# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/4d84b5a6-5fe1-437c-ac77-e45a3f7ac02c/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 Sm2O3 / P-3m1 (164) / materials id 10733](https://mdr.nims.go.jp/datasets/c0066b6b-cc1c-4d28-849e-ed2ea6a62c2e) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 23:45:18]-------------------------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 3.756925798729898 0.000000000000000 0.000000000000000 b -1.878462899364949 3.253593181833235 0.000000000000000 c 0.000000000000000 0.000000000000000 5.878353640000000Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.35447215926174 15.999 2 O 0.33333333333333 0.66666666666667 0.64552784073826 15.999 *3 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *4 Sm 0.66666666666667 0.33333333333333 0.75227043132768 150.360 5 Sm 0.33333333333333 0.66666666666667 0.24772956867232 150.360-------------------------------- unit cell ---------------------------------Lattice vectors: a 3.756925798729898 0.000000000000000 0.000000000000000 b -1.878462899364949 3.253593181833235 0.000000000000000 c 0.000000000000000 0.000000000000000 5.878353640000000Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.35447215926174 15.999 > 1 2 O 0.33333333333333 0.66666666666667 0.64552784073826 15.999 > 2 *3 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 3 *4 Sm 0.66666666666667 0.33333333333333 0.75227043132768 150.360 > 4 5 Sm 0.33333333333333 0.66666666666667 0.24772956867232 150.360 > 5-------------------------------- super cell --------------------------------Lattice vectors: a 11.270777396189693 0.000000000000000 0.000000000000000 b -5.635388698094847 9.760779545499705 0.000000000000000 c 0.000000000000000 0.000000000000000 11.756707280000001Atomic positions (fractional): *1 O 0.22222222222222 0.11111111111111 0.17723607963087 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.17723607963087 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.17723607963087 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.17723607963087 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.17723607963087 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.17723607963087 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.17723607963087 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.17723607963087 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.17723607963087 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.67723607963087 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.67723607963087 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.67723607963087 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.67723607963087 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.67723607963087 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.67723607963087 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.67723607963087 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.67723607963087 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.67723607963087 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.32276392036913 15.999 > 2 20 O 0.44444444444444 0.22222222222222 0.32276392036913 15.999 > 2 21 O 0.77777777777778 0.22222222222222 0.32276392036913 15.999 > 2 22 O 0.11111111111111 0.55555555555556 0.32276392036913 15.999 > 2 23 O 0.44444444444444 0.55555555555556 0.32276392036913 15.999 > 2 24 O 0.77777777777778 0.55555555555556 0.32276392036913 15.999 > 2 25 O 0.11111111111111 0.88888888888889 0.32276392036913 15.999 > 2 26 O 0.44444444444444 0.88888888888889 0.32276392036913 15.999 > 2 27 O 0.77777777777778 0.88888888888889 0.32276392036913 15.999 > 2 28 O 0.11111111111111 0.22222222222222 0.82276392036913 15.999 > 2 29 O 0.44444444444444 0.22222222222222 0.82276392036913 15.999 > 2 30 O 0.77777777777778 0.22222222222222 0.82276392036913 15.999 > 2 31 O 0.11111111111111 0.55555555555556 0.82276392036913 15.999 > 2 32 O 0.44444444444444 0.55555555555556 0.82276392036913 15.999 > 2 33 O 0.77777777777778 0.55555555555556 0.82276392036913 15.999 > 2 34 O 0.11111111111111 0.88888888888889 0.82276392036913 15.999 > 2 35 O 0.44444444444444 0.88888888888889 0.82276392036913 15.999 > 2 36 O 0.77777777777778 0.88888888888889 0.82276392036913 15.999 > 2 *37 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 3 38 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 3 39 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 3 40 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 3 41 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 3 42 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 3 43 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 3 44 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 3 45 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 3 46 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 3 47 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 3 48 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 3 49 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 3 50 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 3 51 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 3 52 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 3 53 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 3 54 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 3 *55 Sm 0.22222222222222 0.11111111111111 0.37613521566384 150.360 > 4 56 Sm 0.55555555555556 0.11111111111111 0.37613521566384 150.360 > 4 57 Sm 0.88888888888889 0.11111111111111 0.37613521566384 150.360 > 4 58 Sm 0.22222222222222 0.44444444444444 0.37613521566384 150.360 > 4 59 Sm 0.55555555555556 0.44444444444444 0.37613521566384 150.360 > 4 60 Sm 0.88888888888889 0.44444444444444 0.37613521566384 150.360 > 4 61 Sm 0.22222222222222 0.77777777777778 0.37613521566384 150.360 > 4 62 Sm 0.55555555555556 0.77777777777778 0.37613521566384 150.360 > 4 63 Sm 0.88888888888889 0.77777777777778 0.37613521566384 150.360 > 4 64 Sm 0.22222222222222 0.11111111111111 0.87613521566384 150.360 > 4 65 Sm 0.55555555555556 0.11111111111111 0.87613521566384 150.360 > 4 66 Sm 0.88888888888889 0.11111111111111 0.87613521566384 150.360 > 4 67 Sm 0.22222222222222 0.44444444444444 0.87613521566384 150.360 > 4 68 Sm 0.55555555555556 0.44444444444444 0.87613521566384 150.360 > 4 69 Sm 0.88888888888889 0.44444444444444 0.87613521566384 150.360 > 4 70 Sm 0.22222222222222 0.77777777777778 0.87613521566384 150.360 > 4 71 Sm 0.55555555555556 0.77777777777778 0.87613521566384 150.360 > 4 72 Sm 0.88888888888889 0.77777777777778 0.87613521566384 150.360 > 4 73 Sm 0.11111111111111 0.22222222222222 0.12386478433616 150.360 > 5 74 Sm 0.44444444444444 0.22222222222222 0.12386478433616 150.360 > 5 75 Sm 0.77777777777778 0.22222222222222 0.12386478433616 150.360 > 5 76 Sm 0.11111111111111 0.55555555555556 0.12386478433616 150.360 > 5 77 Sm 0.44444444444444 0.55555555555556 0.12386478433616 150.360 > 5 78 Sm 0.77777777777778 0.55555555555556 0.12386478433616 150.360 > 5 79 Sm 0.11111111111111 0.88888888888889 0.12386478433616 150.360 > 5 80 Sm 0.44444444444444 0.88888888888889 0.12386478433616 150.360 > 5 81 Sm 0.77777777777778 0.88888888888889 0.12386478433616 150.360 > 5 82 Sm 0.11111111111111 0.22222222222222 0.62386478433616 150.360 > 5 83 Sm 0.44444444444444 0.22222222222222 0.62386478433616 150.360 > 5 84 Sm 0.77777777777778 0.22222222222222 0.62386478433616 150.360 > 5 85 Sm 0.11111111111111 0.55555555555556 0.62386478433616 150.360 > 5 86 Sm 0.44444444444444 0.55555555555556 0.62386478433616 150.360 > 5 87 Sm 0.77777777777778 0.55555555555556 0.62386478433616 150.360 > 5 88 Sm 0.11111111111111 0.88888888888889 0.62386478433616 150.360 > 5 89 Sm 0.44444444444444 0.88888888888889 0.62386478433616 150.360 > 5 90 Sm 0.77777777777778 0.88888888888889 0.62386478433616 150.360 > 5----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.7637038 0.0000000 0.0000000 0.0000000 4.7637038 0.0000000 0.0000000 0.0000000 4.6441035-------------------------- Born effective charges -------------------------- 1 O -2.6825018 0.0000000 0.0000000 -0.0000000 -2.6825018 0.0000000 0.0000000 0.0000000 -2.4388757 2 O -2.6825018 0.0000000 0.0000000 -0.0000000 -2.6825018 0.0000000 0.0000000 0.0000000 -2.4388757 3 O -2.6304102 -0.0000000 0.0000000 -0.0000000 -2.6304102 0.0000000 0.0000000 0.0000000 -2.4353654 4 Sm 3.9977069 -0.0000000 0.0000000 0.0000000 3.9977069 0.0000000 0.0000000 0.0000000 3.6565584 5 Sm 3.9977069 -0.0000000 0.0000000 0.0000000 3.9977069 0.0000000 0.0000000 0.0000000 3.6565584----------------------------------------------------------------------------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: 222Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 15--- Eigsh_solver_block: 1 / 15 ---Block_size: 102Use standard eigh solver.--- Eigsh_solver_block: 2 / 15 ---Block_size: 56Use standard eigh solver.--- Eigsh_solver_block: 3 / 15 ---Block_size: 54Use standard eigh solver.--- Eigsh_solver_block: 4 / 15 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 5 / 15 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 6 / 15 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 7 / 15 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 8 / 15 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 9 / 15 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 10 / 15 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 11 / 15 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 12 / 15 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 13 / 15 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 14 / 15 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 15 / 15 ---Block_size: 1Use standard eigh solver.Tree of FC basis block matrices:- (224, 218), data: False|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (54, 54), data: True|-- (56, 53), data: True|-- (102, 99), data: True-----Solver_atoms: 1 -- 90 / 90Time (Solver_compr_matrix_reshape): 0.005Solver_block: 80 / 80 - Time: 0.096Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.103--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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: 222Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 15--- Eigsh_solver_block: 1 / 15 ---Block_size: 102Use standard eigh solver.--- Eigsh_solver_block: 2 / 15 ---Block_size: 56Use standard eigh solver.--- Eigsh_solver_block: 3 / 15 ---Block_size: 54Use standard eigh solver.--- Eigsh_solver_block: 4 / 15 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 5 / 15 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 6 / 15 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 7 / 15 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 8 / 15 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 9 / 15 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 10 / 15 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 11 / 15 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 12 / 15 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 13 / 15 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 14 / 15 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 15 / 15 ---Block_size: 1Use standard eigh solver.Tree of FC basis block matrices:- (224, 218), data: False|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (54, 54), data: True|-- (56, 53), data: True|-- (102, 99), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 23:45:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 23:45:22]-------------------------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 3.756925798729898 0.000000000000000 0.000000000000000 b -1.878462899364949 3.253593181833235 0.000000000000000 c 0.000000000000000 0.000000000000000 5.878353640000000Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.35447215926174 15.999 2 O 0.33333333333333 0.66666666666667 0.64552784073826 15.999 3 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 4 Sm 0.66666666666667 0.33333333333333 0.75227043132768 150.360 5 Sm 0.33333333333333 0.66666666666667 0.24772956867232 150.360-------------------------------- supercell ---------------------------------Lattice vectors: a 11.270777396189693 0.000000000000000 0.000000000000000 b -5.635388698094847 9.760779545499705 0.000000000000000 c 0.000000000000000 0.000000000000000 11.756707280000001Atomic positions (fractional): 1 O 0.22222222222222 0.11111111111111 0.17723607963087 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.17723607963087 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.17723607963087 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.17723607963087 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.17723607963087 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.17723607963087 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.17723607963087 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.17723607963087 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.17723607963087 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.67723607963087 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.67723607963087 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.67723607963087 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.67723607963087 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.67723607963087 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.67723607963087 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.67723607963087 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.67723607963087 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.67723607963087 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.32276392036913 15.999 > 19 20 O 0.44444444444444 0.22222222222222 0.32276392036913 15.999 > 19 21 O 0.77777777777778 0.22222222222222 0.32276392036913 15.999 > 19 22 O 0.11111111111111 0.55555555555556 0.32276392036913 15.999 > 19 23 O 0.44444444444444 0.55555555555556 0.32276392036913 15.999 > 19 24 O 0.77777777777778 0.55555555555556 0.32276392036913 15.999 > 19 25 O 0.11111111111111 0.88888888888889 0.32276392036913 15.999 > 19 26 O 0.44444444444444 0.88888888888889 0.32276392036913 15.999 > 19 27 O 0.77777777777778 0.88888888888889 0.32276392036913 15.999 > 19 28 O 0.11111111111111 0.22222222222222 0.82276392036913 15.999 > 19 29 O 0.44444444444444 0.22222222222222 0.82276392036913 15.999 > 19 30 O 0.77777777777778 0.22222222222222 0.82276392036913 15.999 > 19 31 O 0.11111111111111 0.55555555555556 0.82276392036913 15.999 > 19 32 O 0.44444444444444 0.55555555555556 0.82276392036913 15.999 > 19 33 O 0.77777777777778 0.55555555555556 0.82276392036913 15.999 > 19 34 O 0.11111111111111 0.88888888888889 0.82276392036913 15.999 > 19 35 O 0.44444444444444 0.88888888888889 0.82276392036913 15.999 > 19 36 O 0.77777777777778 0.88888888888889 0.82276392036913 15.999 > 19 37 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 37 38 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 37 39 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 37 40 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 37 41 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 37 42 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 37 43 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 37 44 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 37 45 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 37 46 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 37 47 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 37 48 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 37 49 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 37 50 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 37 51 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 37 52 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 37 53 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 37 54 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 37 55 Sm 0.22222222222222 0.11111111111111 0.37613521566384 150.360 > 55 56 Sm 0.55555555555556 0.11111111111111 0.37613521566384 150.360 > 55 57 Sm 0.88888888888889 0.11111111111111 0.37613521566384 150.360 > 55 58 Sm 0.22222222222222 0.44444444444444 0.37613521566384 150.360 > 55 59 Sm 0.55555555555556 0.44444444444444 0.37613521566384 150.360 > 55 60 Sm 0.88888888888889 0.44444444444444 0.37613521566384 150.360 > 55 61 Sm 0.22222222222222 0.77777777777778 0.37613521566384 150.360 > 55 62 Sm 0.55555555555556 0.77777777777778 0.37613521566384 150.360 > 55 63 Sm 0.88888888888889 0.77777777777778 0.37613521566384 150.360 > 55 64 Sm 0.22222222222222 0.11111111111111 0.87613521566384 150.360 > 55 65 Sm 0.55555555555556 0.11111111111111 0.87613521566384 150.360 > 55 66 Sm 0.88888888888889 0.11111111111111 0.87613521566384 150.360 > 55 67 Sm 0.22222222222222 0.44444444444444 0.87613521566384 150.360 > 55 68 Sm 0.55555555555556 0.44444444444444 0.87613521566384 150.360 > 55 69 Sm 0.88888888888889 0.44444444444444 0.87613521566384 150.360 > 55 70 Sm 0.22222222222222 0.77777777777778 0.87613521566384 150.360 > 55 71 Sm 0.55555555555556 0.77777777777778 0.87613521566384 150.360 > 55 72 Sm 0.88888888888889 0.77777777777778 0.87613521566384 150.360 > 55 73 Sm 0.11111111111111 0.22222222222222 0.12386478433616 150.360 > 73 74 Sm 0.44444444444444 0.22222222222222 0.12386478433616 150.360 > 73 75 Sm 0.77777777777778 0.22222222222222 0.12386478433616 150.360 > 73 76 Sm 0.11111111111111 0.55555555555556 0.12386478433616 150.360 > 73 77 Sm 0.44444444444444 0.55555555555556 0.12386478433616 150.360 > 73 78 Sm 0.77777777777778 0.55555555555556 0.12386478433616 150.360 > 73 79 Sm 0.11111111111111 0.88888888888889 0.12386478433616 150.360 > 73 80 Sm 0.44444444444444 0.88888888888889 0.12386478433616 150.360 > 73 81 Sm 0.77777777777778 0.88888888888889 0.12386478433616 150.360 > 73 82 Sm 0.11111111111111 0.22222222222222 0.62386478433616 150.360 > 73 83 Sm 0.44444444444444 0.22222222222222 0.62386478433616 150.360 > 73 84 Sm 0.77777777777778 0.22222222222222 0.62386478433616 150.360 > 73 85 Sm 0.11111111111111 0.55555555555556 0.62386478433616 150.360 > 73 86 Sm 0.44444444444444 0.55555555555556 0.62386478433616 150.360 > 73 87 Sm 0.77777777777778 0.55555555555556 0.62386478433616 150.360 > 73 88 Sm 0.11111111111111 0.88888888888889 0.62386478433616 150.360 > 73 89 Sm 0.44444444444444 0.88888888888889 0.62386478433616 150.360 > 73 90 Sm 0.77777777777778 0.88888888888889 0.62386478433616 150.360 > 73----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.7637038 0.0000000 0.0000000 0.0000000 4.7637038 0.0000000 0.0000000 0.0000000 4.6441035-------------------------- Born effective charges -------------------------- 1 O -2.6825018 0.0000000 0.0000000 -0.0000000 -2.6825018 0.0000000 0.0000000 0.0000000 -2.4388757 2 O -2.6825018 0.0000000 0.0000000 -0.0000000 -2.6825018 0.0000000 0.0000000 0.0000000 -2.4388757 3 O -2.6304102 -0.0000000 0.0000000 -0.0000000 -2.6304102 0.0000000 0.0000000 0.0000000 -2.4353654 4 Sm 3.9977069 -0.0000000 0.0000000 0.0000000 3.9977069 0.0000000 0.0000000 0.0000000 3.6565584 5 Sm 3.9977069 -0.0000000 0.0000000 0.0000000 3.9977069 0.0000000 0.0000000 0.0000000 3.6565584----------------------------------------------------------------------------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 (yyy) 0.00000000 (yyy) 0.00000000 (yyy)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 23:45:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 23:45:26]-------------------------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 3.756925798729898 0.000000000000000 0.000000000000000 b -1.878462899364949 3.253593181833235 0.000000000000000 c 0.000000000000000 0.000000000000000 5.878353640000000Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.35447215926174 15.999 2 O 0.33333333333333 0.66666666666667 0.64552784073826 15.999 3 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 4 Sm 0.66666666666667 0.33333333333333 0.75227043132768 150.360 5 Sm 0.33333333333333 0.66666666666667 0.24772956867232 150.360-------------------------------- supercell ---------------------------------Lattice vectors: a 11.270777396189693 0.000000000000000 0.000000000000000 b -5.635388698094847 9.760779545499705 0.000000000000000 c 0.000000000000000 0.000000000000000 11.756707280000001Atomic positions (fractional): 1 O 0.22222222222222 0.11111111111111 0.17723607963087 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.17723607963087 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.17723607963087 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.17723607963087 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.17723607963087 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.17723607963087 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.17723607963087 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.17723607963087 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.17723607963087 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.67723607963087 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.67723607963087 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.67723607963087 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.67723607963087 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.67723607963087 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.67723607963087 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.67723607963087 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.67723607963087 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.67723607963087 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.32276392036913 15.999 > 19 20 O 0.44444444444444 0.22222222222222 0.32276392036913 15.999 > 19 21 O 0.77777777777778 0.22222222222222 0.32276392036913 15.999 > 19 22 O 0.11111111111111 0.55555555555556 0.32276392036913 15.999 > 19 23 O 0.44444444444444 0.55555555555556 0.32276392036913 15.999 > 19 24 O 0.77777777777778 0.55555555555556 0.32276392036913 15.999 > 19 25 O 0.11111111111111 0.88888888888889 0.32276392036913 15.999 > 19 26 O 0.44444444444444 0.88888888888889 0.32276392036913 15.999 > 19 27 O 0.77777777777778 0.88888888888889 0.32276392036913 15.999 > 19 28 O 0.11111111111111 0.22222222222222 0.82276392036913 15.999 > 19 29 O 0.44444444444444 0.22222222222222 0.82276392036913 15.999 > 19 30 O 0.77777777777778 