# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/bfce33f7-7066-42b8-899b-3ea0d68c98fb/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 Th2SN2 / P-3m1 (164) / materials id 7769](https://mdr.nims.go.jp/datasets/ac7fb734-c43a-4b1d-b783-05d62be3d919) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 22:32:19]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)Number of symmetry operations in supercell: 216------------------------------ primitive cell ------------------------------Lattice vectors: a 3.986485481083483 0.000000000000000 0.000000000000000 b -1.993242740541742 3.452397698436126 0.000000000000000 c 0.000000000000000 0.000000000000000 6.846702830000000Atomic positions (fractional): *1 N 0.33333333333333 0.66666666666667 0.36841509294141 14.007 2 N 0.66666666666667 0.33333333333333 0.63158490705859 14.007 *3 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 *4 Th 0.66666666666667 0.33333333333333 0.28667153829801 232.038 5 Th 0.33333333333333 0.66666666666667 0.71332846170200 232.038-------------------------------- unit cell ---------------------------------Lattice vectors: a 3.986485481083483 0.000000000000000 0.000000000000000 b -1.993242740541742 3.452397698436126 0.000000000000000 c 0.000000000000000 0.000000000000000 6.846702830000000Atomic positions (fractional): *1 N 0.33333333333333 0.66666666666667 0.36841509294141 14.007 > 1 2 N 0.66666666666667 0.33333333333333 0.63158490705859 14.007 > 2 *3 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 3 *4 Th 0.66666666666667 0.33333333333333 0.28667153829801 232.038 > 4 5 Th 0.33333333333333 0.66666666666667 0.71332846170200 232.038 > 5-------------------------------- super cell --------------------------------Lattice vectors: a 11.959456443250449 0.000000000000000 0.000000000000000 b -5.979728221625226 10.357193095308379 0.000000000000000 c 0.000000000000000 0.000000000000000 13.693405660000000Atomic positions (fractional): *1 N 0.11111111111111 0.22222222222222 0.18420754647071 14.007 > 1 2 N 0.44444444444444 0.22222222222222 0.18420754647071 14.007 > 1 3 N 0.77777777777778 0.22222222222222 0.18420754647071 14.007 > 1 4 N 0.11111111111111 0.55555555555556 0.18420754647071 14.007 > 1 5 N 0.44444444444444 0.55555555555556 0.18420754647071 14.007 > 1 6 N 0.77777777777778 0.55555555555556 0.18420754647071 14.007 > 1 7 N 0.11111111111111 0.88888888888889 0.18420754647071 14.007 > 1 8 N 0.44444444444444 0.88888888888889 0.18420754647071 14.007 > 1 9 N 0.77777777777778 0.88888888888889 0.18420754647071 14.007 > 1 10 N 0.11111111111111 0.22222222222222 0.68420754647071 14.007 > 1 11 N 0.44444444444444 0.22222222222222 0.68420754647071 14.007 > 1 12 N 0.77777777777778 0.22222222222222 0.68420754647071 14.007 > 1 13 N 0.11111111111111 0.55555555555556 0.68420754647071 14.007 > 1 14 N 0.44444444444444 0.55555555555556 0.68420754647071 14.007 > 1 15 N 0.77777777777778 0.55555555555556 0.68420754647071 14.007 > 1 16 N 0.11111111111111 0.88888888888889 0.68420754647071 14.007 > 1 17 N 0.44444444444444 0.88888888888889 0.68420754647071 14.007 > 1 18 N 0.77777777777778 0.88888888888889 0.68420754647071 14.007 > 1 19 N 0.22222222222222 0.11111111111111 0.31579245352929 14.007 > 2 20 N 0.55555555555556 0.11111111111111 0.31579245352929 14.007 > 2 21 N 0.88888888888889 0.11111111111111 0.31579245352929 14.007 > 2 22 N 0.22222222222222 0.44444444444444 0.31579245352929 14.007 > 2 23 N 0.55555555555556 0.44444444444444 0.31579245352929 14.007 > 2 24 N 0.88888888888889 0.44444444444444 0.31579245352929 14.007 > 2 25 N 0.22222222222222 0.77777777777778 0.31579245352929 14.007 > 2 26 N 0.55555555555556 0.77777777777778 0.31579245352929 14.007 > 2 27 N 0.88888888888889 0.77777777777778 0.31579245352929 14.007 > 2 28 N 0.22222222222222 0.11111111111111 0.81579245352929 14.007 > 2 29 N 0.55555555555556 0.11111111111111 0.81579245352929 14.007 > 2 30 N 0.88888888888889 0.11111111111111 0.81579245352929 14.007 > 2 31 N 0.22222222222222 0.44444444444444 0.81579245352929 14.007 > 2 32 N 0.55555555555556 0.44444444444444 0.81579245352929 14.007 > 2 33 N 0.88888888888889 0.44444444444444 0.81579245352929 14.007 > 2 34 N 0.22222222222222 0.77777777777778 0.81579245352929 14.007 > 2 35 N 0.55555555555556 0.77777777777778 0.81579245352929 14.007 > 2 36 N 0.88888888888889 0.77777777777778 0.81579245352929 14.007 > 2 *37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 3 38 S 0.33333333333333 0.00000000000000 0.00000000000000 32.065 > 3 39 S 0.66666666666667 0.00000000000000 0.00000000000000 32.065 > 3 40 S 0.00000000000000 0.33333333333333 0.00000000000000 32.065 > 3 41 S 0.33333333333333 0.33333333333333 0.00000000000000 32.065 > 3 42 S 0.66666666666667 0.33333333333333 0.00000000000000 32.065 > 3 43 S 0.00000000000000 0.66666666666667 0.00000000000000 32.065 > 3 44 S 0.33333333333333 0.66666666666667 0.00000000000000 32.065 > 3 45 S 0.66666666666667 0.66666666666667 0.00000000000000 32.065 > 3 46 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 3 47 S 0.33333333333333 0.00000000000000 0.50000000000000 32.065 > 3 48 S 0.66666666666667 0.00000000000000 0.50000000000000 32.065 > 3 49 S 0.00000000000000 0.33333333333333 0.50000000000000 32.065 > 3 50 S 0.33333333333333 0.33333333333333 0.50000000000000 32.065 > 3 51 S 0.66666666666667 0.33333333333333 0.50000000000000 32.065 > 3 52 S 0.00000000000000 0.66666666666667 0.50000000000000 32.065 > 3 53 S 0.33333333333333 0.66666666666667 0.50000000000000 32.065 > 3 54 S 0.66666666666667 0.66666666666667 0.50000000000000 32.065 > 3 *55 Th 0.22222222222222 0.11111111111111 0.14333576914900 232.038 > 4 56 Th 0.55555555555556 0.11111111111111 0.14333576914900 232.038 > 4 57 Th 0.88888888888889 0.11111111111111 0.14333576914900 232.038 > 4 58 Th 0.22222222222222 0.44444444444444 0.14333576914900 232.038 > 4 59 Th 0.55555555555556 0.44444444444444 0.14333576914900 232.038 > 4 60 Th 0.88888888888889 0.44444444444444 0.14333576914900 232.038 > 4 61 Th 0.22222222222222 0.77777777777778 0.14333576914900 232.038 > 4 62 Th 0.55555555555556 0.77777777777778 0.14333576914900 232.038 > 4 63 Th 0.88888888888889 0.77777777777778 0.14333576914900 232.038 > 4 64 Th 0.22222222222222 0.11111111111111 0.64333576914900 232.038 > 4 65 Th 0.55555555555556 0.11111111111111 0.64333576914900 232.038 > 4 66 Th 0.88888888888889 0.11111111111111 0.64333576914900 232.038 > 4 67 Th 0.22222222222222 0.44444444444444 0.64333576914900 232.038 > 4 68 Th 0.55555555555556 0.44444444444444 0.64333576914900 232.038 > 4 69 Th 0.88888888888889 0.44444444444444 0.64333576914900 232.038 > 4 70 Th 0.22222222222222 0.77777777777778 0.64333576914900 232.038 > 4 71 Th 0.55555555555556 0.77777777777778 0.64333576914900 232.038 > 4 72 Th 0.88888888888889 0.77777777777778 0.64333576914900 232.038 > 4 73 Th 0.11111111111111 0.22222222222222 0.35666423085100 232.038 > 5 74 Th 0.44444444444444 0.22222222222222 0.35666423085100 232.038 > 5 75 Th 0.77777777777778 0.22222222222222 0.35666423085100 232.038 > 5 76 Th 0.11111111111111 0.55555555555556 0.35666423085100 232.038 > 5 77 Th 0.44444444444444 0.55555555555556 0.35666423085100 232.038 > 5 78 Th 0.77777777777778 0.55555555555556 0.35666423085100 232.038 > 5 79 Th 0.11111111111111 0.88888888888889 0.35666423085100 232.038 > 5 80 Th 0.44444444444444 0.88888888888889 0.35666423085100 232.038 > 5 81 Th 0.77777777777778 0.88888888888889 0.35666423085100 232.038 > 5 82 Th 0.11111111111111 0.22222222222222 0.85666423085100 232.038 > 5 83 Th 0.44444444444444 0.22222222222222 0.85666423085100 232.038 > 5 84 Th 0.77777777777778 0.22222222222222 0.85666423085100 232.038 > 5 85 Th 0.11111111111111 0.55555555555556 0.85666423085100 232.038 > 5 86 Th 0.44444444444444 0.55555555555556 0.85666423085100 232.038 > 5 87 Th 0.77777777777778 0.55555555555556 0.85666423085100 232.038 > 5 88 Th 0.11111111111111 0.88888888888889 0.85666423085100 232.038 > 5 89 Th 0.44444444444444 0.88888888888889 0.85666423085100 232.038 > 5 90 Th 0.77777777777778 0.88888888888889 0.85666423085100 232.038 > 5----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 7.9835628 0.0000000 0.0000000 0.0000000 7.9835628 0.0000000 0.0000000 0.0000000 7.9045416-------------------------- Born effective charges -------------------------- 1 N -4.1109466 -0.0000000 0.0000000 0.0000000 -4.1109466 0.0000000 0.0000000 0.0000000 -3.4595986 2 N -4.1109466 -0.0000000 0.0000000 0.0000000 -4.1109466 0.0000000 0.0000000 0.0000000 -3.4595986 3 S -2.3592369 0.0000000 0.0000000 -0.0000000 -2.3592369 0.0000000 0.0000000 0.0000000 -3.1883451 4 Th 5.2905651 0.0000000 0.0000000 -0.0000000 5.2905651 0.0000000 0.0000000 0.0000000 5.0537711 5 Th 5.2905651 0.0000000 0.0000000 -0.0000000 5.2905651 0.0000000 0.0000000 0.0000000 5.0537711----------------------------------------------------------------------------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: 270/270Permutation basis: 2400/2400Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 224Number of blocks in projector: 224Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 102Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 66Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 56Use standard eigh solver.Tree of FC basis block matrices:- (224, 218), data: False|-- (56, 53), data: True|-- (66, 66), data: True|-- (102, 99), data: True-----Solver_atoms: 1 -- 90 / 90Time (Solver_compr_matrix_reshape): 0.005Solver_block: 80 / 80 - Time: 0.092Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.098--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 270/270Permutation basis: 2400/2400Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 224Number of blocks in projector: 224Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 102Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 66Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 56Use standard eigh solver.Tree of FC basis block matrices:- (224, 218), data: False|-- (56, 53), data: True|-- (66, 66), data: True|-- (102, 99), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 22:32:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 22:32:22]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [3 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.986485481083483 0.000000000000000 0.000000000000000 b -1.993242740541742 3.452397698436126 0.000000000000000 c 0.000000000000000 0.000000000000000 6.846702830000000Atomic positions (fractional): 1 N 0.33333333333333 0.66666666666667 0.36841509294141 14.007 2 N 0.66666666666667 0.33333333333333 0.63158490705859 14.007 3 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 4 Th 0.66666666666667 0.33333333333333 0.28667153829801 232.038 5 Th 0.33333333333333 0.66666666666667 0.71332846170200 232.038-------------------------------- supercell ---------------------------------Lattice vectors: a 11.959456443250449 0.000000000000000 0.000000000000000 b -5.979728221625226 10.357193095308379 0.000000000000000 c 0.000000000000000 0.000000000000000 13.693405660000000Atomic positions (fractional): 1 N 0.11111111111111 0.22222222222222 0.18420754647071 14.007 > 1 2 N 0.44444444444444 0.22222222222222 0.18420754647071 14.007 > 1 3 N 0.77777777777778 0.22222222222222 0.18420754647071 14.007 > 1 4 N 0.11111111111111 0.55555555555556 0.18420754647071 14.007 > 1 5 N 0.44444444444444 0.55555555555556 0.18420754647071 14.007 > 1 6 N 0.77777777777778 0.55555555555556 0.18420754647071 14.007 > 1 7 N 0.11111111111111 0.88888888888889 0.18420754647071 14.007 > 1 8 N 0.44444444444444 0.88888888888889 0.18420754647071 14.007 > 1 9 N 0.77777777777778 0.88888888888889 0.18420754647071 14.007 > 1 10 N 0.11111111111111 0.22222222222222 0.68420754647071 14.007 > 1 11 N 0.44444444444444 0.22222222222222 0.68420754647071 14.007 > 1 12 N 0.77777777777778 0.22222222222222 0.68420754647071 14.007 > 1 13 N 0.11111111111111 0.55555555555556 0.68420754647071 14.007 > 1 14 N 0.44444444444444 0.55555555555556 0.68420754647071 14.007 > 1 15 N 0.77777777777778 0.55555555555556 0.68420754647071 14.007 > 1 16 N 0.11111111111111 0.88888888888889 0.68420754647071 14.007 > 1 17 N 0.44444444444444 0.88888888888889 0.68420754647071 14.007 > 1 18 N 0.77777777777778 0.88888888888889 0.68420754647071 14.007 > 1 19 N 0.22222222222222 0.11111111111111 0.31579245352929 14.007 > 19 20 N 0.55555555555556 0.11111111111111 0.31579245352929 14.007 > 19 21 N 0.88888888888889 0.11111111111111 0.31579245352929 14.007 > 19 22 N 0.22222222222222 0.44444444444444 0.31579245352929 14.007 > 19 23 N 0.55555555555556 0.44444444444444 0.31579245352929 14.007 > 19 24 N 0.88888888888889 0.44444444444444 0.31579245352929 14.007 > 19 25 N 0.22222222222222 0.77777777777778 0.31579245352929 14.007 > 19 26 N 0.55555555555556 0.77777777777778 0.31579245352929 14.007 > 19 27 N 0.88888888888889 0.77777777777778 0.31579245352929 14.007 > 19 28 N 0.22222222222222 0.11111111111111 0.81579245352929 14.007 > 19 29 N 0.55555555555556 0.11111111111111 0.81579245352929 14.007 > 19 30 N 0.88888888888889 0.11111111111111 0.81579245352929 14.007 > 19 31 N 0.22222222222222 0.44444444444444 0.81579245352929 14.007 > 19 32 N 0.55555555555556 0.44444444444444 0.81579245352929 14.007 > 19 33 N 0.88888888888889 0.44444444444444 0.81579245352929 14.007 > 19 34 N 0.22222222222222 0.77777777777778 0.81579245352929 14.007 > 19 35 N 0.55555555555556 0.77777777777778 0.81579245352929 14.007 > 19 36 N 0.88888888888889 0.77777777777778 0.81579245352929 14.007 > 19 37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 37 38 S 0.33333333333333 0.00000000000000 0.00000000000000 32.065 > 37 39 S 0.66666666666667 0.00000000000000 0.00000000000000 32.065 > 37 40 S 0.00000000000000 0.33333333333333 0.00000000000000 32.065 > 37 41 S 0.33333333333333 0.33333333333333 0.00000000000000 32.065 > 37 42 S 0.66666666666667 0.33333333333333 0.00000000000000 32.065 > 37 43 S 0.00000000000000 0.66666666666667 0.00000000000000 32.065 > 37 44 S 0.33333333333333 0.66666666666667 0.00000000000000 32.065 > 37 45 S 0.66666666666667 0.66666666666667 0.00000000000000 32.065 > 37 46 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 37 47 S 0.33333333333333 0.00000000000000 0.50000000000000 32.065 > 37 48 S 0.66666666666667 0.00000000000000 0.50000000000000 32.065 > 37 49 S 0.00000000000000 0.33333333333333 0.50000000000000 32.065 > 37 50 S 0.33333333333333 0.33333333333333 0.50000000000000 32.065 > 37 51 S 0.66666666666667 0.33333333333333 0.50000000000000 32.065 > 37 52 S 0.00000000000000 0.66666666666667 0.50000000000000 32.065 > 37 53 S 0.33333333333333 0.66666666666667 0.50000000000000 32.065 > 37 54 S 0.66666666666667 0.66666666666667 0.50000000000000 32.065 > 37 55 Th 0.22222222222222 0.11111111111111 0.14333576914900 232.038 > 55 56 Th 0.55555555555556 0.11111111111111 0.14333576914900 232.038 > 55 57 Th 0.88888888888889 0.11111111111111 0.14333576914900 232.038 > 55 58 Th 0.22222222222222 0.44444444444444 0.14333576914900 232.038 > 55 59 Th 0.55555555555556 0.44444444444444 0.14333576914900 232.038 > 55 60 Th 0.88888888888889 0.44444444444444 0.14333576914900 232.038 > 55 61 Th 0.22222222222222 0.77777777777778 0.14333576914900 232.038 > 55 62 Th 0.55555555555556 0.77777777777778 0.14333576914900 232.038 > 55 63 Th 0.88888888888889 0.77777777777778 0.14333576914900 232.038 > 55 64 Th 0.22222222222222 0.11111111111111 0.64333576914900 232.038 > 55 65 Th 0.55555555555556 0.11111111111111 0.64333576914900 232.038 > 55 66 Th 0.88888888888889 0.11111111111111 0.64333576914900 232.038 > 55 67 Th 0.22222222222222 0.44444444444444 0.64333576914900 232.038 > 55 68 Th 0.55555555555556 0.44444444444444 0.64333576914900 232.038 > 55 69 Th 0.88888888888889 0.44444444444444 0.64333576914900 232.038 > 55 70 Th 0.22222222222222 0.77777777777778 0.64333576914900 232.038 > 55 71 Th 0.55555555555556 0.77777777777778 0.64333576914900 232.038 > 55 72 Th 0.88888888888889 0.77777777777778 0.64333576914900 232.038 > 55 73 Th 0.11111111111111 0.22222222222222 0.35666423085100 232.038 > 73 74 Th 0.44444444444444 0.22222222222222 0.35666423085100 232.038 > 73 75 Th 0.77777777777778 0.22222222222222 0.35666423085100 232.038 > 73 