0.75000000000000 0.25000000000000 40.078 > 33 45 Ca 0.25000000000000 0.25000000000000 0.75000000000000 40.078 > 33 46 Ca 0.75000000000000 0.25000000000000 0.75000000000000 40.078 > 33 47 Ca 0.25000000000000 0.75000000000000 0.75000000000000 40.078 > 33 48 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 > 33 49 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 33 50 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 33 51 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 33 52 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 33 53 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 33 54 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 33 55 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 33 56 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 33 57 Ca 0.00000000000000 0.25000000000000 0.00000000000000 40.078 > 33 58 Ca 0.50000000000000 0.25000000000000 0.00000000000000 40.078 > 33 59 Ca 0.00000000000000 0.75000000000000 0.00000000000000 40.078 > 33 60 Ca 0.50000000000000 0.75000000000000 0.00000000000000 40.078 > 33 61 Ca 0.00000000000000 0.25000000000000 0.50000000000000 40.078 > 33 62 Ca 0.50000000000000 0.25000000000000 0.50000000000000 40.078 > 33 63 Ca 0.00000000000000 0.75000000000000 0.50000000000000 40.078 > 33 64 Ca 0.50000000000000 0.75000000000000 0.50000000000000 40.078 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 3.8664954 0.0000000 0.0000000 0.0000000 3.8664954 0.0000000 0.0000000 0.0000000 3.8664954-------------------------- Born effective charges -------------------------- 1 O -2.3648640 0.0000000 0.0000000 0.0000000 -2.3648640 0.0000000 0.0000000 0.0000000 -2.3648640 2 Ca 2.3648640 0.0000000 0.0000000 0.0000000 2.3648640 0.0000000 0.0000000 0.0000000 2.3648640----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000004 (yyx) 0.00000004 (yyx) 0.00000004 (yxy)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 ... [ 18 18 18 ]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: 1.38, Number of G-points: 307, Lambda: 0.28Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/195) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 195Calculating 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 8.143 ( 0.000 0.000 0.000) 0.000 8.143 ( 0.000 0.000 0.000) 0.000 8.143 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/195) =======================q-point: ( 0.06 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 570Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.936 ( -26.501 26.501 26.501) 45.901 0.936 ( -26.501 26.501 26.501) 45.901 1.666 ( -47.372 47.372 47.372) 82.050 8.150 ( -0.483 0.483 0.483) 0.836 8.150 ( -0.483 0.483 0.483) 0.836 16.467 ( 3.076 -3.076 -3.076) 5.328======================= Grid point 2 (3/195) =======================q-point: ( 0.11 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 580Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.843 ( -25.225 25.225 25.225) 43.690 1.843 ( -25.225 25.225 25.225) 43.690 3.304 ( -46.196 46.196 46.196) 80.014 8.184 ( -1.586 1.586 1.586) 2.747 8.184 ( -1.586 1.586 1.586) 2.747 16.312 ( 5.703 -5.703 -5.703) 9.877======================= Grid point 3 (4/195) =======================q-point: ( 0.17 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 570Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.691 ( -23.096 23.096 23.096) 40.003 2.691 ( -23.096 23.096 23.096) 40.003 4.887 ( -44.244 44.244 44.244) 76.633 8.270 ( -3.433 3.433 3.433) 5.945 8.270 ( -3.433 3.433 3.433) 5.945 16.076 ( 7.671 -7.671 -7.671) 13.287======================= Grid point 4 (5/195) =======================q-point: ( 0.22 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 580Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.450 ( -20.246 20.246 20.246) 35.068 3.450 ( -20.246 20.246 20.246) 35.068 6.389 ( -41.514 41.514 41.514) 71.905 8.426 ( -5.459 5.459 5.459) 9.455 8.426 ( -5.459 5.459 5.459) 9.455 15.782 ( 9.098 -9.098 -9.098) 15.759======================= Grid point 5 (6/195) =======================q-point: ( 0.28 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 570Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.101 ( -16.926 16.926 16.926) 29.317 4.101 ( -16.926 16.926 16.926) 29.317 7.781 ( -37.958 37.958 37.958) 65.744 8.643 ( -6.738 6.738 6.738) 11.671 8.643 ( -6.738 6.738 6.738) 11.671 15.443 ( 10.270 -10.270 -10.270) 17.788======================= Grid point 6 (7/195) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 580Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.630 ( -13.297 13.297 13.297) 23.032 4.630 ( -13.297 13.297 13.297) 23.032 8.881 ( -6.627 6.627 6.627) 11.478 8.881 ( -6.627 6.627 6.627) 11.478 9.032 ( -33.354 33.354 33.354) 57.770 15.065 ( 11.290 -11.290 -11.290) 19.555======================= Grid point 7 (8/195) =======================q-point: ( 0.39 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 570Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.027 ( -9.302 9.302 9.302) 16.111 5.027 ( -9.302 9.302 9.302) 16.111 9.090 ( -5.140 5.140 5.140) 8.903 9.090 ( -5.140 5.140 5.140) 8.903 10.093 ( -26.962 26.962 26.962) 46.699 14.662 ( 11.530 -11.530 -11.530) 19.970======================= Grid point 8 (9/195) =======================q-point: ( 0.44 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 580Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.275 ( -4.832 4.832 4.832) 8.369 5.275 ( -4.832 4.832 4.832) 8.369 9.230 ( -2.758 2.758 2.758) 4.777 9.230 ( -2.758 2.758 2.758) 4.777 10.873 ( -16.679 16.679 16.679) 28.890 14.293 ( 8.726 -8.726 -8.726) 15.113======================= Grid point 9 (10/195) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 290Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.360 ( -0.000 0.000 0.000) 0.000 5.360 ( -0.000 0.000 0.000) 0.000 9.279 ( -0.000 0.000 0.000) 0.000 9.279 ( -0.000 0.000 0.000) 0.000 11.181 ( -0.000 0.000 0.000) 0.000 14.125 ( -0.000 0.000 0.000) 0.000======================= Grid point 20 (11/195) =======================q-point: ( 0.06 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 475Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.096 ( -0.000 0.000 46.380) 46.380 1.096 ( -0.000 0.000 46.380) 46.380 1.890 ( -0.000 0.000 79.389) 79.389 8.180 ( -0.000 0.000 3.118) 3.118 8.180 ( -0.000 0.000 3.118) 3.118 16.419 ( 0.000 -0.000 -8.829) 8.829======================= Grid point 21 (12/195) =======================q-point: ( 0.11 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.789 ( -12.935 12.935 40.687) 44.610 1.790 ( -12.765 12.765 41.486) 45.243 3.112 ( -25.545 25.545 68.010) 77.010 8.198 ( 1.359 -1.359 4.387) 4.789 8.226 ( -0.172 0.172 4.635) 4.642 16.281 ( 1.176 -1.176 -12.708) 12.816======================= Grid point 22 (13/195) =======================q-point: ( 0.17 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.577 ( -16.231 16.231 34.566) 41.493 2.585 ( -15.565 15.565 36.542) 42.660 4.545 ( -33.990 33.990 56.450) 74.143 8.245 ( -0.729 0.729 5.438) 5.535 8.304 ( -1.184 1.184 6.369) 6.585 16.068 ( 3.031 -3.031 -15.250) 15.841======================= Grid point 23 (14/195) =======================q-point: ( 0.22 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.329 ( -16.009 16.009 29.382) 37.093 3.343 ( -14.699 14.699 32.389) 38.487 5.980 ( -36.865 36.865 47.271) 70.375 8.367 ( -3.587 3.587 7.060) 8.694 8.435 ( -2.901 2.901 7.987) 8.979 15.791 ( 4.544 -4.544 -16.972) 18.148======================= Grid point 24 (15/195) =======================q-point: ( 0.28 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.997 ( -14.088 14.088 24.593) 31.650 4.014 ( -12.340 12.340 28.410) 33.342 7.349 ( -36.977 36.977 39.356) 65.449 8.571 ( -5.678 5.678 8.731) 11.862 8.622 ( -4.560 4.560 8.876) 10.972 15.464 ( 5.735 -5.735 -18.343) 20.056======================= Grid point 25 (16/195) =======================q-point: ( 0.33 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.553 ( -11.267 11.267 19.895) 25.489 4.576 ( -9.318 9.318 24.467) 27.790 8.608 ( -35.068 35.068 31.948) 58.993 8.819 ( -6.071 6.071 9.508) 12.811 8.842 ( -5.279 5.279 8.586) 11.378 15.097 ( 6.765 -6.765 -19.603) 21.813======================= Grid point 26 (17/195) =======================q-point: ( 0.39 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.981 ( -7.879 7.879 15.039) 18.717 5.015 ( -5.806 5.806 20.497) 22.081 9.053 ( -4.634 4.634 7.156) 9.703 9.056 ( -4.699 4.699 8.888) 11.098 9.712 ( -30.986 30.986 24.236) 50.076 14.697 ( 7.330 -7.330 -20.389) 22.872======================= Grid point 27 (18/195) =======================q-point: ( 0.44 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.265 ( -3.973 3.973 9.842) 11.333 5.319 ( -1.675 1.675 16.417) 16.587 9.213 ( -2.789 2.789 4.996) 6.365 9.231 ( -2.168 2.168 7.053) 7.691 10.583 ( -23.377 23.377 14.441) 36.076 14.303 ( 5.864 -5.864 -18.982) 20.714======================= Grid point 28 (19/195) =======================q-point: ( 0.50 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.391 ( 0.376 -0.376 4.380) 4.412 5.471 ( 3.105 -3.105 12.286) 13.048 9.292 ( -0.195 0.195 2.505) 2.520 9.315 ( 0.774 -0.774 4.459) 4.592 11.067 ( -9.364 9.364 -0.581) 13.255 14.045 ( -0.872 0.872 -11.951) 12.015======================= Grid point 29 (20/195) =======================q-point: (-0.44 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.349 ( 4.893 -4.893 -0.938) 6.983 5.458 ( 8.279 -8.279 8.349) 14.380 9.277 ( 2.701 -2.701 -0.128) 3.821 9.299 ( 3.612 -3.612 1.624) 5.360 10.962 ( 8.354 -8.354 -18.163) 21.667 14.107 ( -10.648 10.648 -1.535) 15.136======================= Grid point 30 (21/195) =======================q-point: (-0.39 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.145 ( 9.234 -9.234 -5.599) 14.208 5.281 ( 13.419 -13.419 4.820) 19.580 9.165 ( 5.432 -5.432 -2.751) 8.160 9.189 ( 6.041 -6.041 -0.873) 8.588 10.326 ( 20.880 -20.880 -29.178) 41.512 14.437 ( -15.064 15.064 3.606) 21.606======================= Grid