# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/cf6d8a20-fd2d-4e90-9ebf-15617564b74c/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 Th2SeN2 / P-3m1 (164) / materials id 7768](https://mdr.nims.go.jp/datasets/f05cabb9-47d9-441c-b343-3fa9309e609a) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 22:32:04]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [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 4.005651571973555 0.000000000000000 0.000000000000000 b -2.002825785986778 3.468996020038169 0.000000000000000 c 0.000000000000000 0.000000000000000 7.104101430000000Atomic positions (fractional): *1 N 0.33333333333333 0.66666666666667 0.62693017566149 14.007 2 N 0.66666666666667 0.33333333333333 0.37306982433851 14.007 *3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 *4 Th 0.66666666666667 0.33333333333333 0.70489781231728 232.038 5 Th 0.33333333333333 0.66666666666667 0.29510218768272 232.038-------------------------------- unit cell ---------------------------------Lattice vectors: a 4.005651571973555 0.000000000000000 0.000000000000000 b -2.002825785986778 3.468996020038169 0.000000000000000 c 0.000000000000000 0.000000000000000 7.104101430000000Atomic positions (fractional): *1 N 0.33333333333333 0.66666666666667 0.62693017566149 14.007 > 1 2 N 0.66666666666667 0.33333333333333 0.37306982433851 14.007 > 2 *3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 3 *4 Th 0.66666666666667 0.33333333333333 0.70489781231728 232.038 > 4 5 Th 0.33333333333333 0.66666666666667 0.29510218768272 232.038 > 5-------------------------------- super cell --------------------------------Lattice vectors: a 12.016954715920665 0.000000000000000 0.000000000000000 b -6.008477357960334 10.406988060114507 0.000000000000000 c 0.000000000000000 0.000000000000000 14.208202860000000Atomic positions (fractional): *1 N 0.11111111111111 0.22222222222222 0.31346508783075 14.007 > 1 2 N 0.44444444444444 0.22222222222222 0.31346508783075 14.007 > 1 3 N 0.77777777777778 0.22222222222222 0.31346508783075 14.007 > 1 4 N 0.11111111111111 0.55555555555556 0.31346508783075 14.007 > 1 5 N 0.44444444444444 0.55555555555556 0.31346508783075 14.007 > 1 6 N 0.77777777777778 0.55555555555556 0.31346508783075 14.007 > 1 7 N 0.11111111111111 0.88888888888889 0.31346508783075 14.007 > 1 8 N 0.44444444444444 0.88888888888889 0.31346508783075 14.007 > 1 9 N 0.77777777777778 0.88888888888889 0.31346508783075 14.007 > 1 10 N 0.11111111111111 0.22222222222222 0.81346508783075 14.007 > 1 11 N 0.44444444444444 0.22222222222222 0.81346508783075 14.007 > 1 12 N 0.77777777777778 0.22222222222222 0.81346508783075 14.007 > 1 13 N 0.11111111111111 0.55555555555556 0.81346508783075 14.007 > 1 14 N 0.44444444444444 0.55555555555556 0.81346508783075 14.007 > 1 15 N 0.77777777777778 0.55555555555556 0.81346508783075 14.007 > 1 16 N 0.11111111111111 0.88888888888889 0.81346508783075 14.007 > 1 17 N 0.44444444444444 0.88888888888889 0.81346508783075 14.007 > 1 18 N 0.77777777777778 0.88888888888889 0.81346508783075 14.007 > 1 19 N 0.22222222222222 0.11111111111111 0.18653491216925 14.007 > 2 20 N 0.55555555555556 0.11111111111111 0.18653491216925 14.007 > 2 21 N 0.88888888888889 0.11111111111111 0.18653491216925 14.007 > 2 22 N 0.22222222222222 0.44444444444444 0.18653491216925 14.007 > 2 23 N 0.55555555555556 0.44444444444444 0.18653491216925 14.007 > 2 24 N 0.88888888888889 0.44444444444444 0.18653491216925 14.007 > 2 25 N 0.22222222222222 0.77777777777778 0.18653491216925 14.007 > 2 26 N 0.55555555555556 0.77777777777778 0.18653491216925 14.007 > 2 27 N 0.88888888888889 0.77777777777778 0.18653491216925 14.007 > 2 28 N 0.22222222222222 0.11111111111111 0.68653491216925 14.007 > 2 29 N 0.55555555555556 0.11111111111111 0.68653491216925 14.007 > 2 30 N 0.88888888888889 0.11111111111111 0.68653491216925 14.007 > 2 31 N 0.22222222222222 0.44444444444444 0.68653491216925 14.007 > 2 32 N 0.55555555555556 0.44444444444444 0.68653491216925 14.007 > 2 33 N 0.88888888888889 0.44444444444444 0.68653491216925 14.007 > 2 34 N 0.22222222222222 0.77777777777778 0.68653491216925 14.007 > 2 35 N 0.55555555555556 0.77777777777778 0.68653491216925 14.007 > 2 36 N 0.88888888888889 0.77777777777778 0.68653491216925 14.007 > 2 *37 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 3 38 Se 0.33333333333333 0.00000000000000 0.00000000000000 78.960 > 3 39 Se 0.66666666666667 0.00000000000000 0.00000000000000 78.960 > 3 40 Se 0.00000000000000 0.33333333333333 0.00000000000000 78.960 > 3 41 Se 0.33333333333333 0.33333333333333 0.00000000000000 78.960 > 3 42 Se 0.66666666666667 0.33333333333333 0.00000000000000 78.960 > 3 43 Se 0.00000000000000 0.66666666666667 0.00000000000000 78.960 > 3 44 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 3 45 Se 0.66666666666667 0.66666666666667 0.00000000000000 78.960 > 3 46 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 3 47 Se 0.33333333333333 0.00000000000000 0.50000000000000 78.960 > 3 48 Se 0.66666666666667 0.00000000000000 0.50000000000000 78.960 > 3 49 Se 0.00000000000000 0.33333333333333 0.50000000000000 78.960 > 3 50 Se 0.33333333333333 0.33333333333333 0.50000000000000 78.960 > 3 51 Se 0.66666666666667 0.33333333333333 0.50000000000000 78.960 > 3 52 Se 0.00000000000000 0.66666666666667 0.50000000000000 78.960 > 3 53 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 3 54 Se 0.66666666666667 0.66666666666667 0.50000000000000 78.960 > 3 *55 Th 0.22222222222222 0.11111111111111 0.35244890615864 232.038 > 4 56 Th 0.55555555555556 0.11111111111111 0.35244890615864 232.038 > 4 57 Th 0.88888888888889 0.11111111111111 0.35244890615864 232.038 > 4 58 Th 0.22222222222222 0.44444444444444 0.35244890615864 232.038 > 4 59 Th 0.55555555555556 0.44444444444444 0.35244890615864 232.038 > 4 60 Th 0.88888888888889 0.44444444444444 0.35244890615864 232.038 > 4 61 Th 0.22222222222222 0.77777777777778 0.35244890615864 232.038 > 4 62 Th 0.55555555555556 0.77777777777778 0.35244890615864 232.038 > 4 63 Th 0.88888888888889 0.77777777777778 0.35244890615864 232.038 > 4 64 Th 0.22222222222222 0.11111111111111 0.85244890615864 232.038 > 4 65 Th 0.55555555555556 0.11111111111111 0.85244890615864 232.038 > 4 66 Th 0.88888888888889 0.11111111111111 0.85244890615864 232.038 > 4 67 Th 0.22222222222222 0.44444444444444 0.85244890615864 232.038 > 4 68 Th 0.55555555555556 0.44444444444444 0.85244890615864 232.038 > 4 69 Th 0.88888888888889 0.44444444444444 0.85244890615864 232.038 > 4 70 Th 0.22222222222222 0.77777777777778 0.85244890615864 232.038 > 4 71 Th 0.55555555555556 0.77777777777778 0.85244890615864 232.038 > 4 72 Th 0.88888888888889 0.77777777777778 0.85244890615864 232.038 > 4 73 Th 0.11111111111111 0.22222222222222 0.14755109384136 232.038 > 5 74 Th 0.44444444444444 0.22222222222222 0.14755109384136 232.038 > 5 75 Th 0.77777777777778 0.22222222222222 0.14755109384136 232.038 > 5 76 Th 0.11111111111111 0.55555555555556 0.14755109384136 232.038 > 5 77 Th 0.44444444444444 0.55555555555556 0.14755109384136 232.038 > 5 78 Th 0.77777777777778 0.55555555555556 0.14755109384136 232.038 > 5 79 Th 0.11111111111111 0.88888888888889 0.14755109384136 232.038 > 5 80 Th 0.44444444444444 0.88888888888889 0.14755109384136 232.038 > 5 81 Th 0.77777777777778 0.88888888888889 0.14755109384136 232.038 > 5 82 Th 0.11111111111111 0.22222222222222 0.64755109384136 232.038 > 5 83 Th 0.44444444444444 0.22222222222222 0.64755109384136 232.038 > 5 84 Th 0.77777777777778 0.22222222222222 0.64755109384136 232.038 > 5 85 Th 0.11111111111111 0.55555555555556 0.64755109384136 232.038 > 5 86 Th 0.44444444444444 0.55555555555556 0.64755109384136 232.038 > 5 87 Th 0.77777777777778 0.55555555555556 0.64755109384136 232.038 > 5 88 Th 0.11111111111111 0.88888888888889 0.64755109384136 232.038 > 5 89 Th 0.44444444444444 0.88888888888889 0.64755109384136 232.038 > 5 90 Th 0.77777777777778 0.88888888888889 0.64755109384136 232.038 > 5----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 8.2809697 0.0000000 0.0000000 0.0000000 8.2809697 0.0000000 0.0000000 0.0000000 8.4541825-------------------------- Born effective charges -------------------------- 1 N -4.1089702 0.0000000 0.0000000 0.0000000 -4.1089702 0.0000000 0.0000000 0.0000000 -3.7104089 2 N -4.1089702 0.0000000 0.0000000 0.0000000 -4.1089702 0.0000000 0.0000000 0.0000000 -3.7104089 3 Se -2.2021055 0.0000000 0.0000000 0.0000000 -2.2021055 0.0000000 0.0000000 0.0000000 -3.2082403 4 Th 5.2100230 -0.0000000 0.0000000 0.0000000 5.2100230 0.0000000 0.0000000 0.0000000 5.3145290 5 Th 5.2100230 -0.0000000 0.0000000 0.0000000 5.2100230 0.0000000 0.0000000 0.0000000 5.3145290----------------------------------------------------------------------------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: 198Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 102Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 66Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 56Use standard eigh solver.Tree of FC basis block matrices:- (224, 218), data: False|-- (56, 53), data: True|-- (66, 66), data: True|-- (102, 99), data: True-----Solver_atoms: 1 -- 90 / 90Time (Solver_compr_matrix_reshape): 0.005Solver_block: 80 / 80 - Time: 0.104Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.110--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 270/270Permutation basis: 2400/2400Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 224Number of blocks in projector: 198Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 102Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 66Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 56Use standard eigh solver.Tree of FC basis block matrices:- (224, 218), data: False|-- (56, 53), data: True|-- (66, 66), data: True|-- (102, 99), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (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 22:32:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 22:32:07]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [3 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)------------------------------ primitive cell ------------------------------Lattice vectors: a 4.005651571973555 0.000000000000000 0.000000000000000 b -2.002825785986778 3.468996020038169 0.000000000000000 c 0.000000000000000 0.000000000000000 7.104101430000000Atomic positions (fractional): 1 N 0.33333333333333 0.66666666666667 0.62693017566149 14.007 2 N 0.66666666666667 0.33333333333333 0.37306982433851 14.007 3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 4 Th 0.66666666666667 0.33333333333333 0.70489781231728 232.038 5 Th 0.33333333333333 0.66666666666667 0.29510218768272 232.038-------------------------------- supercell ---------------------------------Lattice vectors: a 12.016954715920665 0.000000000000000 0.000000000000000 b -6.008477357960334 10.406988060114507 0.000000000000000 c 0.000000000000000 0.000000000000000 14.208202860000000Atomic positions (fractional): 1 N 0.11111111111111 0.22222222222222 0.31346508783075 14.007 > 1 2 N 0.44444444444444 0.22222222222222 0.31346508783075 14.007 > 1 3 N 0.77777777777778 0.22222222222222 0.31346508783075 14.007 > 1 4 N 0.11111111111111 0.55555555555556 0.31346508783075 14.007 > 1 5 N 0.44444444444444 0.55555555555556 0.31346508783075 14.007 > 1 6 N 0.77777777777778 0.55555555555556 0.31346508783075 14.007 > 1 7 N 