76 Th 0.11111111111111 0.55555555555556 0.35666423085100 232.038 > 73 77 Th 0.44444444444444 0.55555555555556 0.35666423085100 232.038 > 73 78 Th 0.77777777777778 0.55555555555556 0.35666423085100 232.038 > 73 79 Th 0.11111111111111 0.88888888888889 0.35666423085100 232.038 > 73 80 Th 0.44444444444444 0.88888888888889 0.35666423085100 232.038 > 73 81 Th 0.77777777777778 0.88888888888889 0.35666423085100 232.038 > 73 82 Th 0.11111111111111 0.22222222222222 0.85666423085100 232.038 > 73 83 Th 0.44444444444444 0.22222222222222 0.85666423085100 232.038 > 73 84 Th 0.77777777777778 0.22222222222222 0.85666423085100 232.038 > 73 85 Th 0.11111111111111 0.55555555555556 0.85666423085100 232.038 > 73 86 Th 0.44444444444444 0.55555555555556 0.85666423085100 232.038 > 73 87 Th 0.77777777777778 0.55555555555556 0.85666423085100 232.038 > 73 88 Th 0.11111111111111 0.88888888888889 0.85666423085100 232.038 > 73 89 Th 0.44444444444444 0.88888888888889 0.85666423085100 232.038 > 73 90 Th 0.77777777777778 0.88888888888889 0.85666423085100 232.038 > 73----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 7.9835628 0.0000000 0.0000000 0.0000000 7.9835628 0.0000000 0.0000000 0.0000000 7.9045416-------------------------- Born effective charges -------------------------- 1 N -4.1109466 -0.0000000 0.0000000 0.0000000 -4.1109466 0.0000000 0.0000000 0.0000000 -3.4595986 2 N -4.1109466 -0.0000000 0.0000000 0.0000000 -4.1109466 0.0000000 0.0000000 0.0000000 -3.4595986 3 S -2.3592369 0.0000000 0.0000000 -0.0000000 -2.3592369 0.0000000 0.0000000 0.0000000 -3.1883451 4 Th 5.2905651 0.0000000 0.0000000 -0.0000000 5.2905651 0.0000000 0.0000000 0.0000000 5.0537711 5 Th 5.2905651 0.0000000 0.0000000 -0.0000000 5.2905651 0.0000000 0.0000000 0.0000000 5.0537711----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 37, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 55, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 22:32:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 22:32:27]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [3 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.986485481083483 0.000000000000000 0.000000000000000 b -1.993242740541742 3.452397698436126 0.000000000000000 c 0.000000000000000 0.000000000000000 6.846702830000000Atomic positions (fractional): 1 N 0.33333333333333 0.66666666666667 0.36841509294141 14.007 2 N 0.66666666666667 0.33333333333333 0.63158490705859 14.007 3 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 4 Th 0.66666666666667 0.33333333333333 0.28667153829801 232.038 5 Th 0.33333333333333 0.66666666666667 0.71332846170200 232.038-------------------------------- supercell ---------------------------------Lattice vectors: a 11.959456443250449 0.000000000000000 0.000000000000000 b -5.979728221625226 10.357193095308379 0.000000000000000 c 0.000000000000000 0.000000000000000 13.693405660000000Atomic positions (fractional): 1 N 0.11111111111111 0.22222222222222 0.18420754647071 14.007 > 1 2 N 0.44444444444444 0.22222222222222 0.18420754647071 14.007 > 1 3 N 0.77777777777778 0.22222222222222 0.18420754647071 14.007 > 1 4 N 0.11111111111111 0.55555555555556 0.18420754647071 14.007 > 1 5 N 0.44444444444444 0.55555555555556 0.18420754647071 14.007 > 1 6 N 0.77777777777778 0.55555555555556 0.18420754647071 14.007 > 1 7 N 0.11111111111111 0.88888888888889 0.18420754647071 14.007 > 1 8 N 0.44444444444444 0.88888888888889 0.18420754647071 14.007 > 1 9 N 0.77777777777778 0.88888888888889 0.18420754647071 14.007 > 1 10 N 0.11111111111111 0.22222222222222 0.68420754647071 14.007 > 1 11 N 0.44444444444444 0.22222222222222 0.68420754647071 14.007 > 1 12 N 0.77777777777778 0.22222222222222 0.68420754647071 14.007 > 1 13 N 0.11111111111111 0.55555555555556 0.68420754647071 14.007 > 1 14 N 0.44444444444444 0.55555555555556 0.68420754647071 14.007 > 1 15 N 0.77777777777778 0.55555555555556 0.68420754647071 14.007 > 1 16 N 0.11111111111111 0.88888888888889 0.68420754647071 14.007 > 1 17 N 0.44444444444444 0.88888888888889 0.68420754647071 14.007 > 1 18 N 0.77777777777778 0.88888888888889 0.68420754647071 14.007 > 1 19 N 0.22222222222222 0.11111111111111 0.31579245352929 14.007 > 19 20 N 0.55555555555556 0.11111111111111 0.31579245352929 14.007 > 19 21 N 0.88888888888889 0.11111111111111 0.31579245352929 14.007 > 19 22 N 0.22222222222222 0.44444444444444 0.31579245352929 14.007 > 19 23 N 0.55555555555556 0.44444444444444 0.31579245352929 14.007 > 19 24 N 0.88888888888889 0.44444444444444 0.31579245352929 14.007 > 19 25 N 0.22222222222222 0.77777777777778 0.31579245352929 14.007 > 19 26 N 0.55555555555556 0.77777777777778 0.31579245352929 14.007 > 19 27 N 0.88888888888889 0.77777777777778 0.31579245352929 14.007 > 19 28 N 0.22222222222222 0.11111111111111 0.81579245352929 14.007 > 19 29 N 0.55555555555556 0.11111111111111 0.81579245352929 14.007 > 19 30 N 0.88888888888889 0.11111111111111 0.81579245352929 14.007 > 19 31 N 0.22222222222222 0.44444444444444 0.81579245352929 14.007 > 19 32 N 0.55555555555556 0.44444444444444 0.81579245352929 14.007 > 19 33 N 0.88888888888889 0.44444444444444 0.81579245352929 14.007 > 19 34 N 0.22222222222222 0.77777777777778 0.81579245352929 14.007 > 19 35 N 0.55555555555556 0.77777777777778 0.81579245352929 14.007 > 19 36 N 0.88888888888889 0.77777777777778 0.81579245352929 14.007 > 19 37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 37 38 S 0.33333333333333 0.00000000000000 0.00000000000000 32.065 > 37 39 S 0.66666666666667 0.00000000000000 0.00000000000000 32.065 > 37 40 S 0.00000000000000 0.33333333333333 0.00000000000000 32.065 > 37 41 S 0.33333333333333 0.33333333333333 0.00000000000000 32.065 > 37 42 S 0.66666666666667 0.33333333333333 0.00000000000000 32.065 > 37 43 S 0.00000000000000 0.66666666666667 0.00000000000000 32.065 > 37 44 S 0.33333333333333 0.66666666666667 0.00000000000000 32.065 > 37 45 S 0.66666666666667 0.66666666666667 0.00000000000000 32.065 > 37 46 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 37 47 S 0.33333333333333 0.00000000000000 0.50000000000000 32.065 > 37 48 S 0.66666666666667 0.00000000000000 0.50000000000000 32.065 > 37 49 S 0.00000000000000 0.33333333333333 0.50000000000000 32.065 > 37 50 S 0.33333333333333 0.33333333333333 0.50000000000000 32.065 > 37 51 S 0.66666666666667 0.33333333333333 0.50000000000000 32.065 > 37 52 S 0.00000000000000 0.66666666666667 0.50000000000000 32.065 > 37 53 S 0.33333333333333 0.66666666666667 0.50000000000000 32.065 > 37 54 S 0.66666666666667 0.66666666666667 0.50000000000000 32.065 > 37 55 Th 0.22222222222222 0.11111111111111 0.14333576914900 232.038 > 55 56 Th 0.55555555555556 0.11111111111111 0.14333576914900 232.038 > 55 57 Th 0.88888888888889 0.11111111111111 0.14333576914900 232.038 > 55 58 Th 0.22222222222222 0.44444444444444 0.14333576914900 232.038 > 55 59 Th 0.55555555555556 0.44444444444444 0.14333576914900 232.038 > 55 60 Th 0.88888888888889 0.44444444444444 0.14333576914900 232.038 > 55 61 Th 0.22222222222222 0.77777777777778 0.14333576914900 232.038 > 55 62 Th 0.55555555555556 0.77777777777778 0.14333576914900 232.038 > 55 63 Th 0.88888888888889 0.77777777777778 0.14333576914900 232.038 > 55 64 Th 0.22222222222222 0.11111111111111 0.64333576914900 232.038 > 55 65 Th 0.55555555555556 0.11111111111111 0.64333576914900 232.038 > 55 66 Th 0.88888888888889 0.11111111111111 0.64333576914900 232.038 > 55 67 Th 0.22222222222222 0.44444444444444 0.64333576914900 232.038 > 55 68 Th 0.55555555555556 0.44444444444444 0.64333576914900 232.038 > 55 69 Th 0.88888888888889 0.44444444444444 0.64333576914900 232.038 > 55 70 Th 0.22222222222222 0.77777777777778 0.64333576914900 232.038 > 55 71 Th 0.55555555555556 0.77777777777778 0.64333576914900 232.038 > 55 72 Th 0.88888888888889 0.77777777777778 0.64333576914900 232.038 > 55 73 Th 0.11111111111111 0.22222222222222 0.35666423085100 232.038 > 73 74 Th 0.44444444444444 0.22222222222222 0.35666423085100 232.038 > 73 75 Th 0.77777777777778 0.22222222222222 0.35666423085100 232.038 > 73 76 Th 0.11111111111111 0.55555555555556 0.35666423085100 232.038 > 73 77 Th 0.44444444444444 0.55555555555556 0.35666423085100 232.038 > 73 78 Th 0.77777777777778 0.55555555555556 0.35666423085100 232.038 > 73 79 Th 0.11111111111111 0.88888888888889 0.35666423085100 232.038 > 73 80 Th 0.44444444444444 0.88888888888889 0.35666423085100 232.038 > 73 81 Th 0.77777777777778 0.88888888888889 0.35666423085100 232.038 > 73 82 Th 0.11111111111111 0.22222222222222 0.85666423085100 232.038 > 73 83 Th 0.44444444444444 0.22222222222222 0.85666423085100 232.038 > 73 84 Th 0.77777777777778 0.22222222222222 0.85666423085100 232.038 > 73 85 Th 0.11111111111111 0.55555555555556 0.85666423085100 232.038 > 73 86 Th 0.44444444444444 0.55555555555556 0.85666423085100 232.038 > 73 87 Th 0.77777777777778 0.55555555555556 0.85666423085100 232.038 > 73 88 Th 0.11111111111111 0.88888888888889 0.85666423085100 232.038 > 73 89 Th 0.44444444444444 0.88888888888889 0.85666423085100 232.038 > 73 90 Th 0.77777777777778 0.88888888888889 0.85666423085100 232.038 > 73----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 7.9835628 0.0000000 0.0000000 0.0000000 7.9835628 0.0000000 0.0000000 0.0000000 7.9045416-------------------------- Born effective charges -------------------------- 1 N -4.1109466 -0.0000000 0.0000000 0.0000000 -4.1109466 0.0000000 0.0000000 0.0000000 -3.4595986 2 N -4.1109466 -0.0000000 0.0000000 0.0000000 -4.1109466 0.0000000 0.0000000 0.0000000 -3.4595986 3 S -2.3592369 0.0000000 0.0000000 -0.0000000 -2.3592369 0.0000000 0.0000000 0.0000000 -3.1883451 4 Th 5.2905651 0.0000000 0.0000000 -0.0000000 5.2905651 0.0000000 0.0000000 0.0000000 5.0537711 5 Th 5.2905651 0.0000000 0.0000000 -0.0000000 5.2905651 0.0000000 0.0000000 0.0000000 5.0537711----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz)Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 14 14 7 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.91, Number of G-points: 301, Lambda: 0.27Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/144) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 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 3.017 ( 0.000 0.000 0.000) 0.000 3.017 ( 0.000 0.000 0.000) 0.000 5.294 ( 0.000 0.000 0.000) 0.000 5.839 ( 0.000 0.000 0.000) 0.000 5.839 ( 0.000 0.000 0.000) 0.000 6.501 ( 0.000 0.000 0.000) 0.000 11.309 ( 0.000 0.000 0.000) 0.000 11.309 ( 0.000 0.000 0.000) 0.000 13.434 ( 0.000 0.000 0.000) 0.000 13.434 ( 0.000 0.000 0.000) 0.000 14.464 ( 0.000 0.000 0.000) 0.000 14.918 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/144) =======================q-point: ( 0.07 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.446 ( 18.862 10.890 -6.185) 22.641 0.610 ( 25.126 14.507 -4.056) 29.295 1.023 ( 42.204 24.366 4.551) 48.945 3.032 ( 1.308 0.755 0.382) 1.558 3.150 ( 10.755 6.210 -0.226) 12.421 5.255 ( -3.264 -1.884 0.103) 3.770 5.848 ( 0.817 0.472 0.129) 0.952 6.504 ( 0.188 0.109 3.578) 3.585 6.533 ( 0.787 0.454 -2.695) 2.845 11.292 ( -1.576 -0.910 0.779) 1.980 13.064 ( -25.423 -14.678 -0.794) 29.367 13.404 ( -2.417 -1.396 -0.593) 2.854 14.352 ( -9.130 -5.271 2.778) 10.902 15.236 ( 21.158 12.215 10.485) 26.586 16.948 ( 3.701 2.137 -11.619) 12.380======================= Grid point 2 (3/144) =======================q-point: ( 0.14 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.903 ( 19.410 11.206 -5.391) 23.052 1.193 ( 23.590 13.620 -3.443) 27.457 1.999 ( 39.018 22.527 2.021) 45.100 3.083 ( 3.010 1.738 0.878) 3.585 3.500 ( 17.839 10.300 0.060) 20.599 5.145 ( -5.656 -3.266 0.836) 6.585 5.877 ( 1.606 0.927 0.242) 1.870 6.511 ( 0.477 0.275 3.102) 3.151 6.556 ( 0.959 0.554 -1.083) 1.549 11.220 ( -4.848 -2.799 1.330) 5.753 12.408 ( -27.498 -15.876 1.424) 31.784 13.335 ( -2.834 -1.636 -1.063) 3.441 14.047 ( -15.920 -9.191 5.343) 19.143 15.748 ( 20.030 11.565 13.017) 26.540 17.066 ( 5.915 3.415 -18.473) 19.695======================= Grid point 3 (4/144) =======================q-point: ( 0.21 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.368 ( 19.303 11.145 -4.487) 22.736 1.734 ( 21.634 12.490 -2.652) 25.121 2.859 ( 32.184 18.582 -2.523) 37.249 3.175 ( 4.691 2.709 1.460) 5.610 3.966 ( 20.443 11.803 1.278) 23.640 5.000 ( -6.003 -3.466 2.796) 7.474 5.924 ( 2.215 1.279 0.329) 2.578 6.527 ( 0.839 0.485 1.992) 2.215 6.573 ( 0.412 0.238 1.335) 1.418 11.038 ( -10.709 -6.183 1.366) 12.441 11.805 ( -22.318 -12.886 3.333) 25.986 13.296 ( 0.042 0.025 -1.167) 1.168 13.612 ( -20.139 -11.627 4.846) 23.754 16.159 ( 14.219 8.210 12.425) 20.590 17.217 ( 6.364 3.674 -19.464) 20.805======================= Grid point 4 (5/144) =======================q-point: ( 0.29 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.813 ( 17.572 10.145 -3.673) 20.620 2.226 ( 19.565 11.296 -1.985) 22.679 3.300 ( 5.505 3.178 1.895) 6.633 3.487 ( 19.191 11.080 -8.214) 23.633 4.450 ( 19.624 11.330 3.305) 22.900 4.893 ( -2.076 -1.199 5.671) 6.157 5.980 ( 2.443 1.411 0.376) 2.846 6.542 ( -0.138 -0.080 1.080) 1.092 6.581 ( 0.744 0.430 3.183) 3.297 10.709 ( -16.418 -9.479 0.910) 18.980 11.365 ( -14.247 -8.226 3.997) 16.930 13.103 ( -22.097 -12.758 2.919) 25.682 13.347 ( 4.138 2.389 -0.868) 4.856 16.435 ( 9.152 5.284 9.902) 14.482 17.357 ( 5.153 2.975 -16.352) 17.401======================= Grid point 5 (6/144) =======================q-point: ( 0.36 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.189 ( 13.573 7.836 -2.805) 15.922 2.666 ( 17.146 9.899 -1.541) 19.859 3.428 ( 5.003 2.888 1.844) 6.064 3.739 ( 2.369 1.368 -9.112) 9.513 4.880 ( 15.751 9.094 2.948) 18.425 4.930 ( 4.946 2.856 6.739) 8.834 6.036 ( 2.170 1.253 0.352) 2.531 6.515 ( -1.737 -1.003 1.755) 2.665 6.613 ( 1.610 0.929 2.318) 2.971 10.293 ( -17.261 -9.965 0.408) 19.935 11.132 ( -5.239 -3.025 3.631) 7.056 12.577 ( -21.357 -12.330 0.873) 24.676 13.473 ( 5.794 3.345 -0.483) 6.708 16.609 ( 5.635 3.253 6.802) 9.412 17.456 ( 3.156 1.822 -11.490) 12.054======================= Grid point 6 (7/144) =======================q-point: ( 0.43 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.443 ( 7.393 4.268 -1.584) 8.683 3.036 ( 13.446 7.763 -0.902) 15.553 3.527 ( 3.093 1.786 1.140) 3.749 3.673 ( -6.135 -3.542 -4.661) 8.480 5.059 ( 4.763 2.750 1.667) 5.747 5.185 ( 8.984 5.187 3.405) 10.918 6.079 ( 1.333 0.769 0.221) 1.555 6.473 ( -1.530 -0.883 1.250) 2.164 6.648 ( 1.107 0.639 1.221) 1.767 9.940 ( -11.193 -6.462 0.126) 12.926 11.099 ( 1.744 1.007 2.529) 3.233 12.119 ( -15.829 -9.139 -0.435) 18.283 13.596 ( 3.987 2.302 -0.202) 4.608 16.709 ( 2.791 1.612 3.509) 4.764 17.510 ( 1.371 0.791 -5.932) 6.139======================= Grid point 7 (8/144) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.533 ( 0.000 0.000 0.000) 0.000 3.240 ( 0.000 0.000 0.000) 0.000 3.552 ( 0.000 0.000 0.000) 0.000 3.566 ( 0.000 0.000 -0.000) 0.000 5.120 ( 0.000 0.000 0.000) 0.000 5.294 ( 0.000 0.000 -0.000) 0.000 6.096 ( 0.000 0.000 0.000) 0.000 6.453 ( 0.000 0.000 0.000) 0.000 6.661 ( 0.000 0.000 0.000) 0.000 9.800 ( 0.000 0.000 0.000) 0.000 11.143 ( -0.000 -0.000 0.000) 0.000 11.906 ( 0.000 0.000 -0.000) 0.000 13.646 ( 0.000 0.000 -0.000) 0.000 16.743 ( 0.000 0.000 -0.000) 0.000 17.525 ( 0.000 0.000 0.000) 0.000======================= Grid point 16 (9/144) =======================q-point: ( 0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.761 ( 10.988 19.032 0.000) 21.976 1.060 ( 14.137 24.486 0.000) 28.274 1.741 ( 23.068 39.956 0.000) 46.137 3.076 ( 1.906 3.302 0.000) 3.813 3.381 ( 9.116 15.789 0.000) 18.231 5.180 ( -2.976 -5.154 0.000) 5.952 5.867 ( 0.799 1.384 0.000) 1.599 6.509 ( 0.232 0.402 0.000) 0.464 6.549 ( 0.539 0.933 0.000) 1.077 11.246 ( -2.153 -3.730 0.000) 4.307 12.583 ( -16.409 -28.420 0.000) 32.817 13.339 ( -2.406 -4.168 0.000) 4.813 14.158 ( -7.486 -12.967 0.000) 14.973 15.640 ( 13.239 22.930 0.000) 26.477 17.012 ( 2.283 3.954 0.000) 4.565======================= Grid point 17 (10/144) =======================q-point: ( 0.14 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.190 ( 15.555 16.520 -2.582) 22.838 1.567 ( 16.010 20.497 -1.609) 26.058 2.562 ( 26.466 29.374 -0.299) 39.539 3.171 ( 2.975 7.042 0.589) 7.667 