point 31 (22/195) =======================q-point: (-0.33 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.794 ( 13.254 -13.254 -9.279) 20.915 4.949 ( 18.200 -18.200 1.671) 25.793 8.967 ( 7.380 -7.380 -4.979) 11.564 9.006 ( 7.761 -7.761 -2.363) 11.227 9.367 ( 28.900 -28.900 -34.212) 53.300 14.845 ( -15.236 15.236 4.505) 22.013======================= Grid point 32 (23/195) =======================q-point: (-0.28 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.316 ( 17.091 -17.091 -11.895) 26.938 4.476 ( 22.515 -22.515 -1.293) 31.867 8.207 ( 35.096 -35.096 -35.891) 61.251 8.720 ( 7.886 -7.886 -6.201) 12.761 8.787 ( 8.446 -8.446 -2.232) 12.152 15.238 ( -14.106 14.106 4.058) 20.358======================= Grid point 33 (24/195) =======================q-point: (-0.22 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.724 ( 20.948 -20.948 -13.362) 32.498 3.874 ( 26.341 -26.341 -4.035) 37.469 6.909 ( 40.639 -40.639 -34.831) 67.203 8.474 ( 6.684 -6.684 -5.964) 11.176 8.576 ( 7.935 -7.935 -0.706) 11.244 15.594 ( -12.752 12.752 3.310) 18.335======================= Grid point 34 (25/195) =======================q-point: (-0.17 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.034 ( 24.825 -24.825 -13.205) 37.509 3.161 ( 29.588 -29.588 -5.954) 42.265 5.514 ( 45.953 -45.953 -30.596) 71.829 8.284 ( 4.295 -4.295 -4.380) 7.488 8.409 ( 6.547 -6.547 1.219) 9.339 15.908 ( -11.244 11.244 2.395) 16.080======================= Grid point 35 (26/195) =======================q-point: (-0.11 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.272 ( 28.493 -28.493 -10.061) 41.533 2.370 ( 32.105 -32.105 -5.738) 45.764 4.073 ( 51.250 -51.250 -21.140) 75.499 8.175 ( 1.845 -1.845 -2.137) 3.373 8.297 ( 4.829 -4.829 1.936) 7.099 16.170 ( -9.278 9.278 1.241) 13.179======================= Grid point 36 (27/195) =======================q-point: (-0.06 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.503 ( 31.270 -31.270 -0.000) 44.222 1.560 ( 33.428 -33.428 -0.000) 47.274 2.680 ( 55.766 -55.766 -0.000) 78.865 8.140 ( 0.306 -0.306 -0.000) 0.432 8.218 ( 3.189 -3.189 -0.000) 4.510 16.364 ( -6.613 6.613 0.000) 9.352======================= Grid point 39 (28/195) =======================q-point: ( 0.11 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.149 ( -0.000 0.000 43.655) 43.655 2.149 ( -0.000 0.000 43.655) 43.655 3.665 ( -0.000 0.000 72.150) 72.150 8.282 ( -0.000 0.000 5.437) 5.437 8.282 ( -0.000 0.000 5.437) 5.437 16.110 ( 0.000 -0.000 -17.617) 17.617======================= Grid point 40 (29/195) =======================q-point: ( 0.17 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.738 ( -7.608 7.608 39.841) 41.269 2.759 ( -8.905 8.905 40.732) 42.634 4.664 ( -15.905 15.905 63.502) 67.368 8.332 ( 1.127 -1.127 6.744) 6.929 8.357 ( -0.670 0.670 6.409) 6.479 15.881 ( 0.071 -0.071 -21.520) 21.520======================= Grid point 41 (30/195) =======================q-point: ( 0.22 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.392 ( -10.690 10.690 34.541) 37.704 3.462 ( -11.391 11.391 37.693) 40.991 5.825 ( -25.141 25.141 51.937) 62.942 8.413 ( -0.829 0.829 8.535) 8.615 8.469 ( -2.036 2.036 7.504) 8.037 15.605 ( 0.667 -0.667 -24.323) 24.342======================= Grid point 42 (31/195) =======================q-point: ( 0.28 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.019 ( -10.920 10.920 29.186) 33.020 4.139 ( -9.959 9.959 34.974) 37.703 7.018 ( -30.419 30.419 40.710) 59.227 8.577 ( -3.650 3.650 10.377) 11.590 8.628 ( -3.661 3.661 8.303) 9.785 15.285 ( 1.475 -1.475 -26.320) 26.402======================= Grid point 43 (32/195) =======================q-point: ( 0.33 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.568 ( -9.400 9.400 23.974) 27.413 4.729 ( -6.937 6.937 32.110) 33.575 8.174 ( -32.659 32.659 30.624) 55.416 8.813 ( -5.227 5.227 11.638) 13.787 8.826 ( -4.757 4.757 8.351) 10.724 14.924 ( 2.340 -2.340 -27.940) 28.135======================= Grid point 44 (33/195) =======================q-point: ( 0.39 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.008 ( -6.790 6.790 18.795) 21.106 5.206 ( -3.390 3.390 28.953) 29.348 9.032 ( -4.704 4.704 7.507) 10.031 9.067 ( -5.131 5.131 11.398) 13.512 9.239 ( -31.537 31.537 21.760) 49.625 14.527 ( 3.002 -3.002 -29.095) 29.403======================= Grid point 45 (34/195) =======================q-point: ( 0.44 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.316 ( -3.403 3.403 13.492) 14.324 5.558 ( 0.542 -0.542 25.557) 25.569 9.207 ( -3.373 3.373 5.996) 7.662 9.282 ( -2.455 2.455 10.146) 10.724 10.139 ( -27.529 27.529 12.174) 40.791 14.122 ( 2.363 -2.363 -28.521) 28.716======================= Grid point 46 (35/195) =======================q-point: ( 0.50 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.476 ( 0.582 -0.582 8.090) 8.131 5.772 ( 5.011 -5.011 22.094) 23.202 9.319 ( -1.024 1.024 4.121) 4.368 9.408 ( 0.719 -0.719 7.813) 7.879 10.745 ( -17.065 17.065 -0.918) 24.151 13.804 ( -2.411 2.411 -22.934) 23.186======================= Grid point 47 (36/195) =======================q-point: (-0.44 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.476 ( 4.888 -4.888 2.935) 7.510 5.836 ( 10.011 -10.011 18.798) 23.533 9.345 ( 1.960 -1.960 2.030) 3.436 9.428 ( 3.907 -3.907 4.938) 7.410 10.841 ( -0.334 0.334 -18.267) 18.273 13.767 ( -12.015 12.015 -11.338) 20.427======================= Grid point 48 (37/195) =======================q-point: (-0.39 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.320 ( 9.146 -9.146 -1.452) 13.016 5.743 ( 15.284 -15.284 15.770) 26.757 9.273 ( 5.136 -5.136 -0.191) 7.265 9.346 ( 6.549 -6.549 2.092) 9.495 10.382 ( 13.663 -13.663 -30.156) 35.815 14.053 ( -18.002 18.002 -3.011) 25.636======================= Grid point 49 (38/195) =======================q-point: (-0.33 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.023 ( 13.112 -13.112 -4.659) 19.120 5.492 ( 20.458 -20.458 12.769) 31.625 9.105 ( 7.880 -7.880 -2.245) 11.368 9.181 ( 8.309 -8.309 -0.281) 11.754 9.573 ( 22.698 -22.698 -33.565) 46.443 14.472 ( -18.656 18.656 -0.214) 26.384======================= Grid point 50 (39/195) =======================q-point: (-0.28 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.608 ( 16.812 -16.812 -6.483) 24.644 5.088 ( 25.173 -25.173 9.339) 36.805 8.565 ( 29.480 -29.480 -32.419) 52.813 8.866 ( 9.408 -9.408 -3.556) 13.772 8.978 ( 9.221 -9.221 -0.468) 13.048 14.895 ( -17.297 17.297 0.388) 24.465======================= Grid point 51 (40/195) =======================q-point: (-0.22 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.095 ( 20.440 -20.440 -6.750) 29.684 4.540 ( 29.076 -29.076 5.334) 41.464 7.451 ( 36.194 -36.194 -26.385) 57.586 8.603 ( 9.115 -9.115 -3.566) 13.375 8.766 ( 8.588 -8.588 0.049) 12.146 15.283 ( -15.545 15.545 0.423) 21.988======================= Grid point 52 (41/195) =======================q-point: (-0.17 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.505 ( 24.035 -24.035 -4.969) 34.353 3.867 ( 31.808 -31.808 1.490) 45.007 6.282 ( 42.575 -42.575 -15.765) 62.240 8.377 ( 7.086 -7.086 -2.189) 10.257 8.584 ( 7.375 -7.375 0.679) 10.452 15.629 ( -13.755 13.755 0.321) 19.455======================= Grid point 53 (42/195) =======================q-point: (-0.11 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 865Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.874 ( 27.159 -27.159 -0.000) 38.409 3.112 ( 33.056 -33.056 -0.000) 46.748 5.124 ( 48.267 -48.267 -0.000) 68.260 8.231 ( 4.254 -4.254 -0.000) 6.016 8.434 ( 6.003 -6.003 -0.000) 8.490 15.929 ( -11.757 11.757 0.000) 16.627======================= Grid point 58 (43/195) =======================q-point: ( 0.17 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 475Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.120 ( -0.000 0.000 39.466) 39.466 3.120 ( -0.000 0.000 39.466) 39.466 5.226 ( -0.000 0.000 61.293) 61.293 8.423 ( -0.000 0.000 6.452) 6.452 8.423 ( -0.000 0.000 6.452) 6.452 15.600 ( 0.000 -0.000 -26.044) 26.044======================= Grid point 59 (44/195) =======================q-point: ( 0.22 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.624 ( -4.939 4.939 35.921) 36.594 3.666 ( -8.015 8.015 36.838) 38.542 6.027 ( -10.648 10.648 52.818) 54.922 8.499 ( -0.176 0.176 7.308) 7.312 8.513 ( -1.233 1.233 6.724) 6.946 15.283 ( -0.696 0.696 -29.614) 29.631======================= Grid point 60 (45/195) =======================q-point: ( 0.28 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.162 ( -7.182 7.182 31.191) 32.803 4.312 ( -10.697 10.697 34.817) 37.962 6.922 ( -18.534 18.534 41.597) 49.166 8.623 ( -2.520 2.520 9.163) 9.832 8.641 ( -2.889 2.889 7.058) 8.155 14.942 ( -0.962 0.962 -32.346) 32.375======================= Grid point 61 (46/195) =======================q-point: ( 0.33 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.668 ( -7.239 7.239 26.142) 28.075 4.943 ( -8.721 8.721 33.514) 35.711 7.846 ( -24.703 24.703 29.894) 45.979 8.810 ( -4.374 4.374 7.096) 9.414 8.831 ( -4.954 4.954 11.147) 13.166 14.572 ( -0.737 0.737 -34.477) 34.493======================= Grid point 62 (47/195) =======================q-point: ( 0.39 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.096 ( -5.694 5.694 21.020) 22.510 5.483 ( -4.601 4.601 32.153) 32.805 8.753 ( -28.050 28.050 18.596) 43.811 9.002 ( -5.013 5.013 6.617) 9.697 9.100 ( -5.947 5.947 12.935) 15.429 14.173 ( -0.346 0.346 -36.055) 36.058======================= Grid point 63 (48/195) =======================q-point: ( 0.44 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.414 ( -3.014 3.014 15.826) 16.390 5.902 ( 0.005 -0.005 30.341) 30.341 9.186 ( -4.420 4.420 5.680) 8.447 9.320 ( -5.950 5.950 9.297) 12.539 9.628 ( -26.240 26.240 12.312) 39.099 13.759 ( -0.720 0.720 -36.206) 36.220======================= Grid point 64 (49/195) =======================q-point: ( 0.50 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.599 ( 0.470 -0.470 10.616) 10.636 6.188 ( 4.745 -4.745 28.184) 28.972 9.330 ( -2.604 2.604 4.466) 5.788 9.504 ( -1.426 1.426 8.056) 8.304 10.282 ( -21.285 21.285 0.651) 30.108 13.403 ( -4.247 4.247 -32.049) 32.607======================= Grid point 65 (50/195) =======================q-point: (-0.44 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.637 ( 4.427 -4.427 5.700) 8.466 6.335 ( 9.768 -9.768 25.877) 29.334 9.403 ( 0.195 -0.195 3.050) 3.063 9.572 ( 2.353 -2.353 5.434) 6.372 10.545 ( -7.253 7.253 -15.359) 18.469 13.287 ( -13.230 13.230 -20.236) 27.560======================= Grid point 67 (51/195) =======================q-point: (-0.39 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.528 ( 8.462 -8.462 1.580) 12.071 6.332 ( 15.120 -15.120 23.288) 31.615 9.386 ( 3.596 -3.596 1.443) 5.286 9.523 ( 5.637 -5.637 2.302) 8.297 10.275 ( 7.029 -7.029 -27.941) 29.657 13.534 ( -20.679 20.679 -8.421) 30.433======================= Grid point 68 (52/195) =======================q-point: (-0.33 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.287 ( 12.248 -12.248 -1.293) 17.370 6.168 ( 20.580 -20.580 19.704) 35.147 9.269 ( 7.010 -7.010 -0.164) 9.915 9.364 ( 8.071 -8.071 -3.439) 11.921 9.659 ( 16.050 -16.050 -27.076) 35.332 13.978 ( -21.931 21.931 -3.113) 31.171======================= Grid point 69 (53/195) =======================q-point: (-0.28 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.936 ( 15.670 -15.670 -2.658) 22.320 5.827 ( 25.618 -25.618 14.140) 38.891 8.818 ( 21.557 -21.557 -26.215) 40.207 9.064 ( 9.614 -9.614 -1.271) 13.656 9.206 ( 10.574 -10.574 -0.020) 14.954 14.450 ( -20.330 20.330 -1.190) 28.776======================= Grid point 70 (54/195) =======================q-point: (-0.22 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.503 ( 18.807 -18.807 -2.336) 26.700 5.305 ( 29.474 -29.474 6.689) 42.216 7.974 ( 29.380 -29.380 -15.085) 44.204 8.808 ( 10.586 -10.586 -1.294) 15.026 8.976 ( 9.411 -9.411 0.100) 13.309 14.889 ( -18.088 18.088 -0.373) 25.584======================= Grid point 71 (55/195) =======================q-point: (-0.17 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.014 ( 21.707 -21.707 -0.000) 30.698 4.625 ( 31.590 -31.590 -0.000) 44.676 7.115 ( 36.515 -36.515 -0.000) 51.640 8.561 ( 9.573 -9.573 -0.000) 13.538 8.770 ( 8.342 -8.342 -0.000) 11.797 15.284 ( -15.905 15.905 0.000) 22.493======================= Grid point 78 (56/195) =======================q-point: ( 0.22 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.980 ( -0.000 0.000 34.187) 34.187 3.980 ( -0.000 0.000 34.187) 34.187 6.506 ( -0.000 0.000 48.377) 48.377 8.572 ( -0.000 0.000 6.120) 6.120 8.572 ( -0.000 0.000 6.120) 6.120 14.905 ( 0.000 -0.000 -33.286) 33.286======================= Grid point 79 (57/195) =======================q-point: ( 0.28 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.402 ( -3.372 3.372 30.622) 30.992 4.466 ( -8.347 8.347 31.596) 33.729 7.111 ( -7.007 7.007 40.043) 41.251 8.661 ( -1.735 1.735 5.786) 6.285 8.663 ( -1.920 1.920 6.569) 7.109 14.514 ( -1.086 1.086 -35.987) 36.020======================= Grid point 80 (58/195) =======================q-point: ( 0.33 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.834 ( -4.884 4.884 26.218) 27.112 5.072 ( -11.924 11.924 30.213) 34.600 7.751 ( -13.052 13.052 29.410) 34.722 8.789 ( -3.594 3.594 5.520) 7.504 8.830 ( -5.030 5.030 8.441) 11.039 14.115 ( -1.637 1.637 -38.095) 38.165======================= Grid point 81 (59/195) =======================q-point: ( 0.39 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.226 ( -4.607 4.607 21.479) 22.445 5.687 ( -9.949 9.949 30.119) 33.243 8.403 ( -19.142 19.142 17.898) 32.453 8.953 ( -4.973 4.973 5.105) 8.690 9.088 ( -7.218 7.218 10.865) 14.908 13.700 ( -1.676 1.676 -39.765) 39.836======================= Grid point 82 (60/195) =======================q-point: ( 0.44 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.537 ( -2.852 2.852 16.594) 17.077 6.215 ( -4.739 4.739 30.431) 31.160 9.026 ( -21.062 21.062 5.064) 30.214 9.131 ( -5.340 5.340 4.499) 8.791 9.422 ( -9.464 9.464 14.639) 19.836 13.271 ( -2.023 2.023 -40.526) 40.626======================= Grid point 83 (61/195) =======================q-point: ( 0.50 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.737 ( -0.017 0.017 11.698) 11.698 6.611 ( 1.238 -1.238 30.380) 30.430 9.296 ( -4.433 4.433 3.771) 7.316 9.419 ( -11.838 11.838 -2.572) 16.938 9.891 ( -15.055 15.055 12.037) 24.458 12.879 ( -4.876 4.876 -38.205) 38.822======================= Grid point 84 (62/195) =======================q-point: ( 0.56 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.806 ( 3.476 -3.476 7.092) 8.629 6.863 ( 7.132 -7.132 29.601) 31.272 9.416 ( -2.264 2.264 2.922) 4.335 9.571 ( -5.658 5.658 -5.241) 9.565 10.245 ( -6.998 6.998 -0.840) 9.932 12.689 ( -13.721 13.721 -27.825) 33.923======================= Grid point 85 (63/195) =======================q-point: (-0.39 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.741 ( 7.186 -7.186 3.248) 10.670 6.962 ( 13.052 -13.052 27.353) 32.998 9.461 ( 0.926 -0.926 1.886) 2.296 9.566 ( -1.340 1.340 -9.957) 10.136 10.158 ( 6.382 -6.382 -12.306) 15.261 12.898 ( -23.206 23.206 -12.796) 35.225======================= Grid point 86 (64/195) =======================q-point: (-0.33 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.553 ( 10.729 -10.729 0.619) 15.186 6.879 ( 19.017 -19.017 21.877) 34.668 9.381 ( 3.714 -3.714 -18.551) 19.280 9.412 ( 4.626 -4.626 0.756) 6.586 9.788 ( 12.823 -12.823 -6.966) 19.426 13.381 ( -25.319 25.319 -4.562) 36.095======================= Grid point 87 (65/195) =======================q-point: (-0.28 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.265 ( 13.874 -13.874 -0.515) 19.627 6.571 ( 24.358 -24.358 11.697) 36.379 8.969 ( 12.777 -12.777 -15.877) 24.053 9.266 ( 8.039 -8.039 -0.063) 11.369 9.466 ( 11.724 -11.724 -0.136) 16.581 13.923 ( -23.534 23.534 -1.319) 33.308======================= Grid point 88 (66/195) =======================q-point: (-0.22 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 865Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.904 ( 16.565 -16.565 -0.000) 23.426 6.024 ( 27.949 -27.949 -0.000) 39.525 8.474 ( 21.292 -21.292 -0.000) 30.111 9.049 ( 10.244 -10.244 -0.000) 14.487 9.209 ( 10.482 -10.482 -0.000) 14.824 14.434 ( -20.787 20.787 0.000) 29.397======================= Grid point 97 (67/195) =======================q-point: ( 0.28 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 475Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.708 ( -0.000 0.000 28.136) 28.136 4.708 ( -0.000 0.000 28.136) 28.136 7.479 ( -0.000 0.000 35.117) 35.117 8.701 ( -0.000 0.000 4.826) 4.826 8.701 ( -0.000 0.000 4.826) 4.826 14.069 ( 0.000 -0.000 -37.891) 37.891======================= Grid point 98 (68/195) =======================q-point: ( 0.33 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.046 ( -2.390 2.390 24.505) 24.737 5.133 ( -9.389 9.389 25.527) 28.774 7.895 ( -4.015 4.015 27.416) 27.997 8.777 ( -2.103 2.103 4.158) 5.113 8.800 ( -3.947 3.947 5.162) 7.603 13.632 ( -0.897 0.897 -38.893) 38.914======================= Grid point 99 (69/195) =======================q-point: ( 0.39 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.377 ( -3.352 3.352 20.300) 20.846 5.713 ( -14.465 14.465 24.546) 31.952 8.299 ( -8.047 8.047 17.894) 21.206 8.896 ( -4.098 4.098 3.612) 6.829 9.014 ( -8.072 8.072 7.295) 13.547 13.199 ( -1.057 1.057 -39.565) 39.593======================= Grid point 100 (70/195) =======================q-point: ( 0.44 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.662 ( -2.744 2.744 15.836) 16.305 6.338 ( -13.321 13.321 25.520) 31.720 8.686 ( -12.549 12.549 6.670) 18.959 9.048 ( -5.447 5.447 3.098) 8.303 9.341 ( -10.919 10.919 10.992) 18.954 12.758 ( -0.972 0.972 -40.002) 40.026======================= Grid point 101 (71/195) =======================q-point: ( 0.50 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.863 ( -0.778 0.778 11.321) 11.375 6.896 ( -7.361 7.361 27.949) 29.825 9.007 ( -14.157 14.157 -6.336) 20.999 9.213 ( -5.706 5.706 2.613) 8.482 9.778 ( -12.475 12.475 16.003) 23.819 12.328 ( -2.561 2.561 -39.399) 39.565======================= Grid point 102 (72/195) =======================q-point: ( 0.56 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.956 ( 2.103 -2.103 7.056) 7.657 7.317 ( 0.661 -0.661 30.180) 30.195 9.186 ( -12.773 12.773 -16.749) 24.634 9.364 ( -4.614 4.614 2.105) 6.856 10.214 ( -6.198 6.198 15.476) 17.786 12.030 ( -10.975 10.975 -33.531) 36.950======================= Grid point 103 (73/195) =======================q-point: (-0.39 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.929 ( 5.385 -5.385 3.482) 8.373 7.553 ( 9.023 -9.023 28.648) 31.361 9.220 ( -9.882 9.882 -22.081) 26.132 9.466 ( -2.173 2.173 1.447) 3.397 10.306 ( 8.163 -8.163 4.498) 12.390 12.163 ( -25.008 25.008 -16.306) 38.945======================= Grid point 104 (74/195) =======================q-point: (-0.33 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.791 ( 8.620 -8.620 1.035) 12.234 7.533 ( 16.500 -16.500 17.737) 29.311 9.154 ( -4.529 4.529 -16.805) 17.984 9.491 ( 1.264 -1.264 0.642) 1.899 10.055 ( 13.062 -13.062 -0.279) 18.474 12.698 ( -28.658 28.658 -4.310) 40.756======================= Grid point 105 (75/195) =======================q-point: (-0.28 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.560 ( 11.502 -11.502 -0.000) 16.267 7.188 ( 21.548 -21.548 -0.000) 30.474 9.064 ( 3.742 -3.742 -0.000) 5.292 9.421 ( 4.980 -4.980 -0.000) 7.043 9.749 ( 12.655 -12.655 -0.000) 17.897 13.327 ( -26.714 26.714 0.000) 37.780======================= Grid point 116 (76/195) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.288 ( -0.000 0.000 21.541) 21.541 5.288 ( -0.000 0.000 21.541) 21.541 8.153 ( -0.000 0.000 23.010) 23.010 8.794 ( -0.000 0.000 3.176) 3.176 8.794 ( -0.000 0.000 3.176) 3.176 