0.11111111111111 0.88888888888889 0.31346508783075 14.007 > 1 8 N 0.44444444444444 0.88888888888889 0.31346508783075 14.007 > 1 9 N 0.77777777777778 0.88888888888889 0.31346508783075 14.007 > 1 10 N 0.11111111111111 0.22222222222222 0.81346508783075 14.007 > 1 11 N 0.44444444444444 0.22222222222222 0.81346508783075 14.007 > 1 12 N 0.77777777777778 0.22222222222222 0.81346508783075 14.007 > 1 13 N 0.11111111111111 0.55555555555556 0.81346508783075 14.007 > 1 14 N 0.44444444444444 0.55555555555556 0.81346508783075 14.007 > 1 15 N 0.77777777777778 0.55555555555556 0.81346508783075 14.007 > 1 16 N 0.11111111111111 0.88888888888889 0.81346508783075 14.007 > 1 17 N 0.44444444444444 0.88888888888889 0.81346508783075 14.007 > 1 18 N 0.77777777777778 0.88888888888889 0.81346508783075 14.007 > 1 19 N 0.22222222222222 0.11111111111111 0.18653491216925 14.007 > 19 20 N 0.55555555555556 0.11111111111111 0.18653491216925 14.007 > 19 21 N 0.88888888888889 0.11111111111111 0.18653491216925 14.007 > 19 22 N 0.22222222222222 0.44444444444444 0.18653491216925 14.007 > 19 23 N 0.55555555555556 0.44444444444444 0.18653491216925 14.007 > 19 24 N 0.88888888888889 0.44444444444444 0.18653491216925 14.007 > 19 25 N 0.22222222222222 0.77777777777778 0.18653491216925 14.007 > 19 26 N 0.55555555555556 0.77777777777778 0.18653491216925 14.007 > 19 27 N 0.88888888888889 0.77777777777778 0.18653491216925 14.007 > 19 28 N 0.22222222222222 0.11111111111111 0.68653491216925 14.007 > 19 29 N 0.55555555555556 0.11111111111111 0.68653491216925 14.007 > 19 30 N 0.88888888888889 0.11111111111111 0.68653491216925 14.007 > 19 31 N 0.22222222222222 0.44444444444444 0.68653491216925 14.007 > 19 32 N 0.55555555555556 0.44444444444444 0.68653491216925 14.007 > 19 33 N 0.88888888888889 0.44444444444444 0.68653491216925 14.007 > 19 34 N 0.22222222222222 0.77777777777778 0.68653491216925 14.007 > 19 35 N 0.55555555555556 0.77777777777778 0.68653491216925 14.007 > 19 36 N 0.88888888888889 0.77777777777778 0.68653491216925 14.007 > 19 37 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 37 38 Se 0.33333333333333 0.00000000000000 0.00000000000000 78.960 > 37 39 Se 0.66666666666667 0.00000000000000 0.00000000000000 78.960 > 37 40 Se 0.00000000000000 0.33333333333333 0.00000000000000 78.960 > 37 41 Se 0.33333333333333 0.33333333333333 0.00000000000000 78.960 > 37 42 Se 0.66666666666667 0.33333333333333 0.00000000000000 78.960 > 37 43 Se 0.00000000000000 0.66666666666667 0.00000000000000 78.960 > 37 44 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 37 45 Se 0.66666666666667 0.66666666666667 0.00000000000000 78.960 > 37 46 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 37 47 Se 0.33333333333333 0.00000000000000 0.50000000000000 78.960 > 37 48 Se 0.66666666666667 0.00000000000000 0.50000000000000 78.960 > 37 49 Se 0.00000000000000 0.33333333333333 0.50000000000000 78.960 > 37 50 Se 0.33333333333333 0.33333333333333 0.50000000000000 78.960 > 37 51 Se 0.66666666666667 0.33333333333333 0.50000000000000 78.960 > 37 52 Se 0.00000000000000 0.66666666666667 0.50000000000000 78.960 > 37 53 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 37 54 Se 0.66666666666667 0.66666666666667 0.50000000000000 78.960 > 37 55 Th 0.22222222222222 0.11111111111111 0.35244890615864 232.038 > 55 56 Th 0.55555555555556 0.11111111111111 0.35244890615864 232.038 > 55 57 Th 0.88888888888889 0.11111111111111 0.35244890615864 232.038 > 55 58 Th 0.22222222222222 0.44444444444444 0.35244890615864 232.038 > 55 59 Th 0.55555555555556 0.44444444444444 0.35244890615864 232.038 > 55 60 Th 0.88888888888889 0.44444444444444 0.35244890615864 232.038 > 55 61 Th 0.22222222222222 0.77777777777778 0.35244890615864 232.038 > 55 62 Th 0.55555555555556 0.77777777777778 0.35244890615864 232.038 > 55 63 Th 0.88888888888889 0.77777777777778 0.35244890615864 232.038 > 55 64 Th 0.22222222222222 0.11111111111111 0.85244890615864 232.038 > 55 65 Th 0.55555555555556 0.11111111111111 0.85244890615864 232.038 > 55 66 Th 0.88888888888889 0.11111111111111 0.85244890615864 232.038 > 55 67 Th 0.22222222222222 0.44444444444444 0.85244890615864 232.038 > 55 68 Th 0.55555555555556 0.44444444444444 0.85244890615864 232.038 > 55 69 Th 0.88888888888889 0.44444444444444 0.85244890615864 232.038 > 55 70 Th 0.22222222222222 0.77777777777778 0.85244890615864 232.038 > 55 71 Th 0.55555555555556 0.77777777777778 0.85244890615864 232.038 > 55 72 Th 0.88888888888889 0.77777777777778 0.85244890615864 232.038 > 55 73 Th 0.11111111111111 0.22222222222222 0.14755109384136 232.038 > 73 74 Th 0.44444444444444 0.22222222222222 0.14755109384136 232.038 > 73 75 Th 0.77777777777778 0.22222222222222 0.14755109384136 232.038 > 73 76 Th 0.11111111111111 0.55555555555556 0.14755109384136 232.038 > 73 77 Th 0.44444444444444 0.55555555555556 0.14755109384136 232.038 > 73 78 Th 0.77777777777778 0.55555555555556 0.14755109384136 232.038 > 73 79 Th 0.11111111111111 0.88888888888889 0.14755109384136 232.038 > 73 80 Th 0.44444444444444 0.88888888888889 0.14755109384136 232.038 > 73 81 Th 0.77777777777778 0.88888888888889 0.14755109384136 232.038 > 73 82 Th 0.11111111111111 0.22222222222222 0.64755109384136 232.038 > 73 83 Th 0.44444444444444 0.22222222222222 0.64755109384136 232.038 > 73 84 Th 0.77777777777778 0.22222222222222 0.64755109384136 232.038 > 73 85 Th 0.11111111111111 0.55555555555556 0.64755109384136 232.038 > 73 86 Th 0.44444444444444 0.55555555555556 0.64755109384136 232.038 > 73 87 Th 0.77777777777778 0.55555555555556 0.64755109384136 232.038 > 73 88 Th 0.11111111111111 0.88888888888889 0.64755109384136 232.038 > 73 89 Th 0.44444444444444 0.88888888888889 0.64755109384136 232.038 > 73 90 Th 0.77777777777778 0.88888888888889 0.64755109384136 232.038 > 73----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 8.2809697 0.0000000 0.0000000 0.0000000 8.2809697 0.0000000 0.0000000 0.0000000 8.4541825-------------------------- Born effective charges -------------------------- 1 N -4.1089702 0.0000000 0.0000000 0.0000000 -4.1089702 0.0000000 0.0000000 0.0000000 -3.7104089 2 N -4.1089702 0.0000000 0.0000000 0.0000000 -4.1089702 0.0000000 0.0000000 0.0000000 -3.7104089 3 Se -2.2021055 0.0000000 0.0000000 0.0000000 -2.2021055 0.0000000 0.0000000 0.0000000 -3.2082403 4 Th 5.2100230 -0.0000000 0.0000000 0.0000000 5.2100230 0.0000000 0.0000000 0.0000000 5.3145290 5 Th 5.2100230 -0.0000000 0.0000000 0.0000000 5.2100230 0.0000000 0.0000000 0.0000000 5.3145290----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 37, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 55, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 22:32:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 22:32:12]-------------------------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 4.005651571973555 0.000000000000000 0.000000000000000 b -2.002825785986778 3.468996020038169 0.000000000000000 c 0.000000000000000 0.000000000000000 7.104101430000000Atomic positions (fractional): 1 N 0.33333333333333 0.66666666666667 0.62693017566149 14.007 2 N 0.66666666666667 0.33333333333333 0.37306982433851 14.007 3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 4 Th 0.66666666666667 0.33333333333333 0.70489781231728 232.038 5 Th 0.33333333333333 0.66666666666667 0.29510218768272 232.038-------------------------------- supercell ---------------------------------Lattice vectors: a 12.016954715920665 0.000000000000000 0.000000000000000 b -6.008477357960334 10.406988060114507 0.000000000000000 c 0.000000000000000 0.000000000000000 14.208202860000000Atomic positions (fractional): 1 N 0.11111111111111 0.22222222222222 0.31346508783075 14.007 > 1 2 N 0.44444444444444 0.22222222222222 0.31346508783075 14.007 > 1 3 N 0.77777777777778 0.22222222222222 0.31346508783075 14.007 > 1 4 N 0.11111111111111 0.55555555555556 0.31346508783075 14.007 > 1 5 N 0.44444444444444 0.55555555555556 0.31346508783075 14.007 > 1 6 N 0.77777777777778 0.55555555555556 0.31346508783075 14.007 > 1 7 N 0.11111111111111 0.88888888888889 0.31346508783075 14.007 > 1 8 N 0.44444444444444 0.88888888888889 0.31346508783075 14.007 > 1 9 N 0.77777777777778 0.88888888888889 0.31346508783075 14.007 > 1 10 N 0.11111111111111 0.22222222222222 0.81346508783075 14.007 > 1 11 N 0.44444444444444 0.22222222222222 0.81346508783075 14.007 > 1 12 N 0.77777777777778 0.22222222222222 0.81346508783075 14.007 > 1 13 N 0.11111111111111 0.55555555555556 0.81346508783075 14.007 > 1 14 N 0.44444444444444 0.55555555555556 0.81346508783075 14.007 > 1 15 N 0.77777777777778 0.55555555555556 0.81346508783075 14.007 > 1 16 N 0.11111111111111 0.88888888888889 0.81346508783075 14.007 > 1 17 N 0.44444444444444 0.88888888888889 0.81346508783075 14.007 > 1 18 N 0.77777777777778 0.88888888888889 0.81346508783075 14.007 > 1 19 N 0.22222222222222 0.11111111111111 0.18653491216925 14.007 > 19 20 N 0.55555555555556 0.11111111111111 0.18653491216925 14.007 > 19 21 N 0.88888888888889 0.11111111111111 0.18653491216925 14.007 > 19 22 N 0.22222222222222 0.44444444444444 0.18653491216925 14.007 > 19 23 N 0.55555555555556 0.44444444444444 0.18653491216925 14.007 > 19 24 N 0.88888888888889 0.44444444444444 0.18653491216925 14.007 > 19 25 N 0.22222222222222 0.77777777777778 0.18653491216925 14.007 > 19 26 N 0.55555555555556 0.77777777777778 0.18653491216925 14.007 > 19 27 N 0.88888888888889 0.77777777777778 0.18653491216925 14.007 > 19 28 N 0.22222222222222 0.11111111111111 0.68653491216925 14.007 > 19 29 N 0.55555555555556 0.11111111111111 0.68653491216925 14.007 > 19 30 N 0.88888888888889 0.11111111111111 0.68653491216925 14.007 > 19 31 N 0.22222222222222 0.44444444444444 0.68653491216925 14.007 > 19 32 N 0.55555555555556 0.44444444444444 0.68653491216925 14.007 > 19 33 N 0.88888888888889 0.44444444444444 0.68653491216925 14.007 > 19 34 N 0.22222222222222 0.77777777777778 0.68653491216925 14.007 > 19 35 N 0.55555555555556 0.77777777777778 0.68653491216925 14.007 > 19 36 N 0.88888888888889 0.77777777777778 0.68653491216925 14.007 > 19 37 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 37 38 Se 0.33333333333333 0.00000000000000 0.00000000000000 78.960 > 37 39 Se 0.66666666666667 0.00000000000000 0.00000000000000 78.960 > 37 40 Se 0.00000000000000 0.33333333333333 0.00000000000000 78.960 > 37 41 Se 0.33333333333333 0.33333333333333 0.00000000000000 78.960 > 37 42 Se 0.66666666666667 0.33333333333333 0.00000000000000 78.960 > 37 43 Se 0.00000000000000 0.66666666666667 0.00000000000000 78.960 > 37 44 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 37 45 Se 0.66666666666667 0.66666666666667 0.00000000000000 78.960 > 37 46 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 37 47 Se 0.33333333333333 0.00000000000000 0.50000000000000 78.960 > 37 48 Se 0.66666666666667 0.00000000000000 0.50000000000000 78.960 > 37 49 Se 0.00000000000000 0.33333333333333 0.50000000000000 78.960 > 37 50 Se 0.33333333333333 0.33333333333333 0.50000000000000 78.960 > 37 51 Se 0.66666666666667 0.33333333333333 0.50000000000000 78.960 > 37 52 Se 0.00000000000000 0.66666666666667 0.50000000000000 78.960 > 37 53 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 37 54 Se 0.66666666666667 0.66666666666667 0.50000000000000 78.960 > 37 55 Th 0.22222222222222 0.11111111111111 0.35244890615864 232.038 > 55 56 Th 0.55555555555556 0.11111111111111 0.35244890615864 232.038 > 55 57 