3.773 ( 15.575 15.524 0.422) 21.994 5.052 ( -4.708 -5.436 1.045) 7.267 5.906 ( 1.581 1.818 0.165) 2.414 6.521 ( 0.549 0.709 1.310) 1.588 6.566 ( 0.518 0.359 0.240) 0.675 11.120 ( -6.250 -7.067 0.785) 9.467 11.991 ( -18.422 -22.655 1.502) 29.238 13.248 ( -1.345 -6.608 -0.365) 6.753 13.837 ( -13.955 -10.378 2.488) 17.568 16.086 ( 11.004 19.082 8.091) 23.466 17.111 ( 5.888 0.982 -11.686) 13.123======================= Grid point 18 (11/144) =======================q-point: ( 0.21 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.641 ( 16.014 15.133 -3.046) 22.243 2.049 ( 16.056 16.983 -1.562) 23.423 3.177 ( 14.087 8.846 -0.798) 16.654 3.388 ( 10.084 19.663 -2.752) 22.269 4.229 ( 18.163 13.148 2.207) 22.531 4.923 ( -3.600 -3.504 3.376) 6.053 5.960 ( 2.021 2.237 0.274) 3.027 6.542 ( 0.524 0.869 0.641) 1.200 6.572 ( 0.308 -0.374 2.347) 2.397 10.860 ( -12.337 -11.250 0.865) 16.719 11.495 ( -13.930 -15.896 2.884) 21.332 13.114 ( -4.007 -15.812 0.897) 16.336 13.520 ( -12.145 1.554 1.049) 12.288 16.410 ( 5.596 14.914 10.342) 18.992 17.237 ( 8.157 -1.428 -15.396) 17.481======================= Grid point 19 (12/144) =======================q-point: ( 0.29 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.059 ( 13.587 13.551 -2.912) 19.410 2.488 ( 15.257 13.446 -1.154) 20.370 3.378 ( 5.473 4.467 1.402) 7.202 3.741 ( 4.704 12.359 -8.779) 15.873 4.675 ( 17.621 9.929 4.667) 20.757 4.892 ( 1.986 1.538 4.786) 5.405 6.020 ( 1.892 2.483 0.317) 3.138 6.533 ( -1.362 -0.955 1.028) 1.956 6.593 ( 1.635 0.791 2.645) 3.208 10.464 ( -15.907 -14.395 0.502) 21.459 11.180 ( -6.770 -8.823 3.270) 11.592 12.739 ( -14.649 -19.177 1.195) 24.161 13.485 ( -0.287 8.062 -0.402) 8.078 16.607 ( 2.174 10.557 8.604) 13.792 17.361 ( 7.374 -2.057 -13.180) 15.242======================= Grid point 20 (13/144) =======================q-point: ( 0.36 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.388 ( 8.250 11.255 -2.275) 14.139 2.865 ( 13.578 8.798 -0.663) 16.193 3.497 ( 3.487 2.570 1.121) 4.475 3.801 ( -6.285 5.755 -6.485) 10.709 4.999 ( 5.731 3.507 4.827) 8.273 5.042 ( 12.790 6.263 2.247) 14.417 6.074 ( 1.175 2.374 0.269) 2.663 6.489 ( -1.669 -1.540 1.329) 2.632 6.632 ( 1.488 0.898 1.689) 2.423 10.046 ( -12.681 -14.065 0.185) 18.938 11.067 ( 0.571 -2.823 2.817) 4.029 12.275 ( -15.413 -15.811 -0.060) 22.081 13.594 ( 2.055 7.577 -0.316) 7.857 16.719 ( 0.537 6.789 5.369) 8.672 17.451 ( 4.824 -1.799 -8.402) 9.855======================= Grid point 21 (14/144) =======================q-point: ( 0.43 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.570 ( 0.723 7.873 -0.892) 7.956 3.131 ( 8.891 1.078 -0.086) 8.956 3.541 ( 0.746 -1.543 -0.092) 1.716 3.726 ( -8.695 9.755 -1.705) 13.178 5.105 ( 2.433 1.542 1.017) 3.055 5.248 ( 5.513 0.868 1.347) 5.741 6.107 ( -0.072 1.823 0.109) 1.828 6.453 ( -0.579 -1.068 0.554) 1.335 6.658 ( 0.562 0.406 0.598) 0.916 9.774 ( -2.791 -9.483 0.039) 9.885 11.105 ( 3.493 -0.523 1.363) 3.786 11.924 ( -6.902 -9.150 -0.477) 11.472 13.682 ( -0.507 5.650 -0.105) 5.674 16.772 ( -0.962 4.167 1.810) 4.644 17.496 ( 2.295 -1.835 -2.857) 4.098======================= Grid point 31 (15/144) =======================q-point: ( 0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.571 ( 11.377 19.705 0.000) 22.753 1.997 ( 11.900 20.612 0.000) 23.800 3.085 ( 10.226 17.712 0.000) 20.452 3.417 ( 10.581 18.327 0.000) 21.162 4.122 ( 10.248 17.749 0.000) 20.495 4.939 ( -2.851 -4.938 0.000) 5.702 5.953 ( 1.587 2.748 0.000) 3.173 6.541 ( 0.726 1.257 0.000) 1.452 6.566 ( -0.253 -0.439 0.000) 0.507 10.913 ( -7.722 -13.375 0.000) 15.444 11.536 ( -11.602 -20.096 0.000) 23.204 13.062 ( -6.783 -11.748 0.000) 13.565 13.647 ( -3.998 -6.924 0.000) 7.995 16.467 ( 9.515 16.480 0.000) 19.030 17.126 ( 0.597 1.034 0.000) 1.194======================= Grid point 32 (16/144) =======================q-point: ( 0.21 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.982 ( 12.535 17.445 -1.351) 21.524 2.408 ( 11.830 17.282 -0.342) 20.946 3.326 ( 5.694 6.185 0.271) 8.411 3.813 ( 7.025 18.833 -4.025) 20.500 4.492 ( 13.654 11.893 2.777) 18.319 4.883 ( 0.341 0.463 1.787) 1.878 6.016 ( 1.905 3.173 0.131) 3.703 6.543 ( -1.126 -1.335 -0.160) 1.753 6.575 ( 1.367 1.325 1.662) 2.527 10.560 ( -13.208 -17.923 0.249) 22.265 11.195 ( -7.287 -12.210 1.336) 14.282 12.751 ( -10.138 -18.592 0.448) 21.181 13.584 ( -1.470 4.199 -0.069) 4.449 16.731 ( 1.143 15.225 7.498) 17.010 17.179 ( 7.278 -3.607 -9.415) 12.434======================= Grid point 33 (17/144) =======================q-point: ( 0.29 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.361 ( 10.303 15.188 -2.093) 18.472 2.765 ( 10.085 13.047 0.209) 16.492 3.450 ( 3.724 1.511 0.312) 4.031 3.995 ( -3.710 12.463 -5.918) 14.287 4.839 ( 13.922 5.659 6.517) 16.380 4.969 ( 4.735 5.750 0.063) 7.449 6.081 ( 1.455 3.327 0.194) 3.636 6.499 ( -1.574 -2.292 0.649) 2.855 6.617 ( 1.460 1.520 1.465) 2.567 10.108 ( -13.851 -19.786 0.143) 24.152 11.029 ( -1.210 -5.221 1.885) 5.682 12.343 ( -12.654 -19.008 0.101) 22.835 13.656 ( 1.211 8.440 -0.277) 8.531 16.837 ( -3.299 10.950 7.409) 13.627 17.298 ( 9.010 -3.480 -9.509) 13.553======================= Grid point 34 (18/144) =======================q-point: ( 0.36 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.643 ( 4.231 13.056 -1.967) 13.864 3.019 ( 6.668 6.023 1.045) 9.045 3.493 ( 2.111 -2.563 -0.423) 3.347 4.007 ( -8.327 13.422 -3.012) 16.080 5.058 ( 5.932 1.991 4.695) 7.822 5.135 ( 7.350 2.618 -0.882) 7.852 6.132 ( 0.301 3.063 0.156) 3.082 6.449 ( -0.950 -2.368 0.562) 2.613 6.653 ( 0.840 1.186 0.910) 1.715 9.718 ( -6.710 -17.134 0.041) 18.401 11.030 ( 3.679 -0.554 1.601) 4.050 11.949 ( -9.827 -15.434 -0.482) 18.303 13.763 ( 0.123 8.358 -0.201) 8.361 16.869 ( -3.313 7.320 3.668) 8.832 17.401 ( 5.725 -2.758 -4.923) 8.039======================= Grid point 35 (19/144) =======================q-point: ( 0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.754 ( -5.380 9.319 0.000) 10.761 3.112 ( 1.012 -1.753 -0.000) 2.024 3.494 ( 1.642 -2.843 -0.000) 3.283 4.000 ( -8.750 15.155 -0.000) 17.500 5.120 ( 0.061 -0.106 -0.000) 0.122 5.221 ( 1.950 -3.378 0.000) 3.900 6.151 ( -1.335 2.313 0.000) 2.671 6.427 ( 0.873 -1.512 0.000) 1.746 6.667 ( -0.308 0.533 -0.000) 0.616 9.562 ( 6.020 -10.428 -0.000) 12.041 11.082 ( 0.843 -1.461 -0.000) 1.687 11.756 ( 3.965 -6.867 0.000) 7.929 13.811 ( -3.635 6.296 0.000) 7.269 16.877 ( -3.433 5.946 0.000) 6.866 17.439 ( 2.155 -3.732 -0.000) 4.309======================= Grid point 47 (20/144) =======================q-point: ( 0.21 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.343 ( 9.815 16.999 0.000) 19.629 2.749 ( 8.857 15.340 0.000) 17.714 3.419 ( 1.400 2.425 0.000) 2.800 4.117 ( 5.881 10.186 0.000) 11.762 4.720 ( 6.039 10.460 0.000) 12.078 4.957 ( 3.519 6.096 0.000) 7.039 6.086 ( 1.989 3.445 0.000) 3.978 6.500 ( -1.525 -2.641 0.000) 3.049 6.612 ( 1.155 2.001 0.000) 2.311 10.131 ( -13.114 -22.714 0.000) 26.228 11.012 ( -3.049 -5.280 0.000) 6.097 12.354 ( -11.289 -19.553 0.000) 22.578 13.694 ( 3.652 6.326 0.000) 7.305 17.006 ( 5.529 9.577 0.000) 11.059 17.117 ( -0.413 -0.715 0.000) 0.825======================= Grid point 48 (21/144) =======================q-point: ( 0.29 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.670 ( 8.148 14.286 -1.254) 16.494 3.017 ( 4.823 10.954 1.088) 12.018 3.428 ( 0.839 -3.270 -0.457) 3.407 4.256 ( -2.394 12.234 -2.241) 12.666 4.927 ( 8.639 3.449 3.387) 9.899 5.086 ( 3.432 4.477 -0.780) 5.695 6.152 ( 1.279 3.413 0.081) 3.645 6.441 ( -1.492 -3.174 0.201) 3.513 6.652 ( 1.005 1.791 0.464) 2.105 9.674 ( -10.766 -21.000 0.017) 23.598 10.977 ( 1.796 0.326 0.688) 1.951 11.957 ( -10.602 -18.151 -0.188) 21.021 13.828 ( 2.478 7.871 -0.116) 8.252 17.035 ( -6.015 7.562 5.024) 10.890 17.240 ( 9.238 -1.663 -5.562) 10.911======================= Grid point 49 (22/144) =======================q-point: ( 0.36 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.911 ( 2.251 12.381 -1.762) 12.706 3.113 ( -1.995 3.004 2.200) 4.224 3.417 ( 2.791 -4.466 -0.817) 5.330 4.306 ( -7.008 14.322 -1.025) 15.978 5.081 ( 5.786 0.338 3.250) 6.645 5.145 ( 1.294 -1.653 -1.980) 2.886 6.196 ( -0.382 3.109 0.057) 3.133 6.393 ( 0.079 -2.962 0.110) 2.965 6.679 ( 0.100 1.232 0.243) 1.260 9.374 ( -0.562 -14.954 0.005) 14.965 11.054 ( 2.975 3.057 0.543) 4.300 11.644 ( -3.549 -13.784 -0.309) 14.237 13.922 ( -0.876 6.504 -0.068) 6.564 17.015 ( -4.415 6.740 1.533) 8.202 17.341 ( 4.692 -3.160 -1.794) 5.935======================= Grid point 62 (23/144) =======================q-point: ( 0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.940 ( 6.706 11.616 0.000) 13.413 3.195 ( 2.952 5.114 0.000) 5.905 3.336 ( -2.723 -4.716 0.000) 5.445 4.469 ( 4.409 7.636 0.000) 8.817 4.999 ( 2.172 3.762 0.000) 4.344 5.131 ( -0.125 -0.217 0.000) 0.251 6.218 ( 1.654 2.865 0.000) 3.308 6.374 ( -1.779 -3.082 0.000) 3.558 6.685 ( 0.714 1.236 0.000) 1.428 9.298 ( -8.040 -13.925 0.000) 16.080 11.043 ( 3.347 5.797 0.000) 6.694 11.604 ( -8.894 -15.406 0.000) 17.789 13.965 ( 2.817 4.879 0.000) 5.634 17.131 ( 1.075 1.862 0.000) 2.150 17.242 ( 0.914 1.583 0.000) 1.828======================= Grid point 63 (24/144) =======================q-point: ( 0.36 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.138 ( -4.069 7.048 0.000) 8.138 3.152 ( -1.903 3.296 -0.000) 3.805 3.308 ( 3.685 -6.382 -0.000) 7.369 4.550 ( -4.411 7.640 -0.000) 8.822 5.072 ( 1.024 -1.774 -0.000) 2.049 5.095 ( 0.747 -1.294 0.000) 1.494 6.257 ( -1.535 2.658 -0.000) 3.069 6.332 ( 1.564 -2.710 0.000) 3.129 6.699 ( -0.314 0.544 -0.000) 0.628 9.147 ( 3.474 -6.018 -0.000) 6.948 11.154 ( -3.457 5.988 -0.000) 6.914 11.392 ( 5.654 -9.793 0.000) 11.308 14.017 ( -1.405 2.433 0.000) 2.810 17.145 ( -3.234 5.602 0.000) 6.468 17.265 ( 2.409 -4.173 -0.000) 4.819======================= Grid point 211 (25/144) =======================q-point: ( 0.00 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.602 ( 0.000 -0.000 27.896) 27.896 0.602 ( 0.000 0.000 27.896) 27.896 0.918 ( 0.000 0.000 42.683) 42.683 2.967 ( 0.000 -0.000 -4.692) 4.692 2.967 ( 0.000 0.000 -4.692) 4.692 5.177 ( 0.000 0.000 -10.807) 10.807 5.829 ( 0.000 -0.000 -0.889) 0.889 5.829 ( 0.000 0.000 -0.889) 0.889 8.787 ( 0.000 0.000 2.514) 2.514 11.327 ( 0.000 -0.000 1.610) 1.610 11.327 ( 0.000 0.000 1.610) 1.610 13.418 ( 0.000 -0.000 -1.449) 1.449 13.418 ( 0.000 0.000 -1.449) 1.449 14.447 ( -0.000 0.000 -1.517) 1.517 17.938 ( 0.000 0.000 0.808) 0.808======================= Grid point 212 (26/144) =======================q-point: ( 0.07 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.669 ( 9.030 5.214 21.393) 23.799 0.725 ( 13.384 7.727 19.080) 24.554 1.434 ( 30.694 17.721 26.004) 43.959 2.992 ( 1.838 1.061 -4.121) 4.636 3.103 ( 11.460 6.616 -3.946) 13.809 5.148 ( -2.156 -1.245 -9.798) 10.109 5.840 ( 0.818 0.472 -0.912) 1.312 6.018 ( 11.192 6.462 -10.881) 16.894 7.479 ( -40.621 -23.453 37.515) 60.063 11.322 ( -1.149 -0.664 1.989) 2.391 12.793 ( 7.019 4.052 -28.438) 29.570 13.379 ( -2.653 -1.532 -1.621) 3.466 13.616 ( 29.717 17.157 -35.199) 49.157 14.728 ( 29.450 17.003 -8.925) 35.158 17.508 ( -24.053 -13.887 21.319) 35.013======================= Grid point 213 (27/144) =======================q-point: ( 0.14 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.978 ( 15.673 9.049 11.622) 21.508 1.167 ( 21.163 12.218 4.453) 24.839 2.179 ( 30.376 17.537 11.348) 36.865 3.058 ( 3.784 2.185 -3.142) 5.382 3.484 ( 19.621 11.328 -0.956) 22.677 5.085 ( -2.902 -1.675 -6.367) 7.195 5.868 ( 1.544 0.891 -1.101) 2.095 6.253 ( 8.141 4.700 -11.749) 15.047 6.910 ( -13.136 -7.584 17.606) 23.239 11.256 ( -4.848 -2.799 1.928) 5.920 12.428 ( -22.344 -12.901 0.683) 25.810 13.308 ( -2.746 -1.586 -1.319) 3.435 13.844 ( -6.180 -3.568 -21.094) 22.269 15.648 ( 36.575 21.117 -17.054) 45.547 17.074 ( -11.763 -6.792 14.951) 20.200======================= Grid point 214 (28/144) =======================q-point: ( 0.21 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.380 ( 17.466 10.084 5.553) 20.919 1.678 ( 21.072 12.166 -0.989) 24.351 2.842 ( 24.403 14.089 -0.704) 28.187 3.171 ( 5.576 3.219 -1.831) 6.694 3.997 ( 22.376 12.919 2.273) 25.937 5.026 ( -1.612 -0.931 -0.538) 1.937 5.912 ( 2.155 1.244 -1.331) 2.822 6.407 ( 4.735 2.734 -9.053) 10.576 6.711 ( -4.737 -2.735 7.320) 9.138 11.068 ( -11.203 -6.468 1.324) 13.004 11.897 ( -20.960 -12.101 5.118) 24.738 13.275 ( 0.438 0.253 -0.655) 0.828 13.543 ( -17.179 -9.919 -10.618) 22.500 16.350 ( 22.394 12.929 -1.660) 25.912 16.917 ( -2.031 -1.172 -1.226) 2.646======================= Grid point 215 (29/144) =======================q-point: ( 0.29 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.790 ( 16.426 9.484 1.613) 19.036 2.161 ( 19.219 11.096 -3.373) 22.448 3.315 ( 6.206 3.583 -0.454) 7.180 3.316 ( 14.820 8.556 -7.935) 18.863 4.508 ( 19.413 11.208 2.650) 22.572 5.033 ( 2.778 1.604 6.602) 7.340 5.968 ( 2.418 1.396 -1.471) 3.155 6.475 ( 0.932 0.538 -7.433) 7.511 6.655 ( -0.294 -0.170 3.815) 3.830 10.725 ( -17.015 -9.823 0.526) 19.654 11.463 ( -14.834 -8.565 4.898) 17.816 13.075 ( -21.302 -12.299 -5.414) 25.186 13.337 ( 4.509 2.603 -0.070) 5.207 16.708 ( 7.274 4.200 15.016) 17.205 16.982 ( 7.815 4.512 -17.753) 19.915======================= Grid point 216 (30/144) =======================q-point: ( 0.36 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.146 ( 13.057 7.538 -1.081) 15.115 2.591 ( 16.657 9.617 -5.099) 19.898 3.455 ( 5.214 3.010 0.618) 6.052 3.545 ( 4.667 2.694 -8.344) 9.933 4.879 ( 11.152 6.439 0.106) 12.878 5.173 ( 8.437 4.871 11.837) 15.331 6.024 ( 2.130 1.230 -1.504) 2.882 6.467 ( -1.169 -0.675 -6.597) 6.734 6.668 ( 0.819 0.473 3.070) 3.212 10.298 ( -17.621 -10.174 -0.017) 20.347 11.206 ( -6.560 -3.787 2.981) 8.141 12.558 ( -21.244 -12.265 -2.543) 24.662 13.469 ( 5.958 3.440 0.111) 6.881 16.790 ( 1.398 0.807 8.991) 9.134 17.200 ( 8.757 5.056 -11.100) 15.015======================= Grid point 217 (31/144) =======================q-point: ( 0.43 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.398 ( 7.747 4.473 -2.478) 9.282 2.947 ( 12.761 7.368 -7.107) 16.360 3.552 ( 2.696 1.556 1.081) 3.295 3.573 ( -1.368 -0.790 -3.945) 4.249 5.063 ( 4.838 2.793 -0.052) 5.587 5.359 ( 5.486 3.167 10.696) 12.431 6.065 ( 1.210 0.699 -1.539) 2.079 6.433 ( -1.476 -0.852 -5.643) 5.895 6.679 ( -0.044 -0.025 2.293) 2.294 9.939 ( -11.334 -6.544 -0.246) 13.090 11.137 ( -0.079 -0.046 0.799) 0.804 12.104 ( -15.448 -8.919 -0.887) 17.860 13.594 ( 4.063 2.346 0.054) 4.692 16.800 ( -0.525 -0.303 4.288) 4.331 17.380 ( 6.363 3.674 -5.372) 9.102======================= Grid point 218 (32/144) =======================q-point: (-0.50 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.507 ( 1.245 0.719 -2.318) 2.727 3.141 ( 1.185 0.684 -8.375) 8.487 3.558 ( 2.642 1.525 0.216) 3.058 3.575 ( -0.903 -0.522 0.786) 1.306 5.113 ( -0.806 -0.466 -0.032) 0.932 5.395 ( -2.710 -1.565 8.275) 8.847 6.078 ( -0.181 -0.104 -1.653) 1.666 6.406 ( -0.614 -0.354 -4.981) 5.031 6.663 ( -1.339 -0.773 0.824) 1.752 9.797 ( -0.076 -0.044 -0.325) 0.337 11.126 ( -2.393 -1.382 -1.462) 3.126 11.910 ( 0.852 0.492 0.312) 1.033 13.647 ( 0.143 0.083 0.066) 0.178 16.763 ( -2.597 -1.499 1.810) 3.503 17.509 ( 4.483 2.588 -1.478) 5.383======================= Grid point 220 (33/144) =======================q-point: (-0.43 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.456 ( -5.513 -3.183 -0.522) 6.388 2.995 ( -11.406 -6.585 -4.304) 13.856 3.511 ( -4.236 -2.446 -0.300) 4.901 3.709 ( 7.732 4.464 -1.926) 9.133 5.019 ( -7.089 -4.093 -0.230) 8.189 5.235 ( -10.206 -5.892 6.418) 13.419 6.057 ( -1.492 -0.861 -1.808) 2.497 6.406 ( 0.636 0.367 -5.297) 5.348 6.617 ( -2.430 -1.403 -0.975) 2.971 9.934 ( 11.063 6.387 -0.402) 12.780 11.046 ( -2.399 -1.385 -2.177) 3.523 12.118 ( 14.560 8.406 -0.511) 16.821 13.602 ( -3.716 -2.145 0.304) 4.301 16.674 ( -4.841 -2.795 0.264) 5.596 17.595 ( 2.645 1.527 1.800) 3.545======================= Grid point 221 (34/144) =======================q-point: (-0.36 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.250 ( -11.421 -6.594 2.653) 13.452 2.657 ( -16.240 -9.376 -1.921) 18.851 3.386 ( -5.914 -3.414 -1.906) 7.090 3.829 ( -0.016 -0.009 -2.838) 2.839 