13.174 ( 0.000 -0.000 -37.886) 37.886======================= Grid point 117 (77/195) =======================q-point: ( 0.39 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.540 ( -1.765 1.765 17.847) 18.021 5.651 ( -10.842 10.842 18.838) 24.289 8.402 ( -1.413 1.413 16.487) 16.608 8.854 ( -2.331 2.331 2.479) 4.124 8.903 ( -6.212 6.212 3.668) 9.520 12.744 ( 0.035 -0.035 -36.204) 36.204======================= Grid point 118 (78/195) =======================q-point: ( 0.44 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.775 ( -2.346 2.346 13.797) 14.191 6.209 ( -17.914 17.914 17.830) 30.979 8.604 ( -3.172 3.172 8.771) 9.852 8.960 ( -4.419 4.419 1.948) 6.546 9.171 ( -11.831 11.831 6.152) 17.827 12.321 ( 1.038 -1.038 -34.494) 34.526======================= Grid point 119 (79/195) =======================q-point: ( 0.50 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.960 ( -1.508 1.508 9.649) 9.882 6.864 ( -18.995 18.995 19.122) 32.974 8.739 ( -4.259 4.259 -1.362) 6.175 9.101 ( -5.795 5.795 1.535) 8.338 9.603 ( -16.523 16.523 11.269) 25.943 11.891 ( 1.997 -1.997 -32.986) 33.107======================= Grid point 120 (80/195) =======================q-point: ( 0.56 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.062 ( 0.519 -0.519 5.695) 5.742 7.506 ( -14.007 14.007 23.633) 30.837 8.758 ( -5.045 5.045 -13.944) 15.663 9.257 ( -6.009 6.009 1.162) 8.577 10.177 ( -16.453 16.453 18.277) 29.588 11.482 ( -0.739 0.739 -32.132) 32.149======================= Grid point 121 (81/195) =======================q-point: (-0.39 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.065 ( 3.212 -3.212 2.341) 5.110 8.013 ( -0.399 0.399 29.128) 29.133 8.679 ( -10.289 10.289 -25.531) 29.387 9.396 ( -4.771 4.771 0.674) 6.781 10.584 ( 5.446 -5.446 14.239) 16.189 11.373 ( -23.515 23.515 -20.551) 39.092======================= Grid point 123 (82/195) =======================q-point: (-0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 865Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.970 ( 6.039 -6.039 -0.000) 8.540 8.013 ( 13.922 -13.922 -0.000) 19.689 8.823 ( -13.737 13.737 0.000) 19.427 9.483 ( -2.164 2.164 0.000) 3.061 10.371 ( 13.646 -13.646 -0.000) 19.299 11.966 ( -31.065 31.065 0.000) 43.933======================= Grid point 136 (83/195) =======================q-point: ( 0.39 0.39 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 475Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.709 ( -0.000 0.000 14.563) 14.563 5.709 ( -0.000 0.000 14.563) 14.563 8.568 ( -0.000 0.000 13.027) 13.027 8.851 ( -0.000 0.000 1.712) 1.712 8.851 ( -0.000 0.000 1.712) 1.712 12.353 ( 0.000 -0.000 -31.368) 31.368======================= Grid point 137 (84/195) =======================q-point: ( 0.44 0.39 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.875 ( -1.386 1.386 10.837) 11.013 6.007 ( -12.337 12.337 11.613) 20.958 8.685 ( 0.502 -0.502 8.261) 8.292 8.896 ( -2.449 2.449 1.180) 3.658 8.971 ( -8.407 8.407 2.156) 12.083 12.001 ( 1.628 -1.628 -26.296) 26.396======================= Grid point 138 (85/195) =======================q-point: ( 0.50 0.39 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.018 ( -1.758 1.758 6.966) 7.396 6.533 ( -21.387 21.387 9.668) 31.754 8.733 ( 1.332 -1.332 2.935) 3.487 8.990 ( -4.597 4.597 0.789) 6.549 9.296 ( -16.399 16.399 4.309) 23.588 11.656 ( 4.391 -4.391 -21.108) 22.003======================= Grid point 139 (86/195) =======================q-point: ( 0.56 0.39 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.110 ( -0.876 0.876 3.233) 3.462 7.193 ( -25.615 25.615 7.964) 37.090 8.677 ( 3.862 -3.862 -2.422) 5.975 9.123 ( -5.987 5.987 0.448) 8.479 9.833 ( -23.738 23.738 6.808) 34.254 11.304 ( 7.674 -7.674 -14.876) 18.414======================= Grid point 140 (87/195) =======================q-point: (-0.39 -0.61 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.128 ( 0.966 -0.966 -0.000) 1.366 7.864 ( -25.827 25.827 0.000) 36.525 8.510 ( 7.736 -7.736 -0.000) 10.940 9.270 ( -6.128 6.128 0.000) 8.667 10.522 ( -29.574 29.574 0.000) 41.824 10.971 ( 11.508 -11.508 -0.000) 16.274======================= Grid point 157 (88/195) =======================q-point: ( 0.44 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.965 ( -0.000 0.000 7.340) 7.340 5.965 ( -0.000 0.000 7.340) 7.340 8.780 ( -0.000 0.000 5.520) 5.520 8.878 ( -0.000 0.000 0.687) 0.687 8.878 ( -0.000 0.000 0.687) 0.687 11.767 ( 0.000 -0.000 -17.913) 17.913======================= Grid point 158 (89/195) =======================q-point: ( 0.50 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.044 ( -1.203 1.203 3.633) 4.011 6.189 ( -13.336 13.336 3.937) 19.266 8.808 ( 1.491 -1.491 2.539) 3.300 8.913 ( -2.496 2.496 0.330) 3.546 9.003 ( -9.961 9.961 0.593) 14.099 11.571 ( 3.096 -3.096 -9.700) 10.642======================= Grid point 159 (90/195) =======================q-point: (-0.44 -0.56 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 865Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.099 ( -1.562 1.562 0.000) 2.209 6.647 ( -22.988 22.988 0.000) 32.510 8.764 ( 3.401 -3.401 -0.000) 4.810 8.999 ( -4.655 4.655 0.000) 6.583 9.351 ( -19.024 19.024 0.000) 26.903 11.399 ( 6.485 -6.485 -0.000) 9.171======================= Grid point 179 (91/195) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.050 ( -0.000 0.000 0.000) 0.000 6.050 ( -0.000 0.000 0.000) 0.000 8.841 ( -0.000 0.000 0.000) 0.000 8.885 ( -0.000 0.000 0.000) 0.000 8.885 ( -0.000 0.000 0.000) 0.000 11.553 ( -0.000 0.000 0.000) 0.000======================= Grid point 378 (92/195) =======================q-point: ( 0.17 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.350 ( -0.000 16.586 38.761) 42.160 2.436 ( -0.000 22.921 39.481) 45.652 4.110 ( -0.000 35.196 62.965) 72.135 8.221 ( -0.000 -2.904 5.946) 6.617 8.322 ( -0.000 3.402 5.578) 6.534 16.093 ( 0.000 -2.780 -16.427) 16.660======================= Grid point 379 (93/195) =======================q-point: ( 0.22 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.021 ( -7.091 16.893 34.189) 38.788 3.184 ( -2.382 25.417 36.344) 44.414 5.321 ( -16.452 37.544 53.414) 67.329 8.293 ( -1.946 0.075 7.643) 7.887 8.435 ( 1.116 5.172 6.785) 8.604 15.839 ( 0.460 -4.660 -19.023) 19.591======================= Grid point 380 (94/195) =======================q-point: ( 0.28 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.680 ( -9.744 14.884 29.464) 34.418 3.903 ( -0.761 24.537 33.133) 41.236 6.579 ( -26.537 37.003 43.753) 63.149 8.450 ( -3.956 3.743 9.442) 10.900 8.583 ( 0.210 6.838 8.041) 10.557 15.533 ( 0.919 -6.327 -20.919) 21.874======================= Grid point 381 (95/195) =======================q-point: ( 0.33 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.270 ( -9.863 12.024 24.913) 29.369 4.532 ( 2.280 21.752 29.559) 36.771 7.802 ( -32.161 34.779 34.852) 58.810 8.681 ( -5.028 6.136 10.562) 13.210 8.775 ( -1.153 7.984 8.833) 11.962 15.184 ( 1.351 -7.851 -22.523) 23.890======================= Grid point 382 (96/195) =======================q-point: ( 0.39 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.764 ( -8.279 9.010 20.421) 23.806 5.040 ( 5.456 17.717 25.629) 31.631 8.930 ( -28.720 26.303 22.912) 45.185 8.936 ( -8.127 9.287 12.027) 17.232 8.996 ( -3.489 9.898 10.704) 14.991 14.795 ( 1.635 -9.280 -23.931) 25.720======================= Grid point 383 (97/195) =======================q-point: ( 0.44 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.143 ( -5.250 6.014 15.649) 17.567 5.412 ( 8.378 12.652 21.562) 26.367 9.149 ( -2.561 5.332 7.487) 9.542 9.197 ( -0.934 6.090 8.838) 10.773 9.920 ( -32.231 25.402 18.094) 44.850 14.381 ( 1.058 -9.991 -24.411) 26.397======================= Grid point 384 (98/195) =======================q-point: ( 0.50 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.384 ( -0.858 3.007 10.318) 10.781 5.639 ( 11.199 6.649 17.665) 21.947 9.288 ( -0.173 3.155 4.846) 5.785 9.343 ( 1.439 3.074 7.136) 7.902 10.655 ( -24.876 15.793 6.911) 30.266 14.004 ( -2.634 -7.813 -21.525) 23.050======================= Grid point 385 (99/195) =======================q-point: (-0.44 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1467Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.467 ( 4.580 0.000 4.580) 6.477 5.716 ( 14.212 0.000 14.212) 20.099 9.336 ( 2.316 0.000 2.316) 3.275 9.395 ( 4.407 -0.000 4.407) 6.233 10.949 ( -9.587 0.000 -9.587) 13.558 13.833 ( -12.238 0.000 -12.238) 17.307======================= Grid point 398 (100/195) =======================q-point: ( 0.22 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.247 ( -0.000 10.200 37.524) 38.885 3.344 ( -0.000 18.328 37.743) 41.957 5.514 ( -0.000 23.726 56.283) 61.079 8.390 ( -0.000 -1.723 8.092) 8.274 8.468 ( -0.000 3.753 6.660) 7.645 15.606 ( 0.000 -0.299 -25.221) 25.223======================= Grid point 399 (101/195) =======================q-point: ( 0.28 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.817 ( -4.708 10.770 33.463) 35.468 4.021 ( -1.981 21.582 34.878) 41.063 6.490 ( -12.694 27.627 45.859) 55.022 8.502 ( -1.904 1.505 9.814) 10.110 8.601 ( 0.094 5.713 7.251) 9.231 15.289 ( -0.349 -1.090 -27.967) 27.990======================= Grid point 400 (102/195) =======================q-point: ( 0.33 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.367 ( -6.297 9.575 28.867) 31.058 4.675 ( 0.250 20.363 32.569) 38.412 7.503 ( -22.605 29.487 34.811) 50.914 8.696 ( -3.677 4.750 11.090) 12.612 8.772 ( -0.983 7.439 8.061) 11.013 14.937 ( -0.534 -2.251 -30.102) 30.191======================= Grid point 401 (103/195) =======================q-point: ( 0.39 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.849 ( -5.733 7.609 24.087) 25.903 5.232 ( 4.080 16.475 30.205) 34.647 8.498 ( -29.229 29.323 24.359) 48.037 8.933 ( -3.606 6.326 9.720) 12.145 8.989 ( -2.469 8.142 10.322) 13.376 14.548 ( -0.622 -3.621 -31.854) 32.065======================= Grid point 402 (104/195) =======================q-point: ( 0.44 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.231 ( -3.391 5.390 19.025) 20.062 5.662 ( 7.644 11.106 27.587) 30.705 9.141 ( -2.218 6.576 7.248) 10.035 9.214 ( -4.742 7.063 10.153) 13.246 9.440 ( -29.456 26.055 16.365) 42.594 14.130 ( -1.182 -4.711 -32.783) 33.141======================= Grid point 403 (105/195) =======================q-point: ( 0.50 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.488 ( 0.464 2.961 13.563) 13.890 5.955 ( 10.592 4.847 24.917) 27.506 9.300 ( -0.492 4.913 5.522) 7.408 9.412 ( -0.750 3.034 8.980) 9.508 10.200 ( -28.098 20.672 6.036) 35.401 13.727 ( -3.958 -3.927 -30.951) 31.449======================= Grid point 404 (106/195) =======================q-point: ( 0.56 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.599 ( 5.326 0.181 7.961) 9.580 6.108 ( 13.484 -1.855 22.380) 26.194 9.388 ( 1.785 1.862 3.729) 4.534 9.507 ( 2.449 -0.580 6.422) 6.898 10.637 ( -16.701 8.092 -8.440) 20.388 13.476 ( -12.204 1.744 -22.576) 25.722======================= Grid point 405 (107/195) =======================q-point: (-0.39 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.554 ( 10.458 -2.929 2.864) 11.232 6.117 ( 16.906 -8.577 19.917) 27.496 9.385 ( 4.393 -1.890 1.832) 5.122 9.490 ( 5.504 -3.964 3.366) 7.572 10.539 ( -0.370 -7.742 -24.318) 25.523 13.565 ( -22.962 9.857 -10.279) 27.020======================= Grid point 406 (108/195) =======================q-point: (-0.33 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.359 ( 15.284 -6.112 -1.102) 16.498 5.976 ( 20.915 -15.002 17.184) 30.948 9.285 ( 7.161 -5.301 -0.108) 8.910 9.370 ( 7.705 -6.909 0.341) 10.354 9.975 ( 11.631 -18.501 -31.394) 38.251 13.929 ( -27.510 12.790 -3.529) 30.542======================= Grid point 407 (109/195) =======================q-point: (-0.28 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.038 ( 19.621 -9.139 -3.593) 21.941 5.679 ( 25.102 -20.833 13.582) 35.336 9.096 ( 10.228 -8.402 -3.675) 13.738 9.111 ( 14.136 -17.530 -20.546) 30.484 9.227 ( 14.404 -15.567 -9.482) 23.232 14.372 ( -27.400 11.926 -1.277) 29.910======================= Grid point 408 (110/195) =======================q-point: (-0.22 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.614 ( 23.605 -11.979 -4.460) 26.844 5.223 ( 28.914 -25.596 8.712) 39.586 8.210 ( 28.103 -29.541 -25.351) 48.012 8.851 ( 11.497 -8.253 -2.579) 14.385 8.972 ( 8.922 -9.473 -0.322) 13.017 14.801 ( -25.757 10.004 -0.547) 27.637======================= Grid point 409 (111/195) =======================q-point: (-0.17 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.112 ( 27.454 -14.622 -3.470) 31.298 4.619 ( 31.988 -28.542 3.339) 43.001 7.226 ( 37.198 -33.521 -14.380) 52.097 8.599 ( 11.256 -6.859 -1.845) 13.310 8.767 ( 8.102 -8.285 0.094) 11.589 15.191 ( -23.787 8.070 -0.185) 25.119======================= Grid point 410 (112/195) =======================q-point: (-0.11 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.564 ( 31.153 -16.659 -0.000) 35.327 3.910 ( 34.431 -28.757 -0.000) 44.861 6.244 ( 46.142 -36.493 -0.000) 58.829 8.402 ( 9.696 -3.577 -0.000) 10.335 8.592 ( 7.288 -6.708 -0.000) 9.906 15.539 ( -21.649 6.314 0.000) 22.551======================= Grid point 417 (113/195) =======================q-point: ( 0.28 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.080 ( -0.000 7.666 33.647) 34.510 4.176 ( -0.000 16.183 33.371) 37.088 6.699 ( -0.000 16.201 44.886) 47.720 8.582 ( -0.000 1.247 8.099) 8.195 8.622 ( -0.000 4.230 6.384) 7.658 14.925 ( 0.000 1.248 -32.861) 32.885======================= Grid point 418 (114/195) =======================q-point: ( 0.33 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.560 ( -1.774 8.572 29.904) 31.159 4.792 ( -4.087 19.294 31.000) 36.741 7.430 ( -9.607 19.817 34.477) 40.911 8.730 ( -1.941 4.566 9.186) 10.440 8.765 ( -1.210 6.425 6.831) 9.455 14.547 ( -0.876 1.074 -35.365) 35.392======================= Grid point 419 (115/195) =======================q-point: ( 0.39 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.003 ( -1.875 8.061 25.331) 26.649 5.406 ( -2.641 17.088 29.975) 34.605 8.182 ( -18.786 22.731 23.226) 37.537 8.919 ( -1.965 7.256 6.998) 10.270 8.982 ( -4.143 7.771 10.591) 13.774 14.145 ( -1.491 0.248 -37.376) 37.406======================= Grid point 420 (116/195) =======================q-point: ( 0.44 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.371 ( -0.428 6.568 20.387) 21.423 5.928 ( 1.623 11.630 29.312) 31.577 8.916 ( -24.686 22.612 11.233) 35.311 9.109 ( -2.082 8.118 6.010) 10.313 9.273 ( -5.924 8.826 13.510) 17.190 13.718 ( -2.223 -0.715 -38.686) 38.756======================= Grid point 421 (117/195) =======================q-point: ( 0.50 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.632 ( 2.445 4.393 15.160) 15.972 6.317 ( 6.028 4.906 28.436) 29.479 9.281 ( -1.457 7.155 4.858) 8.770 9.396 ( -10.339 8.588 3.632) 13.922 9.742 ( -20.667 18.078 11.228) 29.665 13.296 ( -4.519 -0.460 -37.864) 38.135======================= Grid point 422 (118/195) =======================q-point: ( 0.56 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.763 ( 6.325 1.620 9.904) 11.863 6.565 ( 9.941 -2.054 27.256) 29.085 9.409 ( 0.460 4.742 3.751) 6.063 9.567 ( -3.755 2.109 2.536) 4.998 10.232 ( -17.923 11.835 -1.705) 21.545 12.988 ( -11.656 3.915 -31.053) 33.399======================= Grid point 423 (119/195) =======================q-point: (-0.39 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.752 ( 10.610 -1.582 5.158) 11.902 6.671 ( 13.885 -8.963 25.564) 30.440 9.461 ( 2.941 1.135 2.424) 3.977 9.600 ( 0.051 -2.372 -0.346) 2.398 10.307 ( -3.780 -2.318 -17.118) 17.683 13.005 ( -23.496 12.273 -17.020) 31.502======================= Grid point 424 (120/195) =======================q-point: (-0.33 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.604 ( 14.776 -4.865 1.496) 15.628 6.622 ( 18.220 -15.783 22.556) 33.013 9.418 ( 5.715 -2.990 0.731) 6.491 9.501 ( 2.973 -6.163 -5.545) 8.807 9.936 ( 8.236 -12.826 -21.937) 26.713 13.365 ( -29.963 16.087 -6.738) 34.669======================= Grid point 425 (121/195) =======================q-point: (-0.28 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.337 ( 18.544 -7.910 -0.705) 20.173 6.394 ( 22.717 -22.204 16.903) 35.983 9.175 ( 8.728 -13.860 -21.909) 27.355 9.285 ( 9.198 -6.687 -0.217) 11.374 9.469 ( 11.830 -13.640 -4.044) 18.503 13.855 ( -30.412 15.086 -2.518) 34.042======================= Grid point 426 (122/195) =======================q-point: (-0.22 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.980 ( 21.870 -10.592 -1.263) 24.333 5.965 ( 26.701 -27.212 8.332) 39.024 8.553 ( 19.701 -22.206 -15.069) 33.292 9.068 ( 11.302 -8.769 -0.656) 14.320 9.197 ( 9.345 -11.203 -0.079) 14.589 14.344 ( -28.612 12.605 -0.820) 31.276======================= Grid point 427 (123/195) =======================q-point: (-0.17 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.561 ( 24.838 -12.903 -0.000) 27.990 5.347 ( 29.742 -29.505 -0.000) 41.894 7.887 ( 28.828 -28.187 -0.000) 40.319 8.820 ( 12.042 -8.932 -0.000) 14.993 8.970 ( 8.556 -9.805 -0.000) 13.013 14.792 ( -26.265 10.130 0.000) 28.150======================= Grid point 436 (124/195) =======================q-point: ( 0.33 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.806 ( -0.000 7.361 28.500) 29.435 4.890 ( -0.000 15.088 27.713) 31.554 7.598 ( -0.000 10.345 32.235) 33.854 8.758 ( -0.000 4.801 5.125) 7.023 8.758 ( -0.000 4.754 6.915) 8.392 14.092 ( 0.000 1.740 -38.059) 38.099======================= Grid point 437 (125/195) =======================q-point: ( 0.39 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.199 ( 2.061 8.908 24.680) 26.319 5.458 ( -8.348 18.003 26.023) 32.726 8.093 ( -6.816 13.018 22.499) 26.873 8.887 ( -0.658 7.091 4.875) 8.630 8.950 ( -4.052 8.355 8.362) 12.496 13.665 ( -0.929 1.511 -39.600) 39.640======================= Grid point 438 (126/195) =======================q-point: ( 0.44 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.535 ( 2.900 8.529 20.048) 21.979 6.064 ( -8.152 15.492 26.329) 31.617 8.584 ( -14.404 15.731 11.450) 24.208 9.048 ( -1.652 8.712 4.392) 9.895 9.235 ( -6.711 10.244 10.973) 16.443 13.224 ( -1.649 0.749 -40.735) 40.776======================= Grid point 439 (127/195) =======================q-point: ( 0.50 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.787 ( 4.646 6.756 15.176) 17.249 6.593 ( -3.293 9.005 27.623) 29.240 9.029 ( -18.517 15.038 -1.181) 23.883 9.223 ( -1.770 9.270 3.817) 10.180 9.605 ( -9.670 11.184 14.906) 20.995 12.781 ( -3.297 0.720 -40.757) 40.896======================= Grid point 440 (128/195) =======================q-point: ( 0.56 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.930 ( 7.373 4.046 10.311) 13.306 6.984 ( 2.794 1.008 28.792) 28.945 9.304 ( -14.765 9.566 -9.357) 19.927 9.386 ( -1.827 8.862 1.946) 9.255 10.029 ( -10.453 8.278 13.746) 19.151 12.414 ( -9.218 4.495 -36.675) 38.082======================= Grid point 441 (129/195) =======================q-point: (-0.39 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.948 ( 10.653 0.783 5.908) 12.207 7.218 ( 8.630 -7.060 28.459) 30.565 9.398 ( -10.976 4.847 -14.240) 18.621 9.496 ( 0.484 5.877 0.360) 5.908 10.235 ( -0.016 -3.891 3.134) 4.996 12.345 ( -22.533 14.390 -22.905) 35.205======================= Grid point 443 (130/195) =======================q-point: (-0.33 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.841 ( 14.002 -2.610 2.495) 14.461 7.269 ( 14.234 -14.866 24.265) 31.818 9.338 ( -7.059 0.154 -19.292) 20.543 9.518 ( 4.329 1.379 0.814) 4.616 10.049 ( 9.435 -13.022 -3.476) 16.452 12.704 ( -31.747 19.966 -8.664) 38.491======================= Grid point 444 (131/195) =======================q-point: (-0.28 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.626 ( 17.076 -5.762 0.458) 18.028 7.084 ( 19.429 -21.755 13.645) 32.202 9.128 ( 0.789 -6.428 -15.266) 