0.22222222222222 0.82276392036913 15.999 > 19 31 O 0.11111111111111 0.55555555555556 0.82276392036913 15.999 > 19 32 O 0.44444444444444 0.55555555555556 0.82276392036913 15.999 > 19 33 O 0.77777777777778 0.55555555555556 0.82276392036913 15.999 > 19 34 O 0.11111111111111 0.88888888888889 0.82276392036913 15.999 > 19 35 O 0.44444444444444 0.88888888888889 0.82276392036913 15.999 > 19 36 O 0.77777777777778 0.88888888888889 0.82276392036913 15.999 > 19 37 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 37 38 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 37 39 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 37 40 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 37 41 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 37 42 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 37 43 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 37 44 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 37 45 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 37 46 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 37 47 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 37 48 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 37 49 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 37 50 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 37 51 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 37 52 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 37 53 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 37 54 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 37 55 Sm 0.22222222222222 0.11111111111111 0.37613521566384 150.360 > 55 56 Sm 0.55555555555556 0.11111111111111 0.37613521566384 150.360 > 55 57 Sm 0.88888888888889 0.11111111111111 0.37613521566384 150.360 > 55 58 Sm 0.22222222222222 0.44444444444444 0.37613521566384 150.360 > 55 59 Sm 0.55555555555556 0.44444444444444 0.37613521566384 150.360 > 55 60 Sm 0.88888888888889 0.44444444444444 0.37613521566384 150.360 > 55 61 Sm 0.22222222222222 0.77777777777778 0.37613521566384 150.360 > 55 62 Sm 0.55555555555556 0.77777777777778 0.37613521566384 150.360 > 55 63 Sm 0.88888888888889 0.77777777777778 0.37613521566384 150.360 > 55 64 Sm 0.22222222222222 0.11111111111111 0.87613521566384 150.360 > 55 65 Sm 0.55555555555556 0.11111111111111 0.87613521566384 150.360 > 55 66 Sm 0.88888888888889 0.11111111111111 0.87613521566384 150.360 > 55 67 Sm 0.22222222222222 0.44444444444444 0.87613521566384 150.360 > 55 68 Sm 0.55555555555556 0.44444444444444 0.87613521566384 150.360 > 55 69 Sm 0.88888888888889 0.44444444444444 0.87613521566384 150.360 > 55 70 Sm 0.22222222222222 0.77777777777778 0.87613521566384 150.360 > 55 71 Sm 0.55555555555556 0.77777777777778 0.87613521566384 150.360 > 55 72 Sm 0.88888888888889 0.77777777777778 0.87613521566384 150.360 > 55 73 Sm 0.11111111111111 0.22222222222222 0.12386478433616 150.360 > 73 74 Sm 0.44444444444444 0.22222222222222 0.12386478433616 150.360 > 73 75 Sm 0.77777777777778 0.22222222222222 0.12386478433616 150.360 > 73 76 Sm 0.11111111111111 0.55555555555556 0.12386478433616 150.360 > 73 77 Sm 0.44444444444444 0.55555555555556 0.12386478433616 150.360 > 73 78 Sm 0.77777777777778 0.55555555555556 0.12386478433616 150.360 > 73 79 Sm 0.11111111111111 0.88888888888889 0.12386478433616 150.360 > 73 80 Sm 0.44444444444444 0.88888888888889 0.12386478433616 150.360 > 73 81 Sm 0.77777777777778 0.88888888888889 0.12386478433616 150.360 > 73 82 Sm 0.11111111111111 0.22222222222222 0.62386478433616 150.360 > 73 83 Sm 0.44444444444444 0.22222222222222 0.62386478433616 150.360 > 73 84 Sm 0.77777777777778 0.22222222222222 0.62386478433616 150.360 > 73 85 Sm 0.11111111111111 0.55555555555556 0.62386478433616 150.360 > 73 86 Sm 0.44444444444444 0.55555555555556 0.62386478433616 150.360 > 73 87 Sm 0.77777777777778 0.55555555555556 0.62386478433616 150.360 > 73 88 Sm 0.11111111111111 0.88888888888889 0.62386478433616 150.360 > 73 89 Sm 0.44444444444444 0.88888888888889 0.62386478433616 150.360 > 73 90 Sm 0.77777777777778 0.88888888888889 0.62386478433616 150.360 > 73----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 4.7637038 0.0000000 0.0000000 0.0000000 4.7637038 0.0000000 0.0000000 0.0000000 4.6441035-------------------------- Born effective charges -------------------------- 1 O -2.6825018 0.0000000 0.0000000 -0.0000000 -2.6825018 0.0000000 0.0000000 0.0000000 -2.4388757 2 O -2.6825018 0.0000000 0.0000000 -0.0000000 -2.6825018 0.0000000 0.0000000 0.0000000 -2.4388757 3 O -2.6304102 -0.0000000 0.0000000 -0.0000000 -2.6304102 0.0000000 0.0000000 0.0000000 -2.4353654 4 Sm 3.9977069 -0.0000000 0.0000000 0.0000000 3.9977069 0.0000000 0.0000000 0.0000000 3.6565584 5 Sm 3.9977069 -0.0000000 0.0000000 0.0000000 3.9977069 0.0000000 0.0000000 0.0000000 3.6565584----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy)Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 15 15 9 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.00, Number of G-points: 299, Lambda: 0.23Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/211) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 211Calculating 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 3.215 ( 0.000 0.000 0.000) 0.000 3.215 ( 0.000 0.000 0.000) 0.000 5.955 ( 0.000 0.000 0.000) 0.000 6.359 ( 0.000 0.000 0.000) 0.000 6.359 ( 0.000 0.000 0.000) 0.000 7.147 ( 0.000 0.000 0.000) 0.000 13.209 ( 0.000 0.000 0.000) 0.000 13.209 ( 0.000 0.000 0.000) 0.000 13.414 ( 0.000 0.000 0.000) 0.000 14.044 ( 0.000 0.000 0.000) 0.000 14.447 ( 0.000 0.000 0.000) 0.000 14.447 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/211) =======================q-point: ( 0.07 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.433 ( 18.338 10.587 -19.859) 29.030 0.624 ( 25.973 14.995 -15.177) 33.613 1.123 ( 46.655 26.936 16.864) 56.450 3.206 ( -0.526 -0.304 1.361) 1.490 3.334 ( 9.798 5.657 -6.104) 12.855 5.917 ( -3.222 -1.860 -0.034) 3.721 6.415 ( 4.595 2.653 0.446) 5.325 7.238 ( 7.658 4.421 0.201) 8.845 9.730 ( -5.985 -3.456 -1.058) 6.992 13.177 ( -2.699 -1.559 -0.330) 3.134 13.315 ( -38.604 -22.288 3.098) 44.683 13.374 ( -4.064 -2.346 -3.307) 5.741 14.431 ( -1.248 -0.720 0.397) 1.494 15.033 ( 27.383 15.810 -2.668) 31.732 17.811 ( -2.685 -1.550 3.539) 4.705======================= Grid point 2 (3/211) =======================q-point: ( 0.13 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.867 ( 18.253 10.538 -18.112) 27.790 1.220 ( 24.202 13.973 -14.756) 31.602 2.180 ( 41.842 24.158 18.690) 51.804 3.208 ( 1.072 0.619 2.436) 2.733 3.662 ( 17.654 10.193 -11.399) 23.356 5.805 ( -6.082 -3.511 -0.238) 7.027 6.566 ( 7.904 4.563 0.570) 9.144 7.498 ( 13.931 8.043 0.336) 16.089 9.524 ( -11.372 -6.566 -3.904) 13.699 12.370 ( -39.656 -22.896 -0.111) 45.791 13.075 ( -6.102 -3.523 -0.229) 7.049 13.250 ( -6.810 -3.932 -0.944) 7.920 14.397 ( -1.426 -0.823 0.495) 1.719 15.589 ( 19.397 11.199 -3.233) 22.630 17.717 ( -5.234 -3.022 6.734) 9.048======================= Grid point 3 (4/211) =======================q-point: ( 0.20 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.292 ( 17.571 10.145 -15.570) 25.575 1.762 ( 21.564 12.450 -14.284) 28.706 3.045 ( 30.005 17.323 20.948) 40.487 3.271 ( 4.430 2.558 3.005) 5.933 4.176 ( 26.096 15.066 -15.006) 33.663 5.636 ( -7.993 -4.615 -0.502) 9.243 6.775 ( 9.541 5.509 0.326) 11.022 7.866 ( 15.941 9.203 0.658) 18.418 9.203 ( -15.154 -8.749 -10.416) 20.363 11.487 ( -34.003 -19.632 2.321) 39.332 12.883 ( -10.131 -5.849 0.329) 11.703 13.055 ( -9.512 -5.492 -0.836) 11.015 14.376 ( -0.149 -0.086 0.268) 0.318 15.955 ( 11.850 6.842 -4.135) 14.294 17.565 ( -7.641 -4.411 9.553) 13.004======================= Grid point 4 (5/211) =======================q-point: ( 0.27 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.690 ( 15.798 9.121 -12.541) 22.136 2.239 ( 18.842 10.879 -14.084) 25.918 3.413 ( 7.268 4.196 3.014) 8.917 3.579 ( 15.644 9.032 20.820) 27.564 4.862 ( 29.480 17.020 -17.250) 38.162 5.450 ( -6.502 -3.754 1.935) 7.753 7.006 ( 9.779 5.646 -0.053) 11.292 8.122 ( 0.198 0.114 -2.088) 2.101 8.909 ( -4.619 -2.667 -15.707) 16.588 10.802 ( -23.382 -13.500 7.533) 28.031 12.601 ( -13.442 -7.760 0.876) 15.546 12.809 ( -11.052 -6.381 -0.405) 12.768 14.394 ( 1.733 1.000 0.016) 2.001 16.171 ( 6.846 3.953 -6.079) 9.972 17.359 ( -9.667 -5.581 12.062) 16.434======================= Grid point 5 (6/211) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.029 ( 12.663 7.311 -9.201) 17.276 2.658 ( 16.664 9.621 -14.540) 24.118 3.596 ( 7.775 4.489 2.543) 9.331 3.819 ( 5.053 2.917 22.005) 22.765 5.173 ( -4.220 -2.436 -17.432) 18.100 5.670 ( 25.270 14.589 2.559) 29.291 7.230 ( 8.890 5.133 -0.278) 10.269 7.801 ( -21.754 -12.560 -13.793) 28.657 9.062 ( 12.487 7.209 -6.703) 15.900 10.384 ( -12.306 -7.105 9.440) 17.059 12.267 ( -14.247 -8.226 1.000) 16.481 12.547 ( -10.790 -6.230 0.399) 12.466 14.452 ( 2.911 1.681 -0.051) 3.362 16.301 ( 4.606 2.659 -8.917) 10.383 17.116 ( -10.563 -6.098 14.077) 18.626======================= Grid point 6 (7/211) =======================q-point: ( 0.40 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.279 ( 8.226 4.749 -5.631) 11.042 3.032 ( 15.029 8.677 -15.951) 23.571 3.761 ( 5.764 3.328 1.694) 6.868 3.828 ( -3.987 -2.302 23.139) 23.592 5.066 ( -3.469 -2.003 -11.397) 12.081 6.215 ( 18.876 10.898 -1.215) 21.830 7.289 ( -19.282 -11.133 -13.113) 25.840 7.416 ( 6.627 3.826 -0.252) 7.657 9.341 ( 9.890 5.710 -1.000) 11.463 10.190 ( -4.814 -2.779 5.327) 7.699 11.957 ( -11.264 -6.503 0.712) 13.026 12.318 ( -8.058 -4.652 1.071) 9.366 14.521 ( 2.654 1.532 -0.013) 3.065 16.404 ( 4.327 2.498 -11.899) 12.905 16.873 ( -9.698 -5.599 15.273) 18.939======================= Grid point 7 (8/211) =======================q-point: ( 0.47 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.411 ( 2.855 1.649 -1.897) 3.804 3.369 ( 13.319 7.690 -18.330) 23.927 3.653 ( -10.219 -5.900 21.282) 24.334 3.856 ( 2.102 1.214 0.594) 2.499 5.016 ( -0.906 -0.523 -4.335) 4.459 6.527 ( 7.063 4.078 -0.882) 8.203 6.957 ( -7.759 -4.480 -4.895) 10.210 7.528 ( 2.542 1.468 -0.090) 2.937 9.504 ( 3.628 2.095 0.797) 4.264 10.124 ( -1.242 -0.717 0.867) 1.676 11.766 ( -4.358 -2.516 0.245) 5.038 12.184 ( -2.986 -1.724 0.640) 3.506 14.567 ( 1.063 0.614 0.005) 1.228 16.517 ( 5.376 3.104 -14.201) 15.498 16.668 ( -7.494 -4.327 15.357) 17.628======================= Grid point 16 (9/211) =======================q-point: ( 0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.549 ( 8.661 15.000 0.000) 17.321 1.223 ( 15.920 27.575 0.000) 31.841 1.874 ( 24.601 42.610 0.000) 49.201 3.329 ( 3.829 6.632 0.000) 7.658 3.427 ( 5.347 9.261 0.000) 10.694 5.842 ( -3.105 -5.378 0.000) 6.210 6.527 ( 4.615 7.994 0.000) 9.230 7.415 ( 7.256 12.567 0.000) 14.512 9.588 ( -5.922 -10.258 0.000) 11.845 12.622 ( -23.221 -40.220 0.000) 46.442 13.118 ( -2.693 -4.664 0.000) 5.385 13.289 ( -3.520 -6.097 0.000) 7.040 14.390 ( -1.263 -2.188 0.000) 2.526 15.476 ( 12.957 22.442 0.000) 25.914 17.745 ( -2.799 -4.847 0.000) 5.597======================= Grid point 17 (10/211) =======================q-point: ( 0.13 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.955 ( 21.360 7.248 -10.036) 24.688 1.730 ( 11.037 25.983 -8.435) 29.463 2.715 ( 26.946 25.390 10.558) 38.499 3.415 ( -4.943 19.512 7.482) 21.474 3.805 ( 26.048 5.270 -12.397) 29.325 5.701 ( -5.658 -6.537 -0.224) 8.648 6.725 ( 6.480 10.413 0.185) 12.266 7.736 ( 12.312 14.793 0.306) 19.249 9.318 ( -10.698 -13.360 -4.143) 17.609 11.779 ( -27.696 -32.529 0.530) 42.726 12.981 ( -6.900 -5.895 0.016) 9.076 13.127 ( -6.430 -7.971 -0.436) 10.250 14.357 ( 0.255 -2.093 0.214) 2.119 15.871 ( 9.915 14.136 -2.097) 17.393 17.616 ( -4.984 -6.792 4.705) 9.649======================= Grid point 18 (11/211) =======================q-point: ( 0.20 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.407 ( 21.378 5.851 -11.440) 24.942 2.160 ( 10.521 20.932 -10.430) 25.644 3.249 ( 14.594 7.552 7.417) 18.029 3.611 ( 1.676 23.410 14.382) 27.526 4.436 ( 33.670 11.631 -15.163) 38.715 5.519 ( -6.693 -6.445 0.043) 9.291 6.954 ( 6.572 11.184 -0.086) 12.972 8.100 ( 9.181 13.160 0.716) 16.062 8.964 ( -10.656 -14.150 -11.670) 21.212 11.033 ( -22.867 -23.019 4.047) 32.698 12.750 ( -11.367 -7.220 0.368) 13.472 12.904 ( -8.571 -9.140 -0.259) 12.533 14.363 ( 1.990 -0.472 0.088) 2.047 16.119 ( 5.714 8.019 -4.121) 10.674 17.432 ( -6.889 -8.404 8.500) 13.796======================= Grid point 19 (12/211) =======================q-point: ( 0.27 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.816 ( 17.800 5.507 -10.237) 21.259 2.538 ( 11.286 15.374 -11.135) 22.084 3.501 ( 8.384 5.707 4.050) 10.921 3.859 ( 1.557 16.052 18.313) 24.402 5.083 ( 18.974 3.021 -22.538) 29.616 5.421 ( 7.706 3.208 7.767) 11.402 7.175 ( 5.981 9.668 -0.537) 11.382 8.079 ( -18.911 -4.458 -8.536) 21.222 8.885 ( 11.936 0.714 -8.139) 14.465 10.526 ( -13.913 -12.052 7.626) 19.924 12.442 ( -14.134 -7.762 0.650) 16.139 12.646 ( -9.427 -9.480 0.340) 13.373 14.417 ( 3.183 1.649 -0.008) 3.585 16.258 ( 3.658 3.936 -6.850) 8.706 17.205 ( -8.296 -9.240 11.533) 16.947======================= Grid point 20 (13/211) =======================q-point: ( 0.33 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.139 ( 12.552 4.338 -7.623) 15.313 2.882 ( 12.558 10.780 -12.164) 20.540 3.675 ( 5.328 3.182 4.481) 7.655 3.972 ( -4.486 11.411 18.975) 22.592 5.091 ( -2.539 -4.591 -14.493) 15.413 5.905 ( 25.250 7.995 0.104) 26.485 7.348 ( 3.560 4.125 -3.023) 6.231 7.598 ( -22.499 -5.842 -11.007) 25.719 9.175 ( 14.123 3.853 -1.392) 14.706 10.276 ( -6.914 -2.309 5.932) 9.398 12.116 ( -13.577 -6.550 0.638) 15.088 12.392 ( -8.058 -8.852 1.080) 12.019 14.499 ( 2.892 3.248 0.036) 4.349 16.349 ( 3.799 1.628 -9.935) 10.760 16.960 ( -8.425 -8.975 13.629) 18.365======================= Grid point 21 (14/211) =======================q-point: ( 0.40 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.343 ( 6.676 1.889 -4.039) 8.028 3.206 ( 13.311 7.477 -13.787) 20.571 3.702 ( -3.110 -4.109 11.826) 12.900 3.982 ( -6.179 11.953 9.243) 16.324 5.027 ( -1.122 -1.443 -8.401) 8.598 6.328 ( 16.674 0.304 -1.092) 16.712 7.123 ( -15.203 -4.368 -9.478) 18.440 7.516 ( 2.030 4.584 0.655) 5.056 9.409 ( 8.787 1.142 1.434) 8.977 10.193 ( -4.237 3.595 1.470) 5.748 11.858 ( -8.921 -3.152 0.372) 9.469 12.200 ( -3.874 -6.931 1.173) 8.027 14.572 ( 1.040 3.637 0.066) 3.784 16.439 ( 5.256 0.796 -12.601) 13.676 16.735 ( -6.958 -7.689 14.568) 17.882======================= Grid point 22 (15/211) =======================q-point: ( 0.47 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.412 ( 0.767 -1.329 0.000) 1.534 3.470 ( 2.500 -4.330 0.000) 5.000 3.536 ( -1.117 1.934 -0.000) 2.233 3.995 ( -6.303 10.917 -0.000) 12.606 5.012 ( -0.053 0.092 0.000) 0.106 6.482 ( 4.589 -7.949 0.000) 9.178 6.956 ( -2.504 4.337 -0.000) 5.008 7.562 ( -0.789 1.367 0.000) 1.578 9.496 ( 1.601 -2.773 0.000) 3.202 10.176 ( -3.309 5.732 0.000) 6.619 11.759 ( -0.994 1.721 0.000) 1.987 12.128 ( 2.164 -3.748 -0.000) 4.328 14.601 ( -1.559 2.700 -0.000) 3.118 16.558 ( 1.255 -2.173 0.000) 2.509 16.564 ( 1.482 -2.567 -0.000) 2.964======================= Grid point 33 (16/211) =======================q-point: ( 0.13 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.216 ( 9.748 16.884 0.000) 19.496 2.191 ( 11.082 19.194 0.000) 22.164 3.146 ( 9.650 16.715 0.000) 19.301 3.879 ( 6.965 12.064 0.000) 13.930 4.027 ( 16.461 28.512 0.000) 32.922 5.547 ( -4.718 -8.172 0.000) 9.437 6.961 ( 6.884 11.923 0.000) 13.767 8.084 ( 10.597 18.354 0.000) 21.194 8.987 ( -10.730 -18.584 0.000) 21.459 11.121 ( -17.274 -29.919 0.000) 34.548 12.823 ( -5.620 -9.735 0.000) 11.241 12.931 ( -6.343 -10.986 0.000) 12.686 14.337 ( 0.230 0.398 0.000) 0.459 16.115 ( 5.346 9.260 0.000) 10.692 17.446 ( -5.524 -9.568 0.000) 11.049======================= Grid point 34 (17/211) =======================q-point: ( 0.20 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.592 ( 14.860 11.885 -5.086) 19.696 2.534 ( 8.160 15.256 -4.232) 17.811 3.432 ( 7.945 9.810 2.287) 12.829 4.063 ( -1.410 19.242 11.838) 22.636 4.697 ( 27.148 13.617 -12.565) 32.868 5.399 ( -2.610 -3.929 1.511) 4.953 7.187 ( 5.159 10.443 -0.362) 11.653 8.362 ( -9.627 8.637 -1.269) 12.995 8.662 ( 6.041 -11.847 -4.982) 14.201 10.612 ( -12.075 -16.481 2.781) 20.620 12.580 ( -10.361 -9.543 -0.130) 14.087 12.687 ( -7.658 -11.953 0.524) 14.206 14.379 ( 2.869 2.322 0.016) 3.691 16.252 ( 2.434 4.606 -2.833) 5.930 17.231 ( -6.732 -10.937 4.724) 13.684======================= Grid point 35 (18/211) =======================q-point: ( 0.27 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.955 ( 13.836 8.013 -6.575) 17.288 2.810 ( 8.362 10.903 -5.930) 14.966 3.635 ( 5.107 6.572 2.746) 8.764 4.205 ( -4.423 17.264 16.051) 23.985 5.026 ( 4.846 -5.766 -17.502) 19.054 5.572 ( 19.231 9.278 3.380) 21.618 7.346 ( 2.901 6.059 -1.921) 6.987 7.947 ( -23.416 -8.298 -8.287) 26.188 8.937 ( 16.435 4.288 0.620) 16.996 10.364 ( -5.445 -2.733 3.384) 6.969 12.279 ( -12.556 -8.293 -0.220) 15.049 12.424 ( -7.676 -12.114 1.388) 14.408 14.477 ( 3.931 4.455 0.093) 5.942 16.315 ( 1.744 1.515 -6.263) 6.676 16.992 ( -7.128 -11.235 8.642) 15.865======================= Grid point 36 (19/211) =======================q-point: ( 0.33 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.228 ( 9.321 4.437 -5.368) 11.635 3.067 ( 10.365 7.093 -7.081) 14.418 3.718 ( -0.724 0.583 4.993) 5.079 4.256 ( -8.008 15.578 13.452) 22.085 5.011 ( 1.077 -2.794 -12.400) 12.757 6.000 ( 19.343 1.274 -0.074) 19.385 7.343 ( -10.481 -2.188 -11.077) 15.405 7.576 ( -7.075 0.756 2.133) 7.428 9.231 ( 12.398 2.097 2.372) 12.796 10.320 ( -3.294 6.785 0.747) 7.579 11.995 ( -10.644 -5.377 -0.150) 11.926 12.184 ( -5.112 -11.363 1.804) 12.590 14.592 ( 2.516 5.765 0.205) 6.293 16.363 ( 3.265 -0.245 -9.479) 10.028 16.759 ( -6.298 -10.253 11.214) 16.448======================= Grid point 37 (20/211) =======================q-point: ( 0.40 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.369 ( 3.480 0.852 -2.045) 4.125 3.315 ( 10.559 2.825 -6.864) 12.907 3.623 ( -6.445 -3.467 6.707) 9.927 4.268 ( -8.416 15.516 4.351) 18.180 5.014 ( 0.307 0.094 -4.427) 4.439 6.243 ( 11.655 -8.067 -0.323) 14.178 7.115 ( -9.996 3.360 -4.667) 11.532 7.573 ( 0.753 0.783 1.333) 1.720 9.402 ( 6.040 -1.580 1.382) 6.394 10.342 ( -5.157 10.645 -0.469) 11.838 11.820 ( -4.747 -0.929 -0.048) 4.837 12.034 ( 0.674 -9.120 0.930) 9.192 14.668 ( -0.794 5.424 0.120) 5.483 16.438 ( 6.079 -0.775 -11.615) 13.132 16.568 ( -4.367 -8.237 12.218) 15.369======================= Grid point 49 (21/211) =======================q-point: ( 0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.864 ( 8.013 13.880 0.000) 16.027 2.794 ( 6.155 10.661 0.000) 12.311 3.623 ( 4.724 8.183 0.000) 9.449 4.384 ( 6.996 12.118 0.000) 13.993 4.891 ( 1.782 3.086 0.000) 3.564 5.457 ( 6.331 10.965 0.000) 12.661 7.354 ( 3.243 5.618 0.000) 6.487 8.153 ( -11.668 -20.209 0.000) 23.336 8.773 ( 8.156 14.126 0.000) 16.312 10.400 ( -2.335 -4.044 0.000) 4.670 12.359 ( -6.895 -11.943 0.000) 13.791 12.423 ( -7.760 -13.442 0.000) 15.521 14.462 ( 3.294 5.705 0.000) 6.588 16.310 ( 0.800 1.385 0.000) 1.599 16.995 ( -6.829 -11.828 0.000) 13.658======================= Grid point 50 (22/211) =======================q-point: ( 0.27 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.131 ( 8.290 8.719 -2.692) 12.329 2.992 ( 6.319 7.277 -1.983) 9.840 3.733 ( 0.758 2.129 1.422) 2.670 4.548 ( -4.644 15.613 11.943) 20.198 4.916 ( 4.920 -4.026 -12.340) 13.881 5.743 ( 12.147 6.610 0.780) 13.851 7.421 ( -0.183 1.946 -3.452) 3.967 7.744 ( -13.792 -11.060 -0.642) 17.691 9.059 ( 10.620 7.297 1.513) 12.974 10.419 ( 1.098 7.480 0.121) 7.562 12.103 ( -9.350 -8.928 -1.616) 13.028 12.155 ( -6.129 -13.788 2.367) 15.274 14.598 ( 4.039 7.069 0.137) 8.143 16.325 ( 0.735 -0.321 -3.799) 3.883 16.757 ( -6.240 -11.295 4.456) 13.652======================= Grid point 51 (23/211) =======================q-point: ( 0.33 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.317 ( 4.871 4.037 -2.510) 6.806 3.182 ( 8.215 4.615 -2.922) 9.865 3.682 ( -4.625 -4.294 3.036) 7.003 4.582 ( -8.079 15.615 8.003) 19.317 4.986 ( 3.672 0.204 -8.494) 9.256 5.962 ( 10.879 -4.629 0.305) 11.826 7.333 ( -10.240 1.428 -7.964) 13.051 7.556 ( -0.007 -2.582 4.723) 5.383 9.274 ( 7.661 2.055 1.536) 8.080 10.538 ( -1.497 13.862 -0.806) 13.966 11.873 ( -5.117 -9.098 -1.057) 10.492 11.946 ( -3.359 -9.242 2.119) 10.059 14.726 ( 1.627 6.983 0.220) 7.173 16.346 ( 2.878 -1.189 -7.172) 7.819 16.554 ( -4.444 -9.399 7.611) 12.885======================= Grid point 52 (24/211) =======================q-point: ( 0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.381 ( -0.191 0.331 0.000) 0.383 3.320 ( 1.052 -1.821 0.000) 2.103 3.571 ( 0.862 -1.493 -0.000) 1.724 4.592 ( -8.881 15.382 -0.000) 17.761 5.022 ( -0.165 0.286 0.000) 0.330 6.033 ( 6.476 -11.217 0.000) 12.952 7.237 ( -4.376 7.580 -0.000) 8.752 7.555 ( 1.283 -2.222 0.000) 2.565 9.355 ( 1.547 -2.679 0.000) 3.093 10.604 ( -8.114 14.054 0.000) 16.228 11.773 ( 4.075 -7.058 -0.000) 8.150 11.866 ( 2.214 -3.834 0.000) 4.427 14.779 ( -2.908 5.037 -0.000) 5.816 16.413 ( 2.368 -4.101 -0.000) 4.735 16.416 ( 2.069 -3.584 0.000) 4.138======================= Grid point 66 (25/211) =======================q-point: ( 0.27 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.292 ( 3.746 6.489 0.000) 7.493 3.131 ( 3.939 6.823 0.000) 7.879 3.700 ( -3.009 -5.212 0.000) 6.018 4.810 ( 4.525 7.837 0.000) 9.049 4.891 ( 1.734 3.004 0.000) 3.469 5.829 ( 1.084 1.878 0.000) 2.169 7.450 ( 0.384 0.665 0.000) 0.768 7.532 ( -4.741 -8.212 0.000) 9.483 9.209 ( 3.860 6.686 0.000) 7.720 10.631 ( 7.021 12.161 0.000) 14.042 11.847 ( -8.431 -14.604 0.000) 16.863 11.950 ( -3.948 -6.839 0.000) 7.897 14.748 ( 4.008 6.941 0.000) 8.015 16.315 ( -0.219 -0.380 0.000) 0.438 16.543 ( -5.331 -9.233 0.000) 10.661======================= Grid point 67 (26/211) =======================q-point: ( 0.33 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.383 ( 1.325 2.290 -0.441) 2.682 3.277 ( 4.714 5.118 -0.713) 6.995 3.555 ( -3.985 -7.437 0.825) 8.477 4.865 ( -5.452 11.078 3.329) 12.788 5.003 ( 3.761 1.023 -3.584) 5.295 5.840 ( 3.404 -6.093 0.196) 6.982 7.387 ( -5.459 3.150 -2.871) 6.926 7.493 ( 2.601 -3.022 2.424) 4.666 9.308 ( 2.324 1.159 0.242) 2.608 10.863 ( -0.397 17.289 -0.324) 