4.776 ( -13.104 -7.566 0.268) 15.134 4.959 ( -10.883 -6.283 4.020) 13.194 6.011 ( -2.242 -1.294 -1.932) 3.230 6.435 ( 1.710 0.987 -6.298) 6.600 6.552 ( -2.826 -1.631 -2.266) 3.973 10.283 ( 17.012 9.822 -0.522) 19.651 11.075 ( 5.478 3.163 -1.384) 6.475 12.527 ( 18.624 10.752 -3.522) 21.792 13.486 ( -5.442 -3.142 0.707) 6.323 16.529 ( -7.415 -4.281 -0.916) 8.611 17.632 ( 0.365 0.211 4.706) 4.725======================= Grid point 222 (35/144) =======================q-point: (-0.29 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.927 ( -15.238 -8.798 6.642) 18.807 2.236 ( -18.851 -10.884 -0.594) 21.775 3.242 ( -5.909 -3.411 -3.383) 7.615 3.596 ( -19.980 -11.536 -0.439) 23.075 4.404 ( -17.778 -10.264 1.292) 20.569 4.827 ( 0.523 0.302 -0.810) 1.010 5.954 ( -2.390 -1.380 -1.931) 3.368 6.455 ( -2.159 -1.247 -9.002) 9.341 6.519 ( 2.253 1.301 -0.036) 2.602 10.692 ( 16.166 9.334 -0.601) 18.677 11.320 ( 15.034 8.680 0.251) 17.362 12.974 ( 18.278 10.553 -8.396) 22.714 13.368 ( -3.901 -2.252 1.003) 4.615 16.311 ( -11.194 -6.463 -2.327) 13.133 17.610 ( -2.140 -1.236 7.218) 7.629======================= Grid point 223 (36/144) =======================q-point: (-0.21 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.543 ( -16.527 -9.542 11.154) 22.104 1.760 ( -20.981 -12.113 0.592) 24.234 2.954 ( -31.707 -18.306 4.761) 36.920 3.113 ( -4.708 -2.718 -4.333) 6.952 3.946 ( -20.036 -11.568 0.289) 23.137 4.920 ( 5.685 3.282 -4.583) 8.006 5.901 ( -2.050 -1.184 -1.739) 2.938 6.366 ( -4.747 -2.740 -9.637) 11.086 6.632 ( 6.841 3.949 3.888) 8.804 11.019 ( 10.788 6.229 -0.391) 12.463 11.781 ( 23.088 13.330 1.684) 26.712 13.318 ( -0.223 -0.129 0.811) 0.851 13.379 ( 15.174 8.761 -15.230) 23.216 15.974 ( -17.522 -10.116 -5.156) 20.879 17.537 ( -3.590 -2.072 9.762) 10.606======================= Grid point 224 (37/144) =======================q-point: (-0.14 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.154 ( -15.649 -9.035 16.420) 24.416 1.235 ( -22.847 -13.191 2.655) 26.514 2.154 ( -34.104 -19.690 13.821) 41.735 3.022 ( -2.864 -1.654 -4.793) 5.824 3.479 ( -18.301 -10.566 -1.505) 21.186 5.053 ( 4.932 2.848 -7.677) 9.559 5.859 ( -1.390 -0.803 -1.406) 2.134 6.225 ( -7.262 -4.193 -11.812) 14.485 6.873 ( 14.642 8.454 16.124) 23.363 11.207 ( 5.349 3.088 0.221) 6.181 12.383 ( 25.868 14.935 -0.132) 29.870 13.347 ( 2.253 1.301 0.055) 2.603 13.658 ( 6.413 3.702 -26.143) 27.172 15.441 ( -27.785 -16.042 -10.974) 33.908 17.474 ( -0.389 -0.225 14.256) 14.263======================= Grid point 225 (38/144) =======================q-point: (-0.07 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.715 ( -17.823 -10.290 13.468) 24.596 0.813 ( -12.442 -7.184 22.855) 26.996 1.382 ( -29.092 -16.796 27.976) 43.716 2.976 ( -1.098 -0.634 -4.900) 5.061 3.113 ( -11.459 -6.616 -3.497) 13.686 5.144 ( 2.663 1.537 -9.961) 10.425 5.835 ( -0.629 -0.363 -1.076) 1.298 6.012 ( -10.416 -6.014 -10.543) 15.994 7.472 ( 41.572 24.002 37.620) 60.989 11.294 ( 2.243 1.295 0.974) 2.767 12.817 ( -7.123 -4.112 -29.665) 30.785 13.401 ( 1.784 1.030 -0.837) 2.224 13.484 ( -21.986 -12.694 -32.911) 41.565 14.714 ( -25.655 -14.812 -6.727) 30.378 17.613 ( 13.816 7.976 18.245) 24.236======================= Grid point 227 (39/144) =======================q-point: ( 0.07 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.973 ( 2.349 18.467 17.114) 25.287 1.062 ( 10.714 23.288 4.642) 26.051 1.957 ( 20.073 30.924 15.950) 40.170 3.032 ( 3.215 3.004 -4.170) 6.062 3.356 ( 9.661 16.929 -1.882) 19.582 5.093 ( -1.332 -4.067 -7.979) 9.054 5.855 ( 1.013 1.100 -1.160) 1.892 6.187 ( 5.768 8.140 -12.209) 15.766 6.993 ( -9.404 -18.588 21.620) 30.023 11.261 ( -0.594 -4.794 1.304) 5.004 12.554 ( -12.499 -23.525 -2.176) 26.728 13.321 ( -3.262 -3.536 -1.917) 5.179 13.800 ( 6.686 -2.749 -27.371) 28.309 15.325 ( 25.791 32.153 -15.930) 44.190 17.323 ( -16.461 -1.768 17.293) 23.940======================= Grid point 228 (40/144) =======================q-point: ( 0.14 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.280 ( 9.870 17.997 10.437) 23.027 1.526 ( 14.598 20.928 -0.365) 25.519 2.619 ( 20.550 23.504 3.466) 31.413 3.147 ( 4.128 6.740 -2.829) 8.395 3.784 ( 17.418 16.935 1.310) 24.329 5.026 ( -1.112 -3.944 -3.544) 5.417 5.893 ( 1.681 1.575 -1.328) 2.659 6.352 ( 5.098 4.468 -10.082) 12.149 6.745 ( -4.477 -7.424 9.384) 12.775 11.145 ( -5.665 -7.918 1.369) 9.831 12.047 ( -15.503 -22.451 3.876) 27.558 13.227 ( -1.357 -6.486 -1.735) 6.850 13.703 ( -7.836 -8.211 -13.515) 17.649 16.066 ( 25.657 18.030 -9.594) 32.793 17.076 ( -12.742 5.288 8.164) 16.031======================= Grid point 229 (41/144) =======================q-point: ( 0.21 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.666 ( 12.461 16.536 5.358) 21.388 1.997 ( 15.317 17.755 -2.538) 23.586 3.124 ( 14.419 10.793 -4.421) 18.546 3.328 ( 5.004 13.282 -3.194) 14.549 4.288 ( 19.371 14.692 3.583) 24.576 4.992 ( 1.544 -2.135 2.698) 3.771 5.946 ( 2.092 2.035 -1.514) 3.288 6.453 ( 2.430 1.500 -8.005) 8.499 6.651 ( -0.606 -2.660 4.172) 4.985 10.879 ( -12.567 -11.950 0.754) 17.358 11.581 ( -12.786 -17.103 5.000) 21.932 13.093 ( -4.021 -15.956 -3.062) 16.737 13.475 ( -9.431 2.408 -4.708) 10.812 16.598 ( 16.536 11.193 1.686) 20.039 16.972 ( -4.678 4.787 -3.711) 7.653======================= Grid point 230 (42/144) =======================q-point: ( 0.29 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.045 ( 11.288 14.547 1.695) 18.491 2.433 ( 14.407 14.619 -3.733) 20.861 3.373 ( 7.526 3.335 -2.483) 8.598 3.557 ( 2.828 12.569 -7.431) 14.873 4.735 ( 14.600 10.485 1.928) 18.078 5.059 ( 7.113 0.898 9.160) 11.632 6.006 ( 1.973 2.293 -1.609) 3.426 6.471 ( -0.276 -0.960 -6.974) 7.045 6.651 ( 1.433 -0.055 2.974) 3.302 10.472 ( -16.206 -14.816 0.117) 21.958 11.258 ( -7.054 -10.227 3.814) 12.996 12.722 ( -14.584 -18.801 -2.785) 23.957 13.471 ( 0.542 7.942 -0.776) 7.998 16.836 ( -1.173 7.960 12.363) 14.750 17.060 ( 10.497 2.452 -14.391) 17.980======================= Grid point 231 (43/144) =======================q-point: ( 0.36 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.353 ( 7.282 12.023 -0.810) 14.080 2.806 ( 12.264 10.601 -4.793) 16.904 3.497 ( 4.188 0.398 -1.483) 4.461 3.663 ( -2.740 9.287 -5.103) 10.945 5.000 ( 6.603 5.151 -0.218) 8.377 5.245 ( 9.845 1.840 11.204) 15.028 6.059 ( 1.202 2.167 -1.640) 2.972 6.442 ( -1.049 -1.728 -6.100) 6.426 6.676 ( 0.744 0.357 2.670) 2.795 10.047 ( -12.844 -14.152 -0.130) 19.112 11.120 ( -0.470 -3.989 1.895) 4.441 12.260 ( -15.490 -15.456 -1.214) 21.916 13.588 ( 2.386 7.377 -0.236) 7.757 16.848 ( -3.043 4.132 5.552) 7.560 17.273 ( 9.212 2.296 -7.027) 11.812======================= Grid point 232 (44/144) =======================q-point: ( 0.43 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.540 ( 1.142 8.984 -1.769) 9.228 3.065 ( 7.212 3.271 -6.018) 9.946 3.532 ( 1.259 -1.504 -0.613) 2.055 3.689 ( -4.944 10.278 -1.356) 11.486 5.106 ( 1.738 1.093 -0.154) 2.059 5.374 ( 3.348 -1.562 8.920) 9.655 6.089 ( -0.140 1.587 -1.718) 2.342 6.408 ( -0.615 -1.496 -5.267) 5.510 6.679 ( -0.740 0.039 1.800) 1.947 9.773 ( -2.913 -9.392 -0.167) 9.835 11.118 ( 1.322 -1.694 -0.169) 2.155 11.919 ( -6.201 -8.413 0.038) 10.451 13.679 ( -0.247 5.485 -0.189) 5.493 16.821 ( -3.645 2.085 2.463) 4.868 17.431 ( 6.435 1.268 -2.924) 7.181======================= Grid point 233 (45/144) =======================q-point: (-0.50 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.571 ( -5.963 5.176 -0.821) 7.939 3.076 ( -4.602 -5.437 -4.940) 8.668 3.540 ( 0.006 -1.646 -0.085) 1.648 3.732 ( -1.851 12.217 -1.369) 12.433 5.080 ( -3.735 -2.759 -0.307) 4.654 5.321 ( -5.268 -5.226 6.885) 10.123 6.085 ( -1.635 0.744 -1.866) 2.591 6.396 ( 0.529 -0.575 -5.129) 5.189 6.650 ( -2.205 -0.445 0.335) 2.274 9.772 ( 9.435 -2.197 -0.202) 9.689 11.069 ( -2.932 -3.581 -1.758) 4.951 11.935 ( 11.129 1.597 0.491) 11.254 13.682 ( -4.321 3.163 -0.062) 5.355 16.758 ( -5.279 1.076 0.558) 5.416 17.532 ( 4.516 -0.531 0.362) 4.562======================= Grid point 234 (46/144) =======================q-point: (-0.43 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.434 ( -12.450 0.557 1.813) 12.593 2.840 ( -13.177 -7.243 -2.731) 15.282 3.467 ( -5.239 -2.109 -1.396) 5.817 3.851 ( 0.767 8.338 -2.877) 8.853 4.913 ( -9.780 -5.960 0.027) 11.453 5.101 ( -11.259 -6.341 5.200) 13.929 6.049 ( -2.684 0.036 -1.999) 3.346 6.414 ( 1.528 0.394 -5.884) 6.092 6.595 ( -3.103 -0.610 -1.165) 3.371 10.040 ( 18.238 4.054 -0.315) 18.686 11.018 ( 1.724 -1.133 -1.554) 2.583 12.262 ( 19.303 5.141 -1.203) 20.012 13.599 ( -7.243 1.759 0.155) 7.455 16.652 ( -7.755 0.922 -0.961) 7.869 17.580 ( 2.946 -3.259 3.409) 5.560======================= Grid point 235 (47/144) =======================q-point: (-0.36 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.150 ( -16.853 -3.645 5.306) 18.040 2.482 ( -18.257 -6.797 -1.454) 19.536 3.330 ( -7.132 -2.411 -2.890) 8.064 3.822 ( -11.540 -0.824 -3.527) 12.095 4.617 ( -15.533 -7.141 2.407) 17.264 4.871 ( -6.458 -1.899 1.555) 6.909 5.994 ( -3.068 -0.371 -2.014) 3.688 6.452 ( 1.691 0.519 -7.516) 7.721 6.536 ( -2.662 0.306 -1.076) 2.888 10.454 ( 20.062 6.765 -0.437) 21.176 11.140 ( 11.115 2.997 -0.168) 11.513 12.679 ( 20.925 3.780 -4.234) 21.681 13.487 ( -6.981 2.975 -0.109) 7.589 16.493 ( -11.438 1.266 -2.390) 11.753 17.568 ( 1.388 -6.659 6.045) 9.100======================= Grid point 236 (48/144) =======================q-point: (-0.29 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.776 ( -18.757 -6.153 9.064) 21.722 2.054 ( -21.782 -6.274 -0.552) 22.674 3.152 ( -10.089 -6.065 -3.181) 12.194 3.420 ( -25.605 -3.887 -1.250) 25.928 4.217 ( -20.457 -7.005 2.237) 21.738 4.866 ( 3.407 3.003 -1.980) 4.954 5.936 ( -2.848 -0.446 -1.853) 3.428 6.429 ( -3.738 -0.783 -8.732) 9.531 6.565 ( 3.943 2.699 1.126) 4.909 10.848 ( 15.661 5.745 -0.249) 16.684 11.478 ( 20.963 6.273 1.679) 21.946 13.046 ( 17.075 -1.383 -5.878) 18.112 13.457 ( -1.278 8.191 -3.696) 9.077 16.255 ( -17.343 1.679 -4.337) 17.955 17.494 ( 0.204 -10.104 8.150) 12.983======================= Grid point 237 (49/144) =======================q-point: (-0.21 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.369 ( -18.600 -7.104 13.137) 23.854 1.573 ( -24.844 -5.939 0.269) 25.545 2.643 ( -33.357 -8.986 5.393) 34.965 3.125 ( -8.666 1.918 -3.667) 9.604 3.765 ( -22.203 -4.872 0.410) 22.735 4.986 ( 5.396 2.744 -5.111) 7.923 5.887 ( -2.221 -0.156 -1.532) 2.703 6.331 ( -6.483 -0.369 -10.318) 12.191 6.711 ( 9.264 3.213 7.887) 12.584 11.117 ( 9.197 3.297 0.403) 9.778 11.996 ( 28.065 6.814 2.442) 28.983 13.233 ( 7.835 -2.898 -2.437) 8.702 13.626 ( 7.448 9.414 -14.669) 18.955 15.887 ( -26.853 2.518 -8.442) 28.261 17.381 ( 1.189 -12.846 10.773) 16.808======================= Grid point 242 (50/144) =======================q-point: ( 0.14 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.675 ( 7.804 19.697 9.378) 23.169 1.974 ( 10.492 21.482 -1.474) 23.953 3.057 ( 7.756 15.809 -3.247) 17.906 3.381 ( 7.795 17.376 -3.666) 19.394 4.158 ( 13.093 18.569 3.817) 23.039 4.933 ( 1.123 -4.462 -0.616) 4.642 5.935 ( 1.743 2.465 -1.677) 3.454 6.429 ( 2.472 2.808 -8.545) 9.328 6.619 ( -0.102 -4.618 3.218) 5.629 10.920 ( -7.081 -14.128 0.509) 15.811 11.574 ( -9.270 -21.661 3.677) 23.847 13.030 ( -6.203 -12.652 -3.274) 14.466 13.569 ( -1.046 -3.725 -6.374) 7.456 16.382 ( 18.629 12.531 -6.327) 23.326 17.219 ( -12.885 7.470 6.984) 16.450======================= Grid point 243 (51/144) =======================q-point: ( 0.21 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.031 ( 9.349 18.188 5.835) 21.266 2.379 ( 11.259 18.561 -2.064) 21.807 3.287 ( 6.399 5.939 -4.135) 9.661 3.674 ( 2.811 17.845 -7.917) 19.724 4.587 ( 15.039 13.699 5.332) 21.031 4.951 ( 4.469 -1.336 4.187) 6.268 5.997 ( 2.037 2.888 -1.844) 3.987 6.462 ( 0.108 -0.730 -7.381) 7.418 6.615 ( 2.222 -0.591 2.098) 3.112 10.565 ( -13.182 -18.418 0.090) 22.649 11.247 ( -6.043 -14.030 3.532) 15.679 12.731 ( -9.429 -18.296 -2.351) 20.717 13.556 ( -0.562 5.044 -2.258) 5.555 16.794 ( 15.859 7.092 -4.475) 17.940 17.088 ( -9.800 6.558 3.838) 12.401======================= Grid point 244 (52/144) =======================q-point: ( 0.29 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.365 ( 7.799 15.901 2.618) 17.903 2.746 ( 9.619 15.257 -1.855) 18.131 3.418 ( 4.505 0.492 -3.389) 5.659 3.841 ( -2.354 14.858 -7.317) 16.729 4.933 ( 9.203 8.462 1.484) 12.590 5.068 ( 9.528 -0.154 8.844) 13.001 6.062 ( 1.587 3.031 -1.949) 3.937 6.437 ( -0.792 -2.205 -6.336) 6.755 6.657 ( 1.917 0.699 2.266) 3.049 10.110 ( -13.898 -19.828 -0.019) 24.214 11.076 ( -1.029 -6.740 2.364) 7.216 12.334 ( -12.617 -18.497 -0.903) 22.408 13.642 ( 1.530 8.503 -0.941) 8.690 16.999 ( -7.350 6.250 4.626) 10.700 17.100 ( 12.405 2.753 -5.744) 13.944======================= Grid point 245 (53/144) =======================q-point: ( 0.36 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.624 ( 3.500 13.660 0.268) 14.104 3.012 ( 5.038 8.929 -1.757) 10.401 3.469 ( 3.177 -2.744 -1.736) 4.543 3.921 ( -5.463 14.832 -4.545) 16.447 5.084 ( 2.612 2.804 -0.381) 3.851 5.245 ( 8.816 -1.789 8.500) 12.376 6.111 ( 0.362 2.754 -2.012) 3.430 6.398 ( -0.627 -2.460 -5.457) 6.019 6.687 ( 0.365 0.772 2.331) 2.482 9.720 ( -6.792 -16.944 0.123) 18.255 11.059 ( 2.902 -1.574 1.013) 3.454 11.944 ( -9.798 -14.804 0.118) 17.753 13.753 ( 0.367 8.189 -0.703) 8.227 16.939 ( -5.639 4.460 2.134) 7.499 17.307 ( 8.503 1.116 -2.998) 9.085======================= Grid point 246 (54/144) =======================q-point: ( 0.43 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.754 ( -3.968 11.304 0.109) 11.981 3.084 ( -1.432 -0.948 -2.640) 3.149 3.496 ( 2.480 -2.082 0.276) 3.250 3.966 ( -6.566 15.417 -3.036) 17.030 5.102 ( -1.416 -1.552 -0.630) 2.193 5.305 ( 1.388 -4.769 6.420) 8.117 6.127 ( -1.363 2.003 -2.130) 3.226 6.374 ( 0.573 -1.719 -5.042) 5.358 6.684 ( -1.455 0.480 1.705) 2.292 9.564 ( 5.868 -10.195 0.206) 11.765 11.076 ( -1.069 -2.012 -0.519) 2.337 11.768 ( 4.597 -6.138 1.010) 7.734 13.804 ( -3.307 6.113 -0.626) 6.978 16.882 ( -5.685 3.913 0.537) 6.922 17.431 ( 5.539 -1.303 -0.669) 5.729======================= Grid point 248 (55/144) =======================q-point: (-0.50 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.694 ( -12.552 5.504 2.635) 13.957 2.973 ( -7.839 -3.230 -3.145) 9.043 3.491 ( -0.457 -3.191 -0.441) 3.253 4.011 ( -5.421 13.444 -3.083) 14.820 5.001 ( -6.161 -4.670 -0.122) 7.732 5.203 ( -6.328 -5.465 4.918) 9.700 6.105 ( -2.785 1.060 -2.268) 3.745 6.384 ( 1.783 -0.461 -5.429) 5.733 6.648 ( -2.842 0.314 0.613) 2.925 9.719 ( 17.947 -2.555 0.128) 18.129 11.000 ( -2.154 -2.636 -1.009) 3.550 11.961 ( 17.374 0.787 0.653) 17.404 13.760 ( -6.988 3.834 -0.466) 7.984 16.813 ( -6.908 4.392 -1.382) 8.302 17.480 ( 3.296 -4.638 2.189) 6.096======================= Grid point 249 (56/144) =======================q-point: (-0.43 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.441 ( -17.486 -0.838 5.147) 18.247 2.739 ( -15.380 -1.796 -2.078) 15.623 3.415 ( -4.311 -2.757 -2.618) 5.748 4.008 ( -7.693 5.312 -5.420) 10.806 4.800 ( -10.908 -3.600 3.543) 12.020 4.999 ( -9.726 -3.213 2.646) 10.579 6.054 ( -3.507 0.399 -2.241) 4.181 6.422 ( 2.218 0.328 -6.444) 6.823 6.597 ( -3.227 0.818 -0.167) 3.333 10.106 ( 23.759 2.294 -0.096) 23.869 11.007 ( 5.118 0.181 -0.058) 5.122 12.330 ( 20.968 1.695 -1.053) 21.062 13.653 ( -7.992 2.626 -0.586) 8.433 16.722 ( -9.372 5.960 -3.418) 11.620 17.454 ( 1.653 -8.807 5.033) 10.278======================= Grid point 250 (57/144) =======================q-point: (-0.36 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.079 ( -19.960 -3.273 7.329) 21.514 2.394 ( -20.589 -1.953 -1.342) 20.725 3.282 ( -8.115 -1.751 -3.828) 9.141 3.783 ( -18.270 -3.446 -6.918) 19.837 4.523 ( -17.949 -0.889 5.945) 18.929 4.878 ( -1.948 2.271 0.975) 3.147 5.992 ( -3.560 0.121 -2.019) 4.095 6.456 ( 0.610 0.080 -7.888) 7.912 6.566 ( -1.157 2.256 0.728) 2.638 10.557 ( 22.080 2.936 -0.133) 22.275 11.198 ( 14.590 2.675 1.853) 14.949 12.714 ( 19.792 0.643 -3.010) 20.030 13.560 ( -4.464 2.555 -1.989) 5.514 16.591 ( -13.726 7.983 -5.112) 16.681 17.361 ( 0.564 -12.765 6.863) 14.504======================= Grid