Th 0.88888888888889 0.11111111111111 0.35244890615864 232.038 > 55 58 Th 0.22222222222222 0.44444444444444 0.35244890615864 232.038 > 55 59 Th 0.55555555555556 0.44444444444444 0.35244890615864 232.038 > 55 60 Th 0.88888888888889 0.44444444444444 0.35244890615864 232.038 > 55 61 Th 0.22222222222222 0.77777777777778 0.35244890615864 232.038 > 55 62 Th 0.55555555555556 0.77777777777778 0.35244890615864 232.038 > 55 63 Th 0.88888888888889 0.77777777777778 0.35244890615864 232.038 > 55 64 Th 0.22222222222222 0.11111111111111 0.85244890615864 232.038 > 55 65 Th 0.55555555555556 0.11111111111111 0.85244890615864 232.038 > 55 66 Th 0.88888888888889 0.11111111111111 0.85244890615864 232.038 > 55 67 Th 0.22222222222222 0.44444444444444 0.85244890615864 232.038 > 55 68 Th 0.55555555555556 0.44444444444444 0.85244890615864 232.038 > 55 69 Th 0.88888888888889 0.44444444444444 0.85244890615864 232.038 > 55 70 Th 0.22222222222222 0.77777777777778 0.85244890615864 232.038 > 55 71 Th 0.55555555555556 0.77777777777778 0.85244890615864 232.038 > 55 72 Th 0.88888888888889 0.77777777777778 0.85244890615864 232.038 > 55 73 Th 0.11111111111111 0.22222222222222 0.14755109384136 232.038 > 73 74 Th 0.44444444444444 0.22222222222222 0.14755109384136 232.038 > 73 75 Th 0.77777777777778 0.22222222222222 0.14755109384136 232.038 > 73 76 Th 0.11111111111111 0.55555555555556 0.14755109384136 232.038 > 73 77 Th 0.44444444444444 0.55555555555556 0.14755109384136 232.038 > 73 78 Th 0.77777777777778 0.55555555555556 0.14755109384136 232.038 > 73 79 Th 0.11111111111111 0.88888888888889 0.14755109384136 232.038 > 73 80 Th 0.44444444444444 0.88888888888889 0.14755109384136 232.038 > 73 81 Th 0.77777777777778 0.88888888888889 0.14755109384136 232.038 > 73 82 Th 0.11111111111111 0.22222222222222 0.64755109384136 232.038 > 73 83 Th 0.44444444444444 0.22222222222222 0.64755109384136 232.038 > 73 84 Th 0.77777777777778 0.22222222222222 0.64755109384136 232.038 > 73 85 Th 0.11111111111111 0.55555555555556 0.64755109384136 232.038 > 73 86 Th 0.44444444444444 0.55555555555556 0.64755109384136 232.038 > 73 87 Th 0.77777777777778 0.55555555555556 0.64755109384136 232.038 > 73 88 Th 0.11111111111111 0.88888888888889 0.64755109384136 232.038 > 73 89 Th 0.44444444444444 0.88888888888889 0.64755109384136 232.038 > 73 90 Th 0.77777777777778 0.88888888888889 0.64755109384136 232.038 > 73----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 8.2809697 0.0000000 0.0000000 0.0000000 8.2809697 0.0000000 0.0000000 0.0000000 8.4541825-------------------------- Born effective charges -------------------------- 1 N -4.1089702 0.0000000 0.0000000 0.0000000 -4.1089702 0.0000000 0.0000000 0.0000000 -3.7104089 2 N -4.1089702 0.0000000 0.0000000 0.0000000 -4.1089702 0.0000000 0.0000000 0.0000000 -3.7104089 3 Se -2.2021055 0.0000000 0.0000000 0.0000000 -2.2021055 0.0000000 0.0000000 0.0000000 -3.2082403 4 Th 5.2100230 -0.0000000 0.0000000 0.0000000 5.2100230 0.0000000 0.0000000 0.0000000 5.3145290 5 Th 5.2100230 -0.0000000 0.0000000 0.0000000 5.2100230 0.0000000 0.0000000 0.0000000 5.3145290----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz)Max drift of fc2: -0.00000000 (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 ... [ 14 14 7 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.90, Number of G-points: 313, Lambda: 0.27Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/144) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.980 ( 0.000 0.000 0.000) 0.000 2.980 ( 0.000 0.000 0.000) 0.000 3.810 ( 0.000 0.000 0.000) 0.000 3.810 ( 0.000 0.000 0.000) 0.000 4.607 ( 0.000 0.000 0.000) 0.000 5.323 ( 0.000 0.000 0.000) 0.000 10.944 ( 0.000 0.000 0.000) 0.000 10.944 ( 0.000 0.000 0.000) 0.000 13.128 ( 0.000 0.000 0.000) 0.000 13.128 ( 0.000 0.000 0.000) 0.000 14.361 ( 0.000 0.000 0.000) 0.000 14.521 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/144) =======================q-point: ( 0.07 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.419 ( 17.869 10.317 7.766) 22.046 0.582 ( 24.214 13.980 5.820) 28.559 0.964 ( 39.992 23.089 -6.469) 46.629 2.993 ( 1.119 0.646 -1.330) 1.854 3.100 ( 9.756 5.633 1.507) 11.366 3.817 ( 0.543 0.314 0.323) 0.705 4.178 ( 0.693 0.400 -0.387) 0.889 4.595 ( -0.900 -0.520 -0.780) 1.300 5.294 ( -2.402 -1.387 -0.050) 2.774 10.926 ( -1.658 -0.957 -0.816) 2.081 12.786 ( -23.419 -13.521 1.270) 27.072 13.097 ( -2.481 -1.433 0.642) 2.936 14.226 ( -10.802 -6.237 -5.684) 13.708 14.833 ( 20.911 12.073 -12.361) 27.126 16.310 ( 6.547 3.780 15.428) 17.180======================= Grid point 2 (3/144) =======================q-point: ( 0.14 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.853 ( 18.611 10.745 7.033) 22.611 1.146 ( 23.100 13.337 5.441) 27.223 1.886 ( 37.182 21.467 -4.650) 43.185 3.035 ( 2.418 1.396 -2.859) 3.996 3.413 ( 15.686 9.056 3.246) 18.401 3.838 ( 1.240 0.716 0.840) 1.660 4.196 ( 0.657 0.379 -1.764) 1.920 4.568 ( -1.290 -0.745 -1.690) 2.253 5.218 ( -3.681 -2.125 -0.325) 4.262 10.851 ( -5.084 -2.936 -1.447) 6.047 12.192 ( -24.792 -14.313 -1.391) 28.661 13.027 ( -2.901 -1.675 1.163) 3.546 13.881 ( -17.470 -10.086 -8.462) 21.875 15.341 ( 20.076 11.591 -15.314) 27.783 16.510 ( 9.764 5.637 22.872) 25.500======================= Grid point 3 (4/144) =======================q-point: ( 0.21 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.300 ( 18.877 10.899 6.260) 22.679 1.677 ( 21.549 12.442 4.993) 25.379 2.711 ( 31.650 18.273 -1.344) 36.571 3.105 ( 3.364 1.942 -4.562) 5.992 3.791 ( 14.312 8.263 7.214) 18.032 3.877 ( 2.086 1.204 1.562) 2.870 4.214 ( 1.605 0.927 -7.727) 7.946 4.544 ( -0.370 -0.214 -2.080) 2.124 5.135 ( -2.905 -1.677 -0.691) 3.425 10.662 ( -11.167 -6.447 -1.563) 12.989 11.655 ( -19.826 -11.447 -3.749) 23.198 12.986 ( 0.018 0.011 1.281) 1.281 13.421 ( -20.871 -12.050 -7.066) 25.115 15.752 ( 14.373 8.299 -14.208) 21.848 16.753 ( 10.239 5.912 22.433) 25.358======================= Grid point 4 (5/144) =======================q-point: ( 0.29 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.739 ( 17.741 10.243 5.667) 21.255 2.168 ( 19.632 11.334 4.723) 23.156 3.186 ( 3.233 1.866 -5.950) 7.024 3.356 ( 21.513 12.421 4.298) 25.210 3.936 ( 2.792 1.612 2.158) 3.879 3.977 ( 1.477 0.853 6.588) 6.805 4.326 ( 5.971 3.448 -12.763) 14.507 4.595 ( 6.468 3.734 -2.143) 7.770 5.095 ( -0.267 -0.154 -0.548) 0.629 10.321 ( -17.025 -9.829 -1.114) 19.690 11.266 ( -12.576 -7.261 -4.780) 15.289 12.905 ( -22.139 -12.782 -4.377) 25.936 13.037 ( 4.120 2.378 0.929) 4.847 16.030 ( 9.240 5.335 -10.688) 15.102 16.979 ( 8.534 4.927 17.589) 20.162======================= Grid point 5 (6/144) =======================q-point: ( 0.36 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.127 ( 14.434 8.333 4.987) 17.397 2.606 ( 17.133 9.892 4.653) 20.323 3.251 ( 2.100 1.212 -6.125) 6.588 3.642 ( 1.178 0.680 9.509) 9.606 4.004 ( 2.820 1.628 2.119) 3.886 4.034 ( 5.955 3.438 -3.965) 7.937 4.394 ( 0.842 0.486 -5.658) 5.741 4.844 ( 11.910 6.876 -5.258) 14.723 5.123 ( 2.386 1.378 0.690) 2.840 9.893 ( -17.815 -10.285 -0.549) 20.578 11.063 ( -4.471 -2.581 -4.539) 6.874 12.386 ( -21.083 -12.172 -1.786) 24.410 13.162 ( 5.749 3.319 0.475) 6.655 16.204 ( 5.580 3.221 -6.923) 9.457 17.149 ( 5.667 3.272 11.695) 13.401======================= Grid point 6 (7/144) =======================q-point: ( 0.43 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.404 ( 8.419 4.861 3.331) 10.276 2.976 ( 13.759 7.944 4.131) 16.416 3.284 ( 0.786 0.454 -4.193) 4.290 3.535 ( -7.598 -4.387 2.719) 9.185 4.061 ( 1.811 1.046 1.295) 2.460 4.180 ( 4.499 2.598 -1.905) 5.533 4.403 ( 0.098 0.056 -2.132) 2.135 5.084 ( 7.489 4.324 -5.464) 10.229 5.187 ( 2.393 1.381 2.597) 3.792 9.531 ( -11.502 -6.641 -0.189) 13.283 11.044 ( 2.172 1.254 -3.200) 4.066 11.935 ( -15.810 -9.128 0.035) 18.256 13.283 ( 3.942 2.276 0.173) 4.555 16.301 ( 2.687 1.551 -3.425) 4.621 17.249 ( 2.718 1.570 5.827) 6.618======================= Grid point 7 (8/144) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.507 ( 0.000 0.000 -0.000) 0.000 3.208 ( 0.000 0.000 -0.000) 0.000 3.293 ( 0.000 0.000 0.000) 0.000 3.374 ( 0.000 0.000 -0.000) 0.000 4.084 ( 0.000 0.000 -0.000) 0.000 4.232 ( 0.000 0.000 0.000) 0.000 4.403 ( 0.000 0.000 0.000) 0.000 5.179 ( 0.000 0.000 0.000) 0.000 5.215 ( 0.000 0.000 -0.000) 0.000 9.388 ( 0.000 0.000 -0.000) 0.000 11.095 ( -0.000 -0.000 -0.000) 0.000 11.719 ( 0.000 0.000 0.000) 0.000 13.332 ( 0.000 0.000 0.000) 0.000 16.333 ( 0.000 0.000 -0.000) 0.000 17.280 ( 0.000 0.000 0.000) 0.000======================= Grid point 16 (9/144) =======================q-point: ( 0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.699 ( 10.222 17.705 0.000) 20.443 1.033 ( 14.023 24.289 0.000) 28.046 1.640 ( 21.914 37.955 0.000) 43.827 3.027 ( 1.496 2.592 0.000) 2.993 3.311 ( 8.187 14.180 0.000) 16.374 3.833 ( 0.766 1.327 0.000) 1.532 4.189 ( 0.300 0.520 0.000) 0.601 4.576 ( -0.747 -1.294 0.000) 1.494 5.241 ( -2.031 -3.518 0.000) 4.063 10.877 ( -2.308 -3.998 0.000) 4.617 12.349 ( -14.902 -25.811 0.000) 29.804 13.030 ( -2.455 -4.252 0.000) 4.909 14.005 ( -8.407 -14.562 0.000) 16.814 15.236 ( 13.421 23.246 0.000) 26.842 16.427 ( 4.203 7.279 0.000) 8.405======================= Grid point 17 (10/144) =======================q-point: ( 0.14 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.106 ( 15.818 14.787 3.538) 21.940 1.531 ( 15.216 21.381 2.844) 26.396 2.425 ( 25.935 28.973 -1.524) 38.915 3.098 ( 2.196 4.784 -2.252) 5.726 3.638 ( 11.738 11.145 2.798) 16.427 3.882 ( 2.133 4.701 1.069) 5.272 4.195 ( 0.469 -0.653 -2.698) 2.815 4.548 ( -0.740 -0.992 -1.135) 1.679 5.162 ( -2.614 -3.077 -0.313) 4.050 10.744 ( -6.493 -7.654 -0.879) 10.076 11.818 ( -16.417 -20.349 -1.647) 26.198 12.942 ( -1.059 -6.120 0.364) 6.221 13.652 ( -15.143 -11.673 -3.766) 19.487 15.689 ( 10.808 20.270 -9.863) 25.000 16.603 ( 9.246 3.387 14.246) 17.318======================= Grid point 18 (11/144) =======================q-point: ( 0.21 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.547 ( 16.856 13.533 4.543) 22.089 2.009 ( 15.272 18.246 3.422) 24.039 3.092 ( 17.386 13.873 -0.549) 22.249 3.221 ( 6.649 12.854 -2.488) 14.684 3.850 ( 5.650 0.547 3.142) 6.488 4.021 ( 0.849 8.364 8.538) 11.982 4.240 ( 6.688 2.311 -12.817) 14.641 4.547 ( 1.776 0.765 -1.297) 2.328 5.101 ( -1.192 -1.452 -0.518) 1.949 10.472 ( -12.653 -12.150 -1.020) 17.571 11.379 ( -12.226 -14.263 -3.375) 19.086 12.846 ( -1.192 -13.212 -0.992) 13.302 13.283 ( -15.307 -1.224 -2.168) 15.508 16.017 ( 4.935 16.285 -11.908) 20.769 16.816 ( 11.956 0.459 17.460) 21.166======================= Grid point 19 (12/144) =======================q-point: ( 0.29 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.970 ( 15.114 12.332 4.889) 20.110 2.445 ( 14.424 14.596 3.320) 20.787 3.250 ( 1.700 3.891 -5.079) 6.620 3.610 ( 8.365 11.145 7.647) 15.896 3.940 ( 5.076 1.283 0.212) 5.240 4.041 ( -1.313 3.617 1.558) 4.151 4.379 ( 2.530 1.916 -7.745) 8.370 4.698 ( 11.221 5.877 -3.764) 13.214 5.097 ( 1.408 0.391 0.101) 1.465 10.062 ( -16.178 -15.465 -0.656) 22.390 11.102 ( -5.804 -8.019 -4.020) 10.684 12.533 ( -13.152 -18.951 -2.058) 23.159 13.186 ( -1.672 7.984 0.326) 8.164 16.214 ( 1.469 11.641 -9.078) 14.836 17.020 ( 10.487 -0.481 13.809) 17.346======================= Grid point 20 (13/144) =======================q-point: ( 0.36 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.320 ( 10.350 