17.297 11.584 ( -0.857 -16.506 0.162) 16.529 11.850 ( -1.545 -2.494 0.158) 2.938 14.856 ( 0.538 5.024 0.059) 5.053 16.322 ( 2.202 -0.872 -3.256) 4.027 16.392 ( -2.663 -5.942 3.287) 7.294======================= Grid point 82 (27/211) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 211Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.407 ( -0.000 -0.000 0.000) 0.000 3.402 ( -3.520 -6.097 0.000) 7.040 3.402 ( 3.520 6.097 0.000) 7.040 5.002 ( -1.106 -1.916 0.000) 2.212 5.002 ( 1.106 1.916 0.000) 2.212 5.766 ( -0.000 -0.000 0.000) 0.000 7.441 ( -1.110 -1.923 0.000) 2.220 7.441 ( 1.110 1.923 0.000) 2.220 9.320 ( -0.000 -0.000 0.000) 0.000 11.228 ( -8.951 -15.504 0.000) 17.903 11.228 ( 8.951 15.504 0.000) 17.903 11.825 ( -0.000 -0.000 0.000) 0.000 14.911 ( -0.000 -0.000 0.000) 0.000 16.321 ( -0.587 -1.017 0.000) 1.174 16.321 ( 0.587 1.017 0.000) 1.174======================= Grid point 241 (28/211) =======================q-point: ( 0.00 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 211Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.588 ( 0.000 0.000 30.352) 30.352 0.588 ( -0.000 0.000 30.352) 30.352 0.849 ( -0.000 -0.000 44.580) 44.580 3.185 ( 0.000 0.000 -3.152) 3.152 3.185 ( 0.000 0.000 -3.152) 3.152 5.846 ( -0.000 0.000 -11.321) 11.321 6.368 ( 0.000 -0.000 0.890) 0.890 6.368 ( 0.000 -0.000 0.890) 0.890 12.831 ( 0.000 0.000 0.971) 0.971 13.175 ( 0.000 -0.000 -3.312) 3.312 13.175 ( 0.000 0.000 -3.312) 3.312 13.419 ( 0.000 0.000 0.549) 0.549 14.469 ( 0.000 -0.000 2.200) 2.200 14.469 ( 0.000 0.000 2.200) 2.200 15.980 ( 0.000 -0.000 0.550) 0.550======================= Grid point 242 (29/211) =======================q-point: ( 0.07 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.461 ( 2.988 1.725 21.379) 21.656 0.631 ( 10.494 6.058 20.336) 23.672 1.611 ( 42.041 24.273 29.244) 56.673 3.203 ( 0.603 0.348 -1.629) 1.772 3.239 ( 5.261 3.037 -3.784) 7.157 5.810 ( -2.873 -1.659 -10.891) 11.385 6.430 ( 4.703 2.715 1.060) 5.533 6.766 ( 21.698 12.528 -22.791) 33.870 10.513 ( -62.517 -36.094 42.072) 83.553 13.138 ( -2.858 -1.650 -3.589) 4.875 13.258 ( -17.013 -9.822 0.123) 19.645 13.628 ( -22.529 -13.007 17.668) 31.447 14.461 ( -0.997 -0.575 2.533) 2.783 14.934 ( 32.065 18.512 -7.403) 37.758 17.125 ( 38.368 22.152 -45.465) 63.481======================= Grid point 243 (30/211) =======================q-point: ( 0.13 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.701 ( 14.976 8.646 3.181) 17.583 1.040 ( 20.715 11.960 0.088) 23.920 2.622 ( 42.192 24.360 24.094) 54.351 3.229 ( 1.882 1.087 -0.223) 2.184 3.449 ( 12.213 7.051 -9.200) 16.838 5.713 ( -5.228 -3.018 -9.331) 11.114 6.580 ( 7.708 4.450 0.808) 8.937 7.236 ( 19.010 10.975 -22.166) 31.196 9.529 ( -30.626 -17.682 1.957) 35.418 12.530 ( -35.896 -20.725 14.846) 44.028 13.037 ( -5.823 -3.362 -3.579) 7.617 13.321 ( -9.021 -5.208 7.514) 12.844 14.429 ( -1.481 -0.855 2.701) 3.198 15.539 ( 19.969 11.529 -2.115) 23.155 17.580 ( 7.030 4.059 -18.095) 19.832======================= Grid point 244 (31/211) =======================q-point: ( 0.20 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.096 ( 17.613 10.169 -3.717) 20.675 1.534 ( 20.397 11.776 -7.221) 24.634 3.305 ( 4.740 2.737 0.612) 5.508 3.520 ( 29.368 16.956 27.642) 43.750 3.836 ( 23.269 13.434 -20.629) 33.874 5.574 ( -6.019 -3.475 -6.047) 9.213 6.783 ( 9.238 5.334 0.400) 10.675 7.694 ( 19.547 11.285 -17.920) 28.819 8.853 ( -27.711 -15.999 -21.852) 38.747 11.737 ( -29.985 -17.312 20.919) 40.453 12.857 ( -9.464 -5.464 -2.966) 11.323 13.094 ( -10.482 -6.052 4.017) 12.753 14.402 ( -0.520 -0.300 2.407) 2.481 15.902 ( 11.047 6.378 -1.617) 12.858 17.621 ( -2.129 -1.229 -3.404) 4.199======================= Grid point 245 (32/211) =======================q-point: ( 0.27 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.510 ( 16.960 9.792 -5.600) 20.368 1.989 ( 17.909 10.340 -10.623) 23.248 3.449 ( 7.132 4.117 0.780) 8.272 3.970 ( 13.507 7.798 14.715) 21.442 4.489 ( 23.533 13.587 -16.578) 31.831 5.490 ( 1.832 1.058 1.504) 2.596 7.008 ( 9.609 5.548 0.172) 11.097 7.993 ( -10.037 -5.795 -10.151) 15.406 8.364 ( 2.246 1.297 -37.142) 37.232 11.134 ( -20.967 -12.105 23.871) 34.000 12.592 ( -12.757 -7.366 -1.841) 14.846 12.828 ( -11.816 -6.822 1.632) 13.741 14.411 ( 1.276 0.737 1.645) 2.208 16.084 ( 4.892 2.825 -3.145) 6.465 17.515 ( -6.351 -3.667 4.195) 8.448======================= Grid point 246 (33/211) =======================q-point: ( 0.33 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.884 ( 14.406 8.317 -5.543) 17.534 2.381 ( 15.333 8.853 -13.274) 22.129 3.625 ( 7.329 4.231 0.486) 8.476 4.226 ( 7.539 4.353 17.285) 19.354 4.729 ( -0.601 -0.347 -24.598) 24.608 5.787 ( 20.733 11.970 7.652) 25.133 7.229 ( 8.925 5.153 0.241) 10.309 7.472 ( -22.694 -13.103 -19.316) 32.555 8.723 ( 17.221 9.943 -24.979) 31.928 10.735 ( -12.995 -7.503 24.034) 28.334 12.271 ( -13.804 -7.970 -0.602) 15.951 12.546 ( -11.643 -6.722 -0.926) 13.476 14.458 ( 2.526 1.458 0.702) 3.000 16.159 ( 1.983 1.145 -6.048) 6.467 17.337 ( -8.447 -4.877 8.755) 13.107======================= Grid point 247 (34/211) =======================q-point: ( 0.40 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.180 ( 10.429 6.021 -4.374) 12.812 2.718 ( 13.233 7.640 -15.973) 22.105 3.776 ( 5.095 2.942 -0.069) 5.884 4.249 ( -6.588 -3.803 19.464) 20.898 4.722 ( 3.167 1.828 -23.077) 23.365 6.269 ( 17.610 10.167 5.938) 21.184 7.048 ( -12.209 -7.049 -11.143) 17.970 7.418 ( 6.753 3.899 0.438) 7.810 9.066 ( 11.074 6.393 -22.636) 25.998 10.507 ( -6.543 -3.777 23.060) 24.266 11.968 ( -11.101 -6.409 0.412) 12.824 12.293 ( -9.361 -5.405 -4.000) 11.526 14.519 ( 2.376 1.372 -0.137) 2.747 16.199 ( 1.793 1.035 -9.486) 9.709 17.131 ( -8.613 -4.972 11.520) 15.219======================= Grid point 248 (35/211) =======================q-point: ( 0.47 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.370 ( 5.486 3.167 -2.267) 6.728 3.008 ( 11.173 6.451 -18.840) 22.834 3.854 ( 1.263 0.729 -0.831) 1.678 3.992 ( -13.308 -7.684 12.604) 19.875 4.850 ( 6.350 3.666 -11.577) 13.703 6.574 ( 7.900 4.561 5.279) 10.539 6.911 ( 0.463 0.267 0.355) 0.642 7.533 ( 2.669 1.541 0.584) 3.137 9.230 ( 2.818 1.627 -21.896) 22.137 10.408 ( -2.477 -1.430 21.538) 21.727 11.777 ( -4.521 -2.610 0.898) 5.297 12.125 ( -4.393 -2.536 -6.939) 8.595 14.560 ( 0.944 0.545 -0.648) 1.269 16.260 ( 3.612 2.086 -12.481) 13.159 16.940 ( -7.433 -4.292 12.893) 15.489======================= Grid point 249 (36/211) =======================q-point: (-0.47 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.437 ( 0.145 0.084 0.750) 0.768 3.229 ( 6.478 3.740 -22.087) 23.319 3.672 ( -12.605 -7.278 12.200) 18.992 3.832 ( -3.033 -1.751 -1.812) 3.943 4.997 ( 5.955 3.438 -5.666) 8.909 6.610 ( -5.521 -3.187 7.313) 9.702 7.076 ( 13.425 7.751 7.026) 17.020 7.536 ( -2.403 -1.387 0.726) 2.868 9.221 ( -2.962 -1.710 -20.922) 21.200 10.356 ( -2.424 -1.400 17.487) 17.710 11.769 ( 3.802 2.195 0.523) 4.421 12.107 ( 3.145 1.816 -7.210) 8.073 14.560 ( -0.951 -0.549 -0.656) 1.279 16.381 ( 6.721 3.881 -14.432) 16.387 16.779 ( -6.249 -3.608 13.132) 14.984======================= Grid point 250 (37/211) =======================q-point: (-0.40 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.379 ( -4.969 -2.869 4.595) 7.350 3.182 ( -11.364 -6.561 -8.338) 15.548 3.518 ( 0.093 0.054 -1.496) 1.500 3.716 ( -6.638 -3.833 -2.932) 8.207 5.129 ( 5.171 2.985 -3.912) 7.138 6.328 ( -17.676 -10.205 9.911) 22.689 7.427 ( -6.572 -3.794 0.833) 7.634 7.489 ( 19.819 11.443 6.473) 23.783 9.111 ( -6.188 -3.573 -18.775) 20.089 10.310 ( -0.094 -0.055 12.356) 12.356 11.944 ( 10.485 6.054 -0.681) 12.126 12.268 ( 9.938 5.738 -3.851) 12.105 14.520 ( -2.318 -1.338 -0.117) 2.679 16.577 ( 9.592 5.538 -15.155) 18.771 16.638 ( -5.780 -3.337 12.225) 13.928======================= Grid point 251 (38/211) =======================q-point: (-0.33 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.208 ( -9.299 -5.369 9.062) 14.050 2.842 ( -16.045 -9.263 1.615) 18.597 3.498 ( -3.778 -2.181 -8.674) 9.709 3.533 ( -8.425 -4.864 -3.988) 10.514 5.236 ( 3.173 1.832 -8.121) 8.910 5.814 ( -24.127 -13.930 15.082) 31.680 7.239 ( -9.063 -5.233 0.679) 10.487 7.923 ( 14.393 8.310 -2.665) 16.832 8.934 ( -7.705 -4.448 -16.193) 18.476 10.440 ( 12.635 7.295 12.824) 19.424 12.236 ( 13.639 7.875 -2.133) 15.893 12.545 ( 12.874 7.433 0.337) 14.870 14.460 ( -2.514 -1.451 0.766) 3.002 16.491 ( -6.596 -3.808 10.957) 13.344 16.828 ( 11.081 6.397 -15.734) 20.280======================= Grid point 252 (39/211) =======================q-point: (-0.27 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.948 ( -12.475 -7.202 13.832) 19.970 2.435 ( -18.528 -10.697 4.097) 21.783 3.293 ( -14.165 -8.178 -7.136) 17.845 3.338 ( -7.582 -4.377 -4.768) 9.969 5.024 ( -24.985 -14.425 -1.565) 28.893 5.490 ( 1.599 0.923 7.430) 7.656 7.009 ( -10.113 -5.839 0.256) 11.680 8.020 ( -7.871 -4.544 -13.773) 16.501 8.888 ( 6.446 3.721 -14.407) 16.216 10.921 ( 27.204 15.706 17.780) 36.095 12.561 ( 13.302 7.680 -3.167) 15.683 12.852 ( 12.618 7.285 3.658) 15.022 14.410 ( -1.519 -0.877 1.591) 2.368 16.313 ( -8.731 -5.041 8.922) 13.463 17.083 ( 10.044 5.799 -16.313) 20.016======================= Grid point 253 (40/211) =======================q-point: (-0.20 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.627 ( -14.407 -8.318 18.564) 24.927 1.957 ( -22.083 -12.750 3.497) 25.738 2.812 ( -26.287 -15.177 -1.568) 30.394 3.193 ( -4.342 -2.507 -5.133) 7.175 4.389 ( -26.017 -15.021 7.147) 30.880 5.600 ( 5.622 3.246 -3.967) 7.608 6.771 ( -9.776 -5.644 -0.105) 11.289 7.673 ( -18.271 -10.549 -18.561) 28.100 9.179 ( 16.220 9.365 -10.689) 21.565 11.671 ( 34.984 20.198 18.875) 44.588 12.845 ( 10.400 6.004 -3.484) 12.504 13.130 ( 10.720 6.189 6.242) 13.863 14.393 ( 0.101 0.058 2.003) 2.007 16.059 ( -13.282 -7.668 6.723) 16.745 17.283 ( 6.423 3.708 -18.908) 20.311======================= Grid point 254 (41/211) =======================q-point: (-0.13 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.275 ( -15.260 -8.810 23.014) 28.985 1.379 ( -27.029 -15.605 -0.918) 31.224 2.094 ( -32.789 -18.931 11.930) 39.696 3.137 ( -0.559 -0.323 -4.999) 5.041 3.829 ( -21.233 -12.259 5.507) 25.129 5.725 ( 4.678 2.701 -8.443) 10.023 6.560 ( -7.824 -4.517 -0.069) 9.035 7.230 ( -18.741 -10.820 -22.090) 30.923 9.645 ( 24.519 14.156 5.657) 28.871 12.526 ( 36.184 20.891 13.966) 44.054 13.044 ( 6.362 3.673 -3.307) 8.057 13.358 ( 8.913 5.146 9.462) 13.980 14.412 ( 1.356 0.783 2.018) 2.554 15.659 ( -21.102 -12.183 3.903) 24.677 17.351 ( -2.104 -1.215 -27.788) 27.894======================= Grid point 255 (42/211) =======================q-point: (-0.07 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.701 ( -27.207 -15.708 2.027) 31.481 0.914 ( -15.005 -8.663 27.159) 32.215 1.347 ( -28.816 -16.637 31.152) 45.581 3.152 ( 1.409 0.813 -4.335) 4.630 3.392 ( -15.103 -8.720 -0.613) 17.451 5.813 ( 2.634 1.521 -10.668) 11.093 6.414 ( -4.230 -2.442 0.379) 4.899 6.767 ( -21.304 -12.300 -22.226) 33.153 10.536 ( 60.258 34.790 42.342) 81.451 13.149 ( 2.630 1.519 -3.158) 4.381 13.245 ( 17.955 10.366 0.265) 20.735 13.640 ( 19.158 11.061 16.636) 27.679 14.447 ( 1.400 0.808 1.999) 2.571 15.022 ( -34.020 -19.641 -3.932) 39.479 17.024 ( -32.457 -18.739 -48.200) 61.056======================= Grid point 257 (43/211) =======================q-point: ( 0.07 0.07 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.849 ( -13.382 21.447 24.819) 35.427 1.093 ( 4.774 33.819 -6.320) 34.734 2.139 ( 36.795 26.902 21.389) 50.349 3.226 ( 8.613 1.265 -7.225) 11.313 3.497 ( -7.487 20.259 3.778) 21.926 5.747 ( -2.935 -4.371 -9.670) 11.011 6.532 ( 5.241 7.439 0.482) 9.113 7.111 ( 11.101 18.845 -23.286) 31.947 9.772 ( -21.332 -30.018 12.362) 38.845 12.751 ( -20.063 -35.174 11.443) 42.080 13.086 ( -3.130 -4.590 -3.132) 6.377 13.396 ( -6.862 -8.802 10.246) 15.151 14.413 ( -0.608 -2.499 2.247) 3.415 15.473 ( 9.703 26.350 -0.369) 28.082 17.423 ( 12.461 4.873 -27.977) 31.012======================= Grid point 258 (44/211) =======================q-point: ( 0.13 0.07 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.987 ( 5.062 17.797 12.670) 22.425 1.527 ( 7.218 29.178 -9.585) 31.549 2.988 ( 29.800 12.289 14.255) 35.246 3.499 ( 16.450 15.198 -8.934) 24.112 3.626 ( 1.281 17.820 5.358) 18.652 5.625 ( -4.869 -5.417 -7.605) 10.531 6.730 ( 6.523 9.929 0.317) 11.884 7.527 ( 15.097 16.936 -20.059) 30.284 9.137 ( -23.651 -19.345 -12.571) 33.040 11.987 ( -24.763 -30.372 18.735) 43.436 12.948 ( -6.661 -5.755 -3.233) 9.378 13.183 ( -7.922 -8.355 5.466) 12.745 14.384 ( 0.385 -2.395 2.467) 3.460 15.849 ( 7.561 15.942 -0.296) 17.647 17.557 ( 4.716 -5.753 -10.042) 12.497======================= Grid point 259 (45/211) =======================q-point: ( 0.20 0.07 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.327 ( 13.664 13.446 3.541) 19.495 1.935 ( 8.517 22.928 -11.275) 26.933 3.361 ( 9.365 5.031 3.596) 11.222 3.887 ( 9.070 12.712 4.298) 16.196 4.160 ( 28.660 21.026 -3.994) 35.769 5.488 ( -3.266 -4.639 -3.448) 6.639 6.953 ( 6.467 10.698 -0.023) 12.501 7.974 ( 14.000 15.607 -14.274) 25.364 8.520 ( -23.476 -15.576 -29.286) 40.637 11.317 ( -19.294 -22.629 22.402) 37.232 12.728 ( -10.572 -7.344 -2.567) 13.125 12.937 ( -9.609 -9.180 2.896) 13.601 14.385 ( 1.655 -0.659 2.121) 2.770 16.066 ( 3.201 8.459 -1.528) 9.173 17.512 ( -0.564 -8.833 -0.079) 8.852======================= Grid point 260 (46/211) =======================q-point: ( 0.27 0.07 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.708 ( 14.707 10.471 -0.640) 18.065 2.297 ( 9.244 17.090 -12.710) 23.218 3.556 ( 6.727 6.089 1.348) 9.173 4.169 ( 8.348 10.700 7.509) 15.511 4.680 ( 8.891 5.666 -14.275) 17.746 5.541 ( 14.089 3.890 5.090) 15.477 7.165 ( 5.705 8.381 -0.629) 10.159 7.812 ( -26.157 -8.032 -18.376) 32.960 8.528 ( 17.100 11.746 -25.389) 32.787 10.847 ( -12.178 -14.980 23.003) 30.031 12.433 ( -13.189 -8.141 -1.526) 15.574 12.661 ( -10.488 -9.435 0.574) 14.119 14.430 ( 2.708 1.617 1.355) 3.433 16.156 ( 0.621 3.588 -3.962) 5.381 17.373 ( -3.990 -9.804 5.899) 12.117======================= Grid point 261 (47/211) =======================q-point: ( 0.33 0.07 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.044 ( 12.213 7.801 -1.931) 14.620 2.617 ( 9.737 12.648 -14.433) 21.519 3.718 ( 5.159 4.087 0.292) 6.588 4.351 ( -1.488 7.691 18.263) 19.873 4.697 ( -0.559 -1.680 -24.491) 24.555 5.975 ( 23.040 5.962 5.921) 24.524 7.205 ( -10.029 -5.979 -11.935) 16.697 7.452 ( -5.433 8.864 -2.893) 10.791 8.929 ( 13.808 9.921 -21.170) 27.153 10.567 ( -6.515 -7.853 21.566) 23.858 12.117 ( -12.821 -6.984 -0.447) 14.607 12.385 ( -9.423 -9.065 -2.187) 13.257 14.504 ( 2.422 3.341 0.496) 4.156 16.185 ( 0.587 1.156 -7.187) 7.303 17.184 ( -5.648 -9.637 9.667) 14.772======================= Grid point 262 (48/211) =======================q-point: ( 0.40 0.07 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.290 ( 7.932 4.979 -1.246) 9.448 2.905 ( 9.757 9.742 -16.569) 21.555 3.798 ( 1.791 -1.979 0.206) 2.677 4.233 ( -14.002 3.163 12.625) 19.116 4.778 ( 6.251 3.696 -15.776) 17.368 6.366 ( 16.624 -0.450 4.449) 17.215 6.979 ( -7.176 0.646 -5.022) 8.782 7.537 ( 1.170 6.183 1.553) 6.482 9.189 ( 6.144 5.415 -19.864) 21.486 10.439 ( -2.817 -1.907 19.971) 20.259 11.866 ( -8.553 -3.537 0.399) 9.264 12.160 ( -5.632 -7.634 -5.484) 10.958 14.571 ( 0.648 3.781 -0.196) 3.841 16.219 ( 2.446 0.801 -10.373) 10.688 16.989 ( -5.479 -8.600 11.841) 15.626======================= Grid point 263 (49/211) =======================q-point: ( 0.47 0.07 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.422 ( 2.748 2.092 1.014) 3.600 3.153 ( 7.920 6.979 -19.162) 21.878 3.707 ( -4.936 -10.007 4.265) 11.945 4.040 ( -12.812 7.517 4.025) 15.390 4.931 ( 5.917 4.287 -7.545) 10.504 6.535 ( 6.532 -8.097 5.017) 11.550 6.999 ( 4.492 8.250 4.352) 10.353 7.577 ( -1.642 1.839 1.571) 2.923 9.258 ( -1.549 0.880 -19.037) 19.121 10.396 ( -2.471 0.836 17.495) 17.688 11.765 ( -1.146 1.350 0.603) 1.871 12.054 ( 1.247 -4.361 -7.660) 8.902 14.596 ( -1.731 2.846 -0.512) 3.371 16.301 ( 5.511 2.016 -12.724) 14.012 16.820 ( -4.475 -7.160 12.719) 15.266======================= Grid point 265 (50/211) =======================q-point: (-0.47 0.07 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.428 ( -2.761 -0.885 4.568) 5.411 3.246 ( -3.369 -4.643 -14.928) 15.993 3.537 ( -2.159 -1.365 1.917) 3.194 3.900 ( -11.982 6.255 -1.173) 13.567 5.069 ( 5.135 3.459 -3.449) 7.087 6.414 ( -6.637 -14.918 7.314) 17.891 7.296 ( 15.372 13.003 7.372) 21.441 7.517 ( -5.428 -0.849 1.096) 5.602 9.176 ( -5.723 -3.101 -17.428) 18.604 10.348 ( -3.601 0.872 12.609) 13.142 11.853 ( 6.561 5.790 -0.146) 8.751 12.127 ( 9.212 0.234 -6.029) 11.011 14.569 ( -3.514 1.117 -0.288) 3.699 16.460 ( 8.918 3.864 -13.938) 16.992 16.680 ( -4.013 -5.701 12.503) 14.316======================= Grid point 266 (51/211) =======================q-point: (-0.40 0.07 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.306 ( -7.860 -4.656 9.157) 12.935 2.993 ( -12.185 -10.408 -2.889) 16.283 3.549 ( -1.938 2.282 -6.615) 7.261 3.734 ( -12.959 5.250 -5.589) 15.058 5.188 ( 4.750 2.753 -3.507) 6.515 6.013 ( -17.795 -19.531 10.608) 28.472 7.378 ( -8.865 -1.136 0.784) 8.971 7.741 ( 17.731 12.578 1.744) 21.809 9.001 ( -7.786 -7.627 -15.338) 18.816 10.347 ( 3.517 3.519 10.281) 11.422 12.094 ( 11.687 8.261 -1.531) 14.393 12.360 ( 14.020 3.308 -1.950) 14.537 14.503 ( -3.891 -0.583 0.446) 3.960 16.551 ( -4.365 -4.890 10.813) 12.644 16.692 ( 10.949 5.894 -13.730) 18.524======================= Grid point 267 (52/211) =======================q-point: (-0.33 0.07 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.058 ( -11.437 -9.956 14.109) 20.712 2.649 ( -15.606 -8.570 -0.759) 17.821 3.439 ( -10.321 -1.832 -1.321) 10.565 3.569 ( -13.133 6.673 -11.765) 18.853 5.243 ( -8.947 -3.484 -10.624) 14.320 5.473 ( -10.474 -16.157 17.948) 26.323 7.185 ( -11.839 -0.387 0.454) 11.854 8.077 ( 4.309 6.819 -10.015) 12.859 8.794 ( -1.282 -9.512 -14.420) 17.322 10.614 ( 19.960 8.834 14.953) 26.459 12.408 ( 13.277 8.387 -2.791) 15.950 12.661 ( 15.028 3.885 1.767) 15.623 14.430 ( -2.727 -1.643 1.345) 3.456 16.410 ( -6.569 -3.989 9.017) 11.847 16.959 ( 11.220 6.708 -13.796) 19.006======================= Grid point 268 (53/211) =======================q-point: (-0.27 0.07 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.706 ( -12.861 -15.897 18.585) 27.632 2.252 ( -20.329 -7.553 -1.598) 21.745 3.164 ( -19.407 -2.032 0.246) 19.514 3.390 ( -14.285 8.228 -9.869) 19.213 4.656 ( -26.747 -20.858 7.546) 34.747 5.499 ( 7.509 0.170 -1.566) 7.673 6.957 ( -13.335 -0.108 0.118) 13.336 7.932 ( -18.424 -3.246 -17.125) 25.362 8.900 ( 17.997 -3.043 -14.827) 23.516 11.204 ( 33.502 10.932 19.286) 40.173 12.712 ( 11.877 6.445 -3.396) 13.933 12.955 ( 13.827 2.862 4.464) 14.809 14.382 ( -0.558 -1.781 1.957) 2.705 16.221 ( -10.655 -4.094 6.516) 13.143 17.210 ( 8.658 7.077 -14.179) 18.058======================= Grid point 269 (54/211) =======================q-point: (-0.20 0.07 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.289 ( -12.698 -20.623 22.469) 33.036 1.749 ( -26.560 -10.717 -5.640) 29.191 2.698 ( -33.999 5.789 7.955) 35.394 3.268 ( -9.391 9.105 -8.024) 15.345 4.007 ( -20.952 -21.359 8.781) 31.182 5.636 ( 7.029 0.500 -6.841) 9.821 6.723 ( -12.399 -0.087 0.037) 12.399 7.519 ( -21.801 -3.916 -20.177) 29.962 9.265 ( 24.729 -1.145 -8.289) 26.106 11.970 ( 40.460 8.076 18.044) 45.031 12.947 ( 8.752 3.153 -3.358) 9.890 13.202 ( 11.702 1.020 6.651) 13.499 14.377 ( 1.557 -0.984 2.151) 2.832 15.927 ( -17.610 -5.293 3.763) 18.770 17.392 ( 2.880 7.387 -17.392) 19.114======================= Grid point 274 (55/211) =======================q-point: ( 0.13 0.13 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.395 ( -1.122 21.052 17.251) 27.240 2.084 ( 3.621 23.925 -9.424) 25.968 3.222 ( 13.951 11.134 6.138) 18.876 3.653 ( 22.391 6.001 -15.574) 27.927 4.239 ( -0.109 34.345 14.109) 37.130 5.498 ( -4.243 -6.765 -4.935) 9.388 6.961 ( 6.664 11.908 -0.049) 13.646 7.909 ( 12.694 19.539 -18.210) 29.572 8.763 ( -21.108 -16.604 -19.184) 33.004 11.346 ( -14.726 -30.953 20.610) 39.996 12.789 ( -5.426 -9.927 -3.243) 11.769 12.978 ( -7.151 -11.613 4.102) 14.242 14.359 ( 0.308 0.259 2.253) 2.288 16.134 ( 1.554 11.445 1.871) 11.700 17.375 ( 3.239 -11.282 -7.123) 13.730======================= Grid point 275 (56/211) =======================q-point: ( 0.20 0.13 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.650 ( 6.610 17.380 10.810) 21.509 2.370 ( 4.224 18.606 -11.384) 22.217 3.496 ( 7.916 7.422 3.023) 11.264 4.060 ( 16.216 6.169 -14.068) 22.336 4.657 ( 6.539 24.883 10.405) 27.752 5.402 ( 2.596 -3.035 -1.338) 4.212 7.177 ( 4.375 9.990 -0.734) 10.930 8.197 ( -24.825 -7.187 -17.650) 31.296 8.360 ( 15.846 13.012 -21.039) 29.377 10.858 ( -9.822 -20.811 20.403) 30.755 12.549 ( -9.734 -10.153 -2.715) 14.325 12.718 ( -8.272 -12.155 1.915) 14.827 14.398 ( 2.637 2.244 1.965) 3.982 16.218 ( -1.756 6.055 -0.758) 6.350 17.282 ( 0.523 -13.126 0.546) 13.147======================= Grid point 276 (57/211) =======================q-point: ( 0.27 0.13 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.951 ( 9.017 12.917 6.208) 16.932 2.622 ( 5.548 13.894 -12.520) 19.508 3.675 ( 5.033 4.856 0.351) 7.003 4.375 ( 10.681 8.655 -6.563) 15.233 4.772 ( -8.293 4.687 -0.568) 9.543 5.644 ( 19.466 5.852 3.705) 20.661 7.281 ( -1.983 2.354 -5.534) 6.332 7.739 ( -18.038 0.524 -11.245) 21.262 8.784 ( 14.996 12.377 -15.745) 25.019 10.573 ( -4.641 -10.175 17.332) 20.627 12.255 ( -11.442 -9.289 -2.046) 14.879 12.441 ( -8.799 -12.053 -0.251) 14.925 14.492 ( 3.575 4.512 1.339) 5.910 16.218 ( -2.415 2.400 -3.887) 5.167 17.133 ( -1.878 -13.147 5.901) 14.532======================= Grid point 277 (58/211) =======================q-point: ( 0.33 0.13 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.214 ( 7.728 8.675 4.029) 12.296 2.859 ( 7.230 10.462 -13.423) 18.491 3.758 ( 1.360 -0.864 -1.324) 2.086 4.530 ( -10.524 9.525 14.071) 19.987 4.699 ( 5.161 2.445 -19.281) 20.109 6.034 ( 18.733 -0.201 3.093) 18.987 7.148 ( -9.864 0.714 -8.650) 13.138 7.618 ( -3.293 5.666 2.412) 6.983 9.114 ( 9.895 7.755 -13.836) 18.695 10.467 ( -1.754 -0.684 13.892) 14.019 11.981 ( -9.415 -6.494 -1.320) 11.513 12.174 ( -7.084 -11.420 -3.046) 13.780 14.600 ( 2.090 5.911 0.641) 