point 258 (58/144) =======================q-point: ( 0.21 0.21 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.401 ( 7.371 17.243 5.152) 19.448 2.741 ( 9.745 15.719 -0.567) 18.503 3.377 ( 1.374 2.760 -3.876) 4.952 4.010 ( 1.819 13.773 -8.477) 16.275 4.821 ( 10.684 7.664 7.784) 15.280 4.973 ( 3.799 4.770 1.478) 6.275 6.061 ( 2.075 3.179 -2.237) 4.407 6.428 ( -0.876 -2.250 -6.472) 6.908 6.625 ( 2.730 1.354 1.158) 3.259 10.132 ( -12.946 -22.653 0.018) 26.091 11.028 ( -1.775 -6.775 1.592) 7.182 12.347 ( -10.648 -18.716 -0.735) 21.545 13.680 ( 3.576 6.789 -1.164) 7.761 16.890 ( 12.826 2.810 -6.407) 14.610 17.234 ( -9.640 6.834 6.498) 13.485======================= Grid point 259 (59/144) =======================q-point: ( 0.29 0.21 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.685 ( 5.640 14.681 2.426) 15.913 3.043 ( 6.302 12.689 1.684) 14.267 3.389 ( 0.863 -2.955 -3.153) 4.407 4.153 ( -2.016 14.610 -6.634) 16.172 5.048 ( 10.384 -0.617 7.057) 12.570 5.080 ( 1.937 4.457 0.137) 4.862 6.127 ( 1.394 3.107 -2.402) 4.168 6.384 ( -1.007 -2.809 -5.370) 6.144 6.680 ( 1.636 1.410 2.022) 2.959 9.679 ( -10.721 -20.783 0.363) 23.388 10.997 ( 2.342 -0.649 1.138) 2.683 11.961 ( -10.700 -17.494 0.524) 20.513 13.815 ( 2.418 7.877 -1.037) 8.305 17.060 ( 1.276 1.375 -4.322) 4.712 17.201 ( 1.376 5.192 3.695) 6.519======================= Grid point 260 (60/144) =======================q-point: ( 0.36 0.21 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.899 ( 2.258 12.613 0.371) 12.819 3.156 ( -4.802 4.427 1.973) 6.823 3.402 ( 4.983 -3.263 -0.260) 5.962 4.242 ( -5.338 15.309 -4.786) 16.904 5.110 ( -0.920 -0.373 -0.656) 1.190 5.180 ( 6.764 -4.074 5.002) 9.347 6.169 ( -0.317 2.788 -2.508) 3.763 6.343 ( 0.046 -2.689 -4.643) 5.366 6.707 ( -0.146 1.082 2.305) 2.550 9.381 ( -0.631 -14.734 0.597) 14.760 11.067 ( 2.316 2.598 0.654) 3.541 11.654 ( -3.306 -13.206 1.127) 13.660 13.908 ( -0.740 6.376 -1.115) 6.515 17.033 ( -5.461 4.750 -0.023) 7.238 17.313 ( 5.996 -0.823 -0.584) 6.080======================= Grid point 261 (61/144) =======================q-point: (-0.57 0.21 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.973 ( -10.719 6.744 3.872) 13.243 3.061 ( -3.029 1.796 -2.718) 4.448 3.437 ( 2.023 -3.946 1.373) 4.642 4.275 ( -7.567 12.930 -3.981) 15.502 5.044 ( -3.698 -3.427 -0.235) 5.047 5.203 ( 0.624 -4.365 3.415) 5.577 6.166 ( -2.459 1.657 -2.611) 3.951 6.341 ( 1.988 -1.327 -4.645) 5.223 6.697 ( -1.892 0.761 1.920) 2.801 9.381 ( 13.069 -6.818 0.608) 14.753 11.047 ( -5.048 -0.577 -0.044) 5.081 11.665 ( 13.746 -3.756 1.496) 14.328 13.911 ( -4.914 3.830 -1.035) 6.315 16.983 ( -6.046 5.693 -1.236) 8.396 17.373 ( 3.465 -4.337 0.984) 5.638======================= Grid point 262 (62/144) =======================q-point: (-0.50 0.21 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.733 ( -15.825 -1.613 4.265) 16.469 2.994 ( -11.473 4.288 -0.885) 12.280 3.413 ( 0.582 -3.657 -1.559) 4.018 4.218 ( -9.544 4.342 -5.662) 11.916 4.934 ( -6.110 0.253 3.473) 7.033 5.115 ( -5.930 -2.923 2.064) 6.926 6.123 ( -3.452 0.624 -2.545) 4.334 6.379 ( 2.728 -0.044 -5.402) 6.052 6.662 ( -2.826 0.922 1.293) 3.242 9.679 ( 23.315 -1.075 0.380) 23.343 10.971 ( -1.269 -0.046 0.226) 1.290 11.967 ( 20.204 -0.109 0.751) 20.218 13.819 ( -7.906 1.498 -0.900) 8.096 16.937 ( -6.591 7.207 -3.829) 10.490 17.345 ( 0.575 -8.041 3.926) 8.967======================= Grid point 273 (63/144) =======================q-point: ( 0.29 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.963 ( 3.972 12.024 1.557) 12.758 3.221 ( 9.442 1.807 2.388) 9.906 3.330 ( -6.161 -0.376 0.237) 6.177 4.411 ( 3.331 9.232 -5.363) 11.184 5.033 ( 4.847 0.129 2.818) 5.608 5.137 ( -2.052 0.650 0.503) 2.210 6.187 ( 1.642 2.653 -2.814) 4.202 6.326 ( -1.424 -2.629 -4.331) 5.263 6.710 ( 1.136 1.304 2.222) 2.816 9.307 ( -7.962 -13.792 0.761) 15.944 11.051 ( 4.045 5.586 0.719) 6.935 11.619 ( -9.159 -15.029 1.367) 17.653 13.951 ( 2.658 4.790 -1.254) 5.619 17.095 ( 5.186 2.114 -2.519) 6.141 17.272 ( -3.520 1.404 1.973) 4.273======================= Grid point 274 (64/144) =======================q-point: ( 0.36 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.125 ( 1.229 7.756 -1.301) 7.960 3.189 ( -8.041 0.256 2.054) 8.303 3.340 ( 4.095 -3.071 4.650) 6.915 4.501 ( -3.891 7.868 -4.641) 9.929 5.071 ( -2.411 -1.971 0.186) 3.120 5.113 ( 4.022 -2.103 1.364) 4.739 6.224 ( -1.422 2.387 -3.018) 4.102 6.290 ( 1.336 -2.336 -3.793) 4.651 6.726 ( -0.445 0.599 2.451) 2.562 9.157 ( 3.429 -5.940 0.888) 6.916 11.164 ( -3.983 6.120 0.924) 7.360 11.408 ( 5.986 -9.734 1.466) 11.521 14.001 ( -1.328 2.353 -1.396) 3.041 17.137 ( -4.349 5.078 -0.665) 6.719 17.266 ( 3.620 -3.661 0.042) 5.149======================= Grid point 422 (65/144) =======================q-point: ( 0.00 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.140 ( 0.000 -0.000 22.852) 22.852 1.140 ( -0.000 0.000 22.852) 22.852 1.745 ( 0.000 -0.000 35.326) 35.326 2.830 ( 0.000 -0.000 -7.935) 7.935 2.830 ( 0.000 0.000 -7.935) 7.935 4.878 ( -0.000 -0.000 -16.628) 16.628 5.806 ( 0.000 -0.000 -1.118) 1.118 5.806 ( 0.000 0.000 -1.118) 1.118 8.849 ( 0.000 0.000 2.950) 2.950 11.368 ( 0.000 -0.000 2.089) 2.089 11.368 ( 0.000 0.000 2.089) 2.089 13.381 ( -0.000 -0.000 -1.885) 1.885 13.381 ( 0.000 0.000 -1.885) 1.885 14.409 ( -0.000 0.000 -1.868) 1.868 17.958 ( -0.000 0.000 0.985) 0.985======================= Grid point 423 (66/144) =======================q-point: ( 0.07 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.144 ( 3.544 2.046 22.045) 22.422 1.227 ( 5.014 2.895 25.249) 25.904 1.931 ( 13.792 7.963 18.513) 24.421 2.868 ( 2.592 1.497 -7.380) 7.963 3.018 ( 15.634 9.026 -2.652) 18.246 4.877 ( 0.233 0.135 -15.028) 15.030 5.815 ( 0.631 0.364 -1.277) 1.470 5.882 ( 5.857 3.381 -3.921) 7.817 8.010 ( -43.266 -24.980 15.826) 52.406 11.364 ( -1.295 -0.748 1.752) 2.303 12.271 ( 39.336 22.711 -15.523) 48.001 13.297 ( -3.267 -1.886 -6.496) 7.512 13.344 ( -2.302 -1.329 -1.474) 3.040 14.624 ( 19.699 11.373 -3.274) 22.980 17.756 ( -14.970 -8.643 6.206) 18.366======================= Grid point 424 (67/144) =======================q-point: ( 0.14 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.303 ( 9.385 5.418 17.439) 20.532 1.421 ( 11.352 6.554 18.562) 22.724 2.326 ( 18.266 10.546 0.172) 21.092 2.958 ( 4.963 2.866 -6.218) 8.456 3.508 ( 23.695 13.680 4.236) 27.687 4.900 ( 1.830 1.057 -10.640) 10.848 5.837 ( 1.246 0.720 -1.631) 2.175 6.046 ( 7.147 4.126 -7.941) 11.452 7.220 ( -23.102 -13.338 11.472) 29.039 11.290 ( -5.390 -3.112 1.071) 6.315 12.461 ( -13.967 -8.064 3.184) 16.439 13.287 ( -2.015 -1.164 -0.572) 2.396 13.358 ( 1.655 0.956 -22.435) 22.516 15.350 ( 36.252 20.930 -10.059) 43.052 17.379 ( -14.324 -8.270 11.991) 20.429======================= Grid point 425 (68/144) =======================q-point: ( 0.21 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.570 ( 12.416 7.168 11.459) 18.353 1.748 ( 15.370 8.874 8.012) 19.472 2.767 ( 17.974 10.377 -6.908) 21.874 3.103 ( 7.023 4.055 -4.568) 9.307 4.083 ( 23.313 13.459 5.961) 27.571 4.973 ( 4.470 2.581 -4.580) 6.901 5.875 ( 1.907 1.101 -2.010) 2.982 6.197 ( 5.040 2.910 -10.043) 11.607 6.843 ( -9.664 -5.580 4.841) 12.164 11.086 ( -11.915 -6.879 0.266) 13.761 12.011 ( -20.661 -11.929 5.658) 24.519 13.240 ( -10.463 -6.041 -16.555) 20.495 13.272 ( 1.128 0.651 0.375) 1.356 16.135 ( 27.524 15.891 -11.888) 33.932 17.123 ( -6.912 -3.991 13.799) 15.941======================= Grid point 426 (69/144) =======================q-point: ( 0.29 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.873 ( 12.529 7.234 5.888) 15.619 2.129 ( 16.001 9.238 0.979) 18.503 3.152 ( 13.661 7.887 -7.612) 17.515 3.281 ( 7.619 4.399 -2.703) 9.204 4.576 ( 17.167 9.911 3.851) 20.193 5.128 ( 8.752 5.053 1.812) 10.267 5.927 ( 2.326 1.343 -2.239) 3.497 6.274 ( 1.454 0.840 -10.483) 10.617 6.716 ( -1.736 -1.002 1.624) 2.580 10.728 ( -17.499 -10.103 -0.254) 20.208 11.551 ( -16.797 -9.698 3.205) 19.659 12.909 ( -16.458 -9.502 -9.345) 21.178 13.345 ( 4.727 2.729 0.786) 5.514 16.640 ( 14.587 8.422 -12.662) 21.073 17.046 ( 0.587 0.339 14.996) 15.012======================= Grid point 427 (70/144) =======================q-point: ( 0.36 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.150 ( 10.331 5.965 1.418) 12.013 2.493 ( 14.151 8.170 -3.262) 16.663 3.404 ( 7.369 4.254 -5.185) 9.964 3.451 ( 6.277 3.624 -0.985) 7.315 4.894 ( 9.913 5.723 1.152) 11.504 5.372 ( 10.461 6.040 6.507) 13.721 5.981 ( 2.152 1.242 -2.259) 3.358 6.280 ( -0.546 -0.315 -9.985) 10.005 6.716 ( 0.848 0.489 1.036) 1.425 10.293 ( -17.820 -10.288 -0.423) 20.581 11.243 ( -8.657 -4.998 0.405) 10.004 12.486 ( -18.183 -10.498 -3.839) 21.344 13.477 ( 5.806 3.352 0.619) 6.733 16.832 ( 2.828 1.633 -5.937) 6.776 17.156 ( 7.327 4.230 7.786) 11.498======================= Grid point 428 (71/144) =======================q-point: ( 0.43 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.353 ( 6.422 3.708 -1.591) 7.584 2.788 ( 10.095 5.828 -6.847) 13.519 3.515 ( 2.457 1.418 -1.783) 3.351 3.567 ( 3.204 1.850 0.291) 3.711 5.069 ( 4.887 2.821 0.520) 5.667 5.567 ( 4.966 2.867 8.310) 10.097 6.023 ( 1.223 0.706 -2.169) 2.588 6.263 ( -0.656 -0.379 -9.351) 9.382 6.729 ( -0.119 -0.068 1.852) 1.857 9.931 ( -11.380 -6.570 -0.430) 13.148 11.130 ( -1.650 -0.953 -1.345) 2.332 12.088 ( -13.768 -7.949 -0.589) 15.908 13.598 ( 3.887 2.244 0.268) 4.497 16.851 ( -0.611 -0.353 0.217) 0.738 17.328 ( 6.644 3.836 0.790) 7.713======================= Grid point 429 (72/144) =======================q-point: (-0.50 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.449 ( 1.513 0.874 -2.898) 3.384 2.946 ( 2.348 1.356 -9.096) 9.492 3.555 ( 1.718 0.992 -0.461) 2.037 3.594 ( -1.075 -0.621 0.953) 1.565 5.123 ( -0.554 -0.320 0.743) 0.980 5.587 ( -3.388 -1.956 9.066) 9.874 6.036 ( -0.222 -0.128 -2.088) 2.103 6.254 ( -0.112 -0.064 -8.552) 8.553 6.703 ( -2.104 -1.215 2.510) 3.493 9.789 ( -0.094 -0.054 -0.404) 0.419 11.092 ( -2.798 -1.615 -1.486) 3.556 11.916 ( 0.863 0.498 0.284) 1.036 13.648 ( 0.178 0.103 0.082) 0.221 16.809 ( -2.910 -1.680 2.301) 4.073 17.471 ( 5.336 3.080 -1.958) 6.465======================= Grid point 431 (73/144) =======================q-point: (-0.43 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.424 ( -3.542 -2.045 -2.310) 4.697 2.876 ( -7.924 -4.575 -6.558) 11.257 3.517 ( -5.207 -3.006 0.831) 6.070 3.618 ( 3.128 1.806 -5.434) 6.525 5.042 ( -6.009 -3.469 1.631) 7.128 5.413 ( -10.803 -6.237 9.760) 15.839 6.013 ( -1.568 -0.905 -2.065) 2.747 6.255 ( 0.098 0.057 -8.322) 8.322 6.634 ( -3.393 -1.959 2.440) 4.615 9.925 ( 11.044 6.376 -0.373) 12.757 11.021 ( -1.466 -0.846 -0.079) 1.694 12.102 ( 12.778 7.377 -0.910) 14.783 13.607 ( -3.456 -1.995 0.176) 3.995 16.711 ( -5.283 -3.050 2.830) 6.725 17.582 ( 3.845 2.220 -2.809) 5.254======================= Grid point 432 (74/144) =======================q-point: (-0.36 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.285 ( -7.939 -4.584 0.354) 9.174 2.603 ( -14.216 -8.208 -3.061) 16.698 3.360 ( -7.545 -4.356 -0.340) 8.719 3.644 ( -2.600 -1.501 -12.137) 12.503 4.856 ( -9.188 -5.305 4.351) 11.467 5.095 ( -14.817 -8.554 9.194) 19.423 5.966 ( -2.290 -1.322 -2.093) 3.372 6.257 ( -0.061 -0.035 -9.337) 9.338 6.559 ( -2.317 -1.338 2.534) 3.685 10.274 ( 17.065 9.852 -0.238) 19.706 11.084 ( 7.350 4.243 2.150) 8.755 12.450 ( 15.290 8.827 -3.372) 17.974 13.499 ( -5.167 -2.983 0.399) 5.980 16.553 ( -8.092 -4.672 2.634) 9.708 17.648 ( 1.588 0.917 -2.839) 3.379======================= Grid point 433 (75/144) =======================q-point: (-0.29 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.056 ( -10.901 -6.294 4.830) 13.483 2.226 ( -16.933 -9.776 0.032) 19.553 3.175 ( -7.622 -4.400 -2.521) 9.155 3.431 ( -15.568 -8.988 -13.455) 22.454 4.540 ( -18.707 -10.801 9.665) 23.665 4.841 ( -4.158 -2.401 2.059) 5.224 5.910 ( -2.297 -1.326 -2.063) 3.361 6.237 ( -1.963 -1.133 -10.411) 10.654 6.559 ( 3.100 1.790 3.519) 5.020 10.687 ( 16.439 9.491 0.157) 18.983 11.381 ( 17.323 10.001 5.210) 20.670 12.797 ( 13.248 7.649 -7.596) 17.080 13.384 ( -3.967 -2.290 0.392) 4.597 16.310 ( -12.775 -7.376 1.536) 14.831 17.656 ( -0.823 -0.475 -2.356) 2.541======================= Grid point 434 (76/144) =======================q-point: (-0.21 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.780 ( -11.884 -6.861 10.159) 17.074 1.807 ( -17.797 -10.275 4.794) 21.102 2.948 ( -23.278 -13.440 -6.861) 27.742 3.010 ( -5.996 -3.462 -4.968) 8.521 4.030 ( -22.847 -13.191 8.024) 27.575 4.822 ( 1.031 0.595 -4.425) 4.582 5.860 ( -1.784 -1.030 -1.862) 2.777 6.158 ( -4.553 -2.629 -9.387) 10.759 6.736 ( 12.214 7.052 5.823) 15.258 11.024 ( 11.363 6.560 0.865) 13.149 11.885 ( 23.946 13.825 7.891) 28.754 13.061 ( 8.327 4.807 -13.819) 16.835 13.325 ( -0.824 -0.475 -0.137) 0.961 15.913 ( -21.176 -12.226 -1.483) 24.496 17.625 ( -1.187 -0.685 -0.565) 1.482======================= Grid point 435 (77/144) =======================q-point: (-0.14 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.400 ( -15.323 -8.847 13.645) 22.343 1.504 ( -10.855 -6.267 15.407) 19.862 2.389 ( -22.284 -12.866 4.716) 26.160 2.895 ( -3.576 -2.065 -6.839) 7.989 3.486 ( -21.874 -12.629 3.724) 25.531 4.851 ( 1.108 0.640 -10.690) 10.767 5.826 ( -1.057 -0.611 -1.526) 1.954 6.027 ( -6.137 -3.543 -7.260) 10.145 7.174 ( 25.497 14.721 12.034) 31.806 11.228 ( 5.991 3.459 1.621) 7.105 12.440 ( 18.787 10.846 6.085) 22.530 13.158 ( -0.867 -0.501 -20.294) 20.319 13.337 ( 1.426 0.823 -1.004) 1.929 15.284 ( -30.504 -17.612 -5.180) 35.602 17.640 ( 3.450 1.992 3.103) 5.049======================= Grid point 436 (78/144) =======================q-point: (-0.07 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.141 ( -5.152 -2.974 23.729) 24.463 1.276 ( -7.974 -4.604 19.993) 22.011 1.935 ( -14.669 -8.469 21.515) 27.383 2.838 ( -1.275 -0.736 -7.804) 7.942 3.031 ( -15.045 -8.687 -2.997) 17.630 4.871 ( 0.549 0.317 -15.053) 15.066 5.809 ( -0.394 -0.227 -1.222) 1.304 5.882 ( -5.445 -3.144 -3.736) 7.314 8.006 ( 44.134 25.481 15.928) 53.392 11.327 ( 2.688 1.552 2.058) 3.724 12.284 ( -39.689 -22.915 -15.260) 48.303 13.224 ( 9.946 5.743 -4.409) 12.302 13.373 ( 1.190 0.687 -1.698) 2.184 14.627 ( -19.542 -11.283 -3.068) 22.773 17.806 ( 9.391 5.422 4.121) 11.601======================= Grid point 438 (79/144) =======================q-point: ( 0.07 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.287 ( 4.843 13.003 16.907) 21.872 1.395 ( 2.423 11.626 20.059) 23.311 2.221 ( 9.167 19.014 5.801) 21.891 2.912 ( 4.552 3.480 -6.838) 8.922 3.349 ( 12.628 21.045 2.681) 24.689 4.874 ( 1.241 -0.523 -12.084) 12.158 5.825 ( 0.915 0.762 -1.485) 1.903 5.994 ( 4.346 6.495 -6.739) 10.319 7.368 ( -15.713 -29.834 13.737) 36.409 11.293 ( -0.389 -5.466 1.555) 5.696 12.531 ( -5.047 -8.216 0.850) 9.680 13.188 ( 3.608 -3.926 -13.907) 14.894 13.378 ( 2.260 2.059 -7.489) 8.089 15.104 ( 20.123 32.065 -6.719) 38.448 17.573 ( -13.082 -6.481 7.335) 16.338======================= Grid point 439 (80/144) =======================q-point: ( 0.14 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.546 ( 5.764 17.096 12.144) 21.748 1.633 ( 9.844 13.202 12.250) 20.525 2.610 ( 13.164 15.888 -5.477) 21.348 3.057 ( 5.421 7.105 -5.533) 10.511 3.861 ( 19.278 19.566 6.383) 28.200 4.913 ( 3.561 0.109 -6.912) 7.776 5.857 ( 1.495 1.254 -1.875) 2.706 6.142 ( 5.023 4.619 -9.300) 11.535 6.921 ( -9.282 -13.731 6.986) 17.986 11.168 ( -6.076 -8.596 0.687) 10.549 12.157 ( -14.328 -20.597 6.621) 25.949 13.143 ( -0.033 -9.501 -8.310) 12.623 13.410 ( -2.682 1.732 -10.408) 10.887 15.844 ( 25.810 23.677 -9.331) 36.247 17.292 ( -13.078 0.003 9.949) 16.433======================= Grid point 440 (81/144) =======================q-point: ( 0.21 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.837 ( 6.606 17.243 9.763) 20.888 1.988 ( 12.952 14.166 2.567) 19.366 2.989 ( 13.302 9.966 -8.153) 18.513 3.248 ( 5.521 10.328 -4.449) 12.527 4.387 ( 17.833 15.376 5.779) 24.245 5.014 ( 7.297 1.308 -1.012) 7.482 5.904 ( 1.996 1.755 -2.217) 3.461 6.249 ( 2.780 1.900 -10.329) 10.864 6.726 ( -2.447 -4.988 2.665) 6.162 10.885 ( -13.055 -12.632 -0.168) 18.167 11.690 ( -14.056 -17.829 5.054) 23.259 12.972 ( -6.068 -14.597 -8.354) 17.880 13.384 ( -2.217 5.750 -2.823) 6.778 16.441 ( 19.183 12.795 -10.037) 25.149 17.126 ( -7.371 3.519 11.709) 14.276======================= Grid point 441 (82/144) =======================q-point: ( 0.29 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.125 ( 5.920 15.857 5.486) 17.793 2.364 ( 12.423 13.567 -2.080) 18.513 3.273 ( 10.255 4.026 -5.889) 12.493 3.450 ( 3.888 11.130 -3.572) 12.319 4.780 ( 11.265 9.558 2.453) 14.975 5.211 ( 11.948 2.721 4.566) 13.077 5.961 ( 2.056 2.043 -2.375) 3.747 6.281 ( 0.196 -0.218 -9.991) 9.996 6.697 ( 1.304 -0.615 1.075) 1.799 10.467 ( -16.318 -15.137 -0.494) 22.263 11.323 ( -9.256 -11.324 2.117) 14.778 12.636 ( -13.071 -15.279 -4.926) 20.701 13.460 ( 2.350 7.277 -0.142) 7.648 16.784 ( 8.025 5.635 -10.435) 14.319 17.109 ( 1.206 4.749 12.192) 13.140======================= Grid point 442 (83/144) =======================q-point: ( 0.36 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.362 ( 3.233 13.563 1.698) 14.046 2.693 ( 9.534 11.115 -5.052) 15.491 3.444 ( 6.253 0.704 -2.774) 6.877 3.599 ( 0.687 9.455 -1.850) 9.658 5.005 ( 6.243 4.798 0.573) 7.895 5.446 ( 10.430 0.955 7.298) 12.766 6.014 ( 1.376 1.909 -2.349) 3.325 6.268 ( -0.600 -0.820 -9.307) 9.362 6.724 ( 1.038 0.383 1.423) 1.802 10.041 ( -12.872 -14.016 -0.380) 19.033 11.138 ( -2.418 -4.683 -0.288) 5.278 12.231 ( -14.093 -13.388 -1.381) 19.487 13.586 ( 2.752 6.746 0.089) 7.286 16.875 ( -0.510 2.561 -3.054) 4.019 17.242 ( 6.775 3.740 4.183) 8.797======================= Grid point 443 (84/144) =======================q-point: ( 0.43 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.510 ( -1.019 10.867 -0.761) 10.941 2.913 ( 4.452 5.758 -7.493) 10.446 3.522 ( 2.707 -0.368 -0.337) 2.753 3.670 ( -2.640 7.951 -0.584) 8.398 5.110 ( 2.031 0.889 0.445) 2.261 5.562 ( 3.252 -3.192 8.144) 9.332 6.044 ( 0.000 1.282 -2.265) 2.603 6.252 ( -0.158 -0.713 -8.595) 8.626 6.727 ( -1.109 0.009 2.306) 2.559 9.768 ( -3.060 -9.039 -0.226) 9.545 11.100 ( -0.112 -1.822 -1.365) 2.279 11.925 ( -5.569 -7.352 0.463) 9.235 13.675 ( -0.028 4.982 -0.103) 4.983 16.859 ( -3.070 1.104 1.034) 3.422 17.392 ( 6.311 2.188 -0.600) 6.707======================= Grid point 444 (85/144) =======================q-point: (-0.50 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.544 ( -6.115 7.908 -1.412) 10.096 2.945 ( -3.608 -1.499 -6.998) 8.015 3.538 ( -0.373 -1.891 -0.162) 1.934 3.686 ( -3.980 8.544 -2.259) 9.692 5.092 ( -3.017 -2.555 1.047) 4.089 5.492 ( -5.087 -6.750 8.689) 12.122 6.039 ( -1.528 0.377 -2.238) 2.736 6.249 ( 0.371 -0.393 -8.047) 8.065 6.683 ( -3.317 -0.562 2.564) 4.230 9.767 ( 9.178 -1.860 -0.198) 9.367 11.042 ( -2.889 -2.845 -0.686) 4.112 11.942 ( 9.920 1.675 0.154) 10.062 13.680 ( -3.922 2.766 -0.151) 4.802 16.790 ( -5.249 -0.075 2.233) 5.705 17.511 ( 5.313 0.582 -2.211) 5.784======================= Grid point 445 (86/144) =======================q-point: (-0.43 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.455 ( -10.916 4.486 0.149) 11.802 2.765 ( -11.572 -5.570 -4.127) 13.489 3.447 ( -6.005 -3.730 -0.534) 7.090 3.711 ( -3.333 6.103 -8.550) 11.021 4.959 ( -7.381 -4.003 2.807) 8.853 5.255 ( -12.056 -8.496 9.067) 17.313 6.001 ( -2.554 -0.312 -2.263) 3.427 6.254 ( 0.371 -0.029 -8.436) 8.444 6.608 ( -3.949 -0.417 2.315) 4.596 10.034 ( 18.009 4.224 -0.271) 18.500 11.012 ( 2.870 0.136 1.031) 3.053 12.232 ( 16.526 4.931 -1.460) 17.307 13.600 ( -6.776 1.169 -0.052) 6.877 16.670 ( -7.756 -0.720 2.220) 8.100 17.589 ( 3.919 -1.817 -2.343) 4.914======================= Grid point 446 (87/144) =======================q-point: (-0.36 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.254 ( -14.226 0.774 3.922) 14.777 2.445 ( -16.606 -6.435 -1.757) 17.896 3.272 ( -8.293 -4.533 -2.409) 9.753 3.620 ( -11.259 -1.233 -12.997) 17.240 4.756 ( -12.993 -4.096 7.541) 15.571 4.938 ( -11.037 -5.482 5.442) 13.471 5.947 ( -2.874 -0.557 -2.253) 3.694 6.255 ( -0.562 -0.004 -9.794) 9.811 6.557 ( -1.263 1.126 2.681) 3.171 10.447 ( 20.141 6.809 -0.248) 21.262 11.179 ( 13.068 4.725 3.661) 14.370 12.584 ( 16.597 4.085 -4.280) 17.621 13.483 ( -6.952 1.217 -0.261) 7.062 16.490 ( -11.640 -1.028 1.506) 11.782 17.609 ( 2.184 -4.944 -1.818) 5.703======================= Grid point 447 (88/144) =======================q-point: (-0.29 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.976 ( -15.347 -2.433 8.991) 17.952 2.055 ( -19.208 -6.238 1.154) 20.229 3.054 ( -10.197 -7.660 -5.977) 14.085 3.297 ( -19.260 -2.955 -9.531) 21.692 4.348 ( -23.358 -6.885 9.361) 26.089 4.836 ( -1.323 1.807 -0.961) 2.437 5.892 ( -2.555 -0.425 -2.100) 3.335 6.218 ( -3.514 -0.460 -10.114) 10.717 6.621 ( 6.247 3.755 3.828) 8.233 10.848 ( 16.203 6.072 0.228) 17.305 11.569 ( 22.631 7.717 6.588) 24.802 12.888 ( 13.460 1.745 -8.153) 15.833 13.400 ( -4.342 2.997 -1.754) 5.560 16.210 ( -18.850 -1.586 -0.524) 18.924 17.570 ( 1.339 -7.871 -0.388) 7.994======================= Grid point 448 (89/144) =======================q-point: (-0.21 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.641 ( -19.465 -5.641 7.002) 21.441 1.671 ( -14.285 -4.299 14.348) 20.698 2.671 ( -20.899 -9.506 -4.452) 23.387 3.025 ( -10.374 2.052 -5.735) 12.030 3.836 ( -26.189 -4.669 6.903) 27.483 4.855 ( 0.060 2.380 -6.885) 7.285 5.849 ( -1.856 -0.028 -1.803) 2.588 6.124 ( -6.306 -0.433 -8.893) 10.910 6.875 ( 17.387 5.332 7.408) 19.637 11.133 ( 9.807 3.906 1.028) 10.607 12.105 ( 26.785 6.885 7.914) 28.765 13.090 ( 7.730 0.420 -11.650) 13.987 13.389 ( -1.785 4.145 -5.899) 7.427 15.753 ( -30.595 -2.143 -4.655) 31.021 17.522 ( 4.159 -9.106 3.106) 10.481======================= Grid point 453 (90/144) =======================q-point: ( 0.14 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.919 ( 5.796 16.647 12.726) 21.741 1.970 ( 8.622 19.690 1.592) 21.554 2.933 ( 5.736 14.014 -8.507) 17.369 3.268 ( 6.686 13.594 -6.555) 16.506 4.286 ( 13.434 20.792 7.959) 26.002 4.905 ( 4.887 -0.670 -2.233) 5.414 5.891 ( 1.611 2.092 -2.186) 3.428 6.223 ( 2.714 2.971 -10.020) 10.798 6.693 ( -1.322 -7.903 3.567) 8.771 10.926 ( -7.403 -15.028 0.007) 16.752 11.686 ( -9.379 -22.862 6.653) 25.591 12.918 ( -4.699 -12.238 -7.141) 14.928 13.444 ( 1.265 2.244 -4.534) 5.215 16.260 ( 16.520 16.146 -4.821) 23.598 17.351 ( -11.391 4.688 4.940) 13.271======================= Grid point 454 (91/144) =======================q-point: ( 0.21 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.201 ( 5.973 16.544 9.329) 19.911 2.344 ( 9.638 19.964 -0.691) 22.179 3.159 ( 7.328 6.583 -7.481) 12.369 3.517 ( 4.194 14.800 -6.711) 16.783 4.700 ( 11.152 14.552 5.466) 19.131 5.026 ( 9.371 -0.056 2.246) 9.637 5.948 ( 2.012 2.496 -2.520) 4.078 6.270 ( 0.829 0.214 -9.762) 9.800 6.655 ( 1.967 -1.666 1.568) 3.017 10.559 ( -13.287 -18.790 -0.677) 23.023 11.332 ( -7.302 -15.672 4.129) 17.775 12.658 ( -8.308 -15.638 -4.237) 18.207 13.509 ( 1.414 6.479 -1.837) 6.881 16.653 ( 13.146 7.913 -6.486) 16.658 17.232 ( -7.643 5.875 7.362) 12.130======================= Grid point 455 (92/144) =======================q-point: ( 0.29 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.459 ( 4.230 15.220 5.755) 16.812 2.702 ( 6.965 19.027 -1.935) 20.354 3.325 ( 6.966 0.932 -4.634) 8.418 3.712 ( 0.853 13.833 -5.100) 14.768 4.961 ( 5.518 7.653 1.330) 9.528 5.233 ( 12.721 -0.708 5.945) 14.060 6.010 ( 1.754 2.599 -2.678) 4.124 6.268 ( -0.368 -0.943 -8.778) 8.837 6.697 ( 2.456 0.702 1.275) 2.855 10.106 ( -13.721 -19.490 -0.414) 23.839 11.118 ( -2.637 -7.880 1.418) 8.430 12.308 ( -11.643 -16.091 -1.385) 19.910 13.624 ( 2.310 8.275 -0.690) 8.619 16.881 ( 5.129 4.011 -7.084) 9.622 17.213 ( -0.311 4.814 7.774) 9.149======================= Grid point 456 (93/144) =======================q-point: ( 0.36 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.658 ( 0.869 13.840 2.884) 14.164 2.951 ( 1.176 13.367 -3.809) 13.949 3.437 ( 5.907 -1.085 -0.866) 6.068 3.833 ( -2.729 12.984 -3.689) 13.771 5.082 ( 2.507 2.445 0.109) 3.504 5.410 ( 8.941 -4.342 6.494) 11.873 6.058 ( 0.617 2.277 -2.668) 3.561 6.247 ( -0.446 -1.156 -7.932) 8.029 6.737 ( 0.619 0.990 2.062) 2.370 9.722 ( -6.805 -16.344 0.093) 17.704 11.067 ( 1.490 -1.773 -0.276) 2.332 11.953 ( -9.234 -13.305 0.617) 16.207 13.738 ( 0.687 7.566 -0.608) 7.622 16.936 ( -2.228 3.342 -2.029) 4.500 17.303 ( 5.259 2.018 2.215) 6.053======================= Grid point 457 (94/144) =======================q-point: ( 0.43 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.767 ( -4.564 13.110 1.341) 13.946 3.007 ( -3.971 3.031 -4.518) 6.735 3.508 ( 2.345 -0.719 0.918) 2.619 3.889 ( -5.568 12.667 -3.867) 14.367 5.102 ( -0.766 -1.584 0.446) 1.816 5.447 ( 1.962 -7.528 6.486) 10.128 6.073 ( -1.168 1.463 -2.645) 3.241 6.235 ( 0.353 -0.824 -7.350) 7.405 6.733 ( -2.034 0.612 2.645) 3.393 9.570 ( 5.577 -9.643 0.306) 11.144 11.064 ( -1.937 -1.377 -0.548) 2.439 11.792 ( 4.331 -5.436 1.184) 7.051 13.788 ( -2.910 5.505 -0.729) 6.269 16.897 ( -5.178 2.639 0.800) 5.867 17.413 ( 5.582 -0.267 -0.990) 5.676======================= Grid point 459 (95/144) =======================q-point: (-0.50 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.746 ( -11.981 10.502 2.334) 16.102 2.898 ( -7.856 -2.288 -3.831) 9.035 3.484 ( -2.682 -3.545 -0.158) 4.448 3.899 ( -7.139 10.627 -6.538) 14.375 5.029 ( -4.330 -2.915 2.020) 5.597 5.329 ( -5.600 -8.343 6.716) 12.086 6.049 ( -2.565 0.553 -2.692) 3.760 6.242 ( 0.837 -0.205 -7.400) 7.450 6.682 ( -3.958 0.492 2.466) 4.689 9.722 ( 17.453 -2.208 0.150) 17.593 10.994 ( -1.817 -1.487 0.423) 2.386 11.973 ( 15.704 1.076 0.347) 15.745 13.747 ( -6.540 3.256 -0.702) 7.340 16.811 ( -7.105 2.284 1.011) 7.531 17.487 ( 4.338 -2.926 -1.305) 5.393======================= Grid point 460 (96/144) =======================q-point: (-0.43 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.554 ( -15.958 2.187 5.153) 16.912 2.689 ( -14.783 0.364 -2.509) 14.999 3.356 ( -6.052 -5.034 -2.790) 8.352 3.823 ( -10.467 3.437 -10.323) 15.098 4.912 ( -6.848 0.535 4.911) 8.444 5.089 ( -11.577 -6.951 6.173) 14.847 5.999 ( -3.193 0.116 -2.665) 4.161 6.256 ( 0.577 0.234 -8.383) 8.406 6.618 ( -3.692 1.269 2.031) 4.401 10.102 ( 23.298 2.335 -0.303) 23.417 11.030 ( 6.670 1.615 2.227) 7.215 12.303 ( 18.095 2.077 -1.345) 18.263 13.637 ( -8.074 1.770 -0.800) 8.304 16.691 ( -9.436 2.918 0.125) 9.878 17.502 ( 2.588 -6.454 -0.296) 6.960======================= Grid point 461 (97/144) =======================q-point: (-0.36 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.254 ( -17.057 -1.933 8.254) 19.047 2.370 ( -20.211 -0.833 -0.412) 20.232 3.174 ( -9.058 -3.994 -6.134) 11.646 3.584 ( -15.957 -2.413 -10.428) 19.215 4.693 ( -19.221 -1.651 8.953) 21.268 4.907 ( -3.791 2.625 1.373) 4.811 5.942 ( -3.189 0.085 -2.485) 4.044 6.259 ( -0.912 0.398 -9.733) 9.784 6.599 ( 0.042 2.661 2.260) 3.491 10.550 ( 22.333 2.931 -0.550) 22.531 11.271 ( 16.617 3.998 4.752) 17.740 12.635 ( 16.507 1.469 -4.049) 17.060 13.518 ( -6.362 1.186 -1.769) 6.709 16.523 ( -13.920 4.296 -1.555) 14.651 17.448 ( 1.153 -10.066 1.559) 10.251======================= Grid point 469 (98/144) =======================q-point: ( 0.21 0.21 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.523 ( 5.320 14.767 5.143) 16.517 2.750 ( 11.646 17.584 2.335) 21.220 3.271 ( 0.969 4.686 -5.749) 7.480 3.822 ( 3.950 13.753 -8.749) 16.772 4.974 ( 5.176 11.389 5.522) 13.674 5.019 ( 7.837 -0.114 3.249) 8.484 6.004 ( 1.973 2.797 -2.857) 4.458 6.262 ( -0.101 -0.838 -8.400) 8.442 6.655 ( 3.278 1.398 1.562) 3.891 10.128 ( -12.700 -22.145 -0.437) 25.532 11.074 ( -2.268 -8.667 2.544) 9.313 12.325 ( -9.319 -16.503 -1.181) 18.989 13.654 ( 3.778 7.313 -1.203) 8.319 16.784 ( 9.463 5.220 -3.534) 11.370 17.341 ( -7.053 4.237 3.642) 8.998======================= Grid point 470 (99/144) =======================q-point: ( 0.29 0.21 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.745 ( 3.659 12.583 2.663) 13.372 3.105 ( 4.853 18.368 4.340) 19.487 3.312 ( 3.377 -2.025 -3.622) 5.350 4.005 ( 0.336 13.944 -7.174) 15.685 5.087 ( 0.694 4.300 0.448) 4.379 5.185 ( 9.948 -3.492 5.488) 11.886 6.065 ( 1.506 2.631 -3.073) 4.317 6.244 ( -0.577 -1.317 -7.161) 7.304 6.725 ( 2.249 1.869 2.020) 3.555 9.686 ( -10.501 -20.093 0.285) 22.673 11.019 ( 1.786 -1.262 0.885) 2.359 11.975 ( -10.151 -16.045 0.766) 19.002 13.791 ( 2.498 7.539 -1.105) 8.019 16.961 ( 4.574 3.925 -4.111) 7.296 17.291 ( -2.189 2.413 3.910) 5.089======================= Grid point 471 (100/144) =======================q-point: ( 0.36 0.21 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.912 ( 1.453 10.687 0.654) 10.805 3.182 ( -7.888 6.202 0.001) 10.034 3.436 ( 6.579 2.640 4.092) 8.185 4.119 ( -3.742 13.976 -6.640) 15.919 5.103 ( -1.009 -0.381 -0.112) 1.084 5.281 ( 6.976 -7.495 4.198) 11.066 6.105 ( -0.077 2.207 -3.151) 3.848 6.221 ( -0.116 -1.338 -6.287) 6.429 6.763 ( -0.096 1.403 2.691) 3.036 9.396 ( -0.716 -14.197 0.756) 14.235 11.078 ( 1.507 3.035 0.302) 3.402 11.685 ( -3.084 -12.499 1.689) 12.984 13.881 ( -0.549 5.842 -1.294) 6.008 17.017 ( -3.095 4.597 -1.223) 5.675 17.317 ( 3.788 -0.883 0.728) 3.957======================= Grid point 472 (101/144) =======================q-point: (-0.57 0.21 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.001 ( -3.261 4.240 -2.574) 5.936 3.056 ( -10.233 6.632 3.403) 12.660 3.489 ( -1.556 -1.596 3.814) 4.418 4.151 ( -7.605 10.974 -7.406) 15.268 5.059 ( -2.000 -1.664 1.264) 2.892 5.279 ( 1.620 -7.847 3.554) 8.766 6.101 ( -2.204 1.144 -3.192) 4.044 6.221 ( 1.082 -0.539 -6.137) 6.255 6.750 ( -2.566 0.937 2.793) 3.907 9.396 ( 12.684 -6.476 0.770) 14.263 11.053 ( -5.482 0.333 0.528) 5.517 11.699 ( 13.160 -3.558 1.538) 13.720 13.884 ( -4.497 3.397 -1.326) 5.790 16.969 ( -6.610 4.167 -0.105) 7.815 17.377 ( 4.472 -3.095 -0.483) 5.460======================= Grid point 473 (102/144) =======================q-point: (-0.50 0.21 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.808 ( -12.850 -2.867 1.869) 13.298 3.004 ( -12.825 10.225 2.496) 16.591 3.382 ( -3.845 -6.230 -0.995) 7.389 4.056 ( -11.197 2.867 -8.888) 14.580 5.020 ( -3.035 3.353 3.725) 5.859 5.176 ( -5.146 -5.919 3.689) 8.667 6.060 ( -3.116 0.455 -3.101) 4.419 6.241 ( 1.247 0.093 -6.966) 7.077 6.701 ( -3.775 1.195 2.229) 4.544 9.687 ( 22.632 -0.978 0.317) 22.656 10.987 ( -0.646 0.779 1.153) 1.534 11.983 ( 18.594 0.011 0.676) 18.606 13.796 ( -7.621 1.185 -1.159) 7.799 16.883 ( -7.670 4.328 -1.348) 8.909 17.395 ( 2.266 -5.597 0.945) 6.111======================= Grid point 484 (103/144) =======================q-point: ( 0.29 0.29 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.979 ( 2.553 9.738 -0.079) 10.068 3.240 ( 5.391 -3.880 -0.960) 6.711 3.423 ( 0.981 10.616 8.751) 13.793 4.260 ( 3.734 9.748 -8.654) 13.560 5.094 ( 5.117 -2.991 2.575) 6.462 5.152 ( -4.153 0.595 0.973) 4.306 6.116 ( 1.484 2.239 -3.485) 4.400 6.215 ( -0.820 -1.451 -5.647) 5.887 6.766 ( 1.530 1.774 2.767) 3.626 9.325 ( -7.763 -13.422 0.925) 15.533 11.069 ( 4.391 5.765 0.955) 7.310 11.653 ( -9.015 -14.565 1.684) 17.212 13.919 ( 2.449 4.467 -1.554) 5.325 17.049 ( 5.335 4.457 -1.728) 7.164 17.304 ( -3.885 -1.110 1.050) 4.175======================= Grid point 485 (104/144) =======================q-point: ( 0.36 0.29 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.093 ( -1.017 6.108 -1.558) 6.385 3.194 ( -2.055 -2.173 -0.893) 3.121 3.527 ( -0.990 3.331 12.025) 12.517 4.361 ( -3.602 7.414 -8.620) 11.927 5.080 ( -2.127 -0.781 0.550) 2.332 5.142 ( 4.586 -4.823 1.259) 6.773 6.148 ( -1.101 1.757 -3.787) 4.318 6.193 ( 0.818 -1.368 -4.908) 5.160 6.788 ( -0.571 0.764 3.047) 3.193 9.179 ( 3.332 -5.766 1.127) 6.755 11.188 ( -4.495 6.796 1.185) 8.234 11.445 ( 6.171 -9.895 1.833) 11.805 13.966 ( -1.193 2.129 -1.751) 3.004 17.122 ( -4.342 5.218 -0.640) 6.818 17.264 ( 3.705 -3.908 -0.159) 5.387======================= Grid point 633 (105/144) =======================q-point: ( 0.00 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.506 ( 0.000 -0.000 10.423) 10.423 1.506 ( -0.000 0.000 10.423) 10.423 2.311 ( -0.000 0.000 16.050) 16.050 2.675 ( 0.000 0.000 -5.271) 5.271 2.675 ( 0.000 0.000 -5.271) 5.271 4.570 ( 0.000 0.000 -9.916) 9.916 5.788 ( 0.000 -0.000 -0.501) 0.501 5.788 ( -0.000 0.000 -0.501) 0.501 8.895 ( -0.000 0.000 1.256) 1.256 11.402 ( 0.000 -0.000 0.962) 0.962 11.402 ( -0.000 0.000 0.962) 0.962 13.350 ( 0.000 -0.000 -0.870) 0.870 13.350 ( 0.000 0.000 -0.870) 0.870 14.379 ( 0.000 -0.000 -0.824) 0.824 17.974 ( -0.000 0.000 0.431) 0.431======================= Grid point 634 (106/144) =======================q-point: ( 0.07 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.521 ( 2.629 1.518 12.270) 12.640 1.667 ( 10.808 6.240 13.249) 18.202 2.110 ( -7.973 -4.603 0.387) 9.215 2.717 ( 3.042 1.756 -5.730) 6.721 3.045 ( 22.843 13.188 3.726) 26.639 4.598 ( 2.468 1.425 -9.108) 9.544 5.793 ( 0.395 0.228 -0.679) 0.817 5.830 ( 3.332 1.924 -1.191) 4.028 8.212 ( -40.431 -23.343 4.413) 46.894 11.385 ( -1.943 -1.122 0.126) 2.247 12.101 ( 38.580 22.274 -2.730) 44.632 13.204 ( -11.693 -6.751 -2.885) 13.807 13.326 ( -1.588 -0.917 -0.149) 1.840 14.577 ( 17.686 10.211 -1.124) 20.453 17.835 ( -10.409 -6.010 1.997) 12.185======================= Grid point 635 (107/144) =======================q-point: ( 0.14 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.628 ( 6.139 3.544 11.870) 13.826 1.849 ( 2.581 1.490 19.030) 19.262 2.175 ( 14.815 8.554 -11.909) 20.844 2.824 ( 5.965 3.444 -5.543) 8.841 3.632 ( 25.270 14.589 5.086) 29.619 4.690 ( 5.246 3.029 -7.586) 9.708 5.809 ( 0.937 0.541 -0.929) 1.426 5.930 ( 4.618 2.666 -3.018) 6.127 7.375 ( -27.613 -15.942 3.220) 32.047 11.295 ( -6.065 -3.502 -0.643) 7.033 12.579 ( -7.215 -4.166 8.290) 11.753 12.947 ( -1.727 -0.997 -17.150) 17.266 13.288 ( -1.192 -0.688 0.653) 1.524 15.218 ( 32.800 18.937 -3.014) 37.993 17.564 ( -10.553 -6.093 6.128) 13.640======================= Grid point 636 (108/144) =======================q-point: ( 0.21 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.803 ( 8.255 4.766 9.486) 13.448 1.955 ( 7.423 4.285 8.271) 11.911 2.611 ( 19.315 11.151 -4.578) 22.768 2.998 ( 8.424 4.863 -4.744) 10.822 4.212 ( 22.391 12.927 4.832) 26.302 4.847 ( 7.991 4.614 -6.600) 11.344 5.840 ( 1.660 0.959 -1.164) 2.243 6.032 ( 3.639 2.101 -4.846) 6.414 6.896 ( -13.055 -7.537 0.100) 15.075 11.078 ( -12.280 -7.090 -0.995) 14.215 12.110 ( -23.720 -13.695 2.665) 27.519 12.929 ( -4.305 -2.486 -11.190) 12.244 13.289 ( 1.564 0.903 1.122) 2.126 15.955 ( 26.436 15.263 -5.208) 30.967 17.379 ( -4.734 -2.733 10.224) 11.593======================= Grid point 637 (109/144) =======================q-point: ( 0.29 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.008 ( 8.587 4.958 6.228) 11.709 2.192 ( 11.730 6.773 3.842) 14.079 3.039 ( 15.756 9.097 -1.479) 18.253 3.212 ( 9.145 5.280 -3.509) 11.127 4.656 ( 14.225 8.213 3.342) 16.763 5.093 ( 12.907 7.452 -5.155) 15.770 5.887 ( 2.239 1.293 -1.299) 2.893 6.094 ( 1.539 0.889 -5.497) 5.777 6.714 ( -3.103 -1.791 -1.888) 4.050 10.716 ( -17.501 -10.104 -0.835) 20.225 11.579 ( -19.473 -11.243 -0.978) 22.506 12.736 ( -11.272 -6.508 -6.000) 14.332 13.365 ( 4.621 2.668 1.038) 5.435 16.446 ( 14.962 8.638 -6.234) 18.367 17.329 ( 0.071 0.041 11.883) 11.883======================= Grid point 638 (110/144) =======================q-point: ( 0.36 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.200 ( 7.205 4.160 3.078) 8.870 2.476 ( 11.290 6.518 1.547) 13.128 3.340 ( 9.350 5.398 -0.257) 10.800 3.417 ( 7.657 4.421 -2.085) 9.084 4.916 ( 8.495 4.905 0.717) 9.835 5.423 ( 13.213 7.629 -1.935) 15.380 5.942 ( 2.219 1.281 -1.288) 2.868 6.110 ( -0.044 -0.026 -4.935) 4.936 6.703 ( 1.311 0.757 -2.221) 2.688 10.282 ( -17.711 -10.225 -0.509) 20.457 11.220 ( -10.132 -5.850 -2.462) 11.955 12.418 ( -14.680 -8.476 -2.256) 17.101 13.491 ( 5.456 3.150 0.656) 6.334 16.704 ( 7.425 4.287 -5.027) 9.939 17.354 ( 1.574 0.909 9.598) 9.768======================= Grid point 639 (111/144) =======================q-point: ( 0.43 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.341 ( 4.376 2.526 0.517) 5.079 2.702 ( 7.143 4.124 -0.915) 8.299 3.495 ( 3.957 2.285 -0.001) 4.569 3.563 ( 4.247 2.452 -0.717) 4.956 5.078 ( 4.851 2.801 0.119) 5.603 5.673 ( 7.056 4.074 1.071) 8.218 5.986 ( 1.359 0.785 -1.146) 1.943 6.102 ( -0.435 -0.251 -4.578) 4.605 6.741 ( 1.260 0.727 -0.853) 1.686 9.923 ( -11.299 -6.523 -0.290) 13.050 11.088 ( -1.719 -0.992 -2.384) 3.102 12.081 ( -12.202 -7.045 -0.053) 14.089 13.604 ( 3.593 2.074 0.279) 4.158 16.825 ( 2.942 1.698 -2.068) 3.977 17.392 ( 1.629 0.940 4.558) 4.931======================= Grid point 640 (112/144) =======================q-point: (-0.50 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.402 ( 0.663 0.383 -1.296) 1.505 2.804 ( 1.166 0.673 -3.813) 4.044 3.545 ( 0.466 0.269 -0.321) 0.626 3.610 ( -0.463 -0.267 0.417) 0.678 5.136 ( -0.173 -0.100 0.378) 0.428 5.738 ( -1.715 -0.990 4.612) 5.019 6.002 ( -0.098 -0.056 -0.939) 0.946 6.099 ( 0.291 0.168 -4.955) 4.967 6.746 ( -0.980 -0.566 1.253) 1.688 9.782 ( -0.042 -0.024 -0.179) 0.186 11.070 ( -1.190 -0.687 -0.556) 1.482 11.920 ( 0.324 0.187 0.102) 0.388 13.649 ( 0.079 0.045 0.036) 0.098 16.846 ( -1.169 -0.675 1.044) 1.706 17.438 ( 2.273 1.312 -0.918) 2.780======================= Grid point 642 (113/144) =======================q-point: (-0.43 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.372 ( -3.069 -1.772 -2.303) 4.226 2.748 ( -5.867 -3.387 -4.908) 8.365 3.525 ( -2.208 -1.275 -3.031) 3.961 3.541 ( -5.160 -2.979 1.264) 6.090 5.070 ( -5.101 -2.945 0.893) 5.957 5.601 ( -9.507 -5.489 7.241) 13.150 5.982 ( -1.511 -0.872 -0.760) 1.903 6.108 ( 0.200 0.115 -4.661) 4.667 6.697 ( -2.832 -1.635 3.033) 4.461 9.921 ( 11.150 6.437 -0.065) 12.875 11.041 ( 0.335 0.193 1.855) 1.895 12.086 ( 11.792 6.808 -0.543) 13.627 13.608 ( -3.402 -1.964 -0.082) 3.929 16.774 ( -4.779 -2.759 2.858) 6.214 17.496 ( 2.270 1.311 -4.953) 5.604======================= Grid point 643 (114/144) =======================q-point: (-0.36 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.262 ( -5.996 -3.462 -2.397) 7.327 2.535 ( -11.487 -6.632 -3.372) 13.687 3.375 ( -8.381 -4.839 1.637) 9.815 3.419 ( -7.414 -4.280 -7.952) 11.684 4.913 ( -7.613 -4.396 1.265) 8.882 5.300 ( -15.157 -8.751 9.001) 19.681 5.935 ( -2.280 -1.316 -0.674) 2.717 6.104 ( -0.572 -0.330 -4.201) 4.252 6.634 ( -1.822 -1.052 4.011) 4.529 10.274 ( 17.376 10.032 0.218) 20.065 11.151 ( 9.552 5.515 3.789) 11.663 12.403 ( 13.528 7.810 -0.871) 15.645 13.501 ( -5.173 -2.987 -0.204) 5.977 16.619 ( -8.326 -4.807 3.478) 10.224 17.535 ( 0.877 0.506 -7.441) 7.510======================= Grid point 644 (115/144) =======================q-point: (-0.29 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.096 ( -7.674 -4.431 -1.415) 8.973 2.234 ( -12.926 -7.463 0.019) 14.926 3.145 ( -15.442 -8.915 -11.315) 21.118 3.158 ( -9.404 -5.430 1.133) 10.918 4.682 ( -14.138 -8.163 2.068) 16.456 4.941 ( -11.970 -6.911 7.779) 15.861 5.879 ( -2.228 -1.286 -0.638) 2.650 6.077 ( -1.789 -1.033 -3.920) 4.432 6.646 ( 3.661 2.113 4.250) 5.994 10.697 ( 17.028 9.831 0.791) 19.678 11.505 ( 19.798 11.430 5.660) 23.551 12.691 ( 10.001 5.774 -1.848) 11.695 13.382 ( -4.282 -2.472 -0.509) 4.970 16.357 ( -14.301 -8.256 2.919) 16.769 17.539 ( -0.220 -0.127 -8.193) 8.197======================= Grid point 645 (116/144) =======================q-point: (-0.21 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.906 ( -8.017 -4.628 0.699) 9.283 1.950 ( -10.257 -5.922 7.045) 13.781 2.714 ( -19.514 -11.267 -12.412) 25.725 2.944 ( -8.125 -4.691 -0.383) 9.389 4.208 ( -23.479 -13.556 6.082) 27.785 4.764 ( -4.870 -2.812 0.042) 5.624 5.833 ( -1.609 -0.929 -0.575) 1.944 6.016 ( -3.285 -1.897 -3.391) 5.088 6.849 ( 14.157 8.173 4.350) 16.916 11.050 ( 12.022 6.941 1.486) 13.961 12.063 ( 25.833 14.915 7.212) 30.689 12.854 ( 2.966 1.712 -4.480) 5.639 13.312 ( -1.415 -0.817 -0.999) 1.916 15.901 ( -24.395 -14.085 0.562) 28.175 17.549 ( 1.676 0.968 -6.120) 6.419======================= Grid point 646 (117/144) =======================q-point: (-0.14 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.723 ( -7.031 -4.060 3.733) 8.936 1.757 ( -6.288 -3.630 18.527) 19.899 2.286 ( -14.239 -8.221 -13.118) 21.033 2.783 ( -5.253 -3.033 -2.403) 6.524 3.620 ( -24.980 -14.422 6.199) 29.503 4.664 ( -3.657 -2.111 -5.397) 6.853 5.804 ( -0.854 -0.493 -0.486) 1.100 5.924 ( -4.195 -2.422 -2.468) 5.436 7.355 ( 28.716 16.579 4.990) 33.532 11.267 ( 6.322 3.650 1.843) 7.530 12.636 ( 11.960 6.905 12.362) 18.535 12.809 ( -0.465 -0.268 -13.558) 13.569 13.310 ( 0.940 0.543 -1.353) 1.735 15.210 ( -31.439 -18.151 -1.851) 36.350 17.647 ( 6.797 3.924 -1.943) 8.085======================= Grid point 647 (118/144) =======================q-point: (-0.07 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.580 ( -4.738 -2.736 7.213) 9.054 1.596 ( -7.207 -4.161 17.267) 19.168 2.152 ( 3.869 2.234 -0.793) 4.537 2.695 ( -2.154 -1.243 -4.158) 4.845 3.046 ( -22.293 -12.871 3.431) 25.970 4.594 ( -2.021 -1.167 -8.817) 9.121 5.791 ( -0.288 -0.166 -0.441) 0.552 5.831 ( -3.238 -1.870 -1.260) 3.946 8.210 ( 40.752 23.528 4.544) 47.275 11.369 ( 2.573 1.486 1.614) 3.381 12.110 ( -38.800 -22.401 -3.460) 44.936 13.177 ( 13.990 8.077 -0.395) 16.159 13.339 ( 1.082 0.625 -1.303) 1.805 14.579 ( -17.841 -10.301 -1.318) 20.643 17.850 ( 8.749 5.052 0.578) 10.120======================= Grid point 649 (119/144) =======================q-point: ( 0.07 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.624 ( 0.943 7.562 11.019) 13.397 1.793 ( 7.509 4.992 18.552) 20.627 2.139 ( 0.529 10.317 -12.427) 16.160 2.779 ( 4.432 4.752 -4.551) 7.933 3.462 ( 14.604 24.535 5.471) 29.072 4.650 ( 2.867 3.466 -7.270) 8.549 5.801 ( 0.570 0.618 -0.668) 1.074 5.899 ( 2.627 4.300 -2.312) 5.544 7.559 ( -18.256 -32.701 4.545) 37.726 11.318 ( -1.784 -5.262 0.689) 5.599 12.592 ( 5.296 12.976 3.920) 14.553 12.919 ( -4.296 -16.346 -8.898) 19.100 13.317 ( -0.931 -0.124 -0.978) 1.356 15.013 ( 17.711 30.524 -2.144) 35.355 17.664 ( -7.865 -8.623 1.959) 11.835======================= Grid point 650 (120/144) =======================q-point: ( 0.14 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.771 ( 5.123 10.056 8.714) 14.258 1.931 ( 3.217 7.446 11.674) 14.215 2.429 ( 13.802 14.665 -8.400) 21.820 2.940 ( 6.147 7.890 -4.597) 11.008 4.006 ( 18.658 20.476 5.351) 28.214 4.766 ( 5.701 4.008 -5.873) 9.114 5.825 ( 1.164 1.086 -0.982) 1.870 5.997 ( 3.308 3.453 -3.983) 6.223 7.017 ( -12.969 -16.362 1.903) 20.965 11.171 ( -7.145 -8.641 -0.378) 11.219 12.300 ( -17.371 -21.171 5.636) 27.959 12.902 ( 1.763 -3.749 -10.607) 11.387 13.316 ( -0.635 2.844 -0.818) 3.027 15.709 ( 23.145 25.694 -3.537) 34.762 17.455 ( -7.113 -3.756 5.682) 9.849======================= Grid point 651 (121/144) =======================q-point: ( 0.21 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.004 ( 5.805 14.518 5.722) 16.650 2.106 ( 6.405 10.020 6.160) 13.393 2.841 ( 16.161 10.370 -3.654) 19.546 3.155 ( 7.001 10.286 -3.788) 13.006 4.506 ( 15.256 14.860 4.669) 21.803 4.944 ( 9.980 4.489 -5.341) 12.177 5.866 ( 1.811 1.593 -1.224) 2.704 6.075 ( 2.131 1.926 -5.169) 5.913 6.749 ( -4.802 -5.896 -0.610) 7.628 10.874 ( -13.379 -12.834 -0.792) 18.557 11.764 ( -17.605 -18.557 1.129) 25.604 12.799 ( -5.269 -9.057 -6.372) 12.264 13.361 ( 1.181 5.225 0.084) 5.358 16.282 ( 16.444 15.143 -4.998) 22.906 17.348 ( -2.632 -0.254 9.135) 9.510======================= Grid point 652 (122/144) =======================q-point: ( 0.29 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.236 ( 1.751 16.597 4.274) 17.228 2.367 ( 10.261 9.929 2.185) 14.444 3.186 ( 12.900 5.217 -1.278) 13.974 3.385 ( 5.818 10.830 -2.399) 12.526 4.829 ( 8.288 8.159 1.871) 11.779 5.229 ( 15.038 5.234 -2.955) 16.194 5.920 ( 2.088 1.897 -1.339) 3.122 6.110 ( 0.414 0.636 -5.052) 5.108 6.689 ( 0.605 -0.366 -1.840) 1.971 10.454 ( -16.116 -15.148 -0.624) 22.126 11.334 ( -12.044 -11.617 -1.331) 16.786 12.545 ( -10.754 -11.389 -3.155) 15.978 13.465 ( 3.277 6.489 0.474) 7.285 16.621 ( 8.851 7.954 -5.427) 13.079 17.339 ( 0.689 0.786 9.763) 9.819======================= Grid point 653 (123/144) =======================q-point: ( 0.36 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.410 ( -0.938 15.225 2.276) 15.423 2.632 ( 7.655 8.520 -0.242) 11.456 3.409 ( 7.945 2.133 -0.170) 8.228 3.566 ( 2.599 9.022 -1.203) 9.466 5.015 ( 5.734 4.271 0.114) 7.151 5.524 ( 12.412 1.853 -0.253) 12.552 5.973 ( 1.585 1.782 -1.297) 2.714 6.111 ( -0.567 0.089 -4.443) 4.480 6.724 ( 1.821 1.343 -1.390) 2.655 10.033 ( -12.729 -13.743 -0.295) 18.735 11.110 ( -3.784 -4.508 -2.252) 6.302 12.209 ( -12.343 -11.265 -0.610) 16.722 13.591 ( 2.824 6.169 0.311) 6.791 16.794 ( 4.002 4.368 -3.665) 6.967 17.369 ( 1.596 0.394 6.712) 6.910======================= Grid point 654 (124/144) =======================q-point: ( 0.43 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.511 ( -4.292 13.072 0.562) 13.770 2.796 ( 2.583 4.847 -2.793) 6.161 3.520 ( 2.989 0.494 0.176) 3.035 3.660 ( -1.264 6.582 -0.422) 6.715 5.117 ( 2.423 0.849 0.127) 2.571 5.682 ( 5.463 -3.227 2.550) 6.838 6.007 ( 0.251 1.177 -1.089) 1.624 6.102 ( -0.343 0.214 -4.441) 4.459 6.757 ( 0.049 0.861 0.294) 0.911 9.765 ( -3.143 -8.671 -0.112) 9.223 11.068 ( 0.323 -0.932 -1.532) 1.822 11.935 ( -5.471 -6.710 0.443) 8.668 13.675 ( -0.021 4.532 0.044) 4.533 16.863 ( 0.019 1.990 -0.585) 2.075 17.405 ( 2.232 0.166 1.675) 2.795======================= Grid point 655 (125/144) =======================q-point: (-0.50 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.523 ( -8.048 10.563 -0.631) 13.295 2.816 ( -3.507 0.450 -4.446) 5.681 3.529 ( -1.243 -1.786 -0.619) 2.262 3.658 ( -5.384 4.813 -0.439) 7.235 5.112 ( -2.311 -2.066 0.664) 3.171 5.648 ( -2.903 -7.388 5.402) 9.601 6.004 ( -1.333 0.199 -0.867) 1.603 6.106 ( 0.261 0.406 -4.543) 4.569 6.736 ( -2.554 -0.305 2.095) 3.317 9.764 ( 9.005 -1.597 -0.066) 9.146 11.043 ( -1.316 -1.661 0.741) 2.245 11.941 ( 8.832 1.608 -0.179) 8.979 13.677 ( -3.748 2.394 -0.140) 4.449 16.836 ( -3.898 -0.192 1.930) 4.354 17.454 ( 2.966 0.085 -2.857) 4.119======================= Grid point 656 (126/144) =======================q-point: (-0.43 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.444 ( -11.302 7.976 -1.078) 13.875 2.678 ( -10.026 -3.263 -3.886) 11.237 3.432 ( -5.583 -5.378 -1.411) 7.879 3.574 ( -8.744 3.372 -3.187) 9.899 5.003 ( -6.300 -2.981 1.307) 7.091 5.438 ( -10.311 -9.741 7.389) 15.994 5.967 ( -2.392 -0.559 -0.758) 2.571 6.111 ( -0.200 0.252 -4.213) 4.225 6.672 ( -3.402 -0.722 3.260) 4.767 10.030 ( 18.008 4.210 -0.035) 18.493 11.054 ( 4.751 1.133 2.695) 5.579 12.209 ( 15.046 4.839 -0.602) 15.816 13.597 ( -6.553 0.723 -0.254) 6.598 16.727 ( -7.216 -1.615 2.980) 7.972 17.501 ( 2.392 -0.973 -5.639) 6.202======================= Grid point 657 (127/144) =======================q-point: (-0.36 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.290 ( -13.366 5.309 -0.672) 14.398 2.413 ( -13.891 -4.927 -1.584) 14.824 3.223 ( -9.541 -8.525 -2.986) 13.139 3.397 ( -13.526 0.546 -5.670) 14.677 4.842 ( -9.394 -1.958 1.084) 9.657 5.101 ( -14.474 -9.740 8.494) 19.404 5.913 ( -2.694 -0.791 -0.739) 2.903 6.100 ( -1.275 -0.029 -4.058) 4.254 6.628 ( -0.392 0.452 3.630) 3.679 10.445 ( 20.664 6.501 0.186) 21.663 11.270 ( 15.530 5.643 4.378) 17.093 12.523 ( 13.932 3.742 -1.155) 14.472 13.476 ( -6.972 0.299 -0.476) 6.995 16.538 ( -11.808 -2.714 2.940) 12.468 17.514 ( 1.194 -2.600 -6.793) 7.371======================= Grid point 658 (128/144) =======================q-point: (-0.29 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.069 ( -14.047 -1.035 -0.113) 14.086 2.128 ( -12.944 -0.865 3.837) 13.528 2.902 ( -15.195 -11.205 -7.906) 20.468 3.136 ( -14.396 0.293 -3.312) 14.775 4.521 ( -22.169 -6.619 4.681) 23.605 4.842 ( -6.572 -2.310 2.613) 7.440 5.860 ( -2.291 -0.587 -0.727) 2.475 6.061 ( -2.856 -0.392 -3.920) 4.866 6.703 ( 7.737 2.989 3.525) 9.012 10.858 ( 17.234 5.654 0.681) 18.151 11.712 ( 25.144 7.906 5.799) 26.988 12.760 ( 9.112 1.368 -2.853) 9.646 13.373 ( -4.833 1.002 -0.954) 5.027 16.220 ( -20.565 -4.400 1.421) 21.078 17.503 ( 1.661 -3.322 -5.591) 6.712======================= Grid point 659 (129/144) =======================q-point: (-0.21 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.815 ( -10.471 -3.663 5.835) 12.534 1.923 ( -10.484 1.537 9.555) 14.268 2.482 ( -18.210 -9.053 -11.133) 