10.551 4.515) 15.454 2.812 ( 12.547 9.100 2.433) 15.689 3.300 ( 0.475 2.613 -3.668) 4.528 3.655 ( -6.728 2.047 5.204) 8.749 4.052 ( 2.206 3.323 1.955) 4.442 4.125 ( 5.132 4.513 -2.912) 7.428 4.405 ( 0.026 0.625 -3.235) 3.295 4.965 ( 10.695 4.647 -5.573) 12.924 5.149 ( 2.974 0.960 1.827) 3.620 9.632 ( -12.719 -15.219 -0.290) 19.836 11.006 ( 1.002 -2.619 -3.543) 4.518 12.089 ( -15.021 -15.463 -0.519) 21.564 13.283 ( 1.819 7.489 0.295) 7.713 16.323 ( -0.159 7.727 -5.330) 9.388 17.169 ( 6.851 -0.850 8.358) 10.840======================= Grid point 21 (14/144) =======================q-point: ( 0.43 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.531 ( 2.115 7.417 2.120) 7.998 3.049 ( 8.121 -1.139 0.175) 8.203 3.343 ( 2.000 2.602 0.635) 3.343 3.524 ( -10.625 5.768 -0.400) 12.096 4.101 ( -0.195 2.826 0.784) 2.940 4.223 ( 1.838 1.478 -0.838) 2.503 4.408 ( -0.241 0.450 -0.906) 1.040 5.139 ( 4.984 1.086 -4.493) 6.798 5.197 ( 1.562 -0.616 3.090) 3.517 9.352 ( -2.413 -10.595 -0.076) 10.867 11.052 ( 3.974 -0.553 -1.726) 4.367 11.743 ( -7.236 -8.841 0.345) 11.430 13.367 ( -0.505 5.533 0.090) 5.557 16.373 ( -1.603 5.135 -1.749) 5.656 17.245 ( 3.098 -1.697 2.778) 4.494======================= Grid point 31 (15/144) =======================q-point: ( 0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.458 ( 10.880 18.845 0.000) 21.761 1.973 ( 12.168 21.075 0.000) 24.335 2.997 ( 13.392 23.195 0.000) 26.783 3.242 ( 6.228 10.788 0.000) 12.457 3.794 ( 2.498 4.326 0.000) 4.995 4.081 ( 7.546 13.070 0.000) 15.092 4.167 ( -0.944 -1.635 0.000) 1.888 4.536 ( 0.111 0.191 0.000) 0.221 5.105 ( -1.243 -2.153 0.000) 2.486 10.522 ( -8.248 -14.286 0.000) 16.495 11.413 ( -10.349 -17.925 0.000) 20.698 12.784 ( -5.475 -9.482 0.000) 10.949 13.422 ( -5.559 -9.628 0.000) 11.118 16.098 ( 10.343 17.914 0.000) 20.685 16.669 ( 2.169 3.756 0.000) 4.337======================= Grid point 32 (16/144) =======================q-point: ( 0.21 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.859 ( 13.120 16.445 2.183) 21.150 2.388 ( 11.484 18.055 1.102) 21.426 3.248 ( 3.237 4.663 -1.669) 5.916 3.603 ( 10.243 19.179 2.097) 21.844 3.871 ( 3.669 1.639 0.522) 4.052 4.118 ( -2.912 1.834 3.395) 4.834 4.335 ( 6.154 5.555 -5.991) 10.228 4.595 ( 5.658 4.565 -1.061) 7.347 5.083 ( 0.311 -0.161 -0.020) 0.351 10.151 ( -13.628 -19.177 -0.319) 23.528 11.110 ( -6.405 -11.054 -1.622) 12.879 12.525 ( -8.624 -16.963 -0.781) 19.045 13.304 ( -2.982 2.658 -0.013) 3.995 16.374 ( -0.453 17.371 -9.128) 19.628 16.792 ( 11.147 -2.261 11.126) 15.911======================= Grid point 33 (17/144) =======================q-point: ( 0.29 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.245 ( 11.974 14.146 3.718) 18.903 2.740 ( 9.059 13.605 0.356) 16.349 3.303 ( 0.759 0.323 -1.661) 1.855 3.801 ( -3.421 7.936 4.702) 9.838 4.017 ( 7.136 5.897 -0.082) 9.257 4.125 ( 0.359 4.648 -0.350) 4.675 4.411 ( 0.540 1.314 -3.156) 3.461 4.817 ( 10.789 5.328 -4.047) 12.695 5.110 ( 2.106 0.784 0.972) 2.448 9.681 ( -14.069 -21.343 -0.243) 25.564 10.963 ( -0.820 -4.949 -2.350) 5.540 12.151 ( -11.874 -18.108 -0.545) 21.660 13.349 ( 0.651 7.954 0.270) 7.986 16.471 ( -4.526 12.409 -7.546) 15.212 16.985 ( 11.714 -2.296 9.652) 15.351======================= Grid point 34 (18/144) =======================q-point: ( 0.36 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.556 ( 7.002 12.078 4.210) 14.582 2.957 ( 3.679 4.783 -2.717) 6.618 3.314 ( 2.001 -1.184 1.339) 2.684 3.772 ( -7.832 8.778 0.538) 11.777 4.144 ( 0.758 5.643 2.215) 6.109 4.203 ( 2.388 2.803 -1.746) 4.075 4.421 ( -0.400 0.918 -1.374) 1.700 5.031 ( 8.344 1.783 -4.915) 9.847 5.155 ( 2.109 -0.509 2.696) 3.461 9.275 ( -6.481 -18.812 -0.117) 19.897 10.968 ( 3.962 -0.838 -1.990) 4.512 11.776 ( -9.729 -14.638 0.251) 17.578 13.447 ( 0.026 8.123 0.184) 8.125 16.498 ( -4.296 8.826 -3.566) 10.444 17.132 ( 7.152 -2.476 4.798) 8.961======================= Grid point 35 (19/144) =======================q-point: ( 0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.697 ( -4.637 8.031 -0.000) 9.274 2.993 ( 1.571 -2.721 0.000) 3.141 3.339 ( 1.071 -1.855 0.000) 2.141 3.740 ( -7.076 12.255 0.000) 14.151 4.179 ( -2.798 4.846 0.000) 5.596 4.238 ( -0.005 0.009 -0.000) 0.011 4.422 ( -0.517 0.895 -0.000) 1.033 5.128 ( 1.346 -2.331 -0.000) 2.692 5.162 ( 1.321 -2.289 0.000) 2.643 9.113 ( 6.877 -11.911 0.000) 13.753 11.023 ( 1.182 -2.048 0.000) 2.365 11.588 ( 3.524 -6.104 -0.000) 7.048 13.493 ( -3.554 6.155 -0.000) 7.107 16.505 ( -4.351 7.537 -0.000) 8.703 17.183 ( 2.451 -4.245 0.000) 4.901======================= Grid point 47 (20/144) =======================q-point: ( 0.21 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.207 ( 9.756 16.897 0.000) 19.511 2.736 ( 8.842 15.314 0.000) 17.683 3.294 ( -0.178 -0.308 0.000) 0.356 3.912 ( 1.576 2.730 0.000) 3.152 3.946 ( 7.410 12.835 0.000) 14.821 4.159 ( 1.637 2.835 0.000) 3.274 4.412 ( 1.156 2.002 0.000) 2.312 4.737 ( 4.872 8.438 0.000) 9.743 5.095 ( 0.701 1.214 0.000) 1.402 9.696 ( -13.900 -24.076 0.000) 27.800 10.943 ( -2.821 -4.886 0.000) 5.642 12.160 ( -10.548 -18.270 0.000) 21.097 13.390 ( 3.162 5.476 0.000) 6.323 16.695 ( 6.250 10.825 0.000) 12.500 16.749 ( 0.508 0.881 0.000) 1.017======================= Grid point 48 (21/144) =======================q-point: ( 0.29 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.538 ( 9.130 13.894 2.160) 16.765 2.990 ( 3.295 10.362 -2.231) 11.099 3.258 ( 0.301 -4.138 1.270) 4.339 3.947 ( -2.238 6.022 0.220) 6.428 4.149 ( 4.328 5.556 0.749) 7.082 4.232 ( 0.846 6.118 0.080) 6.176 4.436 ( 0.070 1.035 -0.754) 1.283 4.911 ( 6.926 3.866 -2.367) 8.277 5.122 ( 1.127 0.080 0.996) 1.507 9.216 ( -11.175 -22.599 -0.061) 25.212 10.910 ( 1.747 -0.072 -0.849) 1.944 11.788 ( -10.084 -17.050 0.070) 19.809 13.512 ( 2.286 7.535 0.109) 7.875 16.695 ( -6.660 8.735 -4.678) 11.939 16.948 ( 10.748 -0.892 5.206) 11.976======================= Grid point 49 (22/144) =======================q-point: ( 0.36 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.803 ( 5.260 11.488 3.748) 13.179 3.008 ( -5.879 0.552 -5.086) 7.793 3.275 ( 3.837 -2.404 2.163) 5.018 3.960 ( -4.558 8.441 -0.230) 9.596 4.224 ( 1.453 0.221 0.285) 1.498 4.297 ( -2.299 7.956 0.252) 8.285 4.442 ( -0.471 0.992 -0.300) 1.139 5.045 ( 5.500 -0.139 -2.866) 6.204 5.123 ( 0.236 -2.625 2.100) 3.370 8.899 ( -0.258 -16.427 -0.032) 16.429 10.981 ( 3.260 2.195 -0.657) 3.984 11.493 ( -3.738 -12.712 0.274) 13.253 13.601 ( -0.876 6.362 0.061) 6.422 16.676 ( -5.308 8.347 -1.484) 10.003 17.071 ( 5.533 -3.566 1.736) 6.808======================= Grid point 62 (23/144) =======================q-point: ( 0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.802 ( 6.641 11.503 0.000) 13.282 3.151 ( -2.764 -4.787 0.000) 5.528 3.154 ( 2.388 4.137 0.000) 4.776 4.050 ( 2.362 4.092 0.000) 4.725 4.205 ( 0.239 0.414 0.000) 0.478 4.374 ( 3.651 6.323 0.000) 7.301 4.452 ( 0.303 0.525 0.000) 0.606 4.982 ( 1.848 3.201 0.000) 3.697 5.105 ( -1.002 -1.735 0.000) 2.004 8.813 ( -8.645 -14.973 0.000) 17.290 10.962 ( 2.840 4.918 0.000) 5.679 11.460 ( -8.256 -14.300 0.000) 16.512 13.643 ( 2.751 4.765 0.000) 5.502 16.812 ( 1.610 2.789 0.000) 3.221 16.958 ( 0.938 1.624 0.000) 1.876======================= Grid point 63 (24/144) =======================q-point: ( 0.36 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.993 ( -1.350 2.337 0.000) 2.699 3.019 ( -2.794 4.840 -0.000) 5.588 3.209 ( 2.207 -3.822 -0.000) 4.413 4.101 ( -2.943 5.098 -0.000) 5.886 4.199 ( 1.344 -2.328 0.000) 2.688 4.445 ( -2.790 4.833 -0.000) 5.581 4.457 ( -0.251 0.435 0.000) 0.502 5.035 ( 0.409 -0.709 0.000) 0.819 5.066 ( 1.108 -1.920 -0.000) 2.217 8.651 ( 3.811 -6.601 0.000) 7.622 11.059 ( -2.832 4.904 0.000) 5.663 11.265 ( 5.013 -8.683 -0.000) 10.026 13.694 ( -1.384 2.398 -0.000) 2.769 16.836 ( -3.955 6.850 0.000) 7.909 16.981 ( 2.893 -5.011 0.000) 5.787======================= Grid point 211 (25/144) =======================q-point: ( 0.00 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.559 ( 0.000 0.000 27.058) 27.058 0.559 ( 0.000 -0.000 27.058) 27.058 0.892 ( 0.000 0.000 43.368) 43.368 2.903 ( -0.000 0.000 -7.311) 7.311 2.903 ( 0.000 0.000 -7.311) 7.311 3.825 ( 0.000 -0.000 1.267) 1.267 3.825 ( 0.000 -0.000 1.267) 1.267 5.064 ( 0.000 0.000 -20.892) 20.892 6.020 ( -0.000 0.000 11.137) 11.137 10.971 ( 0.000 0.000 2.541) 2.541 10.971 ( -0.000 -0.000 2.541) 2.541 13.106 ( 0.000 0.000 -2.116) 2.116 13.106 ( 0.000 0.000 -2.116) 2.116 14.353 ( 0.000 0.000 -0.733) 0.733 17.952 ( -0.000 0.000 1.415) 1.415======================= Grid point 212 (26/144) =======================q-point: ( 0.07 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.695 ( 18.634 10.758 12.149) 24.709 0.779 ( 12.499 7.216 22.602) 26.817 1.303 ( 26.577 15.344 29.459) 42.540 2.894 ( 0.246 0.142 -8.134) 8.139 3.056 ( 11.195 6.464 -5.917) 14.217 3.835 ( 0.711 0.411 1.312) 1.548 3.962 ( 7.694 4.442 -5.868) 10.647 4.844 ( -14.558 -8.405 -5.093) 17.565 5.469 ( -15.295 -8.831 20.894) 27.358 10.936 ( -2.377 -1.372 1.836) 3.302 12.365 ( 28.315 16.347 -46.952) 57.214 13.078 ( 11.289 6.518 -23.002) 26.439 13.088 ( -1.795 -1.036 -1.424) 2.515 14.546 ( 17.231 9.948 -2.475) 20.050 17.394 ( -25.118 -14.502 32.121) 43.278======================= Grid point 213 (27/144) =======================q-point: ( 0.14 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.116 ( 15.422 8.904 17.046) 24.651 1.218 ( 22.869 13.203 2.940) 26.570 2.015 ( 31.887 18.410 15.240) 39.849 2.916 ( 1.639 0.946 -8.500) 8.709 3.397 ( 16.633 9.603 -4.757) 19.786 3.861 ( 1.467 0.847 1.255) 2.108 4.104 ( 3.883 2.242 -4.225) 6.160 4.589 ( -6.449 -3.723 -0.862) 7.496 5.252 ( -6.520 -3.764 4.702) 8.876 10.845 ( -5.695 -3.288 0.930) 6.641 12.143 ( -22.365 -12.912 -2.424) 25.938 13.035 ( -2.250 -1.299 -0.388) 2.627 13.323 ( -1.636 -0.944 -35.327) 35.377 15.091 ( 23.986 13.849 -6.335) 28.412 17.094 ( -2.412 -1.393 24.414) 24.573======================= Grid point 214 (28/144) =======================q-point: ( 0.21 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.499 ( 16.486 9.518 12.365) 22.700 1.744 ( 21.204 12.242 1.681) 24.542 2.767 ( 30.417 17.561 6.082) 35.645 2.971 ( 2.900 1.674 -8.264) 8.916 3.798 ( 15.658 9.040 -7.615) 19.618 3.905 ( 2.254 1.301 1.073) 2.815 4.144 ( -0.100 -0.058 2.554) 2.557 4.517 ( -0.008 -0.005 -0.938) 0.938 5.121 ( -4.207 -2.429 -0.418) 4.876 10.646 ( -11.352 -6.554 0.124) 13.109 11.609 ( -20.903 -12.068 0.007) 24.136 13.006 ( 0.247 0.143 0.523) 0.596 13.114 ( -13.429 -7.753 -19.941) 25.261 15.581 ( 17.050 9.844 -3.544) 20.004 17.143 ( 4.513 2.606 14.382) 15.297======================= Grid point 215 (29/144) =======================q-point: ( 0.29 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.885 ( 15.606 9.010 8.039) 19.732 2.225 ( 19.164 11.064 0.836) 22.144 3.050 ( 3.658 2.112 -6.964) 8.145 3.415 ( 22.997 13.277 0.827) 26.567 3.965 ( 2.619 1.512 0.612) 3.085 3.992 ( -1.583 -0.914 -10.477) 10.635 4.205 ( 6.765 3.906 7.001) 10.490 4.586 ( 6.235 3.600 1.185) 7.297 5.074 ( 0.654 0.377 -1.290) 1.494 10.306 ( -16.827 -9.715 -0.246) 19.431 11.193 ( -13.589 -7.846 -1.898) 15.806 12.744 ( -17.074 -9.858 -10.229) 22.211 13.056 ( 3.901 2.252 0.832) 4.581 15.915 ( 11.409 6.587 -1.387) 13.247 17.252 ( 3.968 2.291 8.717) 9.848======================= Grid point 216 (30/144) =======================q-point: ( 0.36 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.218 ( 11.886 6.863 3.412) 14.143 2.650 ( 16.379 9.457 -0.487) 18.919 3.143 ( 4.126 2.382 -3.931) 6.176 3.723 ( -1.969 -1.137 -3.850) 4.471 3.985 ( 7.250 4.186 -0.258) 8.376 4.023 ( 2.146 1.239 -0.250) 2.490 4.321 ( 2.968 1.713 0.171) 3.431 4.795 ( 9.877 5.702 0.595) 11.420 5.151 ( 5.291 3.055 2.047) 6.443 9.884 ( -17.589 -10.155 -0.288) 20.313 10.976 ( -4.543 -2.623 -3.519) 6.317 12.326 ( -17.572 -10.145 -3.648) 20.616 13.174 ( 5.420 3.129 0.621) 6.290 16.138 ( 7.677 4.432 0.231) 8.867 17.316 ( 1.306 0.754 4.347) 4.601======================= Grid point 217 (31/144) =======================q-point: ( 0.43 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.425 ( 5.126 2.960 -1.511) 6.109 2.985 ( 11.107 6.413 -3.641) 13.332 3.246 ( 4.448 2.568 0.697) 5.183 3.543 ( -9.179 -5.299 -1.119) 10.658 4.059 ( 0.754 0.435 -1.462) 1.701 4.168 ( 5.614 3.241 -0.531) 6.505 4.373 ( 1.708 0.986 0.003) 1.972 5.000 ( 6.748 3.896 -1.546) 7.944 5.286 ( 5.112 2.951 6.117) 8.501 9.526 ( -11.382 -6.571 -0.272) 13.146 10.967 ( 3.158 1.823 -3.854) 5.306 11.941 ( -13.846 -7.994 0.509) 15.996 13.288 ( 3.715 2.145 0.293) 4.300 16.288 ( 4.965 2.866 1.972) 6.063 17.312 ( -1.630 -0.941 0.221) 1.895======================= Grid point 218 (32/144) =======================q-point: (-0.50 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.455 ( -2.544 -1.469 -4.687) 5.532 3.088 ( -5.010 -2.893 -10.377) 11.881 3.343 ( 3.368 1.944 4.549) 5.984 3.408 ( 0.351 0.202 2.978) 3.005 4.055 ( -1.143 -0.660 -2.811) 3.105 4.247 ( 1.363 0.787 0.278) 1.598 4.409 ( 1.375 0.794 0.943) 1.846 5.100 ( 1.571 0.907 -2.623) 3.190 5.357 ( 0.385 0.222 8.607) 8.619 9.386 ( 0.116 0.067 -0.227) 0.264 11.063 ( 2.914 1.683 -2.841) 4.404 11.744 ( -0.550 -0.318 2.219) 2.308 13.333 ( -0.110 -0.063 0.105) 0.165 16.377 ( 2.566 1.482 4.051) 5.019 17.240 ( -4.377 -2.527 -3.767) 6.304======================= Grid point 220 (33/144) =======================q-point: (-0.43 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.314 ( -9.007 -5.200 -4.947) 11.518 2.840 ( -13.465 -7.774 -8.732) 17.832 3.392 ( 0.564 0.326 5.900) 5.936 3.462 ( 1.636 0.945 -3.195) 3.712 4.009 ( -2.571 -1.484 -3.809) 4.829 4.234 ( -2.597 -1.499 2.354) 3.812 4.445 ( 1.748 1.009 2.015) 2.852 5.079 ( -3.286 -1.897 -2.727) 4.673 5.297 ( -5.123 -2.958 9.559) 11.242 9.533 ( 11.750 6.784 -0.039) 13.567 11.077 ( -0.078 -0.045 -0.121) 0.151 11.943 ( 15.471 8.932 0.905) 17.887 13.282 ( -4.038 -2.332 0.078) 4.664 16.411 ( 0.349 0.202 6.679) 6.691 17.103 ( -7.263 -4.193 -7.695) 11.382======================= Grid point 221 (34/144) =======================q-point: (-0.36 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.041 ( -13.705 -7.912 -3.148) 16.135 2.483 ( -16.409 -9.474 -6.827) 20.140 3.365 ( -2.745 -1.585 4.747) 5.708 3.438 ( -4.290 -2.477 -9.461) 10.680 3.943 ( -2.695 -1.556 -3.631) 4.782 4.120 ( -6.955 -4.015 4.061) 8.999 4.491 ( 1.971 1.138 3.580) 4.242 4.933 ( -9.363 -5.406 1.246) 10.883 5.160 ( -4.899 -2.828 5.533) 7.913 9.903 ( 18.298 10.565 0.393) 21.133 11.135 ( 5.712 3.298 2.085) 6.917 12.389 ( 20.795 12.006 -1.369) 24.051 13.157 ( -5.997 -3.462 0.032) 6.924 16.397 ( -1.446 -0.835 10.875) 11.003 16.889 ( -10.848 -6.263 -12.418) 17.638======================= Grid point 222 (35/144) =======================q-point: (-0.29 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.678 ( -16.439 -9.491 -0.136) 18.983 2.064 ( -18.737 -10.818 -4.503) 22.099 3.226 ( -14.121 -8.153 -8.879) 18.566 3.269 ( -5.112 -2.951 1.786) 6.167 3.888 ( -1.900 -1.097 -2.189) 3.100 3.916 ( -9.984 -5.764 0.991) 11.571 4.516 ( -1.264 -0.729 5.247) 5.446 4.669 ( -10.356 -5.979 4.507) 12.780 5.101 ( -0.044 -0.025 0.514) 0.516 10.345 ( 17.706 10.222 1.143) 20.477 11.359 ( 12.951 7.478 3.840) 15.440 12.892 ( 20.809 12.014 -5.480) 24.645 13.024 ( -4.603 -2.658 -0.327) 5.325 16.332 ( -5.441 -3.141 18.149) 19.206 16.596 ( -12.320 -7.113 -18.969) 23.711======================= Grid point 223 (36/144) =======================q-point: (-0.21 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.276 ( -17.046 -9.842 3.933) 20.072 1.598 ( -20.281 -11.709 -1.074) 23.443 2.764 ( -24.221 -13.984 1.152) 27.992 3.139 ( -5.456 -3.150 -1.446) 6.464 3.637 ( -13.658 -7.886 -5.345) 16.652 3.853 ( -1.104 -0.637 -0.610) 1.413 4.351 ( -8.681 -5.012 4.888) 11.152 4.582 ( 0.216 0.125 0.812) 0.849 5.150 ( 3.804 2.196 1.017) 4.509 10.701 ( 11.683 6.745 2.110) 13.654 11.734 ( 18.137 10.472 3.860) 21.296 12.961 ( -0.492 -0.284 -1.112) 1.249 13.344 ( 16.240 9.376 -13.292) 22.985 15.976 ( -23.980 -13.845 -3.239) 27.879 16.476 ( 2.241 1.294 5.858) 6.404======================= Grid point 224 (37/144) =======================q-point: (-0.14 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.888 ( -15.009 -8.666 10.095) 20.057 1.113 ( -19.926 -11.504 5.449) 23.645 2.109 ( -30.105 -17.381 13.496) 37.290 3.022 ( -4.167 -2.406 -4.070) 6.302 3.291 ( -14.431 -8.332 -7.548) 18.293 3.833 ( -0.556 -0.321 0.453) 0.786 4.170 ( -7.197 -4.155 -1.961) 8.538 4.633 ( 4.832 2.790 -0.147) 5.582 5.267 ( 5.926 3.422 5.530) 8.799 10.896 ( 5.070 2.927 2.818) 6.497 12.184 ( 18.336 10.586 -1.891) 21.256 12.994 ( 2.789 1.610 -1.925) 3.752 13.586 ( 1.235 0.713 -29.545) 29.579 15.269 ( -34.258 -19.779 -14.461) 42.118 16.678 ( 15.853 9.153 27.489) 33.026======================= Grid point 225 (38/144) =======================q-point: (-0.07 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.600 ( -8.071 -4.660 20.311) 22.347 0.702 ( -12.577 -7.261 19.836) 24.584 1.378 ( -29.949 -17.291 26.960) 43.849 2.944 ( -2.445 -1.412 -5.990) 6.622 3.003 ( -8.839 -5.103 -7.877) 12.893 3.825 ( -0.172 -0.100 1.026) 1.046 3.980 ( -8.939 -5.161 -5.386) 11.643 4.853 ( 13.505 7.797 -5.240) 16.451 5.473 ( 14.933 8.622 21.021) 27.188 10.966 ( 1.228 0.709 2.922) 3.248 12.351 ( -25.679 -14.826 -43.532) 52.671 13.065 ( 2.720 1.570 -2.294) 3.889 13.214 ( -24.305 -14.032 -28.923) 40.301 14.552 ( -19.237 -11.107 -3.709) 22.521 17.290 ( 35.491 20.491 35.549) 54.252======================= Grid point 227 (39/144) =======================q-point: ( 0.07 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.909 ( 16.099 9.447 17.097) 25.313 1.033 ( 15.633 19.867 4.773) 25.726 1.866 ( 14.086 32.829 17.700) 39.868 2.952 ( -1.524 4.874 -6.958) 8.630 3.250 ( 11.585 12.328 -5.855) 17.902 3.841 ( 1.313 0.429 0.803) 1.597 4.099 ( 1.860 7.295 -4.318) 8.679 4.653 ( -5.767 -7.155 -0.396) 9.199 5.301 ( -4.447 -6.731 7.583) 11.072 10.901 ( -4.097 -3.157 2.168) 5.608 12.284 ( -11.133 -17.963 -5.867) 21.933 13.001 ( -1.663 -4.498 -3.294) 5.818 13.474 ( -4.134 12.748 -36.556) 38.935 14.988 ( 12.759 31.751 -9.939) 35.633 16.963 ( 4.070 -20.514 30.044) 36.606======================= Grid point 228 (40/144) =======================q-point: ( 0.14 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.302 ( 16.545 10.633 14.410) 24.381 1.550 ( 18.390 18.118 0.092) 25.816 2.504 ( 21.919 25.817 7.322) 34.650 2.999 ( 0.087 7.181 -6.775) 9.873 3.617 ( 14.727 10.898 -5.078) 19.012 3.881 ( 2.240 1.327 -0.264) 2.617 4.174 ( -0.446 4.644 0.889) 4.749 4.538 ( -2.561 -0.872 -0.982) 2.878 5.166 ( -4.327 -4.231 1.114) 6.153 10.747 ( -7.866 -6.867 1.105) 10.500 11.804 ( -18.034 -18.499 0.914) 25.851 12.918 ( -0.839 -7.627 -3.531) 8.447 13.364 ( -12.083 0.752 -19.800) 23.208 15.498 ( 10.849 23.839 -6.764) 27.051 16.976 ( 10.996 -8.042 17.538) 22.207======================= Grid point 229 (41/144) =======================q-point: ( 0.21 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.710 ( 16.067 11.586 10.745) 22.535 2.039 ( 16.792 15.675 -0.254) 22.972 3.014 ( 7.224 6.397 -6.947) 11.890 3.214 ( 16.076 20.123 1.179) 25.783 3.901 ( 6.294 1.114 1.220) 6.508 3.967 ( 4.855 3.543 -11.802) 13.244 4.209 ( -0.320 7.200 8.874) 11.432 4.540 ( 2.211 2.177 0.529) 3.148 5.077 ( -1.560 -1.575 -1.562) 2.712 10.465 ( -13.273 -11.535 0.261) 17.587 11.337 ( -14.612 -13.406 -0.177) 19.831 12.776 ( -4.662 -13.814 -6.408) 15.926 13.181 ( -8.699 5.118 -5.961) 11.722 15.863 ( 7.154 16.525 -3.684) 18.380 17.114 ( 10.402 -4.413 10.949) 15.734======================= Grid point 230 (42/144) =======================q-point: ( 0.29 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.096 ( 13.195 11.702 6.927) 18.948 2.467 ( 15.131 11.901 -1.027) 19.278 3.134 ( 2.452 5.852 -5.627) 8.481 3.679 ( 11.340 10.812 -2.674) 15.894 3.940 ( 0.656 -1.121 -1.095) 1.699 4.023 ( 0.720 3.188 -2.462) 4.092 4.310 ( 1.677 5.168 2.834) 6.128 4.681 ( 8.702 5.434 1.882) 10.430 5.094 ( 3.458 1.427 -0.260) 3.750 10.055 ( -16.266 -15.041 -0.099) 22.154 11.033 ( -7.326 -7.121 -2.272) 10.466 12.462 ( -12.197 -15.272 -4.598) 20.079 13.183 ( 0.034 7.665 -0.481) 7.680 16.108 ( 4.518 11.510 -1.695) 12.481 17.231 ( 6.951 -3.545 6.553) 10.189======================= Grid point 231 (43/144) =======================q-point: ( 0.36 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.394 ( 6.673 10.293 2.114) 12.448 2.810 ( 12.796 5.603 -2.235) 14.147 3.248 ( 3.041 7.208 -1.133) 7.904 3.678 ( -9.298 -1.524 -3.236) 9.962 4.060 ( 2.465 3.106 -1.274) 4.165 4.098 ( 5.621 4.994 -0.378) 7.529 4.366 ( 0.865 2.434 0.275) 2.598 4.901 ( 8.833 4.371 -0.280) 9.860 5.208 ( 6.152 2.103 3.729) 7.495 9.627 ( -12.705 -14.944 -0.130) 19.615 10.932 ( 0.718 -1.466 -3.329) 3.707 12.077 ( -13.257 -13.240 -0.565) 18.744 13.287 ( 1.921 7.101 0.084) 7.356 16.272 ( 2.808 8.108 0.236) 8.584 17.282 ( 2.776 -3.491 2.442) 5.085======================= Grid point 232 (44/144) =======================q-point: ( 0.43 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.523 ( -2.083 6.260 -2.765) 7.153 3.020 ( 7.289 -1.169 -3.317) 8.093 3.384 ( 3.229 6.115 2.946) 7.517 3.484 ( -10.482 2.431 -2.104) 10.964 4.085 ( -1.461 2.086 -2.173) 3.348 4.220 ( 3.117 1.820 -0.634) 3.665 4.401 ( 0.812 1.612 0.723) 1.944 5.056 ( 4.750 1.541 -2.074) 5.407 5.315 ( 3.923 -0.413 6.904) 7.951 9.350 ( -2.414 -10.383 -0.102) 10.661 10.999 ( 5.241 1.081 -3.110) 6.189 11.769 ( -6.725 -8.179 2.028) 10.781 13.368 ( -0.538 5.238 -0.045) 5.266 16.380 ( 1.287 5.943 2.354) 6.521 17.258 ( -1.153 -4.006 -1.549) 4.447======================= Grid point 233 (45/144) =======================q-point: (-0.50 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.458 ( -9.149 1.369 -4.321) 10.210 2.989 ( -8.214 -3.897 -6.263) 11.040 3.368 ( 0.080 -1.565 2.721) 3.140 3.515 ( -1.105 9.694 0.327) 9.762 4.055 ( -3.314 0.542 -3.588) 4.914 4.252 ( -0.406 -0.285 0.948) 1.070 4.431 ( 1.020 1.310 1.564) 2.281 5.098 ( -0.345 -0.961 -2.763) 2.945 5.317 ( -1.229 -4.151 8.665) 9.687 9.353 ( 10.445 -3.000 -0.023) 10.867 11.057 ( 0.993 -2.117 -1.201) 2.629 11.760 ( 10.392 1.603 1.965) 10.697 13.365 ( -4.521 2.902 -0.152) 5.374 16.442 ( -0.561 4.954 4.650) 6.817 17.158 ( -4.595 -5.337 -5.246) 8.781======================= Grid point 234 (46/144) =======================q-point: (-0.43 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.241 ( -14.276 -2.040 -2.768) 14.685 2.716 ( -16.531 -3.567 -6.529) 18.128 3.362 ( 0.117 -2.709 1.134) 2.939 3.548 ( -4.968 6.499 -3.016) 8.719 3.988 ( -3.770 -0.737 -4.174) 5.672 4.195 ( -4.759 -2.173 3.083) 6.073 4.468 ( 1.682 1.089 2.736) 3.391 5.024 ( -5.873 -3.491 -1.177) 6.933 5.202 ( -4.465 -5.785 7.610) 10.551 9.637 ( 19.809 3.586 0.185) 20.132 11.056 ( 3.363 -1.958 1.037) 4.027 12.097 ( 20.620 5.445 0.360) 21.330 13.276 ( -7.455 1.727 -0.278) 7.658 16.465 ( -2.739 5.345 