6.302 16.204 ( -0.385 0.774 -6.972) 7.025 16.958 ( -2.964 -12.054 9.271) 15.493======================= Grid point 278 (59/211) =======================q-point: ( 0.40 0.13 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.392 ( 4.261 4.924 4.347) 7.829 3.090 ( 7.826 7.811 -14.605) 18.318 3.693 ( -3.532 -7.390 -0.503) 8.207 4.375 ( -14.461 9.808 5.262) 18.249 4.871 ( 6.603 5.241 -9.329) 12.574 6.266 ( 12.336 -8.880 2.448) 15.395 7.071 ( -2.655 7.979 0.363) 8.417 7.624 ( -1.505 1.673 3.792) 4.409 9.276 ( 2.095 2.840 -12.868) 13.344 10.465 ( -2.050 4.921 11.930) 13.067 11.816 ( -3.819 -1.822 -0.611) 4.275 11.981 ( -1.640 -9.559 -6.332) 11.583 14.670 ( -1.210 5.553 0.094) 5.685 16.236 ( 3.225 1.068 -9.388) 9.984 16.792 ( -2.571 -10.242 11.023) 15.265======================= Grid point 279 (60/211) =======================q-point: (-0.53 0.13 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.459 ( -0.532 1.436 6.875) 7.043 3.237 ( 0.874 -0.809 -13.236) 13.289 3.552 ( -1.946 -3.086 -1.429) 3.918 4.228 ( -14.372 10.550 -0.450) 17.834 5.021 ( 4.763 4.264 -3.355) 7.220 6.280 ( 3.090 -15.480 3.267) 16.120 7.224 ( 7.590 12.764 6.101) 16.054 7.583 ( -3.218 -1.436 2.619) 4.390 9.253 ( -5.045 -1.502 -11.843) 12.960 10.455 ( -5.330 4.778 9.222) 11.675 11.820 ( 3.203 3.492 -0.120) 4.740 11.951 ( 7.344 -5.465 -7.574) 11.881 14.666 ( -4.436 3.543 -0.071) 5.677 16.347 ( 7.182 2.450 -10.753) 13.161 16.661 ( -1.727 -7.894 11.492) 14.049======================= Grid point 280 (61/211) =======================q-point: (-0.47 0.13 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.393 ( -6.321 -2.844 11.102) 13.088 3.076 ( -8.944 -9.255 -6.175) 14.275 3.594 ( 1.300 4.360 -7.808) 9.037 4.071 ( -15.229 10.275 -5.588) 19.202 5.132 ( 4.250 2.388 0.418) 4.893 6.054 ( -8.956 -18.655 5.397) 21.385 7.488 ( -4.842 -2.162 -0.233) 5.308 7.571 ( 15.150 12.668 5.083) 20.392 9.085 ( -9.496 -5.491 -10.469) 15.164 10.392 ( -4.611 3.160 6.377) 8.480 11.986 ( 9.191 6.541 -1.112) 11.335 12.121 ( 14.397 -0.675 -4.422) 15.076 14.593 ( -5.999 1.003 0.361) 6.093 16.501 ( 4.878 -3.384 -3.422) 6.853 16.601 ( 3.919 1.917 3.167) 5.391======================= Grid point 281 (62/211) =======================q-point: (-0.40 0.13 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.173 ( -11.993 -8.213 15.268) 21.081 2.806 ( -11.601 -7.285 -6.053) 14.977 3.592 ( -5.980 1.981 -3.045) 6.997 3.914 ( -14.686 11.675 -12.643) 22.624 5.234 ( 5.748 0.788 1.270) 5.939 5.590 ( -20.799 -19.350 7.724) 29.439 7.363 ( -7.654 -0.755 -0.153) 7.692 7.969 ( 15.866 8.321 -6.938) 19.212 8.811 ( -12.230 -9.639 -10.252) 18.644 10.437 ( 7.194 4.805 9.906) 13.152 12.255 ( 12.796 6.457 -2.595) 14.566 12.408 ( 16.433 1.614 -0.346) 16.516 14.488 ( -5.465 -0.816 1.204) 5.656 16.440 ( -2.140 -5.900 6.105) 8.756 16.830 ( 11.332 7.615 -7.541) 15.597======================= Grid point 282 (63/211) =======================q-point: (-0.33 0.13 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.817 ( -15.769 -11.864 17.348) 26.274 2.499 ( -15.818 -6.581 -7.157) 18.567 3.439 ( -12.265 1.813 2.268) 12.604 3.782 ( -15.158 13.472 -15.886) 25.761 4.949 ( -28.198 -19.011 11.476) 35.892 5.358 ( 7.262 0.657 -1.923) 7.541 7.190 ( -11.626 0.131 -0.093) 11.627 8.211 ( -5.379 6.503 -18.416) 20.258 8.544 ( 5.500 -14.667 -13.121) 20.434 10.773 ( 23.521 6.228 17.518) 29.982 12.546 ( 13.269 3.986 -3.288) 14.240 12.712 ( 15.624 1.354 2.433) 15.870 14.398 ( -3.259 -1.119 1.923) 3.946 16.321 ( -5.369 -4.933 4.223) 8.425 17.115 ( 10.983 8.462 -7.122) 15.587======================= Grid point 290 (64/211) =======================q-point: ( 0.20 0.20 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.007 ( 2.169 16.758 14.311) 22.143 2.690 ( 2.405 12.953 -9.795) 16.417 3.634 ( 5.373 5.140 -0.548) 7.456 4.176 ( 17.900 5.583 -16.332) 24.866 5.059 ( -12.843 10.471 12.504) 20.758 5.442 ( 11.526 10.095 -1.212) 15.370 7.334 ( 0.636 5.381 -2.294) 5.884 8.000 ( -13.755 -10.060 -13.983) 22.044 8.694 ( 9.384 16.092 -8.864) 20.629 10.526 ( -1.894 -10.274 12.667) 16.419 12.318 ( -7.545 -12.040 -3.258) 14.578 12.441 ( -6.847 -14.710 0.743) 16.243 14.479 ( 3.271 5.434 1.671) 6.559 16.316 ( -4.638 3.698 0.544) 5.956 16.995 ( 0.921 -14.410 -0.015) 14.440======================= Grid point 291 (65/211) =======================q-point: ( 0.27 0.20 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.216 ( 4.003 12.389 11.246) 17.204 2.861 ( 4.049 9.761 -10.587) 14.958 3.723 ( 1.793 -0.801 -3.658) 4.152 4.521 ( 13.824 6.354 -13.504) 20.343 4.896 ( -13.750 6.982 9.228) 17.971 5.757 ( 13.128 4.437 0.607) 13.871 7.311 ( -6.589 2.052 -7.106) 9.906 7.744 ( -7.140 -2.032 0.570) 7.445 9.015 ( 10.454 9.972 -6.935) 16.025 10.481 ( 1.057 1.691 6.988) 7.267 12.052 ( -8.563 -10.729 -3.475) 14.160 12.174 ( -6.769 -13.354 -0.689) 14.987 14.611 ( 3.948 6.892 1.205) 8.034 16.258 ( -4.215 1.686 -2.896) 5.385 16.854 ( -0.483 -13.602 5.205) 14.572======================= Grid point 292 (66/211) =======================q-point: ( 0.33 0.20 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.388 ( 3.292 7.938 9.687) 12.949 3.041 ( 6.192 7.554 -10.710) 14.495 3.675 ( -2.502 -6.859 -4.207) 8.426 4.734 ( -13.168 10.146 7.115) 18.082 4.794 ( 8.566 6.241 -10.964) 15.249 5.967 ( 11.273 -6.200 0.056) 12.866 7.227 ( -5.700 6.451 -2.761) 9.040 7.660 ( -2.066 -1.353 6.057) 6.541 9.239 ( 5.872 4.524 -5.583) 9.280 10.562 ( 0.245 9.668 3.824) 10.400 11.821 ( -4.105 -10.998 -4.662) 12.631 11.948 ( -5.175 -8.625 -1.675) 10.197 14.735 ( 1.377 6.878 0.687) 7.048 16.224 ( -0.815 1.362 -5.185) 5.423 16.708 ( -0.958 -11.899 8.020) 14.382======================= Grid point 293 (67/211) =======================q-point: ( 0.40 0.20 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.485 ( 0.491 3.846 10.304) 11.009 3.206 ( 3.683 3.052 -10.217) 11.281 3.539 ( -2.120 -6.364 -4.124) 7.874 4.599 ( -14.108 11.254 0.346) 18.050 4.982 ( 5.362 5.298 -3.936) 8.503 6.031 ( 7.252 -13.002 -0.342) 14.892 7.273 ( 1.111 10.543 3.719) 11.234 7.606 ( -2.026 -2.991 5.127) 6.272 9.304 ( -1.239 0.173 -5.034) 5.187 10.633 ( -5.511 10.614 2.948) 12.317 11.718 ( 5.751 -9.870 -6.472) 13.129 11.842 ( -0.385 -1.728 -1.780) 2.510 14.782 ( -3.189 5.016 0.304) 5.952 16.269 ( 3.840 2.214 -6.418) 7.800 16.587 ( -0.145 -9.362 9.122) 13.072======================= Grid point 295 (68/211) =======================q-point: (-0.53 0.20 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.471 ( -4.379 -0.606 12.741) 13.486 3.134 ( -7.099 -6.471 -6.954) 11.859 3.576 ( 5.282 3.217 -8.171) 10.248 4.456 ( -15.009 11.116 -5.147) 19.373 5.091 ( 2.863 1.699 2.245) 4.016 5.959 ( 0.069 -14.012 -0.008) 14.012 7.459 ( 6.523 5.856 0.097) 8.766 7.536 ( -0.716 0.175 7.454) 7.491 9.208 ( -8.007 -2.207 -4.738) 9.562 10.566 ( -9.973 5.015 1.591) 11.276 11.837 ( 14.706 -3.960 -5.826) 16.307 11.900 ( 6.055 2.898 -1.333) 6.844 14.728 ( -6.811 2.326 0.396) 7.208 16.379 ( 5.305 -1.206 -5.448) 7.700 16.538 ( 3.527 -1.874 7.614) 8.598======================= Grid point 296 (69/211) =======================q-point: (-0.47 0.20 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.307 ( -10.610 -5.203 14.941) 19.049 2.924 ( -9.221 -5.112 -8.169) 13.337 3.672 ( 0.308 3.124 -6.286) 7.027 4.304 ( -14.906 11.721 -11.366) 22.108 5.127 ( 3.234 -4.989 7.690) 9.720 5.739 ( -11.450 -8.919 0.758) 14.534 7.423 ( -2.126 -4.252 -2.995) 5.618 7.761 ( 12.777 4.545 0.817) 13.586 8.991 ( -13.395 -2.325 -5.257) 14.577 10.455 ( -4.470 2.465 3.847) 6.392 12.074 ( 12.916 0.424 -4.114) 13.562 12.130 ( 15.669 2.784 -0.568) 15.925 14.607 ( -7.839 0.402 1.020) 7.915 16.377 ( 1.187 -6.656 0.972) 6.831 16.713 ( 10.452 6.919 0.366) 12.539======================= Grid point 307 (70/211) =======================q-point: ( 0.27 0.27 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.433 ( 1.591 8.139 14.169) 16.418 3.042 ( 2.429 8.408 -8.492) 12.195 3.637 ( -1.252 -7.099 -7.049) 10.082 4.659 ( 13.734 7.173 -8.705) 17.772 5.025 ( -8.146 4.787 6.929) 11.717 5.805 ( 1.222 0.384 -2.432) 2.749 7.384 ( -5.182 4.631 -3.036) 7.584 7.642 ( 0.187 -6.920 7.655) 10.321 9.192 ( 5.356 7.238 -2.104) 9.247 10.620 ( 5.754 10.538 -0.778) 12.032 11.791 ( -8.540 -14.626 -5.311) 17.750 11.945 ( -3.427 -8.140 -0.835) 8.871 14.756 ( 4.124 6.619 0.763) 7.836 16.292 ( -4.674 1.717 -1.688) 5.258 16.596 ( -0.250 -11.015 4.761) 12.002======================= Grid point 308 (71/211) =======================q-point: ( 0.33 0.27 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.520 ( 0.653 4.560 14.209) 14.937 3.183 ( 4.059 6.770 -8.353) 11.493 3.504 ( -3.052 -9.116 -6.240) 11.461 4.906 ( -0.917 5.963 -0.543) 6.057 4.944 ( -1.330 7.562 -1.334) 7.793 5.807 ( 3.975 -8.091 -3.619) 9.714 7.377 ( -1.998 7.248 2.143) 7.818 7.589 ( -0.232 -4.761 7.087) 8.541 9.307 ( 1.834 2.228 -0.527) 2.934 10.831 ( 0.537 15.648 -2.729) 15.893 11.523 ( -1.384 -16.636 -6.393) 17.876 11.840 ( -1.631 -2.940 -1.183) 3.565 14.861 ( 0.466 4.822 0.460) 4.866 16.267 ( -0.610 2.885 -1.918) 3.517 16.487 ( 0.080 -9.273 5.787) 10.931======================= Grid point 309 (72/211) =======================q-point: (-0.60 0.27 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.535 ( -2.583 0.780 14.710) 14.955 3.208 ( -6.334 -1.931 -7.214) 9.793 3.476 ( 7.511 0.070 -7.459) 10.585 4.803 ( -12.135 7.977 -3.060) 14.841 5.057 ( 2.404 0.369 1.711) 2.974 5.799 ( 4.412 -7.285 -4.050) 9.431 7.443 ( 0.577 3.038 2.714) 4.115 7.539 ( 0.255 -0.927 7.128) 7.193 9.301 ( -3.527 -0.085 -0.488) 3.562 10.838 ( -13.383 7.056 -2.859) 15.397 11.518 ( 14.895 -6.959 -6.542) 17.694 11.836 ( 2.805 0.261 -1.257) 3.085 14.859 ( -4.613 2.125 0.386) 5.094 16.309 ( 1.429 0.190 -2.115) 2.559 16.443 ( 4.191 -2.822 5.927) 7.789======================= Grid point 323 (73/211) =======================q-point: ( 0.33 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 347Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.566 ( -0.000 -0.000 16.043) 16.043 3.329 ( -3.319 -6.639 -7.259) 10.382 3.329 ( 3.319 6.639 -7.259) 10.382 5.003 ( -1.609 -3.219 -0.029) 3.599 5.003 ( 1.609 3.219 -0.029) 3.599 5.708 ( -0.000 -0.000 -6.156) 6.156 7.495 ( -1.747 -3.494 5.386) 6.653 7.495 ( 1.747 3.494 5.386) 6.653 9.331 ( -0.000 -0.000 1.082) 1.082 11.172 ( -7.663 -15.326 -5.650) 18.042 11.172 ( 7.663 15.326 -5.650) 18.042 11.811 ( -0.000 -0.000 -1.352) 1.352 14.914 ( -0.000 -0.000 0.306) 0.306 16.343 ( -2.004 -4.008 2.214) 4.998 16.343 ( 2.004 4.008 2.214) 4.998======================= Grid point 482 (74/211) =======================q-point: ( 0.00 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 211Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.133 ( 0.000 -0.000 26.981) 26.981 1.133 ( 0.000 0.000 26.981) 26.981 1.677 ( 0.000 0.000 42.686) 42.686 3.098 ( 0.000 0.000 -5.997) 5.997 3.098 ( 0.000 0.000 -5.997) 5.997 5.540 ( 0.000 0.000 -20.518) 20.518 6.390 ( 0.000 -0.000 1.387) 1.387 6.390 ( 0.000 -0.000 1.387) 1.387 12.851 ( -0.000 0.000 0.889) 0.889 13.096 ( 0.000 -0.000 -4.750) 4.750 13.096 ( 0.000 0.000 -4.750) 4.750 13.437 ( 0.000 0.000 1.347) 1.347 14.521 ( 0.000 -0.000 3.023) 3.023 14.521 ( 0.000 0.000 3.023) 3.023 15.993 ( 0.000 0.000 0.814) 0.814======================= Grid point 483 (75/211) =======================q-point: ( 0.07 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.947 ( -4.532 -2.617 26.827) 27.333 1.160 ( -0.521 -0.301 30.846) 30.852 2.149 ( 31.017 17.907 26.287) 44.427 3.146 ( 1.931 1.115 -4.449) 4.977 3.170 ( 7.154 4.131 -3.198) 8.858 5.522 ( -1.604 -0.926 -19.143) 19.232 6.452 ( 4.501 2.599 1.199) 5.333 6.520 ( 10.701 6.178 -6.287) 13.864 10.985 ( -74.266 -42.877 12.290) 86.631 13.055 ( -2.996 -1.730 -4.834) 5.945 13.306 ( -10.831 -6.253 4.021) 13.137 13.933 ( -17.701 -10.220 13.829) 24.678 14.517 ( -0.798 -0.461 3.129) 3.262 14.772 ( 39.019 22.528 -9.215) 45.988 16.529 ( 33.596 19.396 -19.175) 43.273======================= Grid point 484 (76/211) =======================q-point: ( 0.13 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.953 ( 5.241 3.026 20.157) 21.046 1.268 ( 9.370 5.410 22.058) 24.568 2.887 ( 28.238 16.303 -1.206) 32.629 3.200 ( 2.933 1.693 -2.801) 4.394 3.454 ( 18.350 10.595 13.500) 25.124 5.469 ( -2.625 -1.515 -15.852) 16.139 6.594 ( 7.326 4.230 0.681) 8.486 6.846 ( 16.148 9.323 -17.067) 25.278 9.538 ( -50.269 -29.023 -0.937) 58.053 12.839 ( -27.244 -15.730 16.206) 35.388 12.953 ( -5.685 -3.282 -4.906) 8.195 13.486 ( -14.982 -8.650 8.699) 19.364 14.488 ( -1.464 -0.845 3.280) 3.690 15.506 ( 22.544 13.016 -1.427) 26.070 17.180 ( 19.304 11.145 -21.350) 30.866======================= Grid point 485 (77/211) =======================q-point: ( 0.20 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.172 ( 12.389 7.153 10.961) 18.022 1.556 ( 13.932 8.043 10.055) 18.971 3.295 ( 5.205 3.005 -1.720) 6.251 3.409 ( 17.146 9.899 -24.184) 31.255 4.043 ( 28.193 16.277 26.556) 42.012 5.416 ( -1.119 -0.646 -10.319) 10.400 6.789 ( 9.004 5.199 0.291) 10.401 7.266 ( 19.080 11.016 -24.590) 33.016 8.503 ( -38.366 -22.151 -14.048) 46.476 12.174 ( -26.881 -15.520 23.681) 39.042 12.782 ( -8.806 -5.084 -4.585) 11.154 13.167 ( -13.212 -7.628 2.754) 15.502 14.457 ( -0.938 -0.542 3.124) 3.306 15.892 ( 10.823 6.249 0.511) 12.508 17.467 ( 6.137 3.543 -11.766) 13.735======================= Grid point 486 (78/211) =======================q-point: ( 0.27 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.499 ( 14.593 8.425 4.533) 17.450 1.890 ( 13.781 7.956 0.927) 15.939 3.443 ( 7.108 4.104 -1.370) 8.321 3.764 ( 13.332 7.697 -27.347) 31.382 4.588 ( 13.794 7.964 17.264) 23.490 5.504 ( 11.395 6.579 0.555) 13.169 7.012 ( 9.673 5.584 0.313) 11.173 7.616 ( -12.762 -7.368 -35.053) 38.025 7.826 ( 4.322 2.495 -10.427) 11.560 11.609 ( -20.656 -11.926 24.995) 34.549 12.538 ( -11.645 -6.723 -3.553) 13.908 12.841 ( -14.314 -8.264 -0.823) 16.549 14.451 ( 0.442 0.255 2.360) 2.414 16.050 ( 3.213 1.855 -0.481) 3.741 17.517 ( -1.177 -0.679 -3.728) 3.968======================= Grid point 487 (79/211) =======================q-point: ( 0.33 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.837 ( 13.562 7.830 0.812) 15.682 2.197 ( 12.132 7.004 -5.520) 15.057 3.616 ( 7.074 4.084 -1.451) 8.297 4.042 ( 9.876 5.702 -29.449) 31.579 4.672 ( -3.433 -1.982 11.026) 11.717 5.941 ( 21.930 12.661 8.897) 26.840 7.125 ( -16.427 -9.484 -16.142) 24.907 7.238 ( 9.147 5.281 0.637) 10.581 8.246 ( 18.644 10.764 -23.247) 31.684 11.200 ( -13.930 -8.042 23.767) 28.699 12.247 ( -12.543 -7.242 -1.890) 14.606 12.496 ( -14.684 -8.478 -4.696) 17.594 14.476 ( 1.562 0.902 1.097) 2.111 16.075 ( -0.509 -0.294 -2.901) 2.960 17.438 ( -5.086 -2.936 1.916) 6.177======================= Grid point 488 (80/211) =======================q-point: ( 0.40 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.126 ( 10.640 6.143 -1.094) 12.334 2.464 ( 10.471 6.046 -10.174) 15.802 3.759 ( 4.744 2.739 -1.642) 5.719 4.182 ( -0.123 -0.071 -27.220) 27.221 4.584 ( -0.649 -0.375 9.541) 9.571 6.414 ( 16.618 9.594 9.195) 21.278 6.902 ( -2.460 -1.420 -3.761) 4.713 7.432 ( 6.895 3.981 0.910) 8.014 8.624 ( 12.699 7.332 -22.084) 26.509 10.947 ( -7.680 -4.434 22.119) 23.831 11.972 ( -10.075 -5.817 -0.079) 11.634 12.163 ( -12.848 -7.418 -9.635) 17.690 14.516 ( 1.610 0.930 -0.196) 1.869 16.053 ( -0.765 -0.442 -5.839) 5.906 17.296 ( -6.511 -3.759 5.802) 9.497======================= Grid point 489 (81/211) =======================q-point: ( 0.47 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.332 ( 6.648 3.838 -1.566) 7.834 2.689 ( 8.392 4.845 -14.106) 17.114 3.827 ( 0.788 0.455 -1.867) 2.077 4.033 ( -9.872 -5.700 -9.551) 14.872 4.681 ( 6.899 3.983 -4.272) 9.039 6.708 ( 8.357 4.825 8.600) 12.926 6.967 ( 6.586 3.802 5.087) 9.149 7.549 ( 2.731 1.577 0.980) 3.302 8.830 ( 4.689 2.707 -18.729) 19.496 10.807 ( -5.244 -3.028 19.639) 20.552 11.797 ( -4.211 -2.431 1.136) 4.993 11.928 ( -5.851 -3.378 -13.504) 15.100 14.544 ( 0.645 0.373 -1.008) 1.254 16.059 ( 1.610 0.930 -8.516) 8.717 17.143 ( -6.270 -3.620 8.414) 11.100======================= Grid point 490 (82/211) =======================q-point: (-0.47 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.437 ( 2.235 1.290 -0.693) 2.672 2.846 ( 4.399 2.540 -17.624) 18.342 3.793 ( -3.674 -2.121 -2.211) 4.784 3.795 ( -9.442 -5.452 0.009) 10.903 4.848 ( 6.554 3.784 -8.869) 11.659 6.770 ( -3.886 -2.244 8.865) 9.936 7.196 ( 12.420 7.171 5.082) 15.215 7.554 ( -2.315 -1.336 1.018) 2.860 8.865 ( -1.135 -0.655 -15.216) 15.273 10.657 ( -7.162 -4.135 13.603) 15.919 11.784 ( 3.109 1.795 1.052) 3.741 11.932 ( 6.274 3.622 -10.563) 12.809 14.544 ( -0.654 -0.377 -1.008) 1.260 16.141 ( 5.431 3.135 -10.569) 12.289 17.001 ( -5.762 -3.327 10.177) 12.159======================= Grid point 491 (83/211) =======================q-point: (-0.40 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.439 ( -2.026 -1.170 1.492) 2.775 2.870 ( -2.864 -1.653 -17.564) 17.872 3.611 ( -5.936 -3.427 4.006) 7.939 3.659 ( -7.395 -4.269 -2.735) 8.966 4.975 ( 3.928 2.268 -10.867) 11.776 6.535 ( -15.317 -8.843 10.782) 20.714 7.445 ( -6.611 -3.817 1.016) 7.701 7.493 ( 11.353 6.555 -5.771) 14.324 8.787 ( -5.720 -3.302 -14.591) 16.016 10.548 ( 0.484 0.280 12.672) 12.684 11.934 ( 9.128 5.270 -0.330) 10.546 12.186 ( 14.021 8.095 -4.617) 16.835 14.517 ( -1.527 -0.881 -0.192) 1.773 16.313 ( 8.894 5.135 -12.156) 15.913 16.864 ( -6.040 -3.487 11.316) 13.293======================= Grid point 492 (84/211) =======================q-point: (-0.33 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.346 ( -5.682 -3.280 4.919) 8.200 2.708 ( -10.521 -6.074 -11.803) 16.938 3.458 ( -9.202 -5.313 -3.462) 11.175 3.489 ( -5.495 -3.173 3.128) 7.074 5.018 ( -0.790 -0.456 -13.152) 13.184 6.092 ( -20.709 -11.956 12.922) 27.181 7.253 ( -9.364 -5.406 0.755) 10.838 7.689 ( 4.277 2.469 -19.949) 20.551 8.598 ( -8.654 -4.996 -18.055) 20.636 10.764 ( 17.926 10.350 20.072) 28.833 12.193 ( 12.305 7.104 -2.236) 14.384 12.549 ( 15.897 9.178 -0.506) 18.363 14.478 ( -1.566 -0.904 1.092) 2.112 16.544 ( 9.953 5.746 -13.762) 17.930 16.708 ( -7.120 -4.111 11.717) 14.313======================= Grid point 493 (85/211) =======================q-point: (-0.27 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.177 ( -8.490 -4.902 9.429) 13.601 2.385 ( -16.718 -9.652 -6.773) 20.458 3.245 ( -8.285 -4.783 -4.464) 10.557 3.298 ( -11.467 -6.620 4.222) 13.897 4.883 ( -12.249 -7.072 -10.636) 17.697 5.662 ( -13.022 -7.518 8.736) 17.390 7.015 ( -10.457 -6.037 0.336) 12.080 7.616 ( -11.308 -6.529 -26.888) 29.891 8.541 ( 6.748 3.896 -19.576) 21.070 11.341 ( 29.206 16.862 24.319) 41.579 12.492 ( 12.480 7.206 -3.835) 14.913 12.915 ( 14.825 8.559 2.149) 17.252 14.449 ( -0.813 -0.469 2.308) 2.491 16.497 ( -10.135 -5.852 9.668) 15.180 16.777 ( 8.227 4.750 -14.740) 17.536======================= Grid point 494 (86/211) =======================q-point: (-0.20 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.918 ( -22.606 -13.052 -4.201) 26.440 1.951 ( -10.475 -6.048 14.590) 18.952 2.936 ( -18.699 -10.796 10.362) 23.949 3.087 ( -4.804 -2.773 -5.674) 7.935 4.445 ( -22.806 -13.167 -0.562) 26.341 5.504 ( -1.952 -1.127 -5.823) 6.244 6.772 ( -9.830 -5.676 0.168) 11.352 7.245 ( -17.693 -10.215 -24.212) 31.680 8.914 ( 23.961 13.834 -15.276) 31.605 12.082 ( 32.277 18.635 22.663) 43.620 12.764 ( 10.179 5.877 -4.725) 12.668 13.244 ( 12.999 7.505 4.632) 15.708 14.443 ( 0.362 0.209 3.041) 3.070 16.199 ( -15.600 -9.007 7.540) 19.528 16.910 ( 2.197 1.268 -18.911) 19.081======================= Grid point 495 (87/211) =======================q-point: (-0.13 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.349 ( -23.833 -13.760 2.264) 27.613 1.687 ( -11.724 -6.769 19.628) 23.844 2.454 ( -21.087 -12.175 21.043) 32.182 3.024 ( -0.581 -0.335 -6.619) 6.653 3.873 ( -24.629 -14.220 0.050) 28.440 5.501 ( 0.957 0.552 -14.754) 14.795 6.564 ( -7.498 -4.329 0.478) 8.671 6.845 ( -15.426 -8.906 -16.596) 24.346 9.683 ( 42.248 24.392 -1.274) 48.800 12.813 ( 27.942 16.132 15.167) 35.651 12.962 ( 6.471 3.736 -4.942) 8.958 13.547 ( 13.485 7.786 9.036) 18.003 14.464 ( 1.315 0.759 3.216) 3.557 15.720 ( -26.123 -15.082 1.808) 30.219 16.835 ( -9.650 -5.571 -23.632) 26.127======================= Grid point 496 (88/211) =======================q-point: (-0.07 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.954 ( -4.626 -2.671 21.972) 22.612 1.404 ( -12.019 -6.939 23.919) 27.654 1.976 ( -18.567 -10.720 33.185) 39.508 3.045 ( 1.945 1.123 -6.791) 7.153 3.342 ( -18.221 -10.520 -3.769) 21.375 5.527 ( 0.979 0.565 -19.093) 19.127 6.428 ( -3.774 -2.179 1.048) 4.482 6.533 ( -10.471 -6.045 -5.744) 13.386 11.007 ( 71.591 41.333 12.122) 83.550 13.070 ( 2.694 1.556 -4.827) 5.742 13.297 ( 11.681 6.744 4.279) 14.150 13.913 ( 13.247 7.648 11.825) 19.334 14.498 ( 1.370 0.791 3.097) 3.478 14.895 ( -42.970 -24.809 -8.812) 50.394 16.421 ( -24.201 -13.972 -17.715) 33.087======================= Grid point 498 (89/211) =======================q-point: ( 0.07 0.07 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.097 ( -0.665 20.731 10.257) 23.139 1.382 ( -10.032 15.934 27.209) 33.088 2.518 ( 27.533 17.336 15.617) 36.090 3.096 ( 7.015 -0.318 -5.794) 9.104 3.553 ( -2.063 25.974 3.136) 26.244 5.494 ( -2.065 -1.715 -16.654) 16.869 6.544 ( 5.442 6.833 0.657) 8.759 6.744 ( 8.148 14.472 -14.318) 21.928 9.921 ( -33.709 -49.985 3.550) 60.394 12.950 ( -9.513 -16.888 4.145) 19.822 13.040 ( -6.944 -12.388 3.119) 14.540 13.613 ( -11.276 -15.351 11.201) 22.097 14.466 ( -0.269 -2.484 3.069) 3.958 15.453 ( 9.700 32.728 -1.985) 34.193 16.908 ( 21.411 13.261 -23.355) 34.347======================= Grid point 499 (90/211) =======================q-point: ( 0.13 0.07 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.280 ( -4.162 24.229 11.750) 27.248 1.516 ( 4.943 17.295 13.966) 22.773 3.109 ( 21.505 7.586 -6.697) 23.767 3.261 ( 8.796 4.903 -7.537) 12.578 3.900 ( 11.576 28.291 18.979) 35.980 5.428 ( -2.438 -2.506 -12.738) 13.209 6.735 ( 6.396 9.419 0.233) 11.387 7.100 ( 14.224 15.112 -22.384) 30.524 8.909 ( -34.715 -29.358 -10.689) 46.704 12.383 ( -20.656 -26.884 21.284) 40.030 12.872 ( -6.669 -5.558 -4.363) 9.716 13.289 ( -11.000 -10.578 4.689) 15.965 14.441 ( 0.433 -2.525 3.248) 4.137 15.857 ( 6.445 18.049 1.104) 19.197 17.296 ( 14.258 -0.016 -15.934) 21.382======================= Grid point 500 (91/211) =======================q-point: ( 0.20 0.07 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.498 ( 2.536 21.221 11.249) 24.152 1.817 ( 8.077 16.256 1.812) 18.242 3.376 ( 6.637 5.038 -2.944) 8.837 3.575 ( 16.068 6.907 -22.849) 28.774 4.459 ( 16.681 22.565 21.532) 35.370 5.393 ( 3.184 -1.657 -6.343) 7.288 6.953 ( 6.522 10.215 -0.004) 12.119 7.531 ( 15.676 13.727 -30.241) 36.725 8.091 ( -29.673 -15.550 -14.415) 36.471 11.777 ( -17.957 -22.424 24.678) 37.872 12.662 ( -9.761 -6.971 -4.056) 12.662 12.979 ( -11.998 -10.636 0.785) 16.053 14.436 ( 1.048 -0.818 2.949) 3.235 16.060 ( 1.316 8.860 0.804) 8.993 17.439 ( 6.177 -5.867 -7.203) 11.156======================= Grid point 501 (92/211) =======================q-point: ( 0.27 0.07 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.784 ( 6.569 17.545 7.186) 20.065 2.115 ( 8.365 13.106 -4.706) 16.245 3.540 ( 6.324 4.566 -3.848) 8.697 3.905 ( 12.999 6.729 -25.036) 29.001 4.755 ( -2.447 8.165 11.927) 14.659 5.629 ( 21.538 5.171 5.054) 22.719 7.142 ( 2.928 3.594 -2.638) 5.333 7.434 ( -18.676 -1.684 -19.651) 27.162 8.069 ( 15.900 15.900 -20.528) 30.447 11.305 ( -12.289 -17.068 24.049) 31.948 12.390 ( -11.923 -7.908 -2.869) 14.592 12.645 ( -13.138 -10.832 -2.651) 17.232 14.463 ( 1.633 1.477 2.006) 2.979 16.108 ( -2.060 3.253 -1.092) 4.002 17.422 ( 0.638 -8.160 -0.674) 8.212======================= Grid point 502 (93/211) =======================q-point: ( 0.33 0.07 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.069 ( 6.951 13.773 3.955) 15.927 2.382 ( 8.157 10.503 -9.151) 16.143 3.682 ( 5.682 1.542 -4.618) 7.482 4.161 ( 7.201 6.664 -26.245) 28.019 4.673 ( -8.608 1.943 10.568) 13.768 6.107 ( 23.644 3.561 7.981) 25.207 6.993 ( -8.670 -1.985 -8.708) 12.447 7.438 ( 1.889 12.061 0.388) 12.214 8.497 ( 13.606 13.563 -22.259) 29.403 10.993 ( -6.484 -11.337 22.026) 25.607 12.099 ( -11.329 -7.202 -1.440) 13.501 12.301 ( -12.925 -10.470 -6.732) 17.944 14.516 ( 1.275 3.313 0.725) 3.623 16.081 ( -2.539 0.753 -3.794) 4.627 17.314 ( -2.522 -8.744 3.940) 9.917======================= Grid point 503 (94/211) =======================q-point: ( 0.40 0.07 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.299 ( 4.966 10.124 2.061) 11.463 2.620 ( 7.366 8.900 -12.618) 17.108 3.754 ( 3.181 -3.812 -4.749) 6.870 4.219 ( -8.375 4.750 -15.677) 18.397 4.631 ( 2.667 4.240 2.346) 5.532 6.479 ( 17.156 -2.746 7.250) 18.826 6.947 ( 0.906 5.680 1.544) 5.955 7.574 ( 0.743 8.337 2.283) 8.675 8.796 ( 6.323 9.360 -19.705) 22.713 10.830 ( -2.627 -6.226 20.005) 21.116 11.869 ( -7.145 -4.339 -0.450) 8.371 11.997 ( -9.136 -8.658 -11.224) 16.864 14.566 ( -0.207 3.969 -0.355) 3.990 16.057 ( -0.532 0.816 -6.568) 6.639 17.170 ( -3.500 -8.244 7.109) 11.435======================= Grid point 504 (95/211) =======================q-point: ( 0.47 0.07 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.446 ( 1.664 6.834 1.362) 7.164 2.814 ( 4.755 7.168 -15.797) 17.987 3.705 ( -0.762 -9.662 -3.102) 10.176 4.062 ( -12.955 5.820 -3.635) 14.660 4.782 ( 6.383 5.730 -6.938) 11.032 6.649 ( 8.771 -10.072 6.536) 14.869 7.105 ( 7.332 9.570 6.365) 13.632 7.619 ( -2.847 3.925 2.810) 5.604 8.913 ( -1.237 5.300 -15.848) 16.757 10.720 ( -4.787 -4.902 15.659) 17.092 11.779 ( -0.619 0.583 0.587) 1.033 11.854 ( 1.804 -3.878 -12.754) 13.452 14.584 ( -2.039 3.315 -0.777) 3.969 16.095 ( 3.093 2.675 -8.849) 9.748 17.029 ( -3.355 -7.221 9.223) 12.184======================= Grid point 506 (96/211) =======================q-point: (-0.47 0.07 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.496 ( -2.298 4.091 2.132) 5.154 2.906 ( -1.114 2.714 -17.218) 17.467 3.569 ( -1.932 -9.539 -0.343) 9.738 3.893 ( -12.972 5.218 -1.084) 14.024 4.938 ( 4.524 5.111 -9.135) 11.403 6.566 ( -2.878 -16.255 7.804) 18.259 7.360 ( 9.041 7.233 -0.232) 11.581 7.566 ( -5.308 2.431 3.387) 6.749 8.879 ( -6.212 1.350 -12.992) 14.464 10.570 ( -4.672 -3.703 10.534) 12.104 11.853 ( 5.731 4.644 0.063) 7.377 11.993 ( 13.459 2.319 -7.603) 15.631 14.562 ( -3.213 1.867 -0.356) 3.733 16.226 ( 7.000 5.154 -10.529) 13.654 16.901 ( -3.546 -6.207 10.586) 12.774======================= Grid point 507 (97/211) =======================q-point: (-0.40 0.07 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.447 ( -6.406 1.401 4.698) 8.067 2.810 ( -8.147 -4.900 -12.552) 15.746 3.466 ( -1.771 -5.092 -3.250) 6.295 3.701 ( -13.560 3.419 -0.032) 13.984 5.036 ( 0.975 3.908 -10.755) 11.484 6.230 ( -13.214 -19.667 10.821) 26.048 7.376 ( -7.107 -2.421 -1.455) 7.648 7.641 ( 5.054 6.496 -10.437) 13.292 8.712 ( -10.600 -4.688 -14.732) 18.745 10.590 ( 9.246 3.907 15.098) 18.130 12.063 ( 10.586 7.019 -1.615) 12.804 12.320 ( 17.751 4.906 -2.593) 18.599 14.515 ( -3.215 0.325 0.724) 3.311 16.437 ( 9.392 6.532 -11.815) 16.446 16.771 ( -4.735 -4.822 11.134) 13.025======================= Grid point 508 (98/211) =======================q-point: (-0.33 0.07 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.297 ( -9.790 -2.686 9.218) 13.712 2.543 ( -12.858 -9.856 -7.373) 17.800 3.357 ( -7.178 -2.178 -7.513) 10.616 3.492 ( -12.917 1.825 1.765) 13.164 5.025 ( -7.145 1.198 -11.846) 13.885 5.761 ( -13.970 -19.143 12.408) 26.750 7.189 ( -11.484 -1.073 -0.210) 11.536 7.720 ( -2.813 0.511 -25.053) 25.216 8.477 ( -4.159 -7.501 -17.542) 19.527 10.986 ( 25.341 10.603 22.475) 35.493 12.348 ( 12.412 7.556 -3.290) 14.899 12.690 ( 17.835 4.598 0.498) 18.425 14.463 ( -2.088 -0.848 1.974) 2.996 16.566 ( -3.080 -6.482 3.610) 8.033 16.730 ( 4.691 9.600 -6.222) 12.364======================= Grid point 509 (99/211) =======================q-point: (-0.27 0.07 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.047 ( -11.276 -9.391 14.522) 20.645 2.155 ( -18.372 -12.066 -4.759) 22.489 3.165 ( -13.194 -0.567 -6.172) 14.577 3.278 ( -13.370 3.407 1.581) 13.888 4.715 ( -22.348 -9.810 -0.767) 24.419 5.482 ( -1.076 -8.316 0.001) 8.385 6.958 ( -13.364 -0.300 -0.004) 13.368 7.491 ( -18.117 -4.920 -27.363) 33.184 8.565 ( 19.786 -2.640 -18.180) 26.999 11.636 ( 33.522 11.206 24.271) 42.876 12.636 ( 11.495 6.237 -4.366) 13.788 13.033 ( 16.315 2.961 2.746) 16.807 14.430 ( -0.249 -1.337 2.876) 3.181 16.354 ( -10.897 -8.017 6.988) 15.226 16.934 ( 3.487 10.908 -13.842) 17.965======================= Grid point 510 (100/211) =======================q-point: (-0.20 0.07 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.632 ( -22.938 -15.039 -3.243) 27.620 1.729 ( -11.418 -14.789 21.951) 28.826 2.867 ( -22.442 5.745 4.972) 23.693 3.133 ( -8.161 5.831 -4.397) 10.951 4.141 ( -25.195 -15.835 5.924) 30.342 5.460 ( 2.662 -2.279 -11.210) 11.745 6.725 ( -12.221 0.090 0.167) 12.222 7.092 ( -19.666 -4.069 -22.337) 30.037 9.070 ( 37.982 0.269 -11.055) 39.559 12.354 ( 35.254 7.369 20.684) 41.533 12.868 ( 8.837 3.462 -4.512) 10.509 13.329 ( 15.137 0.802 5.523) 16.133 14.430 ( 1.536 -0.822 3.195) 3.639 16.004 ( -19.178 -9.481 4.011) 21.767 17.033 ( -5.931 10.914 -18.708) 22.456======================= Grid point 515 (101/211) =======================q-point: ( 0.13 0.13 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.775 ( -5.481 22.204 17.411) 28.744 1.928 ( 1.851 21.445 -1.743) 21.595 3.259 ( 13.102 6.928 -9.742) 17.736 3.387 ( 12.331 7.544 -6.078) 15.682 4.511 ( 8.105 30.106 14.326) 34.312 5.374 ( -3.688 -2.432 -7.760) 8.930 6.959 ( 6.395 11.670 -0.158) 13.308 7.446 ( 11.397 17.648 -28.187) 35.155 8.412 ( -24.279 -17.657 -16.225) 34.125 11.786 ( -13.615 -30.401 24.147) 41.142 12.713 ( -4.984 -9.922 -4.371) 11.933 13.046 ( -9.313 -13.280 2.160) 16.363 14.413 ( 0.320 0.084 3.216) 3.233 16.182 ( -1.626 13.261 3.136) 13.723 17.201 ( 11.042 -8.465 -10.581) 17.480======================= Grid point 516 (102/211) =======================q-point: ( 0.20 0.13 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.946 ( -0.860 21.425 17.147) 27.455 2.170 ( 3.145 17.058 -6.776) 18.622 3.470 ( 6.681 3.353 -9.747) 12.283 3.726 ( 15.120 8.422 -14.795) 22.769 4.929 ( 1.011 22.418 15.067) 27.030 5.354 ( 9.617 -1.625 -3.283) 10.291 7.156 ( 2.795 7.862 -1.734) 8.522 7.679 ( -7.073 -0.157 -30.892) 31.692 8.064 ( 0.562 14.654 -12.201) 19.076 11.290 ( -10.100 -24.079 23.749) 35.296 12.487 ( -8.783 -10.181 -3.657) 13.934 12.732 ( -10.533 -13.521 -1.009) 17.169 14.446 ( 2.072 2.084 2.851) 4.094 16.222 ( -4.884 6.686 1.203) 8.367 17.252 ( 6.561 -11.631 -3.531) 13.813======================= Grid point 517 (103/211) =======================q-point: ( 0.27 0.13 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.162 ( 1.616 18.512 14.155) 23.360 2.392 ( 4.510 13.373 -9.644) 17.093 3.596 ( 5.315 0.435 -10.487) 11.765 4.064 ( 12.423 9.062 -17.348) 23.182 4.916 ( -13.029 7.255 8.089) 16.965 5.717 ( 22.755 3.590 4.511) 23.474 7.133 ( -7.826 -0.318 -9.062) 11.978 7.582 ( -3.434 10.870 -5.361) 12.597 8.428 ( 12.333 18.559 -19.497) 29.608 10.948 ( -4.847 -16.546 20.764) 26.989 12.208 ( -10.410 -9.961 -2.823) 14.682 12.400 ( -11.371 -13.011 -4.202) 17.783 14.524 ( 2.577 4.461 1.916) 5.497 16.171 ( -5.631 2.735 -1.137) 6.362 17.205 ( 2.371 -12.361 1.679) 12.698======================= Grid point 518 (104/211) =======================q-point: ( 0.33 0.13 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.366 ( 1.828 14.563 11.123) 18.416 2.608 ( 5.659 11.218 -11.824) 17.253 3.657 ( 3.234 -3.944 -9.306) 10.612 4.334 ( 5.526 10.256 -18.081) 21.509 4.740 ( -11.028 4.319 7.355) 13.942 6.105 ( 19.681 -3.569 4.330) 20.465 7.042 ( -3.990 6.466 -2.107) 7.885 7.668 ( -0.672 9.037 2.745) 9.469 8.790 ( 8.269 14.661 -18.272) 24.844 10.778 ( -0.305 -8.553 17.387) 19.379 11.938 ( -8.237 -9.317 -3.859) 13.021 12.077 ( -10.536 -10.619 -6.417) 16.277 14.614 ( 1.075 6.051 0.791) 6.197 16.105 ( -3.675 1.622 -3.558) 5.367 17.097 ( -0.084 -11.923 5.331) 13.061======================= Grid point 519 (105/211) =======================q-point: ( 0.40 0.13 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.515 ( 0.412 10.438 7.951) 13.128 2.817 ( 5.179 10.004 -13.179) 17.337 3.620 ( -0.150 -8.528 -6.062) 10.464 4.370 ( -12.299 9.296 -7.601) 17.189 4.740 ( 4.802 6.331 -2.940) 8.473 6.323 ( 13.704 -11.908 3.381) 18.467 7.127 ( 2.519 11.241 5.096) 12.596 7.710 ( -2.405 4.038 5.136) 6.962 9.000 ( 0.831 10.101 -14.631) 17.798 10.724 ( -0.644 -3.386 14.290) 14.699 11.748 ( -1.269 -9.125 -9.996) 13.594 11.852 ( -5.306 -3.794 -3.463) 7.385 14.671 ( -1.879 5.937 0.045) 6.228 16.092 ( 0.126 2.783 -5.737) 6.377 16.972 ( -0.671 -10.702 7.790) 13.253======================= Grid point 520 (106/211) =======================q-point: (-0.53 0.13 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.590 ( -1.977 6.763 5.623) 9.014 2.965 ( 0.403 6.735 -13.283) 14.898 3.502 ( -1.430 -9.352 -3.234) 9.999 4.207 ( -14.811 7.847 -3.174) 17.059 4.915 ( 5.363 7.307 -6.872) 11.374 6.346 ( 6.214 -18.247 3.242) 19.546 7.323 ( 5.466 10.306 4.172) 12.389 7.670 ( -4.171 1.027 5.985) 7.367 9.030 ( -6.244 5.444 -10.664) 13.503 10.630 ( -5.919 -3.388 8.529) 10.921 11.765 ( 11.115 -3.749 -10.524) 15.759 11.820 ( 2.243 2.312 -0.610) 3.279 14.665 ( -4.529 4.206 0.042) 6.181 16.173 ( 4.529 4.929 -7.449) 10.015 16.860 ( -0.624 -8.867 9.340) 12.894======================= Grid point 521 (107/211) =======================q-point: (-0.47 0.13 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.579 ( -5.318 3.236 5.472) 8.288 2.916 ( -8.266 -2.937 -7.131) 11.305 3.434 ( 0.898 -2.646 -7.968) 8.444 4.010 ( -15.491 6.285 -2.616) 16.921 5.059 ( 2.630 6.679 -6.917) 9.969 6.166 ( -3.702 -21.313 5.437) 22.305 7.423 ( -1.531 -1.270 -4.380) 4.810 7.665 ( 0.825 6.357 2.992) 7.074 8.891 ( -12.321 -0.676 -9.975) 15.867 10.530 ( -0.164 0.130 8.412) 8.414 11.953 ( 9.041 4.229 -2.266) 10.235 12.033 ( 17.654 2.111 -4.628) 18.372 14.604 ( -5.552 1.898 0.785) 5.920 16.343 ( 7.883 5.301 -8.405) 12.684 16.771 ( -0.972 -5.306 9.753) 11.145======================= Grid point 522 (108/211) =======================q-point: (-0.40 0.13 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.456 ( -9.951 -1.665 9.539) 13.885 2.663 ( -11.943 -8.952 -3.750) 15.390 3.431 ( -1.835 1.454 -12.946) 13.156 3.790 ( -15.863 5.467 -2.306) 16.936 5.144 ( -1.107 6.750 -7.800) 10.375 5.786 ( -13.038 -22.342 10.032) 27.745 7.329 ( -5.150 -2.702 -4.043) 7.083 7.737 ( 0.806 2.450 -14.415) 14.644 8.587 ( -16.191 -7.156 -13.507) 22.267 10.701 ( 15.782 6.477 17.163) 24.199 12.197 ( 12.298 5.312 -3.069) 13.743 12.393 ( 19.209 2.500 -1.775) 19.452 14.519 ( -4.851 0.028 1.898) 5.209 16.485 ( 4.164 -4.587 -2.653) 6.740 16.771 ( 2.545 7.581 2.700) 8.440======================= Grid point 523 (109/211) =======================q-point: (-0.33 0.13 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.180 ( -14.372 -9.464 17.303) 24.403 2.333 ( -14.705 -9.700 -6.607) 18.814 3.378 ( -7.291 3.828 -13.497) 15.811 3.571 ( -15.071 5.868 -2.746) 16.404 5.057 ( -20.883 0.495 -0.476) 20.894 5.386 ( -1.640 -14.210 5.468) 15.314 7.180 ( -10.306 -0.537 -1.238) 10.394 7.720 ( -6.688 -0.276 -29.760) 30.504 8.281 ( -1.759 -11.386 -14.012) 18.140 11.177 ( 27.834 7.647 23.325) 37.112 12.474 ( 12.864 3.889 -3.995) 14.020 12.744 ( 18.044 0.976 0.294) 18.073 14.445 ( -2.856 -0.657 2.819) 4.066 16.399 ( -3.956 -9.031 3.631) 10.506 16.982 ( 5.854 13.820 -6.263) 16.263======================= Grid point 531 (110/211) =======================q-point: ( 0.20 0.20 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.349 ( -0.124 17.142 17.872) 24.764 2.489 ( 0.451 14.270 -7.498) 16.126 3.501 ( 5.134 -0.319 -15.239) 16.084 3.922 ( 14.284 10.502 -8.460) 19.644 5.228 ( -9.372 1.466 2.940) 9.931 5.453 ( 10.457 15.816 3.945) 19.366 7.252 ( -3.838 3.074 -6.623) 8.249 7.723 ( -2.454 4.079 -13.256) 14.085 8.457 ( 6.878 20.737 -14.695) 26.330 10.837 ( -3.430 -18.777 19.008) 26.938 12.253 ( -7.149 -12.307 -3.421) 14.638 12.427 ( -8.593 -16.031 -2.532) 18.365 14.520 ( 3.029 4.901 2.472) 6.269 16.329 ( -7.920 3.632 0.802) 8.749 16.993 ( 6.228 -12.843 -0.230) 14.276======================= Grid point 532 (111/211) =======================q-point: ( 0.27 0.20 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.517 ( -0.159 15.471 18.259) 23.932 2.647 ( 2.664 11.416 -9.850) 15.312 3.557 ( 3.454 -4.086 -13.841) 14.839 4.273 ( 12.390 11.154 -11.396) 20.194 5.042 ( -14.531 4.899 4.804) 16.069 5.767 ( 14.347 0.706 0.463) 14.371 7.197 ( -5.277 6.487 -4.036) 9.285 7.759 ( -0.521 5.163 0.688) 5.234 8.806 ( 8.441 17.630 -13.899) 23.984 10.678 ( 1.180 -8.604 13.038) 15.666 11.975 ( -9.091 -13.142 -4.644) 16.641 12.127 ( -8.032 -12.694 -3.994) 15.544 14.640 ( 3.343 6.550 1.679) 7.543 16.222 ( -6.870 2.354 -0.916) 7.319 16.939 ( 2.911 -13.029 3.580) 13.821======================= Grid point 533 (112/211) =======================q-point: ( 0.33 0.20 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.646 ( -1.644 12.517 16.014) 20.392 2.826 ( 5.244 9.707 -10.831) 15.461 3.532 ( 0.627 -7.931 -9.641) 12.500 4.574 ( 6.262 12.865 -12.105) 18.742 4.839 ( -12.467 5.124 3.405) 13.902 5.962 ( 12.942 -10.202 -0.500) 16.487 7.233 ( -1.009 11.195 3.188) 11.684 7.777 ( -1.563 1.435 6.010) 6.374 9.077 ( 3.839 12.665 -10.611) 16.963 10.682 ( 3.057 -0.104 8.416) 8.955 11.686 ( -6.015 -14.958 -9.631) 18.780 11.904 ( -5.669 -6.261 -2.557) 8.824 14.750 ( 0.777 6.783 0.827) 6.877 16.155 ( -3.563 3.483 -2.177) 5.438 16.843 ( 1.401 -12.578 5.969) 13.992======================= Grid point 534 (113/211) =======================q-point: ( 0.40 0.20 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.712 ( -3.123 8.588 10.781) 14.133 3.008 ( 3.685 7.952 -8.545) 12.241 3.427 ( -1.196 -9.726 -5.891) 11.434 4.573 ( -15.842 9.774 -4.276) 19.100 4.891 ( 6.656 8.483 -4.934) 11.858 6.018 ( 9.312 -16.941 -0.942) 19.355 7.368 ( 2.157 11.106 5.926) 12.772 7.733 ( -2.970 -1.390 7.696) 8.365 9.186 ( -3.312 7.478 -6.808) 10.641 10.707 ( -3.663 1.665 4.620) 6.127 11.534 ( 6.237 -10.603 -12.213) 17.334 11.812 ( -0.329 -0.866 -1.426) 1.700 14.790 ( -3.412 5.219 0.464) 6.252 16.176 ( 0.815 5.336 -3.444) 6.403 16.747 ( 1.716 -10.884 7.533) 13.347======================= Grid point 536 (114/211) =======================q-point: (-0.53 0.20 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.707 ( -5.160 4.422 6.977) 9.739 3.023 ( -6.656 -3.037 0.435) 7.329 3.378 ( 3.482 -0.910 -11.633) 12.177 4.371 ( -16.657 7.795 -4.803) 19.008 5.074 ( 4.044 7.430 -3.480) 9.147 5.954 ( 3.776 -18.239 -0.741) 18.640 7.450 ( -2.435 0.331 0.609) 2.532 7.705 ( 0.790 3.595 8.111) 8.908 9.111 ( -10.753 2.157 -5.472) 12.256 10.595 ( -6.835 0.091 1.833) 7.077 11.695 ( 17.192 -2.705 -8.337) 19.297 11.875 ( 6.361 2.641 -1.524) 7.054 14.740 ( -6.501 2.838 0.833) 7.142 16.278 ( 4.336 4.037 -4.485) 7.431 16.696 ( 2.871 -5.744 8.127) 10.358======================= Grid point 537 (115/211) =======================q-point: (-0.47 0.20 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.607 ( -8.801 -0.809 7.918) 11.866 2.783 ( -11.410 -8.703 2.430) 14.555 3.459 ( 1.916 3.979 -15.694) 16.303 4.147 ( -16.812 6.767 -6.153) 19.139 5.185 ( 2.592 3.148 -0.921) 4.181 5.769 ( -6.371 -14.019 1.732) 15.496 7.342 ( -3.404 -5.981 -4.304) 8.117 7.766 ( -0.340 2.593 -0.458) 2.655 8.852 ( -17.777 -2.636 -9.702) 20.423 10.577 ( 4.237 4.105 9.233) 10.957 11.991 ( 15.687 -0.049 -4.361) 16.282 12.097 ( 15.288 3.209 -2.988) 15.905 14.633 ( -7.209 0.902 1.676) 7.456 16.360 ( 3.995 -4.623 -2.149) 6.477 16.767 ( 5.732 5.920 4.645) 9.459======================= Grid point 548 (116/211) =======================q-point: ( 0.27 0.27 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.760 ( 4.132 7.768 12.626) 15.389 2.882 ( -1.786 11.798 -0.797) 11.959 3.436 ( 1.095 -7.390 -13.326) 15.277 4.510 ( 13.085 11.696 -7.619) 19.133 5.111 ( -8.091 1.331 2.138) 8.474 5.739 ( 0.172 -2.852 -4.431) 5.272 7.370 ( -1.908 9.348 1.736) 9.698 7.779 ( 0.912 -2.736 6.273) 6.905 9.119 ( 5.866 12.265 -5.664) 14.728 10.625 ( 4.860 3.388 1.917) 6.227 11.664 ( -9.799 -16.497 -7.783) 20.706 11.914 ( -3.606 -7.915 -2.325) 9.003 14.774 ( 3.923 6.087 1.144) 7.331 16.268 ( -4.438 2.029 -0.757) 4.939 16.695 ( 0.440 -10.154 5.233) 11.431======================= Grid point 549 (117/211) =======================q-point: ( 0.33 0.27 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.867 ( -2.636 8.566 19.777) 21.713 3.002 ( 4.604 7.682 -9.500) 13.056 3.345 ( -0.991 -9.951 -8.670) 13.236 4.836 ( 9.611 11.535 -5.796) 16.095 4.946 ( -13.702 5.303 -0.010) 14.692 5.712 ( 5.808 -13.025 -6.137) 15.526 7.461 ( 0.229 10.207 6.262) 11.977 7.740 ( -1.016 -4.378 8.298) 9.437 9.284 ( 0.984 7.124 -1.895) 7.437 10.779 ( 2.719 9.158 -2.243) 9.813 11.356 ( -3.271 -16.545 -10.755) 20.003 11.809 ( -1.534 -3.072 -1.995) 3.971 14.872 ( 0.288 4.566 0.621) 4.617 16.252 ( -2.124 6.024 0.247) 6.392 16.596 ( 1.457 -11.206 5.416) 12.531======================= Grid point 550 (118/211) =======================q-point: (-0.60 0.27 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.859 ( -5.970 5.392 12.925) 15.224 3.083 ( -3.998 -3.218 0.525) 5.159 3.287 ( 5.858 -0.908 -11.835) 13.236 4.741 ( -16.027 6.365 -3.927) 17.686 5.060 ( 5.022 5.217 -1.384) 7.372 5.695 ( 7.238 -11.402 -6.640) 15.050 7.519 ( -4.198 1.685 5.393) 7.039 7.702 ( 2.097 0.440 9.121) 9.370 9.289 ( -6.070 2.386 -0.877) 6.580 10.768 ( -10.693 3.024 -4.070) 11.835 11.356 ( 15.974 -5.443 -9.918) 19.574 11.805 ( 2.967 0.048 -1.912) 3.530 14.869 ( -4.372 2.191 0.628) 4.930 16.286 ( -1.127 3.668 -0.378) 3.856 16.560 ( 5.658 -5.514 6.015) 9.930======================= Grid point 564 (119/211) =======================q-point: ( 0.33 0.33 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 347Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.966 ( -0.000 -0.000 24.887) 24.887 3.154 ( -3.222 -6.444 -10.404) 12.655 3.154 ( 3.222 6.444 -10.404) 12.655 4.997 ( -2.086 -4.172 -0.606) 4.703 4.997 ( 2.086 4.172 -0.606) 4.703 5.538 ( -0.000 -0.000 -11.664) 11.664 7.628 ( -2.625 -5.250 8.116) 10.016 7.628 ( 2.625 5.250 8.116) 10.016 9.358 ( 0.000 -0.000 1.669) 1.669 11.031 ( -6.585 -13.170 -8.688) 17.097 11.031 ( 6.585 13.170 -8.688) 17.097 11.778 ( -0.000 -0.000 -2.067) 2.067 14.921 ( -0.000 -0.000 0.453) 0.453 16.397 ( -3.507 -7.015 3.239) 8.485 16.397 ( 3.507 7.015 3.239) 8.485======================= Grid point 723 (120/211) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 211Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.591 ( 0.000 0.000 20.854) 20.854 1.591 ( 0.000 0.000 20.854) 20.854 2.443 ( 0.000 0.000 37.499) 37.499 2.966 ( 0.000 -0.000 -7.613) 7.613 2.966 ( 0.000 -0.000 -7.613) 7.613 5.100 ( 0.000 0.000 -24.992) 24.992 6.416 ( 0.000 -0.000 1.245) 1.245 6.416 ( 0.000 0.000 1.245) 1.245 12.861 ( -0.000 0.000 0.247) 0.247 13.010 ( 0.000 -0.000 -3.939) 3.939 13.010 ( 0.000 0.000 -3.939) 3.939 13.467 ( 0.000 -0.000 1.636) 1.636 14.574 ( 0.000 -0.000 2.396) 2.396 14.574 ( 0.000 0.000 2.396) 2.396 16.008 ( 0.000 0.000 0.688) 0.688======================= Grid point 724 (121/211) =======================q-point: ( 0.07 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.427 ( -5.209 -3.008 23.322) 24.085 1.706 ( 2.490 1.438 25.249) 25.412 2.518 ( 5.468 3.157 9.708) 11.581 3.038 ( 3.240 1.871 -6.725) 7.696 3.192 ( 20.397 11.776 8.490) 25.036 5.112 ( 0.940 0.542 -23.080) 23.105 6.457 ( 4.025 2.324 -1.316) 4.830 6.471 ( 4.079 2.355 0.787) 4.776 11.110 ( -74.686 -43.120 2.994) 86.292 12.970 ( -3.057 -1.765 -3.843) 5.218 13.383 ( -6.972 -4.026 3.611) 8.824 14.154 ( -11.944 -6.896 9.975) 17.021 14.570 ( -0.734 -0.424 2.277) 2.430 14.600 ( 42.018 24.259 -8.739) 49.299 16.300 ( 21.124 12.196 -7.015) 25.381======================= Grid point 725 (122/211) =======================q-point: ( 0.13 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.368 ( 0.573 0.331 22.261) 22.271 1.773 ( 3.706 2.139 29.205) 29.517 2.686 ( 8.933 5.158 -16.353) 19.334 3.124 ( 4.140 2.390 -5.185) 7.052 3.808 ( 29.326 16.931 19.326) 38.989 5.140 ( 1.464 0.845 -18.091) 18.170 6.603 ( 6.928 4.000 0.238) 8.003 6.606 ( 8.501 4.908 -8.607) 13.055 9.514 ( -59.257 -34.212 -0.995) 68.431 12.866 ( -5.736 -3.312 -3.964) 7.719 13.108 ( -17.061 -9.850 11.668) 22.897 13.621 ( -22.526 -13.006 5.354) 26.557 14.543 ( -1.394 -0.805 2.339) 2.839 15.487 ( 26.969 15.570 -0.404) 31.143 16.828 ( 20.746 11.978 -15.465) 28.513======================= Grid point 726 (123/211) =======================q-point: ( 0.20 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.457 ( 6.728 3.885 17.752) 19.377 1.881 ( 