23.184 2.918 ( -10.434 0.769 -2.973) 10.876 4.000 ( -27.440 -5.494 6.173) 28.657 4.734 ( -5.247 0.034 -3.302) 6.200 5.821 ( -1.532 -0.179 -0.685) 1.688 5.990 ( -4.479 -0.518 -3.354) 5.620 6.997 ( 21.052 4.896 3.727) 21.932 11.155 ( 10.740 3.182 1.032) 11.249 12.287 ( 28.872 5.978 7.346) 30.386 12.859 ( 0.370 0.228 -7.257) 7.270 13.326 ( -1.866 0.994 -1.425) 2.549 15.689 ( -32.811 -5.276 -1.316) 33.259 17.532 ( 5.756 -2.579 -1.729) 6.540======================= Grid point 664 (130/144) =======================q-point: ( 0.14 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.028 ( 6.733 14.259 2.733) 16.004 2.148 ( 6.266 12.743 7.448) 16.035 2.747 ( 7.004 15.503 -7.005) 18.398 3.147 ( 7.320 11.897 -3.838) 14.486 4.444 ( 11.819 21.096 5.466) 24.792 4.847 ( 5.234 3.751 -2.561) 6.930 5.856 ( 1.287 1.910 -0.993) 2.508 6.061 ( 1.973 2.640 -4.420) 5.514 6.750 ( -3.743 -8.935 1.571) 9.814 10.924 ( -8.389 -15.497 -0.138) 17.623 11.812 ( -12.214 -23.941 4.057) 27.181 12.780 ( -3.415 -8.082 -4.495) 9.859 13.388 ( 2.021 4.088 -1.153) 4.704 16.191 ( 13.366 19.725 -1.681) 23.886 17.418 ( -4.952 -0.034 1.543) 5.187======================= Grid point 665 (131/144) =======================q-point: ( 0.21 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.318 ( 8.429 13.129 1.459) 15.670 2.407 ( 3.617 20.263 5.335) 21.263 3.027 ( 10.306 7.614 -3.527) 13.290 3.406 ( 6.427 13.292 -3.367) 15.143 4.804 ( 6.710 13.555 4.084) 15.666 5.024 ( 11.683 3.151 -2.584) 12.373 5.906 ( 1.837 2.306 -1.255) 3.204 6.108 ( 0.923 1.156 -4.699) 4.927 6.671 ( 0.342 -1.513 -0.193) 1.563 10.544 ( -13.342 -18.851 -0.602) 23.103 11.394 ( -10.427 -16.283 1.194) 19.373 12.579 ( -7.200 -12.038 -2.633) 14.272 13.486 ( 2.732 6.792 -0.359) 7.330 16.553 ( 9.464 10.890 -3.099) 14.757 17.361 ( -2.187 1.266 4.933) 5.542======================= Grid point 666 (132/144) =======================q-point: ( 0.29 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.565 ( 4.958 11.362 3.560) 12.898 2.682 ( 0.796 22.830 -0.134) 22.844 3.264 ( 10.347 2.400 -0.457) 10.631 3.631 ( 3.342 12.374 -2.325) 13.027 4.983 ( 3.387 6.537 0.595) 7.386 5.294 ( 13.873 0.764 -0.294) 13.897 5.965 ( 1.817 2.388 -1.398) 3.311 6.121 ( -0.206 0.344 -4.213) 4.232 6.703 ( 2.258 1.692 -0.794) 2.931 10.097 ( -13.342 -19.039 -0.313) 23.251 11.126 ( -4.997 -7.930 -0.797) 9.407 12.284 ( -10.350 -13.569 -0.770) 17.083 13.617 ( 2.857 7.838 -0.005) 8.342 16.770 ( 5.185 6.533 -3.732) 9.138 17.355 ( 0.062 0.587 5.818) 5.847======================= Grid point 667 (133/144) =======================q-point: ( 0.36 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.733 ( 0.099 12.174 3.968) 12.805 2.868 ( -3.043 16.170 -3.799) 16.887 3.443 ( 6.906 1.719 1.364) 7.246 3.773 ( -0.758 10.665 -1.699) 10.826 5.082 ( 2.575 2.069 -0.290) 3.316 5.493 ( 10.169 -4.775 1.143) 11.292 6.014 ( 0.903 2.051 -1.345) 2.613 6.114 ( -0.656 0.178 -3.780) 3.841 6.760 ( 1.299 2.052 -0.051) 2.429 9.724 ( -6.709 -15.783 0.048) 17.150 11.048 ( 0.576 -1.059 -1.400) 1.847 11.966 ( -8.613 -12.046 0.588) 14.820 13.731 ( 0.829 6.951 -0.095) 7.001 16.887 ( 1.387 4.676 -2.260) 5.376 17.368 ( 1.359 -0.644 3.453) 3.767======================= Grid point 668 (134/144) =======================q-point: ( 0.43 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.816 ( -5.781 13.525 3.367) 15.089 2.907 ( -5.681 6.968 -4.772) 10.178 3.528 ( 0.597 0.828 0.702) 1.239 3.824 ( -4.818 8.907 -1.892) 10.302 5.112 ( 0.155 -1.237 0.312) 1.285 5.550 ( 4.061 -9.074 2.847) 10.341 6.032 ( -0.898 1.166 -1.060) 1.814 6.109 ( -0.103 0.429 -3.776) 3.802 6.777 ( -1.389 1.069 1.235) 2.144 9.575 ( 5.331 -9.206 0.152) 10.640 11.056 ( -1.144 -0.102 -0.211) 1.168 11.811 ( 3.499 -5.207 0.505) 6.294 13.777 ( -2.732 4.936 -0.309) 5.650 16.911 ( -2.982 2.729 0.412) 4.063 17.396 ( 2.850 -1.087 -0.505) 3.092======================= Grid point 670 (135/144) =======================q-point: (-0.50 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.793 ( -13.319 13.769 1.557) 19.219 2.822 ( -7.530 0.669 -2.718) 8.034 3.475 ( -4.798 -3.532 -1.058) 6.051 3.786 ( -8.592 6.713 -3.329) 11.401 5.066 ( -3.247 -1.754 1.321) 3.920 5.454 ( -3.150 -10.619 4.534) 11.968 6.008 ( -2.339 0.198 -0.918) 2.521 6.116 ( 0.115 0.525 -3.772) 3.810 6.735 ( -3.687 0.163 2.178) 4.286 9.724 ( 16.990 -2.043 0.027) 17.112 11.015 ( -0.536 -0.767 1.523) 1.788 11.975 ( 14.542 1.350 -0.160) 14.606 13.735 ( -6.276 2.788 -0.440) 6.881 16.844 ( -6.303 0.999 1.873) 6.651 17.438 ( 2.974 -1.674 -3.125) 4.628======================= Grid point 671 (136/144) =======================q-point: (-0.43 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.613 ( -12.753 -1.239 -0.905) 12.845 2.665 ( -17.255 10.435 1.313) 20.208 3.300 ( -7.899 -7.465 -2.750) 11.211 3.649 ( -12.415 3.095 -4.945) 13.717 4.976 ( -5.973 1.105 1.474) 6.251 5.226 ( -10.163 -9.944 5.761) 15.342 5.959 ( -2.970 -0.217 -0.927) 3.119 6.118 ( -0.489 0.362 -3.876) 3.923 6.668 ( -3.363 0.269 2.378) 4.127 10.096 ( 22.957 2.115 -0.205) 23.055 11.087 ( 8.738 1.802 2.701) 9.321 12.282 ( 16.211 2.204 -0.560) 16.369 13.622 ( -8.084 1.284 -0.526) 8.203 16.714 ( -9.064 0.451 1.864) 9.265 17.456 ( 1.680 -3.139 -3.749) 5.170======================= Grid point 672 (137/144) =======================q-point: (-0.36 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.335 ( -15.680 -2.295 -0.035) 15.847 2.423 ( -18.149 5.191 3.698) 19.236 3.050 ( -11.580 -6.864 -4.889) 14.322 3.413 ( -15.317 0.508 -4.672) 16.021 4.837 ( -16.147 0.222 2.684) 16.370 4.943 ( -7.637 -3.349 3.362) 8.991 5.903 ( -2.908 -0.159 -0.984) 3.074 6.102 ( -1.662 0.236 -4.227) 4.548 6.647 ( 0.976 1.186 1.992) 2.516 10.540 ( 22.732 2.479 -0.256) 22.868 11.367 ( 19.084 3.318 3.586) 19.699 12.569 ( 13.465 1.130 -1.716) 13.621 13.491 ( -7.170 0.597 -0.764) 7.236 16.516 ( -14.265 0.565 0.683) 14.292 17.437 ( 0.894 -4.287 -2.281) 4.938======================= Grid point 680 (138/144) =======================q-point: ( 0.21 0.21 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.580 ( 5.789 12.185 0.811) 13.514 2.838 ( 12.562 19.119 4.203) 23.260 3.165 ( 1.444 6.519 -3.543) 7.559 3.677 ( 6.309 12.257 -4.209) 14.413 5.035 ( 1.038 6.024 1.257) 6.240 5.092 ( 8.374 5.940 2.227) 10.506 5.958 ( 1.739 2.669 -1.228) 3.414 6.123 ( 0.328 0.378 -3.940) 3.972 6.681 ( 2.323 2.140 0.737) 3.243 10.118 ( -12.429 -21.563 -0.343) 24.891 11.119 ( -4.345 -9.666 1.333) 10.682 12.304 ( -8.241 -14.435 -0.632) 16.634 13.636 ( 4.066 7.396 -0.452) 8.451 16.739 ( 6.197 7.436 -0.969) 9.728 17.388 ( -2.708 0.999 1.012) 3.059======================= Grid point 681 (139/144) =======================q-point: ( 0.29 0.21 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.785 ( 4.121 10.015 1.348) 10.913 3.154 ( -4.816 18.129 -1.758) 18.840 3.304 ( 12.452 4.665 3.942) 13.869 3.879 ( 2.438 11.243 -3.848) 12.131 5.092 ( -0.465 3.795 -0.168) 3.827 5.261 ( 9.108 -3.738 1.496) 9.959 6.015 ( 1.492 2.422 -1.402) 3.172 6.124 ( -0.337 0.018 -3.401) 3.418 6.753 ( 2.246 2.912 0.473) 3.708 9.690 ( -10.167 -19.431 0.090) 21.930 11.028 ( 0.421 -1.079 -0.150) 1.168 11.989 ( -9.337 -14.857 0.455) 17.553 13.775 ( 2.630 7.081 -0.377) 7.563 16.899 ( 3.838 6.105 -1.939) 7.467 17.356 ( -1.170 -0.775 2.344) 2.732======================= Grid point 682 (140/144) =======================q-point: ( 0.36 0.21 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.927 ( 1.000 7.948 0.889) 8.060 3.158 ( -6.446 6.933 -1.841) 9.644 3.551 ( 2.578 10.745 5.264) 12.239 3.992 ( -2.209 9.991 -4.373) 11.127 5.100 ( -0.420 -0.223 -0.354) 0.593 5.342 ( 7.438 -9.209 1.427) 11.923 6.055 ( 0.193 1.837 -1.385) 2.308 6.116 ( -0.401 -0.007 -3.011) 3.038 6.804 ( 0.221 2.056 0.973) 2.286 9.408 ( -0.735 -13.759 0.353) 13.783 11.078 ( 1.203 4.053 -0.310) 4.239 11.715 ( -3.077 -12.161 0.974) 12.583 13.861 ( -0.441 5.292 -0.515) 5.336 16.992 ( -0.753 5.612 -1.010) 5.752 17.336 ( 1.355 -2.560 1.028) 3.074======================= Grid point 683 (141/144) =======================q-point: (-0.57 0.21 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.954 ( -5.395 2.831 -1.787) 6.349 3.115 ( -6.134 8.534 2.301) 10.758 3.576 ( -8.123 3.689 3.096) 9.443 4.002 ( -6.876 7.285 -5.454) 11.406 5.085 ( -0.480 -0.489 1.041) 1.246 5.337 ( 3.426 -10.432 1.736) 11.116 6.052 ( -1.901 0.736 -1.192) 2.361 6.117 ( 0.265 0.340 -3.042) 3.072 6.798 ( -2.526 0.908 1.498) 3.074 9.408 ( 12.310 -6.242 0.333) 13.806 11.067 ( -5.064 1.026 0.704) 5.214 11.721 ( 12.414 -3.394 0.446) 12.877 13.863 ( -4.237 3.029 -0.631) 5.246 16.975 ( -5.877 3.279 0.619) 6.759 17.359 ( 3.591 -2.358 -1.123) 4.440======================= Grid point 684 (142/144) =======================q-point: (-0.50 0.21 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.810 ( -10.648 -0.874 -0.967) 10.727 3.083 ( -12.028 12.589 4.157) 17.901 3.369 ( -10.726 -7.232 -1.118) 12.984 3.892 ( -10.913 2.605 -5.356) 12.433 5.074 ( -2.472 3.155 1.594) 4.313 5.248 ( -2.721 -8.103 2.516) 8.911 6.012 ( -2.873 0.194 -1.153) 3.102 6.125 ( 0.083 0.263 -3.363) 3.374 6.742 ( -4.102 0.508 1.458) 4.383 9.691 ( 21.911 -0.942 0.058) 21.932 11.013 ( 0.343 0.437 1.182) 1.306 11.992 ( 17.366 0.331 0.130) 17.370 13.777 ( -7.376 1.077 -0.576) 7.477 16.875 ( -7.727 1.712 0.423) 7.926 17.391 ( 2.357 -2.446 -1.078) 3.564======================= Grid point 695 (143/144) =======================q-point: ( 0.29 0.29 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.972 ( 3.361 7.741 -0.308) 8.445 3.218 ( 0.638 -2.518 -0.696) 2.689 3.620 ( 7.513 15.189 7.869) 18.683 4.079 ( 3.668 7.536 -7.171) 11.031 5.128 ( 2.137 -1.528 0.686) 2.716 5.173 ( -3.481 -2.405 0.768) 4.300 6.061 ( 1.239 1.913 -1.446) 2.700 6.121 ( -0.286 -0.403 -2.705) 2.750 6.811 ( 1.555 2.298 1.231) 3.036 9.340 ( -7.554 -13.064 0.403) 15.096 11.085 ( 4.066 6.200 0.445) 7.428 11.681 ( -8.554 -14.346 0.741) 16.719 13.894 ( 2.332 4.139 -0.687) 4.800 17.025 ( 4.344 5.987 -0.528) 7.415 17.317 ( -2.818 -2.956 0.226) 4.090======================= Grid point 696 (144/144) =======================q-point: ( 0.36 0.29 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.068 ( -2.288 5.266 -0.660) 5.780 3.176 ( 0.372 -2.280 -0.550) 2.375 3.785 ( -4.207 7.661 10.862) 13.942 4.161 ( -2.729 5.237 -9.219) 10.948 5.090 ( -0.963 0.110 0.276) 1.008 5.161 ( 4.460 -6.704 0.488) 8.067 6.087 ( -0.747 1.162 -1.628) 2.135 6.111 ( 0.305 -0.438 -2.314) 2.375 6.837 ( -0.587 0.914 1.352) 1.734 9.198 ( 3.253 -5.630 0.509) 6.522 11.207 ( -4.595 7.512 0.538) 8.822 11.475 ( 6.060 -10.143 0.818) 11.843 13.938 ( -1.094 1.922 -0.783) 2.346 17.113 ( -3.686 5.554 -0.230) 6.670 17.261 ( 3.062 -4.377 -0.133) 5.343=================== 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 3/20580 10.0 4103.247 4103.247 5369.464 -0.000 -0.000 0.000 3/20580 20.0 1505.196 1505.196 1152.669 0.000 -0.000 0.000 3/20580 30.0 698.194 698.194 441.040 0.000 -0.000 0.000 3/20580 40.0 392.177 392.177 219.169 0.000 -0.000 0.000 3/20580 50.0 255.996 255.996 131.846 0.000 -0.000 0.000 3/20580 60.0 185.245 185.245 90.337 0.000 -0.000 0.000 3/20580 70.0 143.450 143.450 67.449 0.000 -0.000 0.000 3/20580 80.0 116.252 116.252 53.366 0.000 -0.000 0.000 3/20580 90.0 97.268 97.268 43.969 0.000 -0.000 0.000 3/20580 100.0 83.328 83.328 37.305 0.000 -0.000 0.000 3/20580 110.0 72.698 72.698 32.356 0.000 -0.000 0.000 3/20580 120.0 64.356 64.356 28.546 0.000 -0.000 0.000 3/20580 130.0 57.658 57.658 25.529 0.000 -0.000 0.000 3/20580 140.0 52.178 52.178 23.086 0.000 -0.000 0.000 3/20580 150.0 47.624 47.624 21.069 0.000 -0.000 0.000 3/20580 160.0 43.787 43.787 19.377 0.000 -0.000 0.000 3/20580 170.0 40.515 40.515 17.939 0.000 -0.000 0.000 3/20580 180.0 37.695 37.695 16.703 0.000 -0.000 0.000 3/20580 190.0 35.243 35.243 15.629 0.000 -0.000 0.000 3/20580 200.0 33.092 33.092 14.687 0.000 -0.000 0.000 3/20580 210.0 31.191 31.191 13.855 0.000 -0.000 0.000 3/20580 220.0 29.500 29.500 13.114 0.000 -0.000 0.000 3/20580 230.0 27.985 27.985 12.451 0.000 -0.000 0.000 3/20580 240.0 26.622 26.622 11.853 0.000 -0.000 0.000 3/20580 250.0 25.387 25.387 11.312 0.000 -0.000 0.000 3/20580 260.0 24.265 24.265 10.819 0.000 -0.000 0.000 3/20580 270.0 23.240 23.240 10.369 0.000 -0.000 0.000 3/20580 280.0 22.300 22.300 9.956 0.000 -0.000 0.000 3/20580 290.0 21.436 21.436 9.575 0.000 -0.000 0.000 3/20580 300.0 20.637 20.637 9.223 0.000 -0.000 0.000 3/20580 310.0 19.897 19.897 8.897 0.000 -0.000 0.000 3/20580 320.0 19.210 19.210 8.594 0.000 -0.000 0.000 3/20580 330.0 18.570 18.570 8.311 0.000 -0.000 0.000 3/20580 340.0 17.972 17.972 8.047 0.000 -0.000 0.000 3/20580 350.0 17.413 17.413 7.800 0.000 -0.000 0.000 3/20580 360.0 16.888 16.888 7.568 0.000 -0.000 0.000 3/20580 370.0 16.394 16.394 7.349 0.000 -0.000 0.000 3/20580 380.0 15.930 15.930 7.143 0.000 -0.000 0.000 3/20580 390.0 15.491 15.491 6.949 0.000 -0.000 0.000 3/20580 400.0 15.077 15.077 6.765 0.000 -0.000 0.000 3/20580 410.0 14.684 14.684 6.591 0.000 -0.000 0.000 3/20580 420.0 14.312 14.312 6.426 0.000 -0.000 0.000 3/20580 430.0 13.959 13.959 6.269 0.000 -0.000 0.000 3/20580 440.0 13.623 13.623 6.120 0.000 -0.000 0.000 3/20580 450.0 13.303 13.303 5.977 0.000 -0.000 0.000 3/20580 460.0 12.999 12.999 5.842 0.000 -0.000 0.000 3/20580 470.0 12.708 12.708 5.712 0.000 -0.000 0.000 3/20580 480.0 12.430 12.430 5.588 0.000 -0.000 0.000 3/20580 490.0 12.164 12.164 5.470 0.000 -0.000 0.000 3/20580 500.0 11.910 11.910 5.357 0.000 -0.000 0.000 3/20580 510.0 11.666 11.666 5.248 0.000 -0.000 0.000 3/20580 520.0 11.432 11.432 5.143 0.000 -0.000 0.000 3/20580 530.0 11.207 11.207 5.043 0.000 -0.000 0.000 3/20580 540.0 10.992 10.992 4.947 0.000 -0.000 0.000 3/20580 550.0 10.784 10.784 4.854 0.000 -0.000 0.000 3/20580 560.0 10.584 10.584 4.765 0.000 -0.000 0.000 3/20580 570.0 10.392 10.392 4.679 0.000 -0.000 0.000 3/20580 580.0 10.207 10.207 4.596 0.000 -0.000 0.000 3/20580 590.0 10.028 10.028 4.516 0.000 -0.000 0.000 3/20580 600.0 9.856 9.856 4.439 0.000 -0.000 0.000 3/20580 610.0 9.689 9.689 4.365 0.000 -0.000 0.000 3/20580 620.0 9.528 9.528 4.293 0.000 -0.000 0.000 3/20580 630.0 9.372 9.372 4.223 0.000 -0.000 0.000 3/20580 640.0 9.222 9.222 4.156 0.000 -0.000 0.000 3/20580 650.0 9.076 9.076 4.090 0.000 -0.000 0.000 3/20580 660.0 8.935 8.935 4.027 0.000 -0.000 0.000 3/20580 670.0 8.798 8.798 3.966 0.000 -0.000 0.000 3/20580 680.0 8.665 8.665 3.906 0.000 -0.000 0.000 3/20580 690.0 8.537 8.537 3.849 0.000 -0.000 0.000 3/20580 700.0 8.412 8.412 3.793 0.000 -0.000 0.000 3/20580 710.0 8.291 8.291 3.739 0.000 -0.000 0.000 3/20580 720.0 8.173 8.173 3.686 0.000 -0.000 0.000 3/20580 730.0 8.059 8.059 3.634 0.000 -0.000 0.000 3/20580 740.0 7.947 7.947 3.585 0.000 -0.000 0.000 3/20580 750.0 7.839 7.839 3.536 0.000 -0.000 0.000 3/20580 760.0 7.734 7.734 3.489 0.000 -0.000 0.000 3/20580 770.0 7.632 7.632 3.443 0.000 -0.000 0.000 3/20580 780.0 7.532 7.532 3.398 0.000 -0.000 0.000 3/20580 790.0 7.435 7.435 3.355 0.000 -0.000 0.000 3/20580 800.0 7.340 7.340 3.312 0.000 -0.000 0.000 3/20580 810.0 7.248 7.248 3.271 0.000 -0.000 0.000 3/20580 820.0 7.158 7.158 3.230 0.000 -0.000 0.000 3/20580 830.0 7.070 7.070 3.191 0.000 -0.000 0.000 3/20580 840.0 6.985 6.985 3.152 0.000 -0.000 0.000 3/20580 850.0 6.901 6.901 3.115 0.000 -0.000 0.000 3/20580 860.0 6.820 6.820 3.078 0.000 -0.000 0.000 3/20580 870.0 6.740 6.740 3.043 0.000 -0.000 0.000 3/20580 880.0 6.662 6.662 3.008 0.000 -0.000 0.000 3/20580 890.0 6.586 6.586 2.973 0.000 -0.000 0.000 3/20580 900.0 6.512 6.512 2.940 0.000 -0.000 0.000 3/20580 910.0 6.440 6.440 2.907 0.000 -0.000 0.000 3/20580 920.0 6.369 6.369 2.876 0.000 -0.000 0.000 3/20580 930.0 6.299 6.299 2.844 0.000 -0.000 0.000 3/20580 940.0 6.231 6.231 2.814 0.000 -0.000 0.000 3/20580 950.0 6.165 6.165 2.784 0.000 -0.000 0.000 3/20580 960.0 6.100 6.100 2.755 0.000 -0.000 0.000 3/20580 970.0 6.036 6.036 2.726 0.000 -0.000 0.000 3/20580 980.0 5.974 5.974 2.698 0.000 -0.000 0.000 3/20580 990.0 5.913 5.913 2.671 0.000 -0.000 0.000 3/20580 1000.0 5.853 5.853 2.644 0.000 -0.000 0.000 3/20580Thermal conductivity related properties were written into "kappa-m14147.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 22:32:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|