7.583) 9.673 16.981 ( -7.912 -7.707 -8.933) 14.206======================= Grid point 235 (47/144) =======================q-point: (-0.36 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.922 ( -17.901 -3.496 0.429) 18.244 2.348 ( -20.469 -3.379 -5.552) 21.476 3.288 ( -4.580 -4.852 -3.309) 7.447 3.458 ( -11.138 3.406 -4.697) 12.559 3.916 ( -3.004 -1.332 -2.493) 4.125 4.044 ( -8.593 -2.798 2.627) 9.411 4.505 ( 1.337 -0.059 4.156) 4.366 4.803 ( -11.604 -7.044 4.724) 14.373 5.101 ( -1.400 -2.554 1.278) 3.180 10.077 ( 22.094 6.382 0.650) 23.007 11.174 ( 11.130 0.249 2.748) 11.467 12.535 ( 22.366 1.787 -1.861) 22.514 13.169 ( -6.540 4.504 -1.160) 8.025 16.455 ( -5.820 6.591 13.602) 16.197 16.717 ( -10.788 -10.105 -14.717) 20.859======================= Grid point 236 (48/144) =======================q-point: (-0.29 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.549 ( -19.826 -2.734 4.659) 20.548 1.925 ( -23.336 -2.564 -3.733) 23.772 3.048 ( -17.462 -7.283 -5.567) 19.722 3.254 ( -11.191 -0.262 -0.390) 11.201 3.805 ( -9.699 -3.367 -0.174) 10.268 3.895 ( -4.341 0.847 -3.617) 5.714 4.447 ( -7.582 -5.680 7.058) 11.814 4.584 ( -2.721 -2.371 2.162) 4.208 5.100 ( 2.640 -0.202 -0.380) 2.675 10.500 ( 17.626 4.718 1.470) 18.305 11.454 ( 18.857 1.567 3.782) 19.296 12.832 ( 11.357 -6.025 -2.453) 13.088 13.230 ( 6.460 10.133 -6.729) 13.772 16.239 ( -19.359 -9.635 0.952) 21.645 16.548 ( -3.304 6.842 -0.026) 7.598======================= Grid point 237 (49/144) =======================q-point: (-0.21 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.182 ( -19.603 1.235 10.271) 22.165 1.473 ( -25.321 -0.417 -0.760) 25.335 2.530 ( -30.336 -7.580 5.785) 31.800 3.079 ( -6.495 -3.424 -3.784) 8.260 3.539 ( -16.593 -0.554 -5.669) 17.543 3.857 ( -1.812 0.869 -0.591) 2.095 4.251 ( -6.661 -4.537 2.339) 8.392 4.573 ( 2.156 -1.180 -0.153) 2.463 5.179 ( 5.696 0.449 1.778) 5.984 10.778 ( 10.351 0.803 2.201) 10.613 11.858 ( 23.827 1.448 2.415) 23.993 12.915 ( 5.471 -2.264 -2.399) 6.389 13.475 ( 10.025 1.033 -18.099) 20.715 15.678 ( -28.951 -13.591 -9.887) 33.476 16.652 ( 2.501 14.862 16.532) 22.370======================= Grid point 242 (50/144) =======================q-point: ( 0.14 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.570 ( 14.026 15.112 10.482) 23.129 1.939 ( 14.782 19.277 -2.623) 24.433 2.963 ( 9.079 16.465 -4.756) 19.395 3.227 ( 6.111 15.246 -1.153) 16.466 3.802 ( 7.352 6.307 0.026) 9.687 3.924 ( 3.896 3.094 -6.564) 8.236 4.319 ( -1.666 9.571 7.503) 12.274 4.547 ( -0.523 1.679 0.807) 1.934 5.091 ( -2.278 -2.711 -1.099) 3.708 10.537 ( -9.346 -14.079 1.218) 16.943 11.433 ( -13.230 -16.592 2.186) 21.334 12.751 ( -6.667 -8.940 -3.509) 11.691 13.319 ( -4.302 -3.916 -8.660) 10.433 16.001 ( 1.373 23.824 -6.954) 24.856 16.816 ( 14.648 -6.836 11.254) 19.696======================= Grid point 243 (51/144) =======================q-point: ( 0.21 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.979 ( 14.437 14.193 9.133) 22.210 2.370 ( 12.581 16.278 -2.629) 20.740 3.154 ( 2.576 6.633 -6.819) 9.855 3.602 ( 12.574 16.374 -3.377) 20.919 3.906 ( 2.118 -0.204 1.623) 2.676 4.032 ( 2.764 3.906 -6.069) 7.728 4.380 ( -1.919 7.039 6.240) 9.600 4.619 ( 4.508 6.282 3.361) 8.431 5.062 ( 0.923 0.119 -1.839) 2.061 10.153 ( -14.170 -18.892 0.402) 23.618 11.091 ( -9.048 -9.896 0.057) 13.409 12.486 ( -9.235 -14.611 -2.980) 17.540 13.272 ( -1.157 4.249 -2.728) 5.180 16.221 ( -0.301 17.446 -5.419) 18.270 17.000 ( 12.749 -5.879 8.495) 16.409======================= Grid point 244 (52/144) =======================q-point: ( 0.29 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.360 ( 11.677 13.443 7.089) 19.165 2.702 ( 8.304 10.897 -3.800) 14.218 3.256 ( 3.049 4.746 -2.501) 6.171 3.818 ( -4.502 3.868 -4.580) 7.497 3.990 ( 8.572 5.512 -2.014) 10.389 4.110 ( 1.019 4.990 -0.537) 5.121 4.400 ( -1.258 3.516 2.214) 4.342 4.800 ( 7.355 5.839 2.224) 9.650 5.125 ( 4.716 1.310 0.609) 4.932 9.681 ( -14.216 -21.020 0.196) 25.376 10.919 ( -2.368 -3.588 -1.675) 4.613 12.142 ( -11.113 -15.789 -0.415) 19.313 13.344 ( 1.251 7.862 -0.756) 7.996 16.362 ( -0.925 12.552 -3.091) 12.960 17.136 ( 8.495 -5.049 4.893) 11.027======================= Grid point 245 (53/144) =======================q-point: ( 0.36 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.633 ( 2.201 12.398 2.467) 12.831 2.890 ( 6.263 2.665 -2.904) 7.400 3.362 ( 3.731 2.174 3.130) 5.333 3.723 ( -9.272 6.695 -4.847) 12.421 4.143 ( -0.097 5.110 -2.006) 5.490 4.179 ( 3.540 2.575 -1.528) 4.636 4.416 ( -0.305 2.343 1.194) 2.647 4.971 ( 6.515 2.485 -0.635) 7.002 5.224 ( 5.087 -0.735 3.864) 6.430 9.276 ( -6.554 -18.525 0.251) 19.652 10.924 ( 3.722 0.785 -2.119) 4.355 11.800 ( -8.973 -13.491 1.904) 16.315 13.444 ( 0.107 7.780 -0.481) 7.795 16.457 ( -0.972 9.500 -0.403) 9.559 17.192 ( 3.435 -4.888 0.922) 6.044======================= Grid point 246 (54/144) =======================q-point: ( 0.43 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.659 ( -8.754 6.210 -2.647) 11.055 3.015 ( 3.594 1.824 0.840) 4.117 3.366 ( -2.266 -3.638 2.471) 4.947 3.693 ( -5.133 12.390 -3.324) 13.817 4.139 ( -4.041 2.831 -3.414) 6.000 4.245 ( 1.345 0.835 -0.566) 1.681 4.436 ( 0.176 1.702 1.526) 2.293 5.069 ( 2.874 -0.089 -2.175) 3.605 5.263 ( 1.865 -4.542 6.096) 7.828 9.116 ( 6.827 -11.649 0.302) 13.505 11.008 ( 2.763 -0.226 -1.336) 3.077 11.618 ( 2.824 -6.267 2.775) 7.413 13.486 ( -3.539 5.804 -0.592) 6.823 16.527 ( -1.284 8.138 2.027) 8.484 17.156 ( -1.393 -5.749 -2.573) 6.450======================= Grid point 248 (55/144) =======================q-point: (-0.50 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.495 ( -13.744 2.058 -1.319) 13.960 2.966 ( -11.647 1.503 -2.103) 11.930 3.311 ( 1.590 -3.664 0.635) 4.045 3.732 ( -5.108 10.652 -1.891) 11.964 4.068 ( -5.540 0.442 -4.995) 7.472 4.241 ( -2.082 -0.659 1.255) 2.519 4.458 ( 0.672 1.175 2.154) 2.544 5.069 ( -2.143 -1.799 -1.855) 3.357 5.195 ( -2.183 -7.081 6.683) 9.979 9.280 ( 19.533 -3.598 0.336) 19.864 10.993 ( 0.027 -3.655 0.321) 3.669 11.793 ( 17.086 1.275 1.840) 17.232 13.438 ( -7.060 3.733 -0.692) 8.016 16.581 ( -2.004 8.290 3.887) 9.373 17.023 ( -5.801 -7.587 -5.071) 10.814======================= Grid point 249 (56/144) =======================q-point: (-0.43 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.228 ( -17.502 0.788 2.202) 17.658 2.691 ( -18.844 0.488 -4.081) 19.287 3.296 ( -0.675 -3.177 -2.699) 4.223 3.706 ( -9.397 8.358 -3.641) 13.093 3.967 ( -4.513 -1.535 -4.318) 6.432 4.155 ( -6.093 -1.459 2.353) 6.692 4.482 ( 1.019 0.049 3.183) 3.343 4.923 ( -9.295 -6.410 4.558) 12.176 5.098 ( -1.691 -3.244 0.787) 3.742 9.688 ( 25.711 1.539 0.398) 25.760 11.002 ( 5.779 -2.996 1.351) 6.648 12.162 ( 21.048 1.130 0.415) 21.082 13.334 ( -7.570 3.123 -1.098) 8.262 16.632 ( -2.754 10.218 5.658) 12.000 16.790 ( -10.188 -10.126 -6.686) 15.844======================= Grid point 250 (57/144) =======================q-point: (-0.36 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.902 ( -19.932 1.579 6.292) 20.961 2.331 ( -22.039 1.058 -4.089) 22.440 3.197 ( -6.850 -3.452 -6.492) 10.049 3.541 ( -16.656 3.805 -4.118) 17.574 3.889 ( -3.263 -0.690 1.025) 3.489 4.019 ( -7.277 0.213 -2.612) 7.734 4.476 ( -1.300 -3.114 5.094) 6.110 4.666 ( -10.250 -5.315 5.628) 12.845 5.064 ( 0.311 -0.952 -1.608) 1.895 10.164 ( 23.918 1.897 0.715) 24.004 11.148 ( 13.677 -2.399 2.125) 14.048 12.516 ( 18.042 -2.054 -1.782) 18.246 13.270 ( -2.383 3.394 -2.970) 5.101 16.449 ( -15.511 -11.687 -6.497) 20.479 16.702 ( -2.605 13.129 7.037) 15.122======================= Grid point 258 (58/144) =======================q-point: ( 0.21 0.21 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.276 ( 12.546 14.196 6.590) 20.059 2.700 ( 8.778 15.567 -3.206) 18.156 3.253 ( 0.613 2.438 -3.773) 4.534 3.866 ( 11.874 8.157 -5.460) 15.406 3.919 ( -1.287 3.182 -2.280) 4.121 4.135 ( 2.272 5.499 -0.027) 5.950 4.461 ( -1.666 1.592 3.368) 4.081 4.800 ( 1.325 10.103 5.564) 11.609 5.078 ( 1.729 1.157 -1.564) 2.603 9.702 ( -14.091 -23.972 0.430) 27.810 10.945 ( -4.922 -4.081 0.280) 6.400 12.163 ( -10.375 -16.782 0.205) 19.731 13.374 ( 3.672 5.798 -1.372) 6.999 16.552 ( -4.398 13.934 -7.223) 16.300 16.894 ( 12.526 -3.911 7.416) 15.073======================= Grid point 259 (59/144) =======================q-point: ( 0.29 0.21 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.627 ( 11.304 11.935 6.304) 17.606 2.918 ( -0.366 10.025 -4.192) 10.872 3.298 ( 4.000 -0.552 2.185) 4.591 3.910 ( -3.938 5.200 -3.807) 7.553 4.111 ( 6.918 5.233 -4.616) 9.826 4.212 ( 0.492 4.965 -1.211) 5.134 4.455 ( -1.068 1.813 2.156) 3.013 4.914 ( 2.856 5.124 2.420) 6.345 5.136 ( 3.667 -0.478 0.473) 3.728 9.221 ( -11.247 -22.378 0.555) 25.051 10.894 ( 0.647 1.226 -0.594) 1.508 11.811 ( -9.535 -16.163 2.003) 18.872 13.503 ( 2.481 7.319 -0.931) 7.784 16.604 ( -3.469 10.613 -3.734) 11.773 17.040 ( 7.968 -4.065 3.386) 9.564======================= Grid point 260 (60/144) =======================q-point: ( 0.36 0.21 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.879 ( -4.391 10.287 1.514) 11.287 2.942 ( 5.079 3.282 0.623) 6.079 3.346 ( 1.296 -2.893 4.666) 5.641 3.903 ( -4.733 9.080 -4.873) 11.340 4.200 ( 0.963 -0.329 -2.377) 2.585 4.270 ( -1.294 6.781 -3.245) 7.628 4.458 ( -0.583 1.646 1.755) 2.475 5.008 ( 3.769 1.268 -0.581) 4.019 5.174 ( 2.699 -4.020 2.679) 5.534 8.906 ( -0.316 -16.220 0.660) 16.236 10.969 ( 3.278 3.724 -0.350) 4.974 11.528 ( -3.628 -12.688 2.947) 13.522 13.591 ( -0.846 6.056 -1.010) 6.197 16.653 ( -2.566 9.342 -0.666) 9.711 17.087 ( 2.671 -5.341 -0.237) 5.976======================= Grid point 261 (61/144) =======================q-point: (-0.57 0.21 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.759 ( -12.088 3.771 -0.387) 12.669 3.110 ( 2.145 6.730 4.360) 8.301 3.264 ( -3.660 -6.368 1.086) 7.424 3.921 ( -4.256 8.763 -3.261) 10.274 4.174 ( -3.648 -0.023 -4.622) 5.889 4.280 ( -3.014 2.931 -1.546) 4.479 4.466 ( -0.152 1.123 1.917) 2.227 5.063 ( 1.334 -0.483 -1.261) 1.899 5.142 ( 0.007 -6.308 3.857) 7.394 8.906 ( 14.301 -7.838 0.681) 16.322 10.992 ( -2.938 -1.155 0.436) 3.187 11.519 ( 12.412 -3.194 2.703) 13.098 13.588 ( -5.028 3.758 -1.081) 6.370 16.703 ( -2.141 8.352 0.927) 8.672 17.027 ( -2.413 -6.304 -2.190) 7.096======================= Grid point 262 (62/144) =======================q-point: (-0.50 0.21 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.547 ( -15.612 3.268 3.032) 16.236 2.998 ( -14.361 -0.588 -0.885) 14.400 3.251 ( 2.924 -0.594 -0.068) 2.985 3.919 ( -4.458 6.043 -1.680) 7.695 4.067 ( -8.104 -0.094 -7.117) 10.786 4.232 ( -3.939 -0.270 0.250) 3.956 4.473 ( 0.056 0.082 2.382) 2.384 4.991 ( -5.345 -6.045 4.584) 9.280 5.100 ( -0.724 -0.528 -0.828) 1.220 9.223 ( 25.086 -1.606 0.589) 25.144 10.924 ( -0.550 -2.687 0.505) 2.789 11.809 ( 19.279 0.376 1.987) 19.385 13.499 ( -7.704 1.821 -1.055) 7.986 16.731 ( -2.442 1.380 -2.884) 4.023 16.894 ( -6.454 -0.251 1.795) 6.704======================= Grid point 273 (63/144) =======================q-point: ( 0.29 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.837 ( 9.668 8.489 3.052) 13.223 3.099 ( -6.960 6.197 -0.854) 9.358 3.254 ( 5.549 -2.589 5.687) 8.357 4.012 ( 1.450 4.230 -3.344) 5.584 4.169 ( 1.278 0.496 -3.786) 4.026 4.326 ( 3.379 5.522 -3.849) 7.531 4.478 ( 0.103 0.555 1.921) 2.002 5.006 ( -1.471 3.640 2.072) 4.439 5.103 ( 0.972 -2.475 -0.192) 2.666 8.821 ( -8.637 -14.888 0.815) 17.231 10.969 ( 2.442 5.833 0.727) 6.365 11.490 ( -7.930 -14.399 2.727) 16.663 13.630 ( 2.751 4.603 -1.229) 5.502 16.783 ( -0.614 6.153 -2.393) 6.631 16.974 ( 3.322 -2.062 1.100) 4.062======================= Grid point 274 (64/144) =======================q-point: ( 0.36 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.981 ( -7.463 3.104 0.117) 8.084 3.068 ( 5.505 3.846 3.167) 7.424 3.274 ( -0.834 -2.738 6.478) 7.082 4.060 ( -2.867 5.681 -3.792) 7.408 4.166 ( 1.272 -2.741 -3.149) 4.364 4.393 ( -2.412 3.949 -4.407) 6.390 4.483 ( -0.433 0.771 1.676) 1.895 5.032 ( 1.359 1.190 -0.041) 1.807 5.080 ( 0.631 -4.019 1.077) 4.209 8.660 ( 3.790 -6.543 0.879) 7.612 11.073 ( -2.855 5.783 1.380) 6.595 11.294 ( 4.949 -9.174 2.655) 10.757 13.679 ( -1.351 2.295 -1.363) 2.992 16.829 ( -2.696 7.178 -0.662) 7.696 16.973 ( 1.626 -5.472 -0.794) 5.763======================= Grid point 422 (65/144) =======================q-point: ( 0.00 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.070 ( 0.000 0.000 23.080) 23.080 1.070 ( 0.000 -0.000 23.080) 23.080 1.717 ( -0.000 0.000 37.582) 37.582 2.707 ( 0.000 0.000 -11.475) 11.475 2.707 ( -0.000 -0.000 -11.475) 11.475 3.852 ( 0.000 0.000 1.247) 1.247 3.852 ( -0.000 -0.000 1.247) 1.247 4.591 ( -0.000 0.000 -24.702) 24.702 6.218 ( 0.000 -0.000 7.851) 7.851 11.034 ( 0.000 0.000 3.333) 3.333 11.034 ( 0.000 -0.000 3.333) 3.333 13.053 ( 0.000 0.000 -2.803) 2.803 13.053 ( -0.000 -0.000 -2.803) 2.803 14.335 ( -0.000 0.000 -0.892) 0.892 17.986 ( -0.000 -0.000 1.742) 1.742======================= Grid point 423 (66/144) =======================q-point: ( 0.07 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.076 ( 6.272 3.621 22.607) 23.739 1.225 ( 8.627 4.981 20.263) 22.580 1.890 ( 13.606 7.856 25.305) 29.786 2.689 ( 0.206 0.119 -11.367) 11.370 2.900 ( 13.501 7.795 -7.551) 17.322 3.861 ( 0.567 0.327 1.069) 1.253 3.923 ( 5.426 3.132 0.207) 6.268 4.535 ( -3.968 -2.291 -20.159) 20.673 5.838 ( -22.326 -12.890 13.307) 29.011 10.991 ( -2.908 -1.679 3.240) 4.667 11.752 ( 39.555 22.837 -14.518) 47.926 12.900 ( -11.116 -6.418 -4.043) 13.458 13.046 ( -1.112 -0.642 -2.552) 2.857 14.506 ( 14.867 8.583 -1.747) 17.256 17.734 ( -16.334 -9.430 8.043) 20.504======================= Grid point 424 (67/144) =======================q-point: ( 0.14 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.362 ( 16.357 9.444 12.241) 22.507 1.464 ( 11.201 6.467 15.815) 20.431 2.312 ( 20.821 12.021 9.162) 25.729 2.719 ( 2.369 1.367 -10.087) 10.451 3.283 ( 17.267 9.969 -3.244) 20.200 3.881 ( 1.166 0.673 0.665) 1.501 4.076 ( 6.936 4.005 0.928) 8.063 4.454 ( -1.840 -1.062 -11.326) 11.524 5.396 ( -14.447 -8.341 7.956) 18.482 10.884 ( -6.479 -3.741 2.655) 7.938 12.144 ( -10.962 -6.329 3.416) 13.110 12.743 ( 1.890 1.091 -21.629) 21.739 13.013 ( -1.289 -0.744 -1.697) 2.257 15.008 ( 24.676 14.247 -2.997) 28.651 17.413 ( -8.753 -5.054 8.631) 13.291======================= Grid point 425 (68/144) =======================q-point: ( 0.21 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.744 ( 12.052 6.958 10.377) 17.359 1.788 ( 18.511 10.687 3.800) 21.710 2.803 ( 4.691 2.708 -7.257) 9.056 2.833 ( 21.932 12.663 -3.520) 25.569 3.657 ( 13.035 7.526 -1.707) 15.148 3.916 ( 1.741 1.005 -0.019) 2.011 4.243 ( 7.017 4.051 5.900) 10.023 4.473 ( 3.538 2.043 -3.974) 5.699 5.134 ( -7.588 -4.381 1.818) 8.948 10.666 ( -12.082 -6.975 1.706) 14.054 11.674 ( -22.283 -12.865 6.364) 26.506 12.737 ( -4.361 -2.518 -15.826) 16.608 13.005 ( 0.990 0.572 -0.617) 1.299 15.551 ( 19.648 11.344 -0.427) 22.691 17.314 ( -0.698 -0.403 3.104) 3.207======================= Grid point 426 (69/144) =======================q-point: ( 0.29 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.020 ( 10.782 6.225 4.109) 13.111 2.217 ( 17.222 9.943 -1.115) 19.917 2.940 ( 6.783 3.916 -2.829) 8.327 3.299 ( 16.017 9.247 -12.796) 22.490 3.884 ( 6.579 3.798 1.852) 7.820 3.960 ( 1.840 1.062 -0.994) 2.346 4.366 ( 2.322 1.341 7.411) 7.881 4.623 ( 8.657 4.998 1.677) 10.136 5.064 ( 2.300 1.328 0.755) 2.761 10.312 ( -17.245 -9.956 0.794) 19.929 11.205 ( -16.059 -9.272 3.049) 18.792 12.552 ( -10.538 -6.084 -7.688) 14.394 13.067 ( 4.095 2.364 0.122) 4.730 15.934 ( 12.946 7.474 2.372) 15.135 17.325 ( 0.734 0.424 -1.020) 1.326======================= Grid point 427 (70/144) =======================q-point: ( 0.36 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.238 ( 7.219 4.168 -1.747) 8.517 2.591 ( 13.802 7.969 -5.027) 16.712 3.120 ( 8.087 4.669 2.020) 9.554 3.537 ( 3.563 2.057 -11.672) 12.375 3.997 ( 1.133 0.654 -2.200) 2.559 4.016 ( 5.323 3.073 2.978) 6.830 4.385 ( 0.457 0.264 4.544) 4.574 4.836 ( 8.521 4.920 2.249) 10.093 5.217 ( 9.007 5.200 4.712) 11.417 9.883 ( -17.790 -10.271 0.187) 20.543 10.940 ( -5.996 -3.462 0.172) 6.926 12.262 ( -13.321 -7.691 -2.275) 15.549 13.183 ( 5.256 3.035 0.302) 6.077 16.188 ( 8.769 5.063 3.897) 10.850 17.322 ( -1.240 -0.716 -3.354) 3.646======================= Grid point 428 (71/144) =======================q-point: ( 0.43 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.353 ( 2.335 1.348 -5.028) 5.706 2.840 ( 6.258 3.613 -9.569) 11.991 3.309 ( 7.454 4.304 5.196) 10.054 3.525 ( -2.552 -1.474 -0.693) 3.028 4.007 ( -0.371 -0.214 -3.495) 3.521 4.134 ( 4.247 2.452 -1.886) 5.254 4.410 ( 1.515 0.875 2.877) 3.368 5.006 ( 5.435 3.138 1.267) 6.402 5.421 ( 7.086 4.091 6.898) 10.702 9.521 ( -11.480 -6.628 -0.151) 13.257 10.909 ( 2.605 1.504 -1.582) 3.399 11.955 ( -11.383 -6.572 0.910) 13.176 13.293 ( 3.529 2.037 0.192) 4.079 16.362 ( 5.996 3.462 4.784) 8.415 17.262 ( -3.771 -2.177 -4.727) 6.427======================= Grid point 429 (72/144) =======================q-point: (-0.50 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.348 ( -2.707 -1.563 -5.222) 6.086 2.858 ( -4.527 -2.614 -10.950) 12.134 3.454 ( 4.335 2.503 6.018) 7.828 3.479 ( -1.216 -0.702 3.728) 3.983 3.978 ( -2.047 -1.182 -4.557) 5.134 4.213 ( 2.424 1.400 -3.225) 4.270 4.446 ( 1.415 0.817 2.261) 2.790 5.080 ( 0.671 0.388 0.223) 0.807 5.524 ( 1.234 0.713 7.342) 7.479 9.380 ( 0.144 0.083 -0.283) 0.328 11.000 ( 3.315 1.914 -3.004) 4.866 11.795 ( -0.255 -0.147 2.511) 2.529 13.336 ( -0.137 -0.079 0.130) 0.205 16.474 ( 3.411 1.970 4.976) 6.347 17.147 ( -5.787 -3.341 -4.847) 8.255======================= Grid point 431 (73/144) =======================q-point: (-0.43 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.228 ( -7.242 -4.181 -3.158) 8.939 2.666 ( -10.777 -6.222 -7.310) 14.432 3.431 ( -3.633 -2.097 0.081) 4.195 3.500 ( -0.752 -0.434 4.216) 4.305 3.922 ( -2.308 -1.332 -4.229) 4.998 4.243 ( -0.298 -0.172 -1.604) 1.641 4.481 ( 1.794 1.036 1.406) 2.504 5.040 ( -3.880 -2.240 -1.002) 4.591 5.475 ( -5.231 -3.020 7.223) 9.416 9.530 ( 11.937 6.892 -0.236) 13.785 11.041 ( 1.403 0.810 -3.172) 3.562 11.967 ( 13.289 7.672 1.232) 15.394 13.286 ( -3.930 -2.269 0.270) 4.547 16.523 ( 0.601 0.347 3.149) 3.224 16.990 ( -7.405 -4.276 -2.191) 8.827======================= Grid point 432 (74/144) =======================q-point: (-0.36 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.012 ( -10.664 -6.157 0.513) 12.324 2.371 ( -13.728 -7.926 -3.373) 16.207 3.288 ( -8.486 -4.899 -5.097) 11.045 3.417 ( -5.881 -3.396 -0.220) 6.795 3.881 ( -1.079 -0.623 -1.815) 2.201 4.179 ( -5.328 -3.076 1.422) 6.314 4.536 ( 2.541 1.467 0.923) 3.076 4.908 ( -6.953 -4.014 -2.284) 8.347 5.296 ( -8.893 -5.134 6.083) 11.935 9.907 ( 18.672 10.780 -0.061) 21.560 11.136 ( 7.487 4.323 -1.941) 8.860 12.342 ( 16.861 9.735 -2.996) 19.699 13.163 ( -5.973 -3.449 0.516) 6.917 16.492 ( -3.981 -2.299 -4.757) 6.615 16.805 ( -7.431 -4.290 7.299) 11.265======================= Grid point 433 (75/144) =======================q-point: (-0.29 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.734 ( -12.439 -7.182 5.424) 15.353 2.027 ( -14.884 -8.593 1.409) 17.244 3.030 ( -13.080 -7.552 -9.317) 17.747 3.244 ( -8.205 -4.737 -4.306) 10.407 3.864 ( -0.451 -0.260 0.086) 0.528 3.983 ( -11.274 -6.509 4.294) 13.708 4.560 ( -1.900 -1.097 -0.074) 2.195 4.717 ( -8.844 -5.106 -0.201) 10.215 5.128 ( -3.162 -1.826 1.794) 4.068 10.361 ( 18.355 10.597 0.297) 21.197 11.406 ( 14.854 8.576 0.667) 17.165 12.723 ( 14.420 8.325 -10.040) 19.443 13.026 ( -4.985 -2.878 0.535) 5.781 16.263 ( -15.976 -9.224 -13.087) 22.618 16.709 ( 0.185 0.107 17.808) 17.810======================= Grid point 434 (76/144) =======================q-point: (-0.21 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.438 ( -12.000 -6.928 11.293) 17.876 1.679 ( -13.994 -8.079 9.155) 18.572 2.677 ( -16.313 -9.418 -9.435) 21.067 3.048 ( -7.849 -4.532 -7.192) 11.570 3.644 ( -16.923 -9.771 5.555) 20.316 3.856 ( -0.270 -0.156 0.874) 0.928 4.395 ( -10.603 -6.122 -0.601) 12.258 4.555 ( -4.296 -2.481 -3.389) 6.008 5.181 ( 6.735 3.889 1.778) 7.978 10.735 ( 12.548 7.244 1.040) 14.526 11.807 ( 17.732 10.237 3.456) 20.765 12.948 ( -1.349 -0.779 -0.077) 1.560 12.989 ( 7.021 4.054 -19.441) 21.064 15.750 ( -26.633 -15.377 -11.346) 32.780 16.815 ( 9.024 5.210 18.788) 21.484======================= Grid point 435 (77/144) =======================q-point: (-0.14 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.186 ( -8.665 -5.003 17.553) 20.205 1.383 ( -10.532 -6.080 19.658) 23.116 2.273 ( -17.187 -9.923 -0.637) 19.856 2.883 ( -5.920 -3.418 -9.279) 11.525 3.211 ( -18.430 -10.641 2.378) 21.414 3.851 ( -0.132 -0.076 1.160) 1.170 4.144 ( -9.937 -5.737 -0.948) 11.514 4.500 ( -0.119 -0.068 -11.601) 11.602 5.419 ( 13.421 7.748 7.770) 17.336 10.950 ( 5.725 3.305 2.088) 6.932 12.148 ( 6.460 3.730 -0.581) 7.482 12.959 ( 1.936 1.118 -1.257) 2.565 13.009 ( -5.160 -2.979 -24.583) 25.295 15.051 ( -29.595 -17.087 -7.078) 34.898 17.156 ( 19.687 11.367 17.993) 28.992======================= Grid point 436 (78/144) =======================q-point: (-0.07 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.049 ( -2.535 -1.463 22.330) 22.521 1.189 ( -5.960 -3.441 25.153) 26.078 1.894 ( -13.468 -7.776 20.827) 25.993 2.770 ( -3.643 -2.103 -10.721) 11.516 2.834 ( -11.778 -6.800 -6.332) 15.002 3.850 ( 0.011 0.007 1.262) 1.262 3.940 ( -6.746 -3.895 -0.230) 7.793 4.543 ( 3.038 1.754 -20.179) 20.481 5.841 ( 21.844 12.612 13.225) 28.480 11.029 ( 1.427 0.824 2.943) 3.373 11.744 ( -40.168 -23.191 -15.266) 48.829 12.972 ( 4.578 2.643 -5.961) 7.968 13.015 ( 2.315 1.337 -2.333) 3.549 14.502 ( -14.723 -8.501 -1.866) 17.103 17.687 ( 21.766 12.567 10.147) 27.105======================= Grid point 438 (79/144) =======================q-point: ( 0.07 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.210 ( 11.387 9.103 15.866) 21.547 1.354 ( 8.502 8.303 21.211) 24.313 2.165 ( 10.485 16.797 7.445) 21.154 2.781 ( -2.300 7.663 -9.054) 12.082 3.136 ( 12.523 15.260 -2.284) 19.872 3.861 ( 1.131 0.014 1.055) 1.547 4.058 ( 2.870 9.198 -0.405) 9.644 4.486 ( -2.428 -1.405 -13.804) 14.086 5.503 ( -9.920 -15.788 9.886) 21.104 10.953 ( -4.877 -3.374 2.631) 6.488 12.163 ( 2.527 3.179 -4.589) 6.127 12.813 ( -8.010 0.836 -14.492) 16.579 13.043 ( 1.013 2.349 -6.338) 6.834 14.861 ( 14.000 25.686 -4.077) 29.536 17.384 ( -2.787 -20.713 13.058) 24.643======================= Grid point 439 (80/144) =======================q-point: ( 0.14 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.584 ( 16.159 11.409 7.227) 21.060 1.636 ( 11.867 11.023 14.143) 21.503 2.564 ( 15.826 11.389 -4.434) 19.996 2.869 ( 1.701 12.351 -6.107) 13.882 3.525 ( 13.007 