5.294 3.056 22.440) 23.258 2.941 ( 12.233 7.063 -24.479) 28.262 3.241 ( 5.861 3.384 -3.921) 7.822 4.481 ( 24.931 14.394 18.392) 34.161 5.209 ( 6.021 3.476 -10.380) 12.493 6.793 ( 8.944 5.164 0.043) 10.327 6.849 ( 11.458 6.615 -18.066) 22.393 8.327 ( -40.522 -23.396 -4.831) 47.040 12.597 ( -24.102 -13.915 20.576) 34.611 12.697 ( -8.493 -4.903 -4.036) 10.604 13.172 ( -16.620 -9.596 -2.623) 19.370 14.511 ( -1.178 -0.680 2.344) 2.710 15.922 ( 11.150 6.438 2.769) 13.169 17.215 ( 11.675 6.740 -14.075) 19.489======================= Grid point 727 (124/211) =======================q-point: ( 0.27 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.664 ( 10.176 5.875 12.087) 16.857 2.020 ( 6.404 3.698 11.672) 13.818 3.237 ( 12.252 7.073 -25.227) 28.923 3.399 ( 7.290 4.209 -3.257) 9.026 4.821 ( 3.582 2.068 4.723) 6.278 5.555 ( 22.822 13.176 5.948) 27.015 7.019 ( 9.940 5.739 0.309) 11.482 7.042 ( -0.129 -0.074 -23.641) 23.641 7.703 ( -7.303 -4.217 -2.819) 8.892 12.045 ( -21.660 -12.505 20.435) 32.297 12.468 ( -10.701 -6.178 -3.562) 12.860 12.783 ( -16.712 -9.649 -5.244) 19.998 14.493 ( -0.297 -0.172 1.916) 1.947 16.065 ( 1.865 1.077 2.119) 3.021 17.392 ( 3.746 2.163 -8.997) 9.983======================= Grid point 728 (125/211) =======================q-point: ( 0.33 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.914 ( 10.496 6.060 7.016) 14.004 2.183 ( 7.242 4.181 3.681) 9.137 3.499 ( 9.565 5.523 -24.906) 27.245 3.573 ( 7.106 4.103 -2.933) 8.713 4.788 ( -4.318 -2.493 0.612) 5.024 6.128 ( 23.351 13.482 10.317) 28.870 6.903 ( -4.944 -2.854 -6.700) 8.802 7.251 ( 9.450 5.456 0.742) 10.937 7.898 ( 16.012 9.244 -12.625) 22.388 11.597 ( -15.809 -9.128 17.242) 25.110 12.205 ( -11.101 -6.409 -2.282) 13.020 12.373 ( -17.958 -10.368 -7.609) 22.088 14.496 ( 0.522 0.301 0.958) 1.132 16.049 ( -2.520 -1.455 0.115) 2.912 17.415 ( -1.283 -0.741 -3.960) 4.229======================= Grid point 729 (126/211) =======================q-point: ( 0.40 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.144 ( 8.694 5.020 2.965) 10.468 2.354 ( 6.980 4.030 -1.314) 8.166 3.676 ( 5.031 2.905 -23.949) 24.643 3.718 ( 4.820 2.783 -2.588) 6.138 4.679 ( -3.836 -2.215 0.699) 4.484 6.605 ( 16.287 9.403 10.048) 21.322 6.907 ( 4.850 2.800 4.072) 6.924 7.450 ( 6.988 4.034 0.963) 8.126 8.283 ( 14.924 8.617 -13.125) 21.662 11.310 ( -8.545 -4.934 15.231) 18.148 11.946 ( -17.474 -10.089 -12.280) 23.620 11.966 ( -8.670 -5.005 -0.534) 10.025 14.512 ( 0.717 0.414 -0.163) 0.844 15.979 ( -2.792 -1.612 -2.152) 3.876 17.352 ( -3.675 -2.122 0.287) 4.253======================= Grid point 730 (127/211) =======================q-point: ( 0.47 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.316 ( 5.734 3.311 -0.017) 6.622 2.500 ( 5.107 2.948 -5.598) 8.131 3.728 ( -0.470 -0.272 -18.798) 18.806 3.788 ( 0.894 0.516 -2.097) 2.337 4.641 ( 0.809 0.467 -1.709) 1.948 6.881 ( 6.948 4.012 8.778) 11.892 7.080 ( 8.400 4.850 6.326) 11.580 7.567 ( 2.699 1.558 0.919) 3.249 8.561 ( 8.149 4.705 -9.122) 13.105 11.135 ( -9.035 -5.216 15.002) 18.273 11.634 ( -5.465 -3.155 -16.908) 18.047 11.817 ( -3.569 -2.061 0.846) 4.207 14.525 ( 0.299 0.172 -0.899) 0.963 15.940 ( -0.091 -0.053 -4.185) 4.186 17.257 ( -4.132 -2.386 3.748) 6.068======================= Grid point 731 (128/211) =======================q-point: (-0.47 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.412 ( 2.335 1.348 -1.908) 3.303 2.588 ( 2.216 1.279 -9.307) 9.652 3.675 ( -3.411 -1.969 -11.393) 12.054 3.756 ( -3.608 -2.083 -1.508) 4.430 4.699 ( 3.358 1.939 -6.371) 7.459 6.921 ( -3.780 -2.182 6.627) 7.935 7.257 ( 5.842 3.373 1.401) 6.890 7.572 ( -2.326 -1.343 0.829) 2.811 8.657 ( -0.343 -0.198 -7.524) 7.535 10.871 ( -9.926 -5.731 9.688) 15.007 11.734 ( 11.595 6.695 -9.908) 16.656 11.805 ( 2.600 1.501 1.091) 3.195 14.525 ( -0.304 -0.176 -0.894) 0.960 15.986 ( 4.011 2.316 -5.971) 7.557 17.161 ( -4.043 -2.334 6.688) 8.157======================= Grid point 732 (129/211) =======================q-point: (-0.40 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.428 ( -0.927 -0.535 -2.699) 2.903 2.599 ( -1.493 -0.862 -10.629) 10.768 3.585 ( -4.030 -2.327 -6.982) 8.391 3.623 ( -7.409 -4.277 -0.875) 8.599 4.772 ( 2.331 1.346 -9.281) 9.663 6.705 ( -14.141 -8.164 6.650) 17.631 7.333 ( 0.463 0.267 -9.213) 9.229 7.462 ( -6.731 -3.886 0.711) 7.805 8.531 ( -10.077 -5.818 -13.491) 17.816 10.809 ( 6.351 3.667 15.411) 17.066 11.932 ( 7.832 4.522 0.177) 9.046 12.090 ( 17.218 9.941 -5.810) 20.713 14.513 ( -0.649 -0.375 -0.176) 0.770 16.125 ( 7.469 4.312 -7.796) 11.626 17.059 ( -4.721 -2.725 9.290) 10.771======================= Grid point 733 (130/211) =======================q-point: (-0.33 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.373 ( -3.553 -2.051 -2.344) 4.725 2.505 ( -6.765 -3.906 -8.673) 11.673 3.420 ( -9.430 -5.445 -0.297) 10.893 3.481 ( -5.154 -2.975 -5.663) 8.214 4.790 ( -1.102 -0.636 -9.582) 9.666 6.283 ( -20.567 -11.875 7.081) 24.782 7.265 ( -9.645 -5.569 0.464) 11.147 7.287 ( -4.318 -2.493 -19.846) 20.463 8.254 ( -10.490 -6.057 -18.199) 21.861 11.165 ( 22.353 12.905 21.587) 33.648 12.159 ( 10.904 6.295 -1.283) 12.656 12.508 ( 17.585 10.153 -4.088) 20.713 14.498 ( -0.544 -0.314 0.909) 1.105 16.318 ( 8.185 4.726 -10.049) 13.795 16.928 ( -6.579 -3.798 11.312) 13.626======================= Grid point 734 (131/211) =======================q-point: (-0.27 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.268 ( -12.853 -7.421 -4.194) 15.423 2.268 ( -5.646 -3.260 -0.752) 6.563 3.196 ( -9.072 -5.238 -0.199) 10.478 3.320 ( -8.840 -5.104 -4.315) 11.082 4.701 ( -6.934 -4.003 -6.638) 10.400 5.786 ( -20.251 -11.692 4.027) 23.729 7.021 ( -10.643 -6.145 0.256) 12.292 7.109 ( -10.644 -6.145 -24.049) 27.008 8.189 ( 7.469 4.312 -17.225) 19.263 11.792 ( 29.218 16.869 22.642) 40.632 12.428 ( 11.435 6.602 -2.692) 13.475 12.907 ( 16.063 9.274 -3.325) 18.844 14.491 ( -0.024 -0.014 1.938) 1.939 16.463 ( 2.181 1.259 -11.793) 12.059 16.752 ( -7.405 -4.275 10.778) 13.758======================= Grid point 735 (132/211) =======================q-point: (-0.20 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.893 ( -17.410 -10.052 2.872) 20.308 2.133 ( -6.132 -3.541 3.414) 7.861 3.010 ( -6.285 -3.629 -1.464) 7.404 3.062 ( -12.515 -7.226 0.114) 14.452 4.422 ( -17.493 -10.100 0.255) 20.201 5.385 ( -12.582 -7.264 -6.785) 16.035 6.777 ( -9.673 -5.585 0.369) 11.176 6.837 ( -11.096 -6.406 -17.488) 21.680 8.640 ( 30.474 17.594 -13.225) 37.592 12.490 ( 28.596 16.510 20.074) 38.643 12.681 ( 9.654 5.574 -3.706) 11.747 13.274 ( 15.349 8.862 -1.831) 17.818 14.499 ( 0.724 0.418 2.610) 2.741 16.284 ( -16.995 -9.812 -1.626) 19.692 16.655 ( -2.476 -1.430 -4.529) 5.356======================= Grid point 736 (133/211) =======================q-point: (-0.13 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.521 ( -11.903 -6.872 15.479) 20.701 1.976 ( -7.250 -4.186 9.557) 12.705 2.761 ( -12.067 -6.967 8.534) 16.340 2.911 ( -1.978 -1.142 -4.297) 4.866 3.890 ( -25.922 -14.966 3.804) 30.173 5.189 ( -4.838 -2.793 -17.409) 18.283 6.576 ( -7.072 -4.083 0.808) 8.206 6.614 ( -7.619 -4.399 -8.296) 12.092 9.627 ( 52.928 30.558 -3.901) 61.241 12.873 ( 6.400 3.695 -4.171) 8.486 13.074 ( 19.161 11.063 11.940) 25.142 13.672 ( 19.159 11.061 4.095) 22.499 14.523 ( 1.295 0.748 2.813) 3.186 15.699 ( -33.132 -19.129 -4.255) 38.494 16.525 ( -9.230 -5.329 -8.647) 13.724======================= Grid point 737 (134/211) =======================q-point: (-0.07 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.415 ( 3.365 1.943 24.902) 25.203 1.790 ( -8.360 -4.826 15.972) 18.662 2.528 ( -7.043 -4.066 22.070) 23.520 2.909 ( 1.532 0.885 -6.867) 7.091 3.293 ( -22.205 -12.820 0.781) 25.652 5.118 ( -1.671 -0.965 -23.093) 23.173 6.451 ( -3.439 -1.985 1.233) 4.158 6.474 ( -4.264 -2.462 -1.508) 5.149 11.127 ( 72.660 41.950 2.550) 83.939 12.982 ( 2.827 1.632 -4.153) 5.282 13.379 ( 7.452 4.302 3.882) 9.440 14.099 ( 6.277 3.624 8.342) 11.051 14.555 ( 1.203 0.695 2.653) 2.995 14.717 ( -42.466 -24.518 -9.551) 49.957 16.233 ( -14.102 -8.142 -4.562) 16.910======================= Grid point 739 (135/211) =======================q-point: ( 0.07 0.07 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.407 ( -1.304 5.156 20.417) 21.098 1.858 ( -2.506 10.780 21.813) 24.460 2.629 ( 2.615 7.282 -3.523) 8.501 3.028 ( 9.500 1.357 -2.702) 9.970 3.672 ( 11.782 28.906 10.519) 32.939 5.143 ( -0.044 2.539 -19.536) 19.700 6.547 ( 4.810 6.548 -2.819) 8.600 6.565 ( 3.476 6.654 -2.868) 8.036 9.943 ( -38.224 -59.727 -0.365) 70.912 12.904 ( -3.509 -5.231 -3.714) 7.313 13.201 ( -7.369 -14.573 8.415) 18.371 13.788 ( -13.953 -21.804 7.064) 26.833 14.519 ( -0.304 -2.108 2.380) 3.194 15.397 ( 14.188 39.208 -3.661) 41.857 16.579 ( 18.308 12.192 -11.654) 24.892======================= Grid point 740 (136/211) =======================q-point: ( 0.13 0.07 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.483 ( 0.362 11.684 13.218) 17.645 1.946 ( -1.583 13.117 25.903) 29.078 2.803 ( 9.321 6.134 -19.933) 22.844 3.194 ( 5.759 5.207 -4.176) 8.815 4.262 ( 21.107 25.189 17.838) 37.392 5.167 ( 0.801 1.692 -14.082) 14.206 6.729 ( 6.342 8.395 -6.491) 12.362 6.751 ( 8.535 9.011 -8.197) 14.874 8.751 ( -38.390 -35.982 -5.765) 52.931 12.716 ( -10.472 -16.103 7.619) 20.664 12.836 ( -12.312 -11.914 6.789) 18.429 13.333 ( -14.800 -14.274 -0.483) 20.568 14.497 ( 0.392 -2.404 2.477) 3.474 15.889 ( 7.173 20.231 2.308) 21.589 17.002 ( 17.606 4.306 -14.315) 23.096======================= Grid point 741 (137/211) =======================q-point: ( 0.20 0.07 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.654 ( 3.500 14.346 7.437) 16.534 2.064 ( -0.793 13.846 20.417) 24.682 3.056 ( 12.238 3.936 -23.736) 26.994 3.366 ( 6.033 8.798 -4.577) 11.608 4.806 ( 9.469 16.513 12.484) 22.764 5.281 ( 14.597 2.990 -3.547) 15.317 6.951 ( 7.377 10.344 -1.306) 12.772 6.997 ( 7.454 6.559 -22.420) 24.520 7.919 ( -23.494 -13.163 -4.660) 27.331 12.214 ( -17.411 -22.301 20.793) 35.112 12.588 ( -9.588 -6.615 -3.426) 12.142 12.948 ( -14.297 -12.215 -4.295) 19.289 14.487 ( 0.507 -0.834 2.339) 2.534 16.096 ( 0.081 9.176 3.058) 9.673 17.264 ( 10.624 -1.833 -10.686) 15.179======================= Grid point 742 (138/211) =======================q-point: ( 0.27 0.07 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.885 ( 5.507 14.388 3.518) 15.802 2.199 ( 0.346 13.189 12.438) 18.132 3.294 ( 12.079 0.239 -20.662) 23.935 3.583 ( 5.829 11.788 -7.317) 15.049 4.889 ( -6.481 4.370 1.118) 7.896 5.758 ( 27.619 6.162 8.557) 29.564 6.986 ( -6.532 -2.846 -12.415) 14.314 7.211 ( 6.938 12.592 -3.555) 14.809 7.796 ( 7.027 11.820 -8.327) 16.076 11.719 ( -13.875 -18.683 18.818) 29.928 12.332 ( -10.870 -7.390 -3.000) 13.482 12.557 ( -15.679 -12.291 -6.254) 20.881 14.500 ( 0.541 1.340 1.682) 2.218 16.113 ( -4.218 2.975 1.566) 5.394 17.357 ( 4.487 -5.215 -5.833) 9.020======================= Grid point 743 (139/211) =======================q-point: ( 0.33 0.07 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.130 ( 5.287 13.936 1.385) 14.969 2.341 ( 1.655 10.741 5.487) 12.174 3.486 ( 10.279 -2.043 -16.031) 19.152 3.788 ( 2.853 12.067 -11.025) 16.592 4.772 ( -8.008 0.665 0.427) 8.047 6.270 ( 24.798 0.696 8.577) 26.249 6.910 ( -0.814 4.133 0.259) 4.220 7.449 ( 4.571 12.800 0.363) 13.597 8.149 ( 13.323 14.742 -13.402) 23.968 11.359 ( -7.635 -13.453 15.572) 21.950 12.061 ( -10.749 -8.778 -2.990) 14.197 12.148 ( -15.977 -10.491 -8.017) 20.727 14.530 ( 0.012 3.211 0.621) 3.270 16.041 ( -5.063 0.477 -0.596) 5.121 17.336 ( 0.546 -6.691 -1.430) 6.864======================= Grid point 744 (140/211) =======================q-point: ( 0.40 0.07 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.341 ( 2.143 13.522 1.009) 13.728 2.472 ( 2.895 6.980 -1.587) 7.721 3.603 ( 6.160 -4.227 -11.307) 13.552 3.913 ( -2.353 10.590 -12.448) 16.511 4.669 ( -3.460 1.056 0.142) 3.621 6.624 ( 17.966 -6.524 7.266) 20.448 7.026 ( 5.136 8.630 6.415) 11.916 7.618 ( 0.586 10.545 2.103) 10.768 8.495 ( 9.016 12.066 -11.150) 18.741 11.167 ( -2.764 -8.545 14.991) 17.475 11.718 ( -11.963 -11.534 -14.701) 22.187 11.885 ( -7.091 -3.338 -0.612) 7.862 14.559 ( -1.146 4.135 -0.334) 4.304 15.970 ( -2.975 0.815 -2.731) 4.120 17.257 ( -1.128 -6.852 2.234) 7.295======================= Grid point 745 (141/211) =======================q-point: ( 0.47 0.07 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.467 ( -1.701 10.114 0.624) 10.275 2.585 ( 2.192 5.620 -7.912) 9.949 3.614 ( 1.455 -6.333 -6.334) 9.075 3.916 ( -7.404 7.519 -9.479) 14.185 4.683 ( 1.696 3.574 -3.910) 5.562 6.766 ( 9.517 -13.477 5.503) 17.392 7.216 ( 5.168 8.120 4.881) 10.792 7.675 ( -4.186 6.657 2.737) 8.327 8.690 ( 1.058 7.822 -7.516) 10.899 10.973 ( -9.592 -9.702 11.057) 17.562 11.589 ( 7.054 -1.538 -13.725) 15.508 11.798 ( -0.755 0.072 0.696) 1.029 14.569 ( -2.353 3.906 -0.678) 4.610 15.969 ( 0.920 2.960 -4.616) 5.560 17.166 ( -1.448 -6.318 5.252) 8.343======================= Grid point 747 (142/211) =======================q-point: (-0.47 0.07 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.496 ( -3.567 4.985 -2.182) 6.506 2.648 ( -1.904 5.502 -9.583) 11.213 3.542 ( -1.089 -7.633 -2.233) 8.027 3.818 ( -10.308 4.580 -6.589) 13.063 4.768 ( 2.049 5.053 -7.835) 9.545 6.685 ( -0.102 -18.559 4.567) 19.113 7.328 ( 0.127 2.888 -2.412) 3.765 7.615 ( -8.011 3.811 1.682) 9.030 8.675 ( -8.730 1.531 -9.492) 12.987 10.765 ( -1.557 -4.021 10.957) 11.775 11.844 ( 14.211 3.624 -5.188) 15.556 11.863 ( 8.849 4.264 -2.022) 10.028 14.556 ( -2.910 2.829 -0.266) 4.067 16.066 ( 4.958 5.624 -6.382) 9.846 17.075 ( -1.918 -5.795 7.841) 9.937======================= Grid point 748 (143/211) =======================q-point: (-0.40 0.07 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.444 ( -5.260 0.022 -4.915) 7.199 2.621 ( -6.880 4.152 -6.822) 10.541 3.427 ( -2.634 -8.446 -0.839) 8.887 3.657 ( -11.662 2.704 -5.390) 13.128 4.836 ( -0.873 5.247 -9.136) 10.571 6.389 ( -10.041 -20.778 5.597) 23.746 7.280 ( -3.987 -3.724 -8.659) 10.235 7.483 ( -10.841 2.887 -4.174) 11.970 8.425 ( -15.432 -4.891 -15.689) 22.544 10.912 ( 16.523 6.194 18.510) 25.573 12.039 ( 9.586 5.721 -0.784) 11.191 12.250 ( 20.241 5.694 -4.995) 21.612 14.528 ( -2.564 1.408 0.658) 2.998 16.246 ( 7.171 7.411 -8.283) 13.227 16.971 ( -3.520 -5.450 9.922) 11.855======================= Grid point 749 (144/211) =======================q-point: (-0.33 0.07 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.301 ( -7.575 -6.493 -6.738) 12.039 2.492 ( -11.482 3.356 -0.073) 11.962 3.264 ( -6.110 -8.604 -1.657) 10.682 3.473 ( -11.058 1.066 -5.025) 12.193 4.829 ( -6.240 4.944 -7.658) 11.046 5.938 ( -15.519 -20.534 6.163) 26.466 7.143 ( -7.056 -3.921 -8.964) 12.063 7.282 ( -13.139 -0.817 -14.331) 19.459 8.152 ( -5.555 -4.709 -16.356) 17.904 11.417 ( 28.250 11.146 22.198) 37.617 12.294 ( 11.431 6.597 -2.197) 13.379 12.660 ( 19.494 4.673 -3.905) 20.423 14.499 ( -1.453 0.045 1.679) 2.221 16.437 ( 5.030 5.734 -9.875) 12.478 16.838 ( -5.866 -3.387 10.225) 12.265======================= Grid point 750 (145/211) =======================q-point: (-0.27 0.07 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.028 ( -12.369 -11.961 -3.792) 17.619 2.304 ( -12.370 1.792 6.961) 14.307 3.041 ( -8.408 -8.883 -4.243) 12.946 3.285 ( -11.438 1.497 -3.652) 12.100 4.681 ( -16.165 2.010 -0.975) 16.319 5.487 ( -11.989 -15.898 -0.160) 19.912 6.944 ( -11.845 -1.415 -5.507) 13.139 7.008 ( -14.095 -3.823 -17.381) 22.702 8.252 ( 20.558 0.280 -14.601) 25.217 12.077 ( 32.120 10.515 21.759) 40.196 12.561 ( 10.990 5.943 -3.194) 12.896 13.032 ( 18.188 2.959 -3.127) 18.691 14.482 ( 0.111 -0.865 2.435) 2.586 16.427 ( -8.156 -6.616 -1.840) 10.662 16.761 ( -4.139 7.531 -1.532) 8.729======================= Grid point 751 (146/211) =======================q-point: (-0.20 0.07 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.659 ( -13.820 -11.031 6.701) 18.910 2.090 ( -10.691 -3.747 14.217) 18.179 2.810 ( -7.889 -6.930 -6.985) 12.612 3.115 ( -10.768 4.961 -1.649) 11.970 4.264 ( -27.910 -4.963 7.924) 29.434 5.233 ( -4.673 -6.159 -12.327) 14.551 6.721 ( -11.501 -0.411 -5.234) 12.643 6.745 ( -11.173 -2.517 -9.029) 14.584 8.876 ( 46.819 3.570 -9.015) 47.812 12.693 ( 23.104 3.777 10.797) 25.780 12.815 ( 14.535 6.173 3.294) 16.131 13.381 ( 19.519 1.381 -0.371) 19.572 14.488 ( 1.555 -0.843 2.691) 3.220 16.057 ( -22.473 -11.101 0.884) 25.080 16.745 ( -10.104 9.942 -10.469) 17.622======================= Grid point 756 (147/211) =======================q-point: ( 0.13 0.13 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.801 ( -1.076 17.394 -0.620) 17.438 2.254 ( 0.175 15.906 21.414) 26.675 2.940 ( 5.369 7.226 -18.168) 20.276 3.335 ( 7.478 8.209 -4.353) 11.927 4.764 ( 17.764 21.364 12.022) 30.274 5.224 ( -4.984 5.400 -7.624) 10.589 6.945 ( 7.132 10.357 -21.285) 24.722 6.956 ( 5.949 12.247 -1.496) 13.697 8.166 ( -21.045 -18.893 -9.796) 29.930 12.218 ( -12.764 -28.707 20.753) 37.652 12.638 ( -4.966 -10.123 -3.149) 11.707 13.036 ( -11.287 -14.997 -3.438) 19.082 14.471 ( 0.266 0.011 2.636) 2.649 16.245 ( -2.745 13.867 3.291) 14.515 17.005 ( 14.140 -3.442 -9.405) 17.327======================= Grid point 757 (148/211) =======================q-point: ( 0.20 0.13 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.980 ( 1.853 16.081 -4.093) 16.696 2.411 ( -2.941 19.023 22.013) 29.242 3.112 ( 8.682 1.842 -21.936) 23.663 3.575 ( 8.309 10.871 -5.723) 14.831 5.122 ( -10.306 12.268 2.008) 16.147 5.337 ( 24.527 4.314 4.483) 25.304 7.055 ( -2.377 0.789 -13.386) 13.619 7.224 ( 7.604 14.864 -10.775) 19.871 7.881 ( -3.086 9.082 -6.792) 11.753 11.714 ( -11.504 -25.672 20.196) 34.630 12.419 ( -8.151 -9.742 -3.226) 13.105 12.671 ( -12.723 -14.789 -5.269) 20.208 14.497 ( 1.486 1.961 2.358) 3.408 16.260 ( -6.545 6.370 2.746) 9.537 17.159 ( 9.662 -7.654 -5.953) 13.689======================= Grid point 758 (149/211) =======================q-point: ( 0.27 0.13 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.193 ( 4.259 14.637 -4.838) 15.993 2.533 ( -4.984 18.338 17.151) 25.598 3.289 ( 10.295 -0.522 -17.851) 20.613 3.829 ( 6.653 11.876 -9.001) 16.319 4.987 ( -12.778 4.816 -0.422) 13.662 5.817 ( 24.763 0.021 5.518) 25.370 7.000 ( -3.382 4.919 -3.801) 7.076 7.501 ( 5.991 14.422 -4.121) 16.151 8.122 ( 9.122 19.082 -11.382) 24.018 11.312 ( -6.734 -20.115 16.608) 26.941 12.152 ( -10.376 -10.613 -2.900) 15.124 12.289 ( -13.345 -13.399 -6.923) 20.138 14.558 ( 1.477 4.358 1.592) 4.869 16.172 ( -7.768 2.630 1.206) 8.289 17.198 ( 5.110 -9.674 -2.263) 11.172======================= Grid point 759 (150/211) =======================q-point: ( 0.33 0.13 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.422 ( 5.057 13.244 -5.169) 15.090 2.610 ( -5.455 14.975 10.667) 19.178 3.446 ( 8.047 -1.758 -10.259) 13.157 4.040 ( 2.379 12.778 -13.173) 18.505 4.807 ( -10.491 2.491 0.351) 10.788 6.187 ( 21.156 -8.180 3.931) 23.020 7.071 ( 1.535 11.053 4.841) 12.164 7.711 ( 2.320 11.306 1.330) 11.618 8.491 ( 8.973 18.392 -11.924) 23.685 11.078 ( -0.391 -13.146 13.209) 18.640 11.806 ( -13.145 -15.044 -9.391) 22.075 11.983 ( -8.928 -6.586 -3.136) 11.529 14.628 ( -0.035 6.129 0.607) 6.159 16.067 ( -6.181 2.166 -0.586) 6.576 17.157 ( 2.270 -10.313 1.074) 10.614======================= Grid point 760 (151/211) =======================q-point: ( 0.40 0.13 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.616 ( 1.743 7.674 -5.338) 9.509 2.659 ( -3.920 15.098 3.643) 16.019 3.520 ( 3.241 -3.905 -2.764) 5.779 4.144 ( -6.120 12.212 -14.110) 19.639 4.717 ( -2.002 3.477 -0.989) 4.132 6.387 ( 14.991 -15.821 3.057) 22.009 7.243 ( 3.394 11.838 6.554) 13.950 7.804 ( -2.150 6.514 4.318) 8.106 8.773 ( 2.814 14.735 -8.432) 17.209 10.980 ( -1.547 -9.331 12.390) 15.588 11.484 ( -3.229 -10.909 -15.781) 19.454 11.826 ( -3.484 -2.392 -0.682) 4.281 14.671 ( -2.504 6.388 -0.003) 6.861 16.017 ( -2.517 3.911 -2.370) 5.220 17.083 ( 1.321 -9.893 3.911) 10.720======================= Grid point 761 (152/211) =======================q-point: (-0.53 0.13 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.622 ( -4.766 4.260 -2.058) 6.715 2.784 ( -1.825 13.111 -6.168) 14.604 3.485 ( -0.824 -6.312 2.710) 6.919 4.078 ( -11.931 8.210 -10.367) 17.811 4.792 ( 2.685 7.250 -5.643) 9.572 6.397 ( 7.911 -21.406 2.217) 22.928 7.384 ( -0.132 7.427 2.274) 7.769 7.777 ( -5.728 3.066 4.738) 8.041 8.866 ( -6.605 8.508 -6.842) 12.760 10.776 ( -6.588 -8.610 7.398) 13.125 11.562 ( 15.840 -1.160 -10.228) 18.891 11.814 ( 2.676 1.338 -0.257) 3.002 14.667 ( -4.536 5.061 0.119) 6.797 16.065 ( 1.969 6.387 -4.114) 7.848 17.008 ( 1.052 -8.746 6.252) 10.803======================= Grid point 762 (153/211) =======================q-point: (-0.47 0.13 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.546 ( -6.377 0.038 -5.394) 8.352 2.835 ( -6.962 11.554 -5.384) 14.525 3.378 ( -2.211 -8.689 3.683) 9.693 3.918 ( -13.294 5.080 -7.825) 16.241 4.914 ( 0.813 9.333 -7.378) 11.925 6.237 ( 0.248 -23.822 1.994) 23.906 7.354 ( -6.578 -0.717 -2.649) 7.128 7.687 ( -8.159 2.984 -0.182) 8.690 8.692 ( -17.118 -0.534 -11.244) 20.487 10.728 ( 7.781 0.697 12.683) 14.896 11.899 ( 17.319 1.625 -4.245) 17.905 11.953 ( 11.966 4.294 -3.145) 13.096 14.620 ( -5.117 2.938 0.812) 5.956 16.209 ( 5.649 7.646 -5.713) 11.091 16.939 ( 0.093 -6.728 7.921) 10.393======================= Grid point 763 (154/211) =======================q-point: (-0.40 0.13 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.390 ( -8.761 -4.633 -7.769) 12.593 2.764 ( -12.461 7.920 2.703) 15.011 3.241 ( -2.467 -9.618 -2.733) 10.299 3.722 ( -13.575 3.689 -6.116) 15.340 4.998 ( -3.101 10.661 -6.634) 12.934 5.921 ( -8.259 -23.380 3.999) 25.116 7.204 ( -5.721 -3.914 -7.995) 10.582 7.522 ( -12.986 0.866 -7.783) 15.165 8.319 ( -18.459 -5.612 -13.848) 23.749 11.053 ( 22.495 7.276 19.110) 30.400 12.149 ( 11.586 4.389 -1.876) 12.531 12.328 ( 21.189 2.134 -5.124) 21.904 14.554 ( -4.292 0.917 1.686) 4.701 16.389 ( 6.179 4.196 -5.917) 9.529 16.881 ( -1.430 -1.198 7.211) 7.448======================= Grid point 764 (155/211) =======================q-point: (-0.33 0.13 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.137 ( -12.043 -8.500 -7.269) 16.435 2.558 ( -14.899 -0.151 13.881) 20.364 3.093 ( -5.309 -5.790 -12.225) 14.532 3.520 ( -12.932 3.085 -4.958) 14.190 5.007 ( -10.642 12.513 -2.763) 16.658 5.499 ( -11.519 -20.922 4.785) 24.357 7.092 ( -4.799 -1.584 -13.003) 13.951 7.252 ( -16.157 -1.755 -12.480) 20.491 8.035 ( -2.840 -6.906 -11.367) 13.600 11.608 ( 29.993 7.367 21.431) 37.592 12.405 ( 12.183 3.552 -3.008) 13.042 12.707 ( 19.906 0.151 -4.349) 20.376 14.496 ( -2.471 -0.198 2.379) 3.436 16.436 ( -0.830 -6.538 -0.155) 6.592 16.906 ( -0.824 10.442 -1.194) 10.542======================= Grid point 772 (156/211) =======================q-point: ( 0.20 0.20 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.284 ( 1.729 13.302 -7.101) 15.177 2.798 ( 0.287 17.717 22.032) 28.273 3.137 ( 4.213 0.594 -20.190) 20.634 3.796 ( 9.703 10.693 -6.970) 16.033 5.206 ( 1.397 -1.605 -2.976) 3.658 5.545 ( 1.656 12.994 3.681) 13.607 7.111 ( -2.479 6.042 -6.646) 9.318 7.525 ( 7.180 13.376 -8.240) 17.273 8.201 ( 5.404 20.176 -10.991) 23.602 11.198 ( -6.014 -23.661 18.035) 30.352 12.196 ( -7.037 -11.964 -2.477) 14.099 12.344 ( -10.545 -16.879 -6.050) 20.802 14.565 ( 2.706 4.396 2.095) 5.571 16.343 ( -7.657 1.457 0.681) 7.824 16.987 ( 6.829 -8.175 -0.391) 10.659======================= Grid point 773 (157/211) =======================q-point: ( 0.27 0.20 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.468 ( 4.103 12.082 -5.774) 14.005 2.895 ( -7.546 15.542 14.799) 22.749 3.277 ( 9.947 -0.375 -10.329) 14.344 4.074 ( 8.185 12.337 -10.628) 18.225 5.076 ( -13.693 3.688 -0.438) 14.188 5.769 ( 15.523 -4.612 -0.433) 16.199 7.181 ( -0.093 11.920 2.385) 12.157 7.754 ( 4.819 9.333 -1.640) 10.631 8.552 ( 7.882 22.211 -11.284) 26.130 10.933 ( -0.568 -15.927 12.688) 20.372 11.873 ( -12.521 -16.541 -6.093) 21.622 12.044 ( -7.221 -10.180 -4.206) 13.170 14.670 ( 2.563 6.204 1.380) 6.853 16.220 ( -7.638 2.151 0.634) 7.961 16.984 ( 4.089 -10.693 1.115) 11.502======================= Grid point 774 (158/211) =======================q-point: ( 0.33 0.20 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.658 ( 3.690 9.975 -5.716) 12.074 2.897 ( -6.706 11.291 5.361) 14.184 3.418 ( 5.581 -0.720 2.515) 6.164 4.328 ( 3.231 15.729 -14.056) 21.341 4.868 ( -12.082 3.372 0.172) 12.545 5.949 ( 15.362 -14.873 -0.886) 21.400 7.331 ( 1.614 13.486 6.636) 15.117 7.873 ( 0.712 4.099 3.653) 5.537 8.886 ( 4.477 19.481 -8.222) 21.614 10.852 ( 4.484 -8.339 8.515) 12.734 11.476 ( -10.991 -16.763 -11.615) 23.167 11.860 ( -4.439 -5.337 -2.020) 7.230 14.764 ( 0.120 6.715 0.616) 6.744 16.136 ( -5.438 4.803 -0.007) 7.255 16.927 ( 3.006 -11.840 2.941) 12.564======================= Grid point 775 (159/211) =======================q-point: ( 0.40 0.20 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.748 ( -3.568 5.378 -4.063) 7.626 2.935 ( -0.770 10.393 -3.857) 11.112 3.447 ( -0.236 -2.870 10.616) 10.999 4.413 ( -12.722 13.410 -12.447) 22.284 4.817 ( 2.285 6.840 -2.859) 7.758 6.001 ( 11.461 -21.195 -0.776) 24.107 7.480 ( -0.125 10.472 5.423) 11.793 7.871 ( -2.736 0.333 6.308) 6.884 9.071 ( -3.575 13.337 -4.806) 14.620 10.802 ( -4.768 -7.496 5.341) 10.366 11.288 ( 8.763 -7.930 -13.008) 17.574 11.787 ( 0.361 -1.398 -1.189) 1.870 14.799 ( -3.486 5.510 0.402) 6.532 16.134 ( -1.862 7.333 -1.239) 7.666 16.864 ( 3.437 -11.102 4.765) 12.561======================= Grid point 777 (160/211) =======================q-point: (-0.53 0.20 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.677 ( -7.464 1.387 -4.373) 8.761 3.035 ( -0.951 9.935 -9.852) 14.024 3.355 ( -4.826 -6.125 15.105) 16.999 4.240 ( -16.171 7.006 -9.739) 20.135 4.985 ( 3.425 11.203 -5.224) 12.827 5.933 ( 6.456 -22.355 -1.160) 23.297 7.483 ( -7.193 1.375 2.413) 7.710 7.821 ( -3.835 1.967 4.127) 5.967 8.997 ( -14.963 3.379 -6.631) 16.711 10.658 ( -0.758 -2.088 5.404) 5.843 11.538 ( 20.614 -1.293 -8.153) 22.206 11.845 ( 5.981 1.530 -1.504) 6.353 14.757 ( -6.069 3.352 0.832) 6.982 16.212 ( 2.005 6.784 -2.653) 7.555 16.832 ( 3.818 -7.373 6.025) 10.259======================= Grid point 778 (161/211) =======================q-point: (-0.47 0.20 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.519 ( -9.799 -2.243 -6.070) 11.743 3.068 ( -10.289 9.660 2.431) 14.321 3.175 ( -2.272 -10.513 1.271) 10.830 4.017 ( -15.029 4.203 -8.668) 17.852 5.131 ( 0.831 9.456 -3.814) 10.230 5.779 ( -0.788 -17.547 -0.754) 17.581 7.296 ( -9.716 -4.688 -0.249) 10.791 7.737 ( -9.058 1.856 -2.674) 9.625 8.644 ( -22.362 -3.958 -11.249) 25.343 10.794 ( 13.464 5.505 13.020) 19.522 11.908 ( 20.224 -0.708 -4.736) 20.784 12.027 ( 12.542 2.566 -3.827) 13.362 14.665 ( -6.558 1.293 1.515) 6.854 16.315 ( 4.337 0.462 -2.376) 4.967 16.861 ( 3.590 1.078 4.778) 6.073======================= Grid point 789 (162/211) =======================q-point: ( 0.27 0.27 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.684 ( 4.476 8.918 -5.266) 11.283 3.094 ( -5.677 2.294 -7.265) 9.501 3.313 ( 7.403 4.972 16.305) 18.584 4.344 ( 11.267 14.010 -10.564) 20.853 5.120 ( -6.199 -0.324 -0.580) 6.234 5.647 ( -1.120 -6.251 -4.958) 8.057 7.441 ( 1.758 12.270 5.192) 13.439 7.865 ( 3.081 1.657 2.650) 4.389 8.991 ( 6.963 19.134 -7.124) 21.572 10.699 ( 3.096 -5.958 5.576) 8.728 11.508 ( -12.466 -18.280 -8.368) 23.656 11.867 ( -3.469 -6.915 -2.313) 8.074 14.795 ( 3.530 5.575 0.979) 6.671 16.263 ( -2.533 1.951 0.075) 3.198 16.781 ( -0.682 -8.591 3.651) 9.360======================= Grid point 790 (163/211) =======================q-point: ( 0.33 0.27 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.836 ( 1.779 7.454 -6.462) 10.024 3.024 ( -3.101 0.916 -7.056) 7.762 3.429 ( 1.844 1.627 20.191) 20.340 4.684 ( 6.457 18.421 -10.343) 22.091 4.939 ( -13.572 3.339 -0.590) 13.989 5.593 ( 8.861 -19.215 -5.905) 21.968 7.592 ( 0.757 11.306 6.932) 13.283 7.881 ( -0.135 -2.887 6.081) 6.733 9.242 ( 1.092 13.701 -2.225) 13.923 10.760 ( 4.785 -0.035 0.346) 4.798 11.140 ( -6.303 -15.382 -11.344) 20.125 11.772 ( -1.218 -3.070 -1.803) 3.763 14.883 ( 0.092 4.360 0.498) 4.390 16.268 ( -3.025 7.991 1.146) 8.621 16.682 ( 2.256 -11.821 3.589) 12.558======================= Grid point 791 (164/211) =======================q-point: (-0.60 0.27 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.830 ( -7.218 2.451 -5.529) 9.416 3.054 ( 3.782 1.250 -11.514) 12.183 3.417 ( -3.939 -0.027 23.462) 23.791 4.633 ( -19.606 6.912 -7.958) 22.260 5.014 ( 5.870 10.333 -3.133) 12.290 5.570 ( 10.869 -17.614 -5.877) 21.516 7.631 ( -6.867 2.911 5.812) 9.456 7.856 ( 1.001 -0.256 6.631) 6.711 9.266 ( -9.832 4.418 -1.607) 10.898 10.708 ( -6.411 -0.806 -1.635) 6.665 11.166 ( 17.617 -3.897 -9.675) 20.473 11.769 ( 3.008 -0.336 -1.729) 3.485 14.881 ( -4.027 2.219 0.554) 4.631 16.289 ( -3.529 5.911 0.413) 6.897 16.660 ( 6.959 -7.006 4.355) 10.792======================= Grid point 805 (165/211) =======================q-point: ( 0.33 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 347Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.967 ( -2.428 -4.856 -8.627) 10.193 2.967 ( 2.428 4.856 -8.627) 10.193 3.454 ( -0.000 -0.000 25.221) 25.221 4.981 ( -2.174 -4.347 -0.957) 4.954 4.981 ( 2.174 4.347 -0.957) 4.954 5.280 ( -0.000 0.000 -14.960) 14.960 7.778 ( -2.949 -5.897 7.100) 9.689 7.778 ( 2.949 5.897 7.100) 9.689 9.389 ( -0.000 -0.000 1.480) 1.480 10.869 ( -4.772 -9.543 -7.737) 13.180 10.869 ( 4.772 9.543 -7.737) 13.180 11.740 ( -0.000 -0.000 -1.815) 1.815 14.929 ( -0.000 -0.000 0.383) 0.383 16.455 ( -4.464 -8.927 2.710) 10.342 16.455 ( 4.464 8.927 2.710) 10.342======================= Grid point 964 (166/211) =======================q-point: ( 0.00 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 211Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.887 ( 0.000 -0.000 9.087) 9.087 1.887 ( 0.000 0.000 9.087) 9.087 2.838 ( 0.000 -0.000 -4.563) 4.563 2.838 ( 0.000 0.000 -4.563) 4.563 3.020 ( 0.000 0.000 19.726) 19.726 4.677 ( -0.000 0.000 -15.702) 15.702 6.433 ( 0.000 -0.000 0.498) 0.498 6.433 ( 0.000 -0.000 0.498) 0.498 12.863 ( 0.000 -0.000 -0.019) 0.019 12.957 ( 0.000 -0.000 -1.507) 1.507 12.957 ( 0.000 0.000 -1.507) 1.507 13.491 ( -0.000 -0.000 0.743) 0.743 14.606 ( 0.000 -0.000 0.891) 0.891 14.606 ( 0.000 0.000 0.891) 0.891 16.017 ( 0.000 0.000 0.264) 0.264======================= Grid point 965 (167/211) =======================q-point: ( 0.07 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.802 ( -3.223 -1.861 15.361) 15.805 2.017 ( 7.739 4.468 3.748) 9.690 2.578 ( -10.824 -6.249 3.075) 12.871 2.905 ( 3.691 2.131 -6.686) 7.929 3.442 ( 24.998 14.433 11.734) 31.159 4.725 ( 3.854 2.225 -14.200) 14.882 6.449 ( 1.527 0.881 0.158) 1.770 6.479 ( 3.636 2.099 -0.011) 4.199 11.140 ( -74.143 -42.807 0.714) 85.616 12.919 ( -3.038 -1.754 -1.298) 3.741 13.431 ( -4.970 -2.869 1.326) 5.890 14.306 ( -20.486 -11.827 4.260) 24.035 14.464 ( 54.479 31.453 -3.503) 63.004 14.598 ( -0.811 -0.468 0.623) 1.125 16.217 ( 14.388 8.307 -2.450) 16.794======================= Grid point 966 (168/211) =======================q-point: ( 0.13 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.755 ( -0.319 -0.184 17.848) 17.852 2.262 ( 12.825 7.404 2.187) 14.970 2.369 ( -7.007 -4.046 2.320) 8.417 3.010 ( 5.152 2.974 -6.560) 8.856 4.091 ( 28.340 16.362 7.935) 33.673 4.850 ( 6.738 3.890 -9.398) 12.201 6.507 ( 3.435 1.983 -2.225) 4.548 6.602 ( 6.698 3.867 -0.329) 7.742 9.514 ( -61.360 -35.426 1.108) 70.861 12.813 ( -5.934 -3.426 -1.424) 6.999 13.259 ( -9.519 -5.496 3.830) 11.640 13.690 ( -28.422 -16.409 2.180) 32.891 14.571 ( -1.328 -0.767 0.575) 1.637 15.504 ( 31.807 18.364 2.534) 36.814 16.597 ( 16.510 9.532 -9.125) 21.135======================= Grid point 967 (169/211) =======================q-point: ( 0.20 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.796 ( 3.709 2.142 17.020) 17.551 2.247 ( -3.114 -1.798 4.346) 5.641 2.601 ( 15.156 8.750 -0.340) 17.504 3.150 ( 6.698 3.867 -5.573) 9.533 4.648 ( 14.275 8.242 -2.550) 16.679 5.118 ( 19.241 11.109 3.076) 22.429 6.615 ( 5.601 3.234 -6.376) 9.082 6.791 ( 9.089 5.247 -0.232) 10.497 8.312 ( -38.920 -22.470 2.957) 45.038 12.640 ( -8.607 -4.969 -1.810) 10.102 12.939 ( -22.228 -12.833 15.244) 29.852 13.061 ( -19.368 -11.182 -9.046) 24.125 14.540 ( -1.196 -0.690 0.684) 1.541 16.002 ( 11.788 6.806 5.911) 14.839 16.956 ( 13.095 7.560 -12.917) 19.887======================= Grid point 968 (170/211) =======================q-point: ( 0.27 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.920 ( 6.447 3.722 14.044) 15.895 2.226 ( 1.213 0.700 5.961) 6.124 2.942 ( 12.936 7.468 -2.107) 15.085 3.323 ( 7.836 4.524 -4.563) 10.133 4.783 ( 0.342 0.197 -6.289) 6.302 5.704 ( 26.622 15.370 7.922) 31.745 6.751 ( 5.259 3.036 -6.964) 9.240 7.023 ( 10.296 5.945 0.164) 11.890 7.728 ( -9.798 -5.657 5.454) 12.560 12.320 ( -25.873 -14.938 4.849) 30.266 12.413 ( -10.322 -5.959 -2.015) 12.088 12.688 ( -15.810 -9.128 -1.203) 18.295 14.518 ( -0.647 -0.373 0.683) 1.012 16.133 ( 0.536 0.310 5.120) 5.158 17.196 ( 7.075 4.085 -11.370) 14.001======================= Grid point 969 (171/211) =======================q-point: ( 0.33 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.082 ( 6.861 3.961 10.070) 12.813 2.293 ( 4.014 2.318 6.184) 7.728 3.197 ( 8.642 4.989 -5.047) 11.183 3.510 ( 7.599 4.387 -3.622) 9.492 4.738 ( -3.337 -1.927 -4.163) 5.673 6.294 ( 22.467 12.971 6.350) 26.708 6.872 ( 5.905 3.409 2.881) 7.402 7.264 ( 9.697 5.598 0.514) 11.209 7.790 ( 12.005 6.931 1.439) 13.937 11.769 ( -19.996 -11.545 -2.066) 23.182 12.167 ( -10.141 -5.855 -1.635) 11.823 12.284 ( -18.432 -10.642 1.206) 21.317 14.510 ( -0.116 -0.067 0.392) 0.414 16.078 ( -4.255 -2.457 3.007) 5.761 17.301 ( 2.171 1.253 -7.810) 8.202======================= Grid point 970 (172/211) =======================q-point: ( 0.40 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.230 ( 5.445 3.144 5.785) 8.544 2.392 ( 3.922 2.265 3.916) 5.988 3.358 ( 5.150 2.973 -7.639) 9.680 3.668 ( 5.439 3.140 -2.584) 6.791 4.656 ( -3.055 -1.764 -1.729) 3.929 6.745 ( 15.341 8.857 4.352) 18.241 7.038 ( 7.495 4.327 8.430) 12.081 7.465 ( 6.982 4.031 0.579) 8.083 8.157 ( 16.670 9.624 0.296) 19.251 11.408 ( -9.806 -5.662 -8.327) 14.055 11.823 ( -20.131 -11.623 3.252) 23.472 11.953 ( -7.537 -4.352 -0.742) 8.735 14.510 ( 0.118 0.068 -0.055) 0.147 15.968 ( -4.376 -2.527 0.966) 5.145 17.316 ( -0.562 -0.324 -3.888) 3.942======================= Grid point 971 (173/211) =======================q-point: ( 0.47 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.332 ( 3.018 1.742 1.575) 3.824 2.464 ( 2.063 1.191 0.681) 2.478 3.443 ( 2.033 1.174 -8.641) 8.954 3.754 ( 1.649 0.952 -1.378) 2.350 4.608 ( -0.829 -0.478 -1.227) 1.556 7.001 ( 5.775 3.334 3.360) 7.467 7.192 ( 4.981 2.876 5.002) 7.622 7.581 ( 2.583 1.491 0.433) 3.013 8.485 ( 9.439 5.450 0.543) 10.913 11.318 ( -2.324 -1.342 -15.672) 15.900 11.377 ( -11.741 -6.779 10.806) 17.337 11.827 ( -2.898 -1.673 0.155) 3.349 14.513 ( 0.068 0.039 -0.361) 0.369 15.895 ( -1.444 -0.833 -0.729) 1.819 17.290 ( -1.389 -0.802 -0.142) 1.610======================= Grid point 972 (174/211) =======================q-point: (-0.47 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.370 ( 0.236 0.136 -2.321) 2.337 2.488 ( 0.011 0.006 -2.135) 2.135 3.454 ( -1.054 -0.608 -8.853) 8.936 3.741 ( -2.766 -1.597 -0.048) 3.194 4.616 ( 1.282 0.740 -2.321) 2.753 7.008 ( -4.993 -2.883 2.326) 6.217 7.255 ( -0.056 -0.032 -1.633) 1.634 7.582 ( -2.433 -1.405 0.255) 2.821 8.545 ( -4.932 -2.848 -4.817) 7.459 11.061 ( -5.829 -3.365 11.370) 13.213 11.559 ( 14.283 8.246 -8.926) 18.753 11.822 ( 2.515 1.452 0.613) 2.968 14.513 ( -0.070 -0.040 -0.353) 0.362 15.909 ( 2.682 1.548 -2.272) 3.840 17.256 ( -1.497 -0.864 3.406) 3.819======================= Grid point 973 (175/211) =======================q-point: (-0.40 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.344 ( -2.352 -1.358 -5.736) 6.347 2.465 ( -2.051 -1.184 -4.308) 4.916 3.399 ( -3.467 -2.002 -9.626) 10.426 3.628 ( -6.510 -3.759 1.354) 7.638 4.657 ( 1.934 1.117 -2.662) 3.474 6.777 ( -14.246 -8.225 0.956) 16.478 7.182 ( -5.887 -3.399 -6.994) 9.753 7.470 ( -6.879 -3.972 0.077) 7.944 8.282 ( -15.405 -8.894 -11.590) 21.231 11.127 ( 11.249 6.494 17.532) 21.819 11.940 ( 7.206 4.160 0.602) 8.342 11.959 ( 18.442 10.648 -7.969) 22.738 14.510 ( -0.093 -0.054 -0.079) 0.133 16.015 ( 5.883 3.397 -4.010) 7.889 17.213 ( -2.373 -1.370 6.870) 7.396======================= Grid point 974 (176/211) =======================q-point: (-0.33 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.265 ( -4.164 -2.404 -8.483) 9.751 2.385 ( -4.808 -2.776 -4.501) 7.147 3.292 ( -5.731 -3.309 -11.566) 13.325 3.446 ( -8.589 -4.959 2.769) 10.297 4.693 ( 0.744 0.429 -0.676) 1.093 6.353 ( -21.103 -12.184 0.225) 24.369 6.997 ( -9.192 -5.307 -10.605) 15.004 7.269 ( -9.775 -5.644 -0.042) 11.288 7.942 ( -10.526 -6.077 -13.586) 18.229 11.549 ( 23.200 13.395 17.950) 32.247 12.148 ( 10.065 5.811 0.243) 11.624 12.394 ( 17.841 10.301 -7.475) 21.916 14.510 ( 0.103 0.060 0.331) 0.352 16.164 ( 6.116 3.531 -6.231) 9.417 17.130 ( -4.846 -2.798 10.025) 11.481======================= Grid point 975 (177/211) =======================q-point: (-0.27 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.159 ( -4.549 -2.626 -10.199) 11.472 2.237 ( -7.595 -4.385 0.911) 8.817 3.120 ( -8.828 -5.097 -14.727) 17.911 3.238 ( -8.715 -5.032 4.035) 10.842 4.673 ( -2.953 -1.705 3.408) 4.821 5.805 ( -24.572 -14.187 -2.190) 28.458 6.779 ( -8.543 -4.932 -9.892) 13.970 7.024 ( -10.577 -6.107 0.057) 12.213 7.903 ( 9.174 5.297 -12.669) 16.514 12.171 ( 28.308 16.343 16.480) 36.606 12.398 ( 10.611 6.126 -0.400) 12.259 12.793 ( 15.892 9.175 -8.125) 20.069 14.517 ( 0.522 0.301 0.783) 0.988 16.263 ( 1.152 0.665 -8.808) 8.908 16.973 ( -8.554 -4.939 11.982) 15.528======================= Grid point 976 (178/211) =======================q-point: (-0.20 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.044 ( -8.057 -4.652 12.774) 15.803 2.063 ( -3.344 -1.931 -10.116) 10.828 2.893 ( -9.524 -5.499 -16.925) 20.184 3.046 ( -7.264 -4.194 4.668) 9.599 4.506 ( -12.691 -7.327 8.204) 16.794 5.246 ( -20.728 -11.968 -7.881) 25.199 6.612 ( -5.493 -3.171 -6.034) 8.754 6.785 ( -9.378 -5.414 0.396) 10.836 8.427 ( 35.407 20.442 -8.982) 41.859 12.634 ( 9.056 5.229 -1.153) 10.520 12.827 ( 24.972 14.418 15.289) 32.638 13.171 ( 17.675 10.205 -8.952) 22.286 14.536 ( 1.028 0.593 1.172) 1.668 16.147 ( -12.871 -7.431 -9.147) 17.451 16.738 ( -10.653 -6.150 9.687) 15.657======================= Grid point 977 (179/211) =======================q-point: (-0.13 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.888 ( -4.541 -2.622 21.995) 22.611 2.002 ( -1.935 -1.117 -6.902) 7.254 2.711 ( -5.084 -2.935 -13.315) 14.552 2.903 ( -4.687 -2.706 3.587) 6.493 4.042 ( -24.910 -14.382 9.949) 30.435 4.891 ( -9.802 -5.659 -12.131) 16.591 6.513 ( -3.115 -1.799 -2.764) 4.537 6.592 ( -6.754 -3.899 0.750) 7.834 9.556 ( 58.981 34.052 -3.234) 68.182 12.816 ( 6.191 3.574 -1.681) 7.344 13.243 ( 11.218 6.477 5.365) 14.020 13.710 ( 26.102 15.070 0.214) 30.140 14.564 ( 1.295 0.748 1.343) 2.010 15.588 ( -34.792 -20.087 -6.104) 40.636 16.482 ( -11.395 -6.579 2.769) 13.447======================= Grid point 978 (180/211) =======================q-point: (-0.07 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.840 ( 0.272 0.157 18.555) 18.557 1.957 ( -2.265 -1.308 0.324) 2.635 2.687 ( 3.694 2.133 -3.723) 5.661 2.831 ( -1.303 -0.752 -0.137) 1.511 3.440 ( -24.107 -13.918 10.743) 29.838 4.730 ( -4.402 -2.542 -14.477) 15.343 6.457 ( -1.708 -0.986 -0.597) 2.060 6.471 ( -3.382 -1.953 0.821) 3.991 11.146 ( 73.389 42.371 0.079) 84.742 12.924 ( 2.955 1.706 -1.758) 3.838 13.431 ( 5.102 2.946 1.440) 6.065 14.244 ( 5.202 3.004 7.056) 9.267 14.545 ( -41.212 -23.794 -8.359) 48.316 14.592 ( 0.989 0.571 1.210) 1.664 16.196 ( -11.990 -6.923 -0.113) 13.846======================= Grid point 980 (181/211) =======================q-point: ( 0.07 0.07 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.785 ( -3.757 0.464 16.675) 17.099 2.110 ( 11.100 4.748 1.634) 12.183 2.541 ( -10.494 3.312 -1.187) 11.068 2.943 ( 6.014 2.808 -5.002) 8.311 3.900 ( 17.155 27.152 9.909) 33.611 4.817 ( 2.559 6.563 -12.096) 13.998 6.484 ( 1.086 2.393 -1.666) 3.112 6.564 ( 4.113 6.361 0.178) 7.577 9.931 ( -38.571 -64.385 -0.466) 75.056 12.852 ( -3.066 -4.990 -1.486) 6.042 13.313 ( -4.714 -8.833 3.120) 10.487 13.878 ( -15.756 -26.775 2.456) 31.164 14.551 ( -0.575 -1.562 0.854) 1.871 15.337 ( 20.801 41.732 -2.023) 46.673 16.445 ( 11.002 11.857 -3.170) 16.483======================= Grid point 981 (182/211) =======================q-point: ( 0.13 0.07 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.758 ( 0.419 1.019 13.493) 13.538 2.409 ( 12.412 7.099 14.228) 20.172 2.428 ( -6.989 9.371 -10.688) 15.839 3.087 ( 6.054 4.937 -6.374) 10.083 4.514 ( 19.485 23.588 6.154) 31.208 4.949 ( 6.872 5.131 -6.061) 10.502 6.553 ( 3.933 2.891 -4.942) 6.946 6.738 ( 6.216 9.147 -0.146) 11.061 8.695 ( -36.966 -39.646 -0.157) 54.206 12.713 ( -6.008 -6.508 -1.271) 8.948 13.074 ( -10.441 -14.126 10.497) 20.463 13.274 ( -20.843 -21.556 -4.510) 30.322 14.529 ( 0.266 -2.148 0.781) 2.301 15.947 ( 10.525 21.352 3.808) 24.108 16.775 ( 14.212 6.909 -9.374) 18.374======================= Grid point 982 (183/211) =======================q-point: ( 0.20 0.07 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.827 ( 5.161 2.705 10.050) 11.617 2.390 ( -7.886 13.844 5.923) 16.998 2.754 ( 15.042 5.881 0.048) 16.151 3.266 ( 6.823 7.654 -5.940) 11.850 4.848 ( -1.900 10.853 -5.758) 12.431 5.335 ( 27.435 8.908 7.334) 29.762 6.684 ( 6.140 4.303 -8.386) 11.249 6.956 ( 6.844 9.826 0.130) 11.975 7.903 ( -19.041 -14.282 2.875) 23.975 12.487 ( -12.057 -14.477 3.250) 19.118 12.578 ( -17.994 -15.969 4.613) 24.496 12.839 ( -13.310 -11.707 -4.495) 18.286 14.518 ( 0.235 -0.739 0.790) 1.107 16.178 ( -0.397 8.895 5.635) 10.537 17.054 ( 11.577 1.805 -11.065) 16.116======================= Grid point 983 (184/211) =======================q-point: ( 0.27 0.07 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.986 ( 7.585 5.367 7.649) 12.035 2.418 ( -5.839 14.687 6.652) 17.148 3.046 ( 12.392 3.578 -0.869) 12.927 3.472 ( 5.944 9.323 -5.635) 12.410 4.834 ( -6.652 4.323 -5.044) 9.401 5.915 ( 28.180 4.552 6.797) 29.344 6.830 ( 4.552 5.605 -2.717) 7.714 7.185 ( 8.502 9.609 -0.097) 12.830 7.746 ( 2.503 7.993 2.680) 8.794 11.950 ( -18.442 -20.393 2.617) 27.620 12.285 ( -10.329 -6.886 -1.783) 12.541 12.463 ( -15.272 -12.858 -0.929) 19.986 14.522 ( -0.084 1.265 0.629) 1.415 16.167 ( -5.972 2.416 4.209) 7.696 17.215 ( 6.857 -2.001 -8.809) 11.341======================= Grid point 984 (185/211) =======================q-point: ( 0.33 0.07 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.185 ( 6.550 7.867 5.462) 11.603 2.469 ( -4.167 11.962 5.018) 13.624 3.270 ( 8.623 3.647 -2.683) 9.739 3.649 ( 3.644 8.168 -5.550) 10.526 4.738 ( -6.747 1.638 -2.510) 7.383 6.398 ( 24.623 -2.472 4.467) 25.147 6.988 ( 5.465 8.095 6.800) 11.901 7.444 ( 7.035 11.898 -0.623) 13.837 8.023 ( 12.295 15.058 0.437) 19.445 11.496 ( -11.473 -14.616 -3.919) 18.990 12.009 ( -14.931 -13.072 1.295) 19.887 12.065 ( -11.656 -7.120 -1.542) 13.745 14.538 ( -0.782 3.094 0.228) 3.199 16.056 ( -7.031 0.058 2.155) 7.354 17.269 ( 3.204 -4.144 -5.351) 7.488======================= Grid point 985 (186/211) =======================q-point: ( 0.40 0.07 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.360 ( 2.713 9.451 2.529) 10.153 2.507 ( -3.172 7.731 2.218) 8.646 3.423 ( 3.820 4.396 -4.274) 7.224 3.761 ( 0.954 5.349 -4.854) 7.286 4.653 ( -4.027 1.216 -0.920) 4.306 6.723 ( 18.384 -9.429 2.894) 20.862 7.165 ( 4.298 7.916 7.260) 11.569 7.643 ( 1.245 11.495 0.390) 11.568 8.398 ( 11.021 13.517 0.936) 17.466 11.278 ( -0.044 -6.711 -9.474) 11.610 11.550 ( -17.611 -14.764 3.932) 23.315 11.876 ( -5.426 -3.292 -0.492) 6.366 14.554 ( -1.736 4.206 -0.161) 4.553 15.948 ( -4.791 0.581 0.290) 4.835 17.260 ( 1.434 -4.916 -1.754) 5.413======================= Grid point 986 (187/211) =======================q-point: ( 0.47 0.07 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.460 ( -3.430 9.966 -0.778) 10.569 2.518 ( -1.456 3.574 -0.505) 3.892 3.489 ( -1.089 3.694 -5.036) 6.340 3.787 ( -2.408 2.185 -3.372) 4.684 4.629 ( -0.814 2.469 -1.620) 3.063 6.842 ( 9.501 -15.933 2.190) 18.680 7.279 ( 0.349 5.418 1.658) 5.677 7.712 ( -5.015 8.309 1.056) 9.762 8.613 ( -0.314 6.819 -1.482) 6.985 11.142 ( -11.189 -10.598 6.701) 16.805 11.367 ( 12.488 0.907 -8.698) 15.245 11.807 ( -0.108 -0.286 0.268) 0.407 