16.583 9.445 ( 7.469 -3.219 0.391) 8.142 9.732 ( 10.856 -14.218 -1.159) 17.927 13.258 ( -33.010 18.838 -2.371) 38.081======================= Grid point 445 (132/195) =======================q-point: (-0.22 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.329 ( 19.707 -8.457 -0.000) 21.445 6.628 ( 23.586 -26.101 -0.000) 35.179 8.849 ( 10.417 -14.169 -0.000) 17.587 9.284 ( 9.915 -6.932 -0.000) 12.098 9.449 ( 9.902 -12.872 -0.000) 16.240 13.824 ( -31.237 15.734 0.000) 34.976======================= Grid point 456 (133/195) =======================q-point: ( 0.39 0.33 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.402 ( -0.000 8.575 22.492) 24.071 5.463 ( -0.000 14.475 21.301) 25.754 8.209 ( -0.000 5.300 20.475) 21.150 8.858 ( -0.000 5.411 3.475) 6.431 8.902 ( -0.000 8.455 5.381) 10.022 13.185 ( 0.000 0.864 -38.811) 38.821======================= Grid point 457 (134/195) =======================q-point: ( 0.44 0.33 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.702 ( 6.171 10.443 18.278) 21.937 6.000 ( -13.834 17.997 20.325) 30.470 8.491 ( -4.013 6.594 12.103) 14.355 8.978 ( -0.679 8.040 3.007) 8.611 9.133 ( -5.859 12.409 7.321) 15.554 12.742 ( -0.326 -0.142 -38.450) 38.452======================= Grid point 458 (135/195) =======================q-point: ( 0.50 0.33 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.930 ( 6.942 9.494 13.750) 18.094 6.626 ( -15.202 16.718 21.588) 31.251 8.730 ( -8.426 7.428 1.535) 11.337 9.128 ( -1.481 9.747 2.545) 10.182 9.497 ( -10.489 14.773 11.510) 21.465 12.293 ( -0.621 -1.181 -37.947) 37.970======================= Grid point 459 (136/195) =======================q-point: ( 0.56 0.33 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.073 ( 8.415 7.090 9.258) 14.381 7.211 ( -10.257 10.179 25.192) 29.043 8.880 ( -11.672 7.446 -11.009) 17.688 9.290 ( -1.462 10.099 2.060) 10.410 9.973 ( -12.776 13.180 16.915) 24.961 11.866 ( -3.477 0.534 -36.707) 36.875======================= Grid point 460 (137/195) =======================q-point: ( 0.61 0.33 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.111 ( 10.550 3.866 5.166) 12.367 7.659 ( -0.939 -0.412 28.973) 28.991 8.923 ( -13.979 7.898 -21.828) 27.097 9.434 ( -0.314 8.734 1.470) 8.862 10.378 ( -3.142 -0.644 15.793) 16.116 11.640 ( -17.322 12.834 -28.578) 35.798======================= Grid point 461 (138/195) =======================q-point: (-0.33 0.33 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.039 ( 12.927 0.377 1.950) 13.079 7.843 ( 9.813 -12.633 21.883) 27.107 8.925 ( -14.497 8.113 -19.826) 25.866 9.524 ( 1.908 5.643 0.744) 6.003 10.324 ( 9.657 -14.434 2.868) 17.602 11.968 ( -32.479 24.141 -8.595) 41.371======================= Grid point 462 (139/195) =======================q-point: (-0.28 0.33 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.870 ( 15.177 -2.932 -0.000) 15.457 7.624 ( 15.845 -19.429 -0.000) 25.070 9.010 ( -8.258 2.390 0.000) 8.597 9.531 ( 4.770 1.349 0.000) 4.957 10.028 ( 11.074 -15.503 -0.000) 19.052 12.603 ( -34.553 22.661 0.000) 41.321======================= Grid point 475 (140/195) =======================q-point: ( 0.44 0.39 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.849 ( -0.000 10.694 15.720) 19.012 5.880 ( -0.000 14.101 14.420) 20.169 8.571 ( -0.000 1.080 11.107) 11.160 8.921 ( -0.000 5.977 1.961) 6.290 9.010 ( -0.000 12.277 3.854) 12.867 12.334 ( 0.000 -1.537 -32.976) 33.011======================= Grid point 476 (141/195) =======================q-point: ( 0.50 0.39 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.046 ( 9.314 11.902 11.162) 18.788 6.397 ( -18.975 19.626 13.506) 30.457 8.680 ( -1.021 0.284 4.696) 4.814 9.030 ( -0.496 8.798 1.545) 8.946 9.292 ( -8.432 17.776 6.193) 20.626 11.931 ( 1.082 -4.053 -29.682) 29.977======================= Grid point 477 (142/195) =======================q-point: ( 0.56 0.39 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.172 ( 9.540 10.206 6.961) 15.609 7.049 ( -23.137 21.268 13.916) 34.370 8.695 ( -0.971 -1.796 -3.328) 3.905 9.170 ( -1.273 10.496 1.129) 10.633 9.765 ( -15.824 21.702 10.839) 28.963 11.521 ( 2.443 -6.471 -26.500) 27.388======================= Grid point 478 (143/195) =======================q-point: ( 0.61 0.39 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.217 ( 10.398 7.279 3.100) 13.065 7.728 ( -22.179 18.457 16.621) 33.299 8.573 ( 0.338 -4.299 -12.380) 13.109 9.322 ( -1.308 10.627 0.650) 10.727 10.395 ( -19.294 19.919 18.042) 33.084 11.120 ( 0.977 -5.256 -25.396) 25.953======================= Grid point 479 (144/195) =======================q-point: (-0.33 0.39 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.171 ( 11.646 3.808 0.000) 12.252 8.276 ( 8.721 -12.435 -0.000) 15.188 8.383 ( -23.504 18.074 0.000) 29.650 9.451 ( -0.209 8.939 0.000) 8.942 10.651 ( 10.130 -15.660 -0.000) 18.651 11.216 ( -31.706 28.186 0.000) 42.423======================= Grid point 494 (145/195) =======================q-point: ( 0.50 0.44 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.129 ( -0.000 12.818 8.168) 15.199 6.133 ( -0.000 13.881 7.269) 15.669 8.750 ( -0.000 -1.979 4.685) 5.086 8.953 ( -0.000 6.387 0.832) 6.441 9.079 ( -0.000 16.022 2.068) 16.155 11.709 ( 0.000 -4.838 -19.428) 20.022======================= Grid point 495 (146/195) =======================q-point: ( 0.56 0.44 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.220 ( 10.870 12.666 3.744) 17.105 6.615 ( -22.241 21.691 4.876) 31.448 8.739 ( 1.359 -4.414 0.913) 4.708 9.053 ( -0.332 9.240 0.462) 9.258 9.406 ( -11.054 23.359 2.966) 26.012 11.431 ( 2.849 -8.766 -11.751) 14.935======================= Grid point 496 (147/195) =======================q-point: (-0.39 -0.56 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.253 ( 10.426 10.452 0.000) 14.763 7.223 ( -27.869 25.001 0.000) 37.440 8.642 ( 3.665 -7.174 -0.000) 8.056 9.183 ( -1.183 10.778 0.000) 10.843 9.920 ( -20.352 28.119 0.000) 34.712 11.178 ( 6.079 -12.329 -0.000) 13.746======================= Grid point 515 (148/195) =======================q-point: (-0.44 -0.50 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 819Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.218 ( -0.000 13.806 0.000) 13.806 6.225 ( -0.000 13.745 0.000) 13.745 8.803 ( 0.000 -3.318 0.000) 3.318 8.962 ( -0.000 6.539 0.000) 6.539 9.104 ( -0.000 18.026 0.000) 18.026 11.475 ( 0.000 -6.619 0.000) 6.619======================= Grid point 754 (149/195) =======================q-point: ( 0.33 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.294 ( -0.000 10.270 30.973) 32.631 4.685 ( -0.000 26.261 31.603) 41.091 7.222 ( -0.000 27.204 37.048) 45.963 8.653 ( -0.000 5.116 11.230) 12.341 8.763 ( -0.000 7.674 7.189) 10.515 14.926 ( 0.000 -2.068 -30.684) 30.754======================= Grid point 755 (150/195) =======================q-point: ( 0.39 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.760 ( -1.827 8.647 27.683) 29.060 5.333 ( 3.161 26.134 28.904) 39.095 7.979 ( -12.780 25.688 26.974) 39.380 8.873 ( -1.349 7.571 11.743) 14.036 8.953 ( -0.711 9.483 7.761) 12.275 14.526 ( -0.713 -3.639 -32.940) 33.148======================= Grid point 756 (151/195) =======================q-point: ( 0.44 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2920Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.172 ( -1.572 6.674 23.860) 24.826 5.870 ( 8.850 22.036 26.416) 35.520 8.734 ( -23.412 22.896 16.411) 36.629 9.107 ( -0.707 8.328 9.582) 12.715 9.190 ( -2.335 10.233 10.452) 14.813 14.091 ( -1.656 -5.592 -34.768) 35.253======================= Grid point 757 (152/195) =======================q-point: ( 0.50 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.499 ( 0.472 4.553 19.471) 20.002 6.249 ( 13.901 15.553 23.811) 31.656 9.299 ( -0.584 8.318 6.679) 10.683 9.315 ( -11.768 9.292 5.733) 16.053 9.571 ( -18.513 17.104 12.934) 28.329 13.634 ( -3.636 -7.140 -35.319) 36.216======================= Grid point 758 (153/195) =======================q-point: ( 0.56 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2920Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.712 ( 4.165 2.311 14.453) 15.217 6.467 ( 17.165 7.978 21.365) 28.544 9.432 ( 2.065 4.553 5.462) 7.405 9.515 ( -3.046 3.659 3.682) 6.019 10.127 ( -24.210 12.935 2.233) 27.539 13.224 ( -9.126 -6.164 -31.927) 33.773======================= Grid point 759 (154/195) =======================q-point: (-0.39 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1467Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.786 ( 9.095 0.000 9.095) 12.863 6.538 ( 19.308 0.000 19.308) 27.306 9.479 ( 3.751 0.000 3.751) 5.304 9.575 ( 0.758 -0.000 0.758) 1.072 10.376 ( -12.592 0.000 -12.592) 17.808 13.038 ( -21.011 0.000 -21.011) 29.714======================= Grid point 774 (155/195) =======================q-point: ( 0.39 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.991 ( -0.000 7.616 28.491) 29.492 5.368 ( -0.000 24.742 26.677) 36.384 7.952 ( -0.000 19.266 25.479) 31.943 8.909 ( -0.000 7.761 10.539) 13.088 8.919 ( -0.000 8.850 6.047) 10.718 14.124 ( 0.000 0.298 -37.619) 37.620======================= Grid point 775 (156/195) =======================q-point: ( 0.44 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.385 ( 0.928 6.438 25.535) 26.350 5.955 ( 0.517 23.980 24.329) 34.165 8.472 ( -10.859 18.218 15.253) 26.124 9.096 ( 0.848 10.401 6.544) 12.318 9.163 ( -3.578 9.524 10.944) 14.942 13.676 ( -1.064 -1.235 -39.362) 39.395======================= Grid point 776 (157/195) =======================q-point: ( 0.50 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.705 ( 3.234 5.315 21.339) 22.228 6.451 ( 4.948 17.867 23.510) 29.941 8.966 ( -19.439 15.332 3.637) 25.023 9.283 ( 1.075 10.758 5.967) 12.349 9.471 ( -6.198 9.979 13.165) 17.645 13.208 ( -2.755 -2.808 -40.142) 40.334======================= Grid point 777 (158/195) =======================q-point: ( 0.56 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.922 ( 6.785 3.953 16.272) 18.068 6.795 ( 9.660 9.006 23.318) 26.799 9.312 ( -16.880 8.700 -5.520) 19.776 9.449 ( 1.511 8.638 5.040) 10.114 9.852 ( -11.886 10.046 12.013) 19.660 12.767 ( -7.130 -2.610 -37.972) 38.723======================= Grid point 778 (159/195) =======================q-point: ( 0.61 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.011 ( 11.210 2.174 10.852) 15.753 6.983 ( 13.024 -0.441 23.032) 26.463 9.452 ( -10.986 3.392 -9.427) 14.868 9.553 ( 2.504 3.978 3.678) 5.968 10.151 ( -8.096 2.374 1.485) 8.567 12.505 ( -18.162 2.474 -28.249) 33.675======================= Grid point 779 (160/195) =======================q-point: (-0.33 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.964 ( 15.764 -0.015 5.935) 16.844 7.017 ( 15.809 -9.605 21.430) 28.310 9.434 ( -7.709 -1.753 -14.311) 16.349 9.564 ( 5.252 -0.850 3.025) 6.120 10.076 ( 4.280 -8.863 -9.524) 13.696 12.632 ( -31.507 9.310 -13.291) 35.440======================= Grid point 780 (161/195) =======================q-point: (-0.28 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.788 ( 19.828 -2.390 2.283) 20.102 6.879 ( 18.817 -18.141 16.663) 30.997 9.244 ( -2.539 -8.065 -19.277) 21.049 9.483 ( 7.809 -5.037 2.168) 9.543 9.734 ( 10.659 -13.109 -7.228) 18.377 13.060 ( -36.856 10.505 -4.781) 38.621======================= Grid point 781 (162/195) =======================q-point: (-0.22 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.509 ( 23.167 -4.697 0.254) 23.640 6.535 ( 22.018 -24.895 8.226) 34.237 8.874 ( 7.606 -14.938 -13.957) 21.813 9.322 ( 10.151 -7.587 1.048) 12.716 9.412 ( 9.379 -12.652 -2.228) 15.906 13.572 ( -36.991 8.431 -1.456) 37.968======================= Grid point 782 (163/195) =======================q-point: (-0.17 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.155 ( 25.775 -6.827 -0.000) 26.663 5.992 ( 25.300 -27.853 -0.000) 37.628 8.434 ( 17.811 -20.524 -0.000) 27.175 9.102 ( 11.939 -8.418 -0.000) 14.608 9.160 ( 7.641 -11.613 -0.000) 13.901 14.069 ( -35.283 5.791 0.000) 35.755======================= Grid point 793 (164/195) =======================q-point: ( 0.44 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.611 ( -0.000 8.005 24.497) 25.772 5.921 ( -0.000 23.697 20.619) 31.412 8.412 ( -0.000 11.783 14.218) 18.466 9.041 ( -0.000 10.130 4.410) 11.048 9.141 ( -0.000 11.049 9.441) 14.533 13.204 ( 0.000 0.347 -40.468) 40.469======================= Grid point 794 (165/195) =======================q-point: ( 0.50 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.934 ( 6.114 7.897 21.127) 23.368 6.466 ( -5.849 21.736 19.541) 29.808 8.696 ( -8.006 10.069 4.248) 13.547 9.218 ( 0.922 12.288 4.216) 13.024 9.427 ( -5.027 11.742 11.680) 17.308 12.730 ( -1.076 -1.242 -40.784) 40.817======================= Grid point 795 (166/195) =======================q-point: ( 0.56 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2920Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.145 ( 10.292 7.533 15.968) 20.437 6.976 ( -3.525 13.687 21.715) 25.909 8.920 ( -14.681 7.938 -7.205) 18.178 9.396 ( 1.958 12.651 3.792) 13.352 9.795 ( -8.974 9.838 14.824) 19.926 12.265 ( -3.775 -1.540 -39.699) 39.907======================= Grid point 796 (167/195) =======================q-point: ( 0.61 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.238 ( 13.925 5.998 10.529) 18.459 7.351 ( 2.430 2.659 24.588) 24.851 9.045 ( -17.294 5.685 -17.048) 24.940 9.544 ( 3.404 10.639 3.138) 11.603 10.150 ( -6.971 1.903 13.665) 15.458 11.921 ( -12.893 3.449 -33.345) 35.916======================= Grid point 797 (168/195) =======================q-point: (-0.33 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2920Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.206 ( 17.186 3.551 5.671) 18.443 7.537 ( 8.670 -8.930 23.841) 26.894 9.063 ( -15.972 3.236 -21.469) 26.953 9.627 ( 5.410 6.592 2.382) 8.855 10.213 ( 4.144 -11.089 3.078) 12.232 11.971 ( -29.282 13.038 -16.452) 36.029======================= Grid point 798 (169/195) =======================q-point: (-0.28 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.058 ( 19.870 0.690 2.045) 19.987 7.472 ( 13.780 -18.789 14.239) 27.307 9.013 ( -10.447 -0.584 -15.228) 18.476 9.621 ( 7.857 1.635 1.466) 8.158 9.962 ( 8.673 -15.868 -1.739) 18.167 12.426 ( -37.102 14.673 -4.366) 40.137======================= Grid point 799 (170/195) =======================q-point: (-0.22 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.815 ( 21.866 -2.150 -0.000) 21.971 7.113 ( 17.833 -24.198 -0.000) 30.059 8.951 ( -1.639 -7.024 -0.000) 7.213 9.516 ( 10.116 -3.172 -0.000) 10.602 9.663 ( 8.376 -15.478 -0.000) 17.599 13.004 ( -38.237 11.849 0.000) 40.030======================= Grid point 812 (171/195) =======================q-point: ( 0.50 0.39 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.121 ( -0.000 10.899 18.970) 21.878 6.324 ( -0.000 22.916 13.953) 26.829 8.633 ( -0.000 3.976 5.202) 6.548 9.124 ( -0.000 11.339 2.754) 11.669 9.354 ( -0.000 15.725 8.990) 18.113 12.288 ( 0.000 -2.329 -36.883) 36.956======================= Grid point 813 (172/195) =======================q-point: ( 0.56 0.39 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.347 ( 13.802 12.111 13.893) 23.026 6.869 ( -16.348 20.322 14.975) 30.074 8.697 ( -3.823 0.932 -3.319) 5.148 9.295 ( 1.248 13.686 2.432) 13.957 9.713 ( -7.462 16.128 12.824) 21.915 11.830 ( -0.393 -4.242 -35.096) 35.353======================= Grid point 814 (173/195) =======================q-point: ( 0.61 0.39 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.431 ( 16.778 10.755 8.354) 21.610 7.464 ( -15.545 13.478 19.599) 28.415 8.660 ( -7.162 -0.926 -13.816) 15.590 9.462 ( 2.641 14.053 1.885) 14.423 10.176 ( -11.522 10.624 18.179) 24.002 11.406 ( -4.013 -2.096 -33.141) 33.449======================= Grid point 815 (174/195) =======================q-point: (-0.33 0.39 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.403 ( 18.414 7.802 3.585) 20.317 7.944 ( -3.714 -1.578 25.951) 26.263 8.550 ( -14.280 3.530 -24.297) 28.403 9.594 ( 4.302 12.001 1.093) 12.796 10.473 ( 1.824 -11.190 12.168) 16.631 11.278 ( -24.012 15.746 -19.334) 34.616======================= Grid point 817 (175/195) =======================q-point: (-0.28 0.39 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.272 ( 19.423 4.237 -0.000) 19.880 7.926 ( 10.105 -17.619 -0.000) 20.311 8.691 ( -18.756 8.345 0.000) 20.528 9.656 ( 6.273 7.776 0.000) 9.991 10.256 ( 8.252 -17.933 -0.000) 19.741 11.774 ( -35.083 18.923 0.000) 39.861======================= Grid point 832 (176/195) =======================q-point: ( 0.56 0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.477 ( 0.000 15.151 11.007) 18.728 6.569 ( -0.000 22.385 7.014) 23.458 8.687 ( -0.000 -3.495 0.296) 3.508 9.171 ( 0.000 12.230 1.297) 12.299 9.555 ( -0.000 22.564 7.665) 23.831 11.554 ( -0.000 -7.980 -24.310) 25.586======================= Grid point 833 (177/195) =======================q-point: ( 0.61 0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.566 ( 19.259 15.503 4.705) 25.167 7.136 ( -25.767 22.011 6.761) 34.556 8.600 ( 0.937 -7.531 -3.316) 8.282 9.333 ( 1.492 14.510 0.796) 14.608 9.996 ( -10.949 24.533 9.372) 28.453 11.179 ( 1.943 -12.061 -17.728) 21.530======================= Grid point 834 (178/195) =======================q-point: (-0.33 -0.56 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.529 ( 19.215 12.082 0.000) 22.698 7.763 ( -28.508 20.652 0.000) 35.202 8.425 ( 4.141 -11.539 -0.000) 12.260 9.484 ( 2.895 14.595 0.000) 14.879 10.568 ( -22.068 25.501 0.000) 33.724 10.834 ( 5.390 -16.906 -0.000) 17.744======================= Grid point 853 (179/195) =======================q-point: (-0.39 -0.50 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 819Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.609 ( -0.000 17.488 0.000) 17.488 6.651 ( -0.000 22.191 0.000) 22.191 8.684 ( 0.000 -6.994 0.000) 6.994 9.186 ( -0.000 12.562 0.000) 12.562 9.659 ( -0.000 27.601 0.000) 27.601 11.249 ( 0.000 -12.601 0.000) 12.601======================= Grid point 1133 (180/195) =======================q-point: ( 0.50 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.749 ( -0.000 3.984 24.966) 25.282 6.516 ( -0.000 26.389 19.480) 32.801 8.712 ( -0.000 12.643 6.115) 14.044 9.321 ( -0.000 13.610 6.055) 14.896 9.377 ( -0.000 8.515 11.846) 14.589 13.175 ( 0.000 -3.525 -40.596) 40.749======================= Grid point 1134 (181/195) =======================q-point: ( 0.56 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.047 ( 3.190 2.141 22.714) 23.037 6.987 ( 5.476 22.247 16.859) 28.445 8.912 ( -11.898 7.523 -3.994) 14.633 9.521 ( 4.245 11.754 6.872) 14.262 9.655 ( -6.354 8.849 11.656) 15.955 12.658 ( -2.303 -5.754 -40.432) 40.904======================= Grid point 1135 (182/195) =======================q-point: ( 0.61 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.244 ( 7.888 0.899 18.735) 20.348 7.281 ( 12.082 12.459 16.107) 23.678 9.059 ( -18.882 3.431 -13.126) 23.250 9.652 ( 5.287 6.417 6.633) 10.636 9.972 ( -7.258 7.667 10.007) 14.547 12.190 ( -8.692 -5.728 -36.433) 37.891======================= Grid point 1136 (183/195) =======================q-point: (-0.33 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1467Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.314 ( 13.449 0.000 13.449) 19.020 7.375 ( 15.397 0.000 15.397) 21.775 9.114 ( -18.618 0.000 -18.618) 26.330 9.698 ( 5.978 0.000 5.978) 8.455 10.141 ( 1.109 -0.000 1.109) 1.569 11.972 ( -23.472 0.000 -23.472) 33.194======================= Grid point 1153 (184/195) =======================q-point: ( 0.56 0.39 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.306 ( 0.000 4.630 22.485) 22.957 6.896 ( -0.000 25.097 13.045) 28.285 8.734 ( -0.000 4.019 -3.668) 5.442 9.440 ( 0.000 15.508 4.166) 16.057 9.666 ( -0.000 9.595 13.242) 16.353 12.224 ( -0.000 -3.506 -39.924) 40.078======================= Grid point 1154 (185/195) =======================q-point: ( 0.61 0.39 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.545 ( 9.822 4.170 19.136) 21.911 7.331 ( -2.885 18.984 13.075) 23.231 8.709 ( -8.783 -0.297 -12.678) 15.426 9.649 ( 4.734 15.753 4.119) 16.957 9.962 ( -7.192 4.763 14.996) 17.300 11.739 ( -3.409 -4.015 -37.274) 37.644======================= Grid point 1155 (186/195) =======================q-point: ( 0.67 0.39 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.621 ( 17.234 4.590 12.403) 21.724 7.664 ( 1.949 3.958 17.704) 18.246 8.653 ( -16.837 0.070 -20.928) 26.860 9.783 ( 7.946 11.386 4.207) 14.508 10.216 ( -4.193 -4.612 11.062) 12.697 11.427 ( -15.872 2.104 -27.533) 31.850======================= Grid point 1156 (187/195) =======================q-point: (-0.28 0.39 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.545 ( 21.540 3.651 5.468) 22.522 7.729 ( 8.470 -14.435 12.885) 21.122 8.662 ( -18.893 4.006 -16.160) 25.183 9.825 ( 9.844 5.443 3.981) 11.932 10.129 ( 5.505 -14.931 -1.406) 15.975 11.594 ( -32.807 9.648 -8.355) 35.202======================= Grid point 1157 (188/195) =======================q-point: (-0.22 0.39 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.342 ( 23.130 1.212 -0.000) 23.162 7.457 ( 11.675 -22.463 -0.000) 25.316 8.786 ( -12.066 0.284 0.000) 12.069 9.768 ( 11.880 0.830 -0.000) 11.909 9.833 ( 6.118 -17.874 -0.000) 18.892 12.091 ( -38.853 8.793 0.000) 39.836======================= Grid point 1172 (189/195) =======================q-point: ( 0.61 0.44 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.769 ( 0.000 8.984 16.077) 18.417 7.123 ( -0.000 24.159 6.487) 25.014 8.585 ( -0.000 -5.381 -7.646) 9.350 9.514 ( 0.000 16.904 2.128) 17.037 10.005 ( -0.000 13.188 15.713) 20.514 11.371 ( -0.000 -6.794 -31.834) 32.551======================= Grid point 1173 (190/195) =======================q-point: ( 0.67 0.44 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.878 ( 20.284 10.153 7.981) 24.046 7.608 ( -20.005 17.895 9.542) 28.486 8.391 ( -1.366 -10.175 -11.543) 15.448 9.713 ( 4.697 17.636 1.405) 18.305 10.374 ( -7.183 2.918 20.804) 22.202 10.959 ( -4.315 -3.198 -29.166) 29.656======================= Grid point 1174 (191/195) =======================q-point: (-0.28 0.44 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.772 ( 23.021 8.009 0.000) 24.374 8.099 ( 4.844 -16.440 -0.000) 17.138 8.168 ( -24.847 14.013 0.000) 28.526 9.834 ( 8.752 14.431 0.000) 16.878 10.405 ( 4.418 -19.533 -0.000) 20.026 11.040 ( -26.137 14.262 0.000) 29.776======================= Grid point 1191 (192/195) =======================q-point: (-0.33 -0.50 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 819Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.977 ( -0.000 13.059 0.000) 13.059 7.199 ( -0.000 23.810 0.000) 23.810 8.473 ( 0.000 -11.245 0.000) 11.245 9.539 ( -0.000 17.421 0.000) 17.421 10.284 ( -0.000 23.791 0.000) 23.791 10.898 ( 0.000 -17.323 0.000) 17.323======================= Grid point 1508 (193/195) =======================q-point: ( 0.67 0.44 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.873 ( 0.000 -0.141 21.340) 21.340 7.659 ( -0.000 21.239 5.697) 21.990 8.426 ( -0.000 -8.526 -17.180) 19.179 9.944 ( 0.000 19.565 3.251) 19.833 10.090 ( -0.000 -5.520 16.125) 17.044 11.248 ( -0.000 -5.041 -32.504) 32.893======================= Grid point 1509 (194/195) =======================q-point: (-0.28 0.44 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 1467Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 7.001 ( 14.422 0.000 14.422) 20.396 7.886 ( 5.823 0.000 5.823) 8.235 8.204 ( -17.369 -0.000 -17.369) 24.564 10.067 ( 9.421 0.000 9.421) 13.324 10.209 ( 0.946 -0.000 0.946) 1.338 10.981 ( -17.020 0.000 -17.020) 24.070======================= Grid point 1528 (195/195) =======================q-point: (-0.28 -0.50 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 2.98e-04 Number of triplets: 819Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 7.189 ( -0.000 4.739 0.000) 4.739 7.725 ( -0.000 20.799 0.000) 20.799 8.155 ( 0.000 -16.036 0.000) 16.036 9.982 ( -0.000 20.173 0.000) 20.173 10.457 ( 0.000 -20.086 0.000) 20.086 10.684 ( -0.000 9.216 -0.000) 9.216=================== 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 3/34992 10.0 2553.616 2553.616 2553.616 0.000 0.000 -0.000 3/34992 20.0 3299.042 3299.042 3299.042 0.000 -0.000 -0.000 3/34992 30.0 1869.935 1869.935 1869.935 0.000 -0.000 -0.000 3/34992 40.0 992.617 992.617 992.617 0.000 0.000 -0.000 3/34992 50.0 527.655 527.655 527.655 0.000 0.000 -0.000 3/34992 60.0 309.093 309.093 309.093 0.000 0.000 -0.000 3/34992 70.0 204.848 204.848 204.848 0.000 -0.000 -0.000 3/34992 80.0 150.402 150.402 150.402 0.000 -0.000 -0.000 3/34992 90.0 118.847 118.847 118.847 0.000 -0.000 -0.000 3/34992 100.0 98.768 98.768 98.768 0.000 -0.000 -0.000 3/34992 110.0 84.977 84.977 84.977 0.000 -0.000 -0.000 3/34992 120.0 74.919 74.919 74.919 0.000 -0.000 -0.000 3/34992 130.0 67.233 67.233 67.233 0.000 -0.000 -0.000 3/34992 140.0 61.146 61.146 61.146 0.000 -0.000 -0.000 3/34992 150.0 56.186 56.186 56.186 0.000 -0.000 -0.000 3/34992 160.0 52.054 52.054 52.054 0.000 -0.000 -0.000 3/34992 170.0 48.548 48.548 48.548 0.000 -0.000 -0.000 3/34992 180.0 45.528 45.528 45.528 0.000 -0.000 -0.000 3/34992 190.0 42.895 42.895 42.895 0.000 -0.000 -0.000 3/34992 200.0 40.574 40.574 40.574 0.000 -0.000 -0.000 3/34992 210.0 38.511 38.511 38.511 0.000 -0.000 -0.000 3/34992 220.0 36.662 36.662 36.662 0.000 -0.000 -0.000 3/34992 230.0 34.994 34.994 34.994 0.000 -0.000 -0.000 3/34992 240.0 33.480 33.480 33.480 0.000 -0.000 -0.000 3/34992 250.0 32.099 32.099 32.099 0.000 -0.000 -0.000 3/34992 260.0 30.834 30.834 30.834 0.000 -0.000 -0.000 3/34992 270.0 29.669 29.669 29.669 0.000 -0.000 -0.000 3/34992 280.0 28.593 28.593 28.593 0.000 -0.000 -0.000 3/34992 290.0 27.595 27.595 27.595 0.000 -0.000 -0.000 3/34992 300.0 26.667 26.667 26.667 0.000 -0.000 -0.000 3/34992 310.0 25.802 25.802 25.802 0.000 -0.000 -0.000 3/34992 320.0 24.993 24.993 24.993 0.000 -0.000 -0.000 3/34992 330.0 24.235 24.235 24.235 0.000 -0.000 -0.000 3/34992 340.0 23.523 23.523 23.523 0.000 -0.000 -0.000 3/34992 350.0 22.852 22.852 22.852 0.000 -0.000 -0.000 3/34992 360.0 22.220 22.220 22.220 0.000 -0.000 -0.000 3/34992 370.0 21.622 21.622 21.622 0.000 -0.000 -0.000 3/34992 380.0 21.057 21.057 21.057 0.000 -0.000 -0.000 3/34992 390.0 20.521 20.521 20.521 0.000 -0.000 -0.000 3/34992 400.0 20.012 20.012 20.012 0.000 -0.000 -0.000 3/34992 410.0 19.528 19.528 19.528 0.000 -0.000 -0.000 3/34992 420.0 19.068 19.068 19.068 0.000 -0.000 -0.000 3/34992 430.0 18.629 18.629 18.629 0.000 -0.000 -0.000 3/34992 440.0 18.210 18.210 18.210 0.000 -0.000 -0.000 3/34992 450.0 17.810 17.810 17.810 0.000 -0.000 -0.000 3/34992 460.0 17.427 17.427 17.427 0.000 -0.000 -0.000 3/34992 470.0 17.061 17.061 17.061 0.000 -0.000 -0.000 3/34992 480.0 16.709 16.709 16.709 0.000 -0.000 -0.000 3/34992 490.0 16.373 16.373 16.373 0.000 -0.000 -0.000 3/34992 500.0 16.049 16.049 16.049 0.000 -0.000 -0.000 3/34992 510.0 15.739 15.739 15.739 0.000 -0.000 -0.000 3/34992 520.0 15.440 15.440 15.440 0.000 -0.000 -0.000 3/34992 530.0 15.153 15.153 15.153 0.000 -0.000 -0.000 3/34992 540.0 14.876 14.876 14.876 0.000 -0.000 -0.000 3/34992 550.0 14.609 14.609 14.609 0.000 -0.000 -0.000 3/34992 560.0 14.352 14.352 14.352 0.000 -0.000 -0.000 3/34992 570.0 14.103 14.103 14.103 0.000 -0.000 -0.000 3/34992 580.0 13.863 13.863 13.863 0.000 -0.000 -0.000 3/34992 590.0 13.632 13.632 13.632 0.000 -0.000 -0.000 3/34992 600.0 13.408 13.408 13.408 0.000 -0.000 -0.000 3/34992 610.0 13.191 13.191 13.191 0.000 -0.000 -0.000 3/34992 620.0 12.981 12.981 12.981 0.000 -0.000 -0.000 3/34992 630.0 12.778 12.778 12.778 0.000 -0.000 -0.000 3/34992 640.0 12.581 12.581 12.581 0.000 -0.000 -0.000 3/34992 650.0 12.390 12.390 12.390 0.000 -0.000 -0.000 3/34992 660.0 12.205 12.205 12.205 0.000 -0.000 -0.000 3/34992 670.0 12.025 12.025 12.025 0.000 -0.000 -0.000 3/34992 680.0 11.851 11.851 11.851 0.000 -0.000 -0.000 3/34992 690.0 11.682 11.682 11.682 0.000 -0.000 -0.000 3/34992 700.0 11.517 11.517 11.517 0.000 -0.000 -0.000 3/34992 710.0 11.357 11.357 11.357 0.000 -0.000 -0.000 3/34992 720.0 11.202 11.202 11.202 0.000 -0.000 -0.000 3/34992 730.0 11.050 11.050 11.050 0.000 -0.000 -0.000 3/34992 740.0 10.903 10.903 10.903 0.000 -0.000 -0.000 3/34992 750.0 10.759 10.759 10.759 0.000 -0.000 -0.000 3/34992 760.0 10.620 10.620 10.620 0.000 -0.000 -0.000 3/34992 770.0 10.484 10.484 10.484 0.000 -0.000 -0.000 3/34992 780.0 10.351 10.351 10.351 0.000 -0.000 -0.000 3/34992 790.0 10.222 10.222 10.222 0.000 -0.000 -0.000 3/34992 800.0 10.096 10.096 10.096 0.000 -0.000 -0.000 3/34992 810.0 9.973 9.973 9.973 0.000 -0.000 -0.000 3/34992 820.0 9.853 9.853 9.853 0.000 -0.000 -0.000 3/34992 830.0 9.736 9.736 9.736 0.000 -0.000 -0.000 3/34992 840.0 9.621 9.621 9.621 0.000 -0.000 -0.000 3/34992 850.0 9.510 9.510 9.510 0.000 -0.000 -0.000 3/34992 860.0 9.400 9.400 9.400 0.000 -0.000 -0.000 3/34992 870.0 9.294 9.294 9.294 0.000 -0.000 -0.000 3/34992 880.0 9.189 9.189 9.189 0.000 -0.000 -0.000 3/34992 890.0 9.088 9.088 9.088 0.000 -0.000 -0.000 3/34992 900.0 8.988 8.988 8.988 0.000 -0.000 -0.000 3/34992 910.0 8.890 8.890 8.890 0.000 -0.000 -0.000 3/34992 920.0 8.795 8.795 8.795 0.000 -0.000 -0.000 3/34992 930.0 8.702 8.702 8.702 0.000 -0.000 -0.000 3/34992 940.0 8.610 8.610 8.610 0.000 -0.000 -0.000 3/34992 950.0 8.521 8.521 8.521 0.000 -0.000 -0.000 3/34992 960.0 8.433 8.433 8.433 0.000 -0.000 -0.000 3/34992 970.0 8.347 8.347 8.347 0.000 -0.000 -0.000 3/34992 980.0 8.263 8.263 8.263 0.000 -0.000 -0.000 3/34992 990.0 8.180 8.180 8.180 0.000 -0.000 -0.000 3/34992 1000.0 8.100 8.100 8.100 0.000 -0.000 -0.000 3/34992Thermal conductivity related properties were written into "kappa-m181818.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 19:12:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|