14.560 ( -2.532 4.325 -0.267) 5.019 15.914 ( -0.754 2.761 -1.344) 3.162 17.230 ( 1.024 -4.883 1.659) 5.258======================= Grid point 988 (188/211) =======================q-point: (-0.47 0.07 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.432 ( -6.395 3.343 -4.164) 8.331 2.538 ( -2.813 6.056 -2.585) 7.160 3.464 ( -4.538 1.459 -5.901) 7.585 3.721 ( -6.072 -0.189 -1.417) 6.238 4.666 ( 0.625 4.408 -2.846) 5.284 6.738 ( 0.109 -20.455 1.079) 20.484 7.272 ( -5.389 1.506 -3.977) 6.865 7.637 ( -10.211 3.807 0.790) 10.926 8.501 ( -14.639 -1.378 -8.522) 16.995 11.008 ( 4.610 -1.734 14.733) 15.534 11.700 ( 19.771 5.433 -8.461) 22.181 11.866 ( 5.146 2.749 0.513) 5.857 14.553 ( -2.738 3.524 -0.070) 4.463 15.979 ( 3.218 5.324 -3.000) 6.906 17.196 ( 0.578 -4.858 4.933) 6.947======================= Grid point 989 (189/211) =======================q-point: (-0.40 0.07 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.318 ( -6.907 -2.143 -7.552) 10.456 2.527 ( -6.086 7.096 -3.142) 9.862 3.365 ( -6.270 -1.841 -7.943) 10.285 3.576 ( -9.162 -1.102 0.638) 9.250 4.726 ( -0.272 6.070 -2.179) 6.455 6.440 ( -8.690 -22.231 -0.001) 23.869 7.124 ( -10.153 -2.415 -7.346) 12.763 7.443 ( -12.878 -0.513 -0.831) 12.915 8.151 ( -18.412 -3.944 -12.008) 22.332 11.262 ( 19.976 6.414 17.422) 27.271 12.035 ( 9.019 4.963 0.225) 10.297 12.130 ( 21.066 6.025 -7.256) 23.081 14.538 ( -2.209 2.154 0.277) 3.097 16.122 ( 5.090 7.103 -4.938) 10.037 17.141 ( -1.161 -5.378 7.995) 9.705======================= Grid point 990 (190/211) =======================q-point: (-0.33 0.07 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.152 ( -6.309 -6.849 -8.827) 12.831 2.464 ( -9.737 7.939 -1.558) 12.660 3.203 ( -7.640 -6.013 -10.152) 14.057 3.384 ( -10.941 -1.037 1.467) 11.087 4.765 ( -3.481 7.180 0.880) 8.028 5.989 ( -16.245 -21.624 -0.747) 27.056 6.895 ( -10.721 -4.349 -9.673) 15.080 7.198 ( -12.581 -2.015 -1.345) 12.812 7.883 ( -5.994 -0.725 -11.356) 12.861 11.792 ( 28.789 9.971 16.340) 34.572 12.270 ( 10.796 5.826 -0.244) 12.270 12.548 ( 19.470 4.736 -7.180) 21.286 14.522 ( -1.069 0.642 0.667) 1.414 16.274 ( 2.770 6.945 -7.145) 10.342 17.034 ( -4.548 -6.072 10.174) 12.691======================= Grid point 991 (191/211) =======================q-point: (-0.27 0.07 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.971 ( -4.160 -9.217 -4.042) 10.890 2.350 ( -12.432 8.847 1.377) 15.320 2.967 ( -9.192 -10.349 -9.666) 16.882 3.186 ( -10.163 0.002 -0.840) 10.198 4.723 ( -10.851 6.976 5.437) 13.999 5.451 ( -19.387 -18.901 -4.038) 27.375 6.685 ( -7.706 -3.701 -8.435) 12.009 6.960 ( -12.715 -0.987 -0.253) 12.756 8.022 ( 21.300 4.592 -9.455) 23.752 12.427 ( 27.946 7.738 12.882) 31.730 12.532 ( 13.884 7.224 1.676) 15.740 12.918 ( 18.162 3.017 -8.303) 20.196 14.516 ( 0.387 -0.574 1.018) 1.232 16.308 ( -6.596 2.741 -7.887) 10.641 16.859 ( -8.417 -4.597 9.092) 13.215======================= Grid point 992 (192/211) =======================q-point: (-0.20 0.07 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.835 ( -1.105 -7.454 7.817) 10.858 2.220 ( -12.151 8.982 2.304) 15.285 2.702 ( -6.047 -12.507 -6.913) 15.517 3.034 ( -8.079 1.946 -3.314) 8.946 4.443 ( -26.573 0.997 9.831) 28.351 5.014 ( -11.481 -8.897 -9.943) 17.602 6.552 ( -4.217 -1.874 -4.803) 6.660 6.735 ( -11.274 -0.494 0.199) 11.287 8.742 ( 51.538 7.836 -4.963) 52.366 12.711 ( 8.928 2.142 -1.064) 9.243 13.036 ( 20.296 5.895 11.688) 24.152 13.316 ( 26.516 3.171 -6.051) 27.382 14.525 ( 1.607 -1.033 1.151) 2.230 16.025 ( -24.970 -4.917 -3.827) 25.735 16.664 ( -11.399 0.568 1.607) 11.526======================= Grid point 997 (193/211) =======================q-point: ( 0.13 0.13 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.833 ( -0.480 6.730 2.600) 7.231 2.546 ( 14.991 6.030 3.156) 16.463 2.700 ( -8.268 15.753 -0.785) 17.809 3.218 ( 7.370 7.875 -6.111) 12.397 4.955 ( 22.792 10.935 8.284) 26.602 5.091 ( -7.013 15.931 -6.628) 18.625 6.646 ( 3.924 6.626 -8.320) 11.337 6.952 ( 6.141 10.915 -0.107) 12.525 8.042 ( -16.015 -21.436 -3.295) 26.960 12.509 ( -9.137 -18.186 6.123) 21.253 12.640 ( -9.769 -20.394 6.169) 23.439 12.923 ( -11.239 -14.898 -7.520) 20.120 14.506 ( 0.138 0.055 0.998) 1.009 16.295 ( 1.128 11.555 1.613) 11.721 16.872 ( 9.385 3.159 -3.945) 10.659======================= Grid point 998 (194/211) =======================q-point: ( 0.20 0.13 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.957 ( 4.429 9.876 1.667) 10.951 2.711 ( -7.276 13.723 -3.533) 15.929 2.865 ( 12.491 7.686 9.420) 17.431 3.450 ( 7.868 9.622 -7.056) 14.293 5.063 ( -9.610 9.010 -4.917) 14.061 5.466 ( 24.306 4.470 6.187) 25.476 6.815 ( 5.304 8.700 -6.980) 12.351 7.158 ( 6.053 10.094 -0.630) 11.786 7.814 ( -0.986 5.647 -0.296) 5.740 12.005 ( -15.114 -26.544 8.305) 31.655 12.373 ( -8.147 -9.215 -1.507) 12.392 12.564 ( -12.437 -15.133 -3.990) 19.990 14.529 ( 1.116 1.929 0.872) 2.393 16.323 ( -6.164 4.634 3.785) 8.590 17.041 ( 8.781 -2.529 -6.222) 11.055======================= Grid point 999 (195/211) =======================q-point: ( 0.27 0.13 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.170 ( 6.312 11.888 2.615) 13.711 2.714 ( -6.998 11.787 -1.253) 13.765 3.154 ( 10.320 8.948 7.624) 15.642 3.667 ( 5.296 9.204 -8.388) 13.533 4.943 ( -11.822 5.888 -2.883) 13.518 5.903 ( 24.926 -4.781 3.349) 25.600 7.000 ( 4.563 10.976 3.114) 12.288 7.424 ( 9.563 13.425 -3.139) 16.779 8.018 ( 7.853 17.284 -0.004) 18.984 11.513 ( -11.472 -21.458 2.404) 24.451 12.114 ( -11.482 -11.627 0.006) 16.341 12.180 ( -11.986 -12.729 -3.413) 17.814 14.579 ( 0.778 4.261 0.562) 4.368 16.213 ( -8.907 1.813 3.065) 9.592 17.127 ( 6.119 -6.130 -5.040) 10.021======================= Grid point 1000 (196/211) =======================q-point: ( 0.33 0.13 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.396 ( 4.906 11.577 2.331) 12.788 2.705 ( -6.478 9.724 -0.944) 11.723 3.404 ( 6.196 10.250 6.703) 13.725 3.818 ( 1.433 8.429 -10.382) 13.450 4.793 ( -9.630 3.442 -0.723) 10.253 6.240 ( 22.208 -11.931 1.581) 25.260 7.197 ( 3.742 11.888 7.312) 14.449 7.705 ( 5.846 12.231 -1.630) 13.654 8.380 ( 10.059 19.406 0.515) 21.864 11.195 ( -2.902 -14.121 -3.500) 14.835 11.687 ( -16.388 -17.277 0.074) 23.813 11.942 ( -6.777 -5.692 -1.433) 8.965 14.635 ( -0.731 6.126 0.140) 6.171 16.077 ( -7.906 2.069 1.558) 8.320 17.142 ( 4.066 -7.957 -2.532) 9.287======================= Grid point 1001 (197/211) =======================q-point: ( 0.40 0.13 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.563 ( 1.576 8.859 0.480) 9.011 2.682 ( -6.644 8.721 -1.508) 11.067 3.566 ( 0.274 9.418 7.177) 11.844 3.886 ( -3.322 7.596 -12.044) 14.621 4.698 ( -4.189 3.076 -0.495) 5.220 6.428 ( 16.097 -18.399 1.142) 24.473 7.352 ( 0.508 9.950 4.475) 10.922 7.855 ( -0.857 8.073 0.875) 8.165 8.699 ( 3.437 15.526 0.371) 15.906 11.145 ( 8.764 -6.409 -4.762) 11.856 11.236 ( -13.800 -14.992 0.148) 20.377 11.816 ( -2.353 -2.600 -0.425) 3.532 14.671 ( -2.825 6.692 -0.057) 7.264 15.996 ( -4.457 4.155 -0.067) 6.093 17.122 ( 3.369 -8.409 0.281) 9.064======================= Grid point 1002 (198/211) =======================q-point: (-0.53 0.13 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.588 ( -5.989 3.189 -0.898) 6.844 2.686 ( -3.714 10.192 -3.748) 11.477 3.598 ( -5.682 6.375 7.303) 11.236 3.853 ( -7.296 4.800 -11.042) 14.078 4.714 ( 0.294 6.167 -2.439) 6.638 6.429 ( 8.226 -23.405 0.981) 24.828 7.401 ( -4.636 6.152 -0.726) 7.738 7.842 ( -7.346 3.750 2.111) 8.514 8.757 ( -10.723 6.883 -4.849) 13.634 10.936 ( -2.730 -8.892 10.217) 13.817 11.383 ( 18.953 0.693 -8.952) 20.973 11.811 ( 3.006 0.570 0.038) 3.060 14.669 ( -4.476 5.683 0.110) 7.235 16.011 ( -0.036 6.691 -1.738) 6.913 17.096 ( 3.195 -8.038 3.015) 9.160======================= Grid point 1003 (199/211) =======================q-point: (-0.47 0.13 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.465 ( -9.620 0.364 -3.575) 10.269 2.711 ( -4.619 8.750 -4.596) 10.910 3.501 ( -9.590 1.518 4.332) 10.632 3.741 ( -9.012 2.259 -7.173) 11.737 4.811 ( 0.510 10.134 -3.144) 10.623 6.253 ( 0.721 -25.578 0.033) 25.588 7.305 ( -10.460 1.342 -3.614) 11.148 7.681 ( -12.836 0.484 0.296) 12.849 8.486 ( -21.118 -0.407 -9.481) 23.152 10.993 ( 13.649 0.406 14.411) 19.853 11.783 ( 22.749 2.682 -7.162) 24.000 11.928 ( 7.705 3.015 -0.024) 8.274 14.632 ( -4.877 3.638 0.426) 6.099 16.124 ( 3.610 8.342 -3.417) 9.710 17.066 ( 2.154 -7.340 5.437) 9.385======================= Grid point 1004 (200/211) =======================q-point: (-0.40 0.13 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.262 ( -11.258 -3.077 -5.980) 13.114 2.701 ( -6.572 8.519 -3.592) 11.344 3.300 ( -10.746 -5.023 0.862) 11.893 3.586 ( -10.823 1.897 -4.129) 11.738 4.921 ( -1.860 12.851 -1.267) 13.047 5.945 ( -6.308 -24.434 -0.950) 25.253 7.080 ( -13.397 -1.977 -5.009) 14.439 7.420 ( -14.810 -1.456 -3.028) 15.187 8.101 ( -18.613 -1.552 -8.398) 20.479 11.382 ( 25.358 5.150 14.276) 29.552 12.130 ( 10.680 3.838 -0.227) 11.352 12.211 ( 22.087 2.022 -6.325) 23.064 14.578 ( -4.003 1.462 0.714) 4.320 16.287 ( 4.542 7.700 -4.712) 10.106 17.015 ( -0.424 -5.818 6.711) 8.892======================= Grid point 1005 (201/211) =======================q-point: (-0.33 0.13 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.024 ( -9.981 -5.150 -4.881) 12.246 2.648 ( -9.704 9.259 -0.860) 13.440 3.024 ( -10.671 -11.559 -0.000) 15.731 3.400 ( -12.156 2.220 -4.602) 13.186 4.994 ( -6.081 14.388 1.693) 15.711 5.536 ( -13.455 -20.542 -1.036) 24.578 6.830 ( -11.675 -1.892 -8.559) 14.599 7.168 ( -11.789 -1.041 -1.659) 11.951 7.868 ( -3.417 -1.430 -6.003) 7.053 11.949 ( 31.225 5.250 13.021) 34.236 12.367 ( 11.739 2.987 -0.910) 12.147 12.596 ( 19.894 0.192 -6.114) 20.813 14.528 ( -2.244 0.046 0.942) 2.434 16.396 ( 0.263 2.396 -3.555) 4.295 16.938 ( -3.838 -0.845 4.143) 5.710======================= Grid point 1013 (202/211) =======================q-point: ( 0.20 0.20 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.203 ( 4.727 13.119 -1.696) 14.047 2.830 ( 3.687 1.672 -9.674) 10.487 3.167 ( 2.889 17.512 14.404) 22.858 3.638 ( 7.921 8.558 -8.456) 14.404 5.159 ( 1.770 -0.456 -1.451) 2.333 5.577 ( 1.701 7.501 0.259) 7.696 7.039 ( 5.068 12.876 -1.254) 13.894 7.403 ( 8.050 13.775 -4.049) 16.460 8.065 ( 7.319 17.068 -3.449) 18.888 11.469 ( -10.488 -24.834 8.880) 28.382 12.168 ( -7.209 -11.314 -0.165) 13.417 12.224 ( -10.611 -17.292 -5.353) 20.982 14.593 ( 2.449 4.130 0.809) 4.869 16.353 ( -4.274 -1.710 0.264) 4.611 16.980 ( 2.875 -2.745 -0.199) 3.979======================= Grid point 1014 (203/211) =======================q-point: ( 0.27 0.20 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.429 ( 5.256 12.255 1.091) 13.380 2.858 ( -2.085 3.233 -8.498) 9.328 3.433 ( 5.805 16.270 17.518) 24.603 3.850 ( 5.780 9.272 -13.001) 16.982 5.058 ( -12.977 4.878 -0.674) 13.880 5.755 ( 16.837 -8.943 -0.636) 19.075 7.263 ( 4.233 13.872 4.945) 15.324 7.697 ( 8.367 12.088 -3.387) 15.086 8.423 ( 9.575 21.866 -1.989) 23.953 11.101 ( -5.379 -18.066 3.256) 19.129 11.776 ( -14.460 -18.998 -2.539) 24.010 11.985 ( -5.850 -8.178 -1.793) 10.214 14.688 ( 1.987 6.011 0.469) 6.348 16.241 ( -7.088 1.092 1.475) 7.321 16.982 ( 3.408 -7.652 -1.272) 8.473======================= Grid point 1015 (204/211) =======================q-point: ( 0.33 0.20 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.617 ( 2.982 9.279 0.920) 9.790 2.842 ( -3.539 3.804 -5.787) 7.777 3.656 ( 2.236 11.585 17.925) 21.460 4.039 ( 0.979 15.206 -16.506) 22.464 4.868 ( -11.852 3.662 0.439) 12.413 5.931 ( 17.585 -18.049 -0.915) 25.216 7.454 ( 1.474 12.686 5.472) 13.894 7.902 ( 3.577 6.295 -0.483) 7.256 8.804 ( 6.420 21.461 -0.011) 22.401 10.938 ( 4.160 -10.599 -1.921) 11.547 11.319 ( -14.541 -18.177 -2.097) 23.372 11.831 ( -3.545 -4.989 -0.967) 6.196 14.772 ( -0.295 6.706 0.139) 6.714 16.147 ( -6.538 5.012 1.038) 8.303 16.953 ( 4.012 -10.335 -0.232) 11.089======================= Grid point 1016 (205/211) =======================q-point: ( 0.40 0.20 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.703 ( -2.335 4.921 -0.161) 5.449 2.824 ( -2.578 4.655 -5.249) 7.475 3.743 ( -2.347 6.032 17.153) 18.333 4.131 ( -11.309 16.747 -16.010) 25.781 4.780 ( -1.492 5.287 -1.064) 5.596 5.991 ( 13.267 -23.737 -0.223) 27.194 7.555 ( -3.407 9.490 2.232) 10.327 7.954 ( -2.020 1.562 2.205) 3.374 9.013 ( -5.531 14.290 -1.424) 15.389 10.912 ( -6.137 -13.186 6.637) 15.987 11.067 ( 13.271 -3.745 -9.926) 16.991 11.770 ( 0.863 -1.768 -0.489) 2.027 14.804 ( -3.425 5.743 0.156) 6.689 16.121 ( -3.823 7.986 -0.233) 8.857 16.924 ( 5.065 -10.551 1.605) 11.813======================= Grid point 1018 (206/211) =======================q-point: (-0.53 0.20 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.636 ( -8.082 1.367 -0.304) 8.202 2.841 ( -1.837 4.796 -7.153) 8.806 3.699 ( -7.969 2.636 18.538) 20.350 3.995 ( -15.759 7.878 -15.848) 23.697 4.901 ( 2.688 12.343 -3.216) 13.035 5.921 ( 7.209 -24.864 -0.031) 25.888 7.511 ( -9.503 3.916 -0.306) 10.282 7.874 ( -7.765 0.129 2.027) 8.026 8.871 ( -19.862 3.551 -6.052) 21.065 10.802 ( 5.754 -3.585 9.233) 11.455 11.391 ( 22.449 -0.091 -7.081) 23.539 11.826 ( 5.776 0.705 -0.438) 5.835 14.769 ( -5.732 3.645 0.428) 6.806 16.173 ( 0.077 8.078 -1.625) 8.241 16.920 ( 5.219 -8.234 3.250) 10.276======================= Grid point 1019 (207/211) =======================q-point: (-0.47 0.20 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.457 ( -12.088 -1.013 -1.263) 12.196 2.847 ( -2.582 3.993 -8.560) 9.792 3.497 ( -14.760 -2.115 16.175) 21.999 3.806 ( -11.505 3.412 -12.673) 17.453 5.070 ( 0.805 12.887 -2.099) 13.081 5.757 ( 0.700 -19.538 -0.959) 19.574 7.311 ( -13.866 -1.057 0.311) 13.910 7.680 ( -14.095 0.157 -2.123) 14.255 8.469 ( -23.780 -1.527 -6.385) 24.669 11.026 ( 18.550 2.743 9.963) 21.235 11.809 ( 23.760 -0.166 -4.977) 24.276 11.978 ( 9.656 1.625 -1.084) 9.852 14.686 ( -6.166 1.435 0.660) 6.365 16.274 ( 3.491 4.308 -1.950) 5.877 16.938 ( 3.556 -3.340 3.295) 5.886======================= Grid point 1030 (208/211) =======================q-point: ( 0.27 0.27 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.644 ( 4.248 8.410 0.525) 9.437 2.889 ( 0.269 0.308 -8.177) 8.187 3.710 ( 3.721 8.940 19.845) 22.081 4.101 ( 10.829 16.066 -14.733) 24.340 5.107 ( -3.196 -1.565 -0.517) 3.596 5.573 ( -2.927 -7.485 -2.306) 8.361 7.534 ( 4.617 11.833 3.469) 13.167 7.882 ( 4.581 5.669 -0.243) 7.292 8.886 ( 10.252 21.876 -3.217) 24.373 10.803 ( -1.649 -10.195 4.018) 11.082 11.374 ( -13.330 -19.632 -4.673) 24.186 11.835 ( -3.381 -6.177 -0.929) 7.103 14.809 ( 3.171 5.300 0.380) 6.188 16.266 ( -0.410 1.443 0.144) 1.507 16.828 ( -2.540 -6.979 1.278) 7.536======================= Grid point 1031 (209/211) =======================q-point: ( 0.33 0.27 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.768 ( 1.233 5.553 -0.806) 5.745 2.878 ( -1.235 0.047 -5.662) 5.795 3.809 ( 0.384 3.963 15.434) 15.939 4.466 ( 3.310 24.813 -10.591) 27.181 4.934 ( -13.410 2.584 0.367) 13.662 5.507 ( 11.856 -23.138 -2.836) 26.153 7.698 ( 0.018 10.671 3.653) 11.279 7.955 ( 1.340 -0.990 1.580) 2.296 9.216 ( 2.143 16.988 -0.237) 17.124 10.772 ( 6.570 -5.215 -0.545) 8.406 10.973 ( -9.648 -14.600 -4.370) 18.038 11.746 ( -0.985 -3.010 -0.745) 3.254 14.889 ( -0.033 4.279 0.167) 4.282 16.287 ( -3.471 8.631 0.792) 9.336 16.727 ( 2.661 -11.544 0.992) 11.889======================= Grid point 1032 (210/211) =======================q-point: (-0.60 0.27 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 1013Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.769 ( -5.170 1.585 -0.792) 5.465 2.879 ( 0.604 1.048 -5.997) 6.118 3.813 ( -3.086 1.356 15.292) 15.659 4.452 ( -23.606 10.199 -9.095) 27.276 4.959 ( 5.398 12.697 -2.292) 13.986 5.495 ( 13.463 -22.190 -1.735) 26.013 7.713 ( -7.949 4.646 2.155) 9.456 7.944 ( -0.644 -1.256 2.635) 2.989 9.232 ( -14.151 5.645 -1.669) 15.327 10.721 ( -1.022 -4.069 2.906) 5.103 11.009 ( 18.173 -2.225 -6.404) 19.396 11.746 ( 3.009 -0.602 -0.670) 3.141 14.888 ( -3.762 2.210 0.237) 4.369 16.294 ( -5.111 7.089 0.049) 8.740 16.719 ( 7.929 -7.781 1.815) 11.257======================= Grid point 1046 (211/211) =======================q-point: ( 0.33 0.33 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 Number of triplets: 347Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.851 ( -1.196 -2.391 -3.302) 4.249 2.851 ( 1.196 2.391 -3.302) 4.249 3.846 ( -0.000 -0.000 13.408) 13.408 4.967 ( -2.179 -4.359 -0.470) 4.896 4.967 ( 2.179 4.359 -0.470) 4.896 5.023 ( -0.000 0.000 -9.629) 9.629 7.875 ( -2.828 -5.655 2.820) 6.923 7.875 ( 2.828 5.655 2.820) 6.923 9.409 ( -0.000 -0.000 0.588) 0.588 10.762 ( -2.539 -5.077 -3.099) 6.468 10.762 ( 2.539 5.077 -3.099) 6.468 11.715 ( -0.000 -0.000 -0.717) 0.717 14.935 ( -0.000 -0.000 0.148) 0.148 16.492 ( -4.900 -9.800 1.037) 11.006 16.492 ( 4.900 9.800 1.037) 11.006=================== 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 3/30375 10.0 436.018 436.018 816.648 -0.000 0.000 0.000 3/30375 20.0 167.900 167.900 236.061 0.000 -0.000 0.000 3/30375 30.0 84.454 84.454 104.697 0.000 -0.000 0.000 3/30375 40.0 53.767 53.767 62.899 0.000 -0.000 0.000 3/30375 50.0 38.898 38.898 44.006 0.000 -0.000 0.000 3/30375 60.0 30.312 30.312 33.520 0.000 -0.000 0.000 3/30375 70.0 24.787 24.787 26.941 0.000 -0.000 0.000 3/30375 80.0 20.968 20.968 22.471 0.000 -0.000 0.000 3/30375 90.0 18.188 18.188 19.259 0.000 -0.000 0.000 3/30375 100.0 16.082 16.082 16.852 0.000 -0.000 0.000 3/30375 110.0 14.435 14.435 14.985 0.000 -0.000 0.000 3/30375 120.0 13.112 13.112 13.499 0.000 -0.000 0.000 3/30375 130.0 12.025 12.025 12.288 0.000 -0.000 0.000 3/30375 140.0 11.116 11.116 11.283 0.000 -0.000 0.000 3/30375 150.0 10.344 10.344 10.436 0.000 -0.000 0.000 3/30375 160.0 9.678 9.678 9.712 0.000 -0.000 0.000 3/30375 170.0 9.098 9.098 9.085 0.000 -0.000 0.000 3/30375 180.0 8.588 8.588 8.538 0.000 -0.000 0.000 3/30375 190.0 8.135 8.135 8.055 0.000 -0.000 0.000 3/30375 200.0 7.729 7.729 7.626 0.000 -0.000 0.000 3/30375 210.0 7.364 7.364 7.242 0.000 -0.000 0.000 3/30375 220.0 7.033 7.033 6.896 0.000 -0.000 0.000 3/30375 230.0 6.731 6.731 6.583 0.000 -0.000 0.000 3/30375 240.0 6.455 6.455 6.298 0.000 -0.000 0.000 3/30375 250.0 6.202 6.202 6.038 0.000 -0.000 0.000 3/30375 260.0 5.968 5.968 5.798 0.000 -0.000 0.000 3/30375 270.0 5.752 5.752 5.578 0.000 -0.000 0.000 3/30375 280.0 5.550 5.550 5.374 0.000 -0.000 0.000 3/30375 290.0 5.363 5.363 5.184 0.000 -0.000 0.000 3/30375 300.0 5.188 5.188 5.008 0.000 -0.000 0.000 3/30375 310.0 5.025 5.025 4.844 0.000 -0.000 0.000 3/30375 320.0 4.871 4.871 4.690 0.000 -0.000 0.000 3/30375 330.0 4.727 4.727 4.546 0.000 -0.000 0.000 3/30375 340.0 4.591 4.591 4.411 0.000 -0.000 0.000 3/30375 350.0 4.462 4.462 4.284 0.000 -0.000 0.000 3/30375 360.0 4.341 4.341 4.164 0.000 -0.000 0.000 3/30375 370.0 4.226 4.226 4.050 0.000 -0.000 0.000 3/30375 380.0 4.117 4.117 3.943 0.000 -0.000 0.000 3/30375 390.0 4.014 4.014 3.841 0.000 -0.000 0.000 3/30375 400.0 3.915 3.915 3.744 0.000 -0.000 0.000 3/30375 410.0 3.822 3.822 3.653 0.000 -0.000 0.000 3/30375 420.0 3.733 3.733 3.565 0.000 -0.000 0.000 3/30375 430.0 3.647 3.647 3.482 -0.000 -0.000 0.000 3/30375 440.0 3.566 3.566 3.403 -0.000 -0.000 0.000 3/30375 450.0 3.488 3.488 3.327 -0.000 -0.000 0.000 3/30375 460.0 3.414 3.414 3.254 -0.000 -0.000 0.000 3/30375 470.0 3.342 3.342 3.185 -0.000 -0.000 0.000 3/30375 480.0 3.274 3.274 3.118 -0.000 -0.000 0.000 3/30375 490.0 3.208 3.208 3.055 -0.000 -0.000 0.000 3/30375 500.0 3.145 3.145 2.994 -0.000 -0.000 0.000 3/30375 510.0 3.084 3.084 2.935 -0.000 -0.000 0.000 3/30375 520.0 3.026 3.026 2.878 -0.000 -0.000 0.000 3/30375 530.0 2.970 2.970 2.824 -0.000 -0.000 0.000 3/30375 540.0 2.915 2.915 2.772 -0.000 -0.000 0.000 3/30375 550.0 2.863 2.863 2.721 -0.000 -0.000 0.000 3/30375 560.0 2.813 2.813 2.673 -0.000 -0.000 0.000 3/30375 570.0 2.764 2.764 2.626 -0.000 -0.000 0.000 3/30375 580.0 2.717 2.717 2.581 -0.000 -0.000 0.000 3/30375 590.0 2.672 2.672 2.537 -0.000 -0.000 0.000 3/30375 600.0 2.628 2.628 2.495 -0.000 -0.000 0.000 3/30375 610.0 2.585 2.585 2.454 -0.000 -0.000 0.000 3/30375 620.0 2.544 2.544 2.414 -0.000 -0.000 0.000 3/30375 630.0 2.504 2.504 2.376 -0.000 -0.000 0.000 3/30375 640.0 2.465 2.465 2.339 -0.000 -0.000 0.000 3/30375 650.0 2.428 2.428 2.303 -0.000 -0.000 0.000 3/30375 660.0 2.392 2.392 2.268 -0.000 -0.000 0.000 3/30375 670.0 2.356 2.356 2.234 -0.000 -0.000 0.000 3/30375 680.0 2.322 2.322 2.201 -0.000 -0.000 0.000 3/30375 690.0 2.289 2.289 2.169 -0.000 -0.000 0.000 3/30375 700.0 2.256 2.256 2.138 -0.000 -0.000 0.000 3/30375 710.0 2.225 2.225 2.108 -0.000 -0.000 0.000 3/30375 720.0 2.194 2.194 2.079 -0.000 -0.000 0.000 3/30375 730.0 2.165 2.165 2.051 -0.000 -0.000 0.000 3/30375 740.0 2.136 2.136 2.023 -0.000 -0.000 0.000 3/30375 750.0 2.107 2.107 1.996 -0.000 -0.000 0.000 3/30375 760.0 2.080 2.080 1.970 -0.000 -0.000 0.000 3/30375 770.0 2.053 2.053 1.944 -0.000 -0.000 0.000 3/30375 780.0 2.027 2.027 1.919 -0.000 -0.000 0.000 3/30375 790.0 2.002 2.002 1.895 -0.000 -0.000 0.000 3/30375 800.0 1.977 1.977 1.872 -0.000 -0.000 0.000 3/30375 810.0 1.953 1.953 1.848 -0.000 -0.000 0.000 3/30375 820.0 1.929 1.929 1.826 -0.000 -0.000 0.000 3/30375 830.0 1.906 1.906 1.804 -0.000 -0.000 0.000 3/30375 840.0 1.883 1.883 1.783 -0.000 -0.000 0.000 3/30375 850.0 1.861 1.861 1.762 -0.000 -0.000 0.000 3/30375 860.0 1.840 1.840 1.741 -0.000 -0.000 0.000 3/30375 870.0 1.819 1.819 1.721 -0.000 -0.000 0.000 3/30375 880.0 1.799 1.799 1.702 -0.000 -0.000 0.000 3/30375 890.0 1.778 1.778 1.683 -0.000 -0.000 0.000 3/30375 900.0 1.759 1.759 1.664 -0.000 -0.000 0.000 3/30375 910.0 1.740 1.740 1.646 -0.000 -0.000 0.000 3/30375 920.0 1.721 1.721 1.628 -0.000 -0.000 0.000 3/30375 930.0 1.703 1.703 1.610 -0.000 -0.000 0.000 3/30375 940.0 1.685 1.685 1.593 -0.000 -0.000 0.000 3/30375 950.0 1.667 1.667 1.576 -0.000 -0.000 0.000 3/30375 960.0 1.650 1.650 1.560 -0.000 -0.000 0.000 3/30375 970.0 1.633 1.633 1.544 -0.000 -0.000 0.000 3/30375 980.0 1.616 1.616 1.528 -0.000 -0.000 0.000 3/30375 990.0 1.600 1.600 1.513 -0.000 -0.000 0.000 3/30375 1000.0 1.584 1.584 1.498 -0.000 -0.000 0.000 3/30375Thermal conductivity related properties were written into "kappa-m15159.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 23:45:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|