13.199 -0.322) 18.533 3.889 ( 1.820 0.206 0.657) 1.946 4.215 ( 3.863 9.090 2.695) 10.238 4.465 ( 0.147 2.373 -6.488) 6.910 5.215 ( -8.204 -8.334 3.485) 12.203 10.780 ( -8.869 -7.142 1.928) 11.549 11.878 ( -17.312 -17.376 6.581) 25.396 12.738 ( -2.494 -3.150 -14.068) 14.630 13.074 ( -2.305 5.302 -7.073) 9.135 15.404 ( 15.606 22.727 -3.247) 27.760 17.232 ( 3.520 -10.781 7.863) 13.800======================= Grid point 440 (81/144) =======================q-point: ( 0.21 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.929 ( 10.697 11.261 8.877) 17.890 2.029 ( 16.168 12.391 0.634) 20.380 2.863 ( 8.326 5.499 -6.872) 12.115 3.154 ( 12.518 15.013 -9.052) 21.541 3.822 ( 7.064 8.055 0.320) 10.718 3.931 ( 2.589 0.797 0.363) 2.734 4.366 ( 2.299 6.909 6.506) 9.765 4.551 ( 5.229 5.615 0.098) 7.673 5.056 ( -2.197 -2.855 -0.168) 3.606 10.478 ( -14.010 -11.875 0.923) 18.389 11.384 ( -17.114 -14.313 4.666) 22.793 12.610 ( -5.501 -8.368 -8.508) 13.140 13.094 ( -1.074 6.024 -2.728) 6.699 15.835 ( 10.743 15.389 0.091) 18.768 17.242 ( 5.687 -5.650 2.068) 8.278======================= Grid point 441 (82/144) =======================q-point: ( 0.29 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.206 ( 6.528 11.898 2.691) 13.835 2.422 ( 14.674 9.691 -2.761) 17.800 3.056 ( 6.869 7.383 -1.320) 10.170 3.481 ( 8.088 7.969 -14.111) 18.112 3.943 ( 3.357 1.182 1.491) 3.859 4.012 ( 2.295 4.715 0.779) 5.302 4.410 ( -1.620 2.607 5.357) 6.175 4.742 ( 7.773 6.246 2.993) 10.411 5.106 ( 7.366 2.478 1.967) 8.017 10.057 ( -16.528 -15.149 0.261) 22.422 11.025 ( -9.704 -7.635 1.606) 12.451 12.373 ( -9.745 -10.502 -3.554) 14.761 13.172 ( 2.057 6.862 -0.580) 7.187 16.121 ( 7.129 10.243 2.284) 12.687 17.279 ( 3.491 -4.196 -1.411) 5.638======================= Grid point 442 (83/144) =======================q-point: ( 0.36 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.389 ( 0.867 10.395 -2.368) 10.697 2.734 ( 10.686 5.949 -5.303) 13.330 3.263 ( 6.568 8.896 2.865) 11.423 3.566 ( -2.540 1.018 -6.775) 7.307 4.014 ( 1.775 1.792 -2.808) 3.774 4.091 ( 2.720 3.270 0.103) 4.254 4.412 ( -0.275 2.076 3.332) 3.935 4.928 ( 6.874 3.794 1.908) 8.080 5.301 ( 9.653 2.488 5.422) 11.348 9.626 ( -12.887 -14.749 0.047) 19.586 10.890 ( -0.585 -1.254 -0.556) 1.491 12.071 ( -11.106 -10.436 0.051) 15.240 13.286 ( 2.339 6.468 -0.109) 6.879 16.317 ( 5.001 7.188 3.577) 9.459 17.268 ( -0.131 -4.092 -3.507) 5.391======================= Grid point 443 (84/144) =======================q-point: ( 0.43 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.448 ( -4.578 7.550 -3.793) 9.610 2.893 ( 1.373 2.382 -8.741) 9.163 3.453 ( 3.677 9.022 4.298) 10.648 3.492 ( -3.273 -1.884 2.188) 4.365 4.020 ( -2.530 1.344 -4.153) 5.045 4.176 ( 3.386 1.527 -3.070) 4.819 4.439 ( 0.768 1.765 2.478) 3.138 5.049 ( 3.538 0.948 0.713) 3.731 5.455 ( 5.992 -0.993 6.552) 8.934 9.349 ( -2.636 -10.032 -0.035) 10.372 10.944 ( 4.530 1.793 -1.953) 5.249 11.814 ( -5.609 -6.822 2.191) 9.100 13.366 ( -0.352 4.731 -0.114) 4.745 16.453 ( 3.091 5.243 4.312) 7.459 17.192 ( -3.379 -4.345 -4.538) 7.133======================= Grid point 444 (85/144) =======================q-point: (-0.50 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.387 ( -9.335 4.921 -2.230) 10.786 2.823 ( -9.810 -0.044 -8.848) 13.211 3.431 ( -1.143 -3.516 3.284) 4.945 3.563 ( -1.091 6.934 3.736) 7.952 3.966 ( -3.700 -0.201 -4.870) 6.119 4.233 ( 1.567 0.494 -2.731) 3.187 4.469 ( 0.919 1.399 1.895) 2.528 5.067 ( -1.133 -1.482 -0.456) 1.920 5.479 ( 0.037 -5.067 6.764) 8.451 9.352 ( 10.298 -2.647 -0.081) 10.633 11.013 ( 1.671 -0.638 -2.827) 3.345 11.810 ( 9.025 1.369 2.551) 9.478 13.362 ( -4.233 2.452 -0.072) 4.893 16.533 ( 0.660 3.724 3.650) 5.256 17.063 ( -5.754 -4.668 -3.511) 8.199======================= Grid point 445 (86/144) =======================q-point: (-0.43 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.224 ( -13.484 3.392 1.090) 13.947 2.581 ( -15.428 -1.803 -5.945) 16.632 3.342 ( -4.197 -5.680 -1.386) 7.197 3.545 ( -7.230 3.820 0.379) 8.186 3.905 ( -2.272 -0.445 -3.204) 3.953 4.225 ( -2.356 -1.441 -0.269) 2.775 4.509 ( 1.984 1.496 1.212) 2.764 4.985 ( -5.296 -2.698 -1.734) 6.192 5.358 ( -5.441 -8.020 6.484) 11.660 9.638 ( 19.877 3.780 -0.111) 20.234 11.043 ( 4.512 -0.645 -2.189) 5.056 12.102 ( 17.545 4.957 0.036) 18.232 13.274 ( -7.228 1.006 0.024) 7.298 16.547 ( -2.651 1.686 -1.130) 3.339 16.897 ( -7.282 -4.149 2.360) 8.707======================= Grid point 446 (87/144) =======================q-point: (-0.36 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.985 ( -16.673 3.078 5.365) 17.783 2.257 ( -17.605 -3.005 -2.565) 18.043 3.156 ( -9.259 -7.003 -6.827) 13.468 3.397 ( -11.158 0.611 -3.978) 11.862 3.878 ( -0.945 0.263 -0.560) 1.130 4.108 ( -8.108 -3.582 2.668) 9.257 4.556 ( 1.291 0.059 1.110) 1.704 4.832 ( -8.559 -3.169 -1.323) 9.222 5.162 ( -5.540 -7.275 3.780) 9.895 10.084 ( 22.593 6.440 -0.050) 23.493 11.201 ( 12.889 1.502 -0.244) 12.979 12.467 ( 17.788 2.116 -4.452) 18.459 13.150 ( -7.429 2.126 -0.532) 7.746 16.427 ( -10.699 -5.038 -10.817) 16.026 16.765 ( -4.349 1.959 13.763) 14.566======================= Grid point 447 (88/144) =======================q-point: (-0.29 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.706 ( -18.159 3.840 9.519) 20.859 1.908 ( -17.703 -2.854 3.178) 18.211 2.874 ( -14.182 -6.605 -10.340) 18.753 3.184 ( -11.485 -1.739 -6.404) 13.264 3.860 ( -14.278 -4.718 4.334) 15.649 3.869 ( -1.145 0.597 1.063) 1.672 4.505 ( -6.305 -3.839 -0.772) 7.423 4.624 ( -8.347 -4.033 1.255) 9.355 5.096 ( 3.752 -1.210 0.105) 3.943 10.521 ( 18.601 4.895 0.468) 19.240 11.522 ( 20.206 2.355 2.809) 20.536 12.729 ( 11.971 -4.853 -8.040) 15.215 13.092 ( -3.073 5.929 -4.997) 8.341 16.056 ( -21.348 -10.205 -10.415) 25.852 16.797 ( 1.589 8.476 15.451) 17.695======================= Grid point 448 (89/144) =======================q-point: (-0.21 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.434 ( -17.288 5.288 12.045) 21.724 1.586 ( -15.671 -0.822 13.316) 20.581 2.527 ( -18.184 -3.901 -7.349) 19.997 2.967 ( -9.149 -4.169 -7.434) 12.504 3.502 ( -19.998 -3.103 3.708) 20.574 3.863 ( -0.710 0.859 0.972) 1.479 4.280 ( -11.023 -4.751 0.397) 12.010 4.504 ( -2.375 -2.404 -6.478) 7.306 5.236 ( 11.069 1.062 3.421) 11.634 10.819 ( 11.282 0.857 1.561) 11.422 11.927 ( 21.067 1.537 4.733) 21.647 12.815 ( 5.804 -6.396 -9.410) 12.772 13.111 ( -2.387 2.193 -13.303) 13.692 15.480 ( -30.696 -9.354 -7.925) 33.054 17.004 ( 10.079 11.957 15.281) 21.865======================= Grid point 453 (90/144) =======================q-point: ( 0.14 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.830 ( 14.587 12.628 12.513) 22.996 1.912 ( 12.474 15.218 2.116) 19.791 2.798 ( 6.771 11.665 -10.379) 17.018 3.151 ( 6.147 13.756 -7.489) 16.826 3.803 ( 6.711 12.948 2.517) 14.799 3.893 ( 2.081 0.317 1.204) 2.425 4.423 ( 1.132 9.504 2.530) 9.900 4.556 ( 1.666 7.163 0.091) 7.355 5.074 ( -4.099 -4.975 -0.364) 6.457 10.558 ( -10.060 -14.895 0.697) 17.987 11.505 ( -14.413 -17.528 4.796) 23.194 12.638 ( -7.121 -6.439 -7.431) 12.141 13.155 ( 0.834 2.411 -6.318) 6.814 15.880 ( 6.001 22.247 -4.671) 23.511 17.025 ( 9.256 -8.511 8.405) 15.125======================= Grid point 454 (91/144) =======================q-point: ( 0.21 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.193 ( 11.382 13.449 11.032) 20.788 2.300 ( 12.170 14.379 -3.819) 19.221 3.011 ( 6.484 8.132 -6.443) 12.234 3.435 ( 8.613 12.489 -11.946) 19.310 3.912 ( 1.531 0.555 0.666) 1.760 4.017 ( 3.743 7.387 2.210) 8.571 4.480 ( -1.849 3.584 3.435) 5.298 4.713 ( 4.263 9.869 5.087) 11.893 5.025 ( 2.535 -0.167 -1.433) 2.917 10.158 ( -14.471 -19.201 -0.014) 24.044 11.120 ( -11.244 -10.745 2.767) 15.797 12.416 ( -8.052 -10.588 -3.553) 13.768 13.216 ( 1.573 5.865 -2.447) 6.546 16.155 ( 3.699 15.070 -1.536) 15.593 17.116 ( 8.366 -5.970 2.993) 10.705======================= Grid point 455 (92/144) =======================q-point: ( 0.29 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.497 ( 4.730 15.575 5.229) 17.097 2.613 ( 9.603 9.159 -3.965) 13.851 3.220 ( 8.046 7.524 -0.660) 11.036 3.633 ( 0.270 7.216 -11.716) 13.763 3.968 ( 4.416 1.768 -0.223) 4.762 4.114 ( 0.382 4.479 0.472) 4.520 4.463 ( -2.475 2.381 3.324) 4.780 4.869 ( 4.190 5.877 3.402) 7.980 5.149 ( 8.905 1.309 2.134) 9.250 9.684 ( -14.212 -20.734 0.083) 25.137 10.908 ( -4.080 -3.492 0.655) 5.410 12.136 ( -9.640 -12.536 -0.111) 15.815 13.325 ( 2.239 7.710 -0.982) 8.089 16.340 ( 2.595 10.713 0.561) 11.037 17.178 ( 4.680 -5.177 -0.510) 6.997======================= Grid point 456 (93/144) =======================q-point: ( 0.36 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.644 ( -4.674 13.345 -0.435) 14.147 2.850 ( 7.847 5.947 -2.065) 10.060 3.428 ( 6.238 4.668 3.228) 8.433 3.618 ( -6.406 5.934 -4.680) 9.907 4.075 ( 1.554 4.052 -4.250) 6.074 4.139 ( 0.615 1.255 -1.843) 2.313 4.459 ( -0.719 2.295 2.532) 3.493 4.987 ( 4.286 1.985 1.474) 4.949 5.308 ( 8.185 -1.941 4.262) 9.430 9.283 ( -6.706 -18.033 0.372) 19.243 10.895 ( 2.717 1.840 -0.534) 3.325 11.842 ( -7.991 -11.656 2.083) 14.285 13.431 ( 0.450 7.185 -0.699) 7.233 16.477 ( 1.878 8.252 2.091) 8.717 17.171 ( 0.420 -5.058 -2.763) 5.779======================= Grid point 457 (94/144) =======================q-point: ( 0.43 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.631 ( -9.181 9.025 0.418) 12.880 2.976 ( -2.173 6.470 -5.086) 8.512 3.427 ( -3.435 -4.210 3.294) 6.354 3.666 ( -0.307 10.783 1.333) 10.869 4.052 ( -5.190 1.329 -5.078) 7.382 4.200 ( 2.924 0.977 -3.496) 4.661 4.477 ( 0.134 1.788 2.119) 2.776 5.050 ( 1.677 -0.570 -0.016) 1.771 5.379 ( 4.174 -6.207 4.990) 8.991 9.124 ( 6.532 -11.157 0.439) 12.936 10.978 ( 2.298 1.411 -1.378) 3.028 11.683 ( 2.667 -5.779 3.195) 7.122 13.472 ( -3.215 5.180 -0.687) 6.135 16.575 ( 0.471 6.554 2.481) 7.023 17.093 ( -3.068 -5.062 -3.248) 6.752======================= Grid point 459 (95/144) =======================q-point: (-0.50 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.516 ( -12.462 6.653 3.478) 14.548 2.879 ( -15.162 5.544 -6.101) 17.258 3.332 ( -1.530 -5.853 1.662) 6.273 3.725 ( -5.201 8.412 0.636) 9.911 3.957 ( -4.664 -0.975 -5.265) 7.101 4.234 ( 0.207 -0.270 -1.887) 1.917 4.500 ( 0.752 1.403 1.735) 2.354 5.034 ( -2.302 -1.202 -1.185) 2.854 5.325 ( -1.078 -9.397 5.378) 10.881 9.286 ( 19.189 -3.250 0.278) 19.464 10.981 ( 0.347 -2.266 -1.427) 2.700 11.839 ( 15.285 1.220 2.365) 15.515 13.424 ( -6.775 3.128 -0.610) 7.487 16.619 ( -2.149 3.915 -0.554) 4.500 16.970 ( -5.131 -3.635 0.300) 6.295======================= Grid point 460 (96/144) =======================q-point: (-0.43 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.330 ( -15.460 5.838 7.497) 18.146 2.596 ( -20.200 2.831 -4.823) 20.960 3.220 ( -5.138 -5.443 -3.695) 8.347 3.632 ( -11.919 3.985 -5.146) 13.580 3.900 ( -1.270 0.010 -1.196) 1.744 4.190 ( -4.194 -1.879 0.636) 4.640 4.531 ( 1.402 0.404 1.682) 2.226 4.948 ( -6.397 -0.527 -1.008) 6.497 5.165 ( -4.555 -9.886 4.413) 11.745 9.692 ( 25.554 1.630 -0.074) 25.606 11.013 ( 6.917 -2.238 -0.343) 7.278 12.164 ( 17.911 1.203 -0.254) 17.953 13.313 ( -8.062 2.250 -0.872) 8.415 16.545 ( -7.552 -3.140 -7.454) 11.066 16.874 ( -4.175 3.350 8.304) 9.880======================= Grid point 461 (97/144) =======================q-point: (-0.36 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.092 ( -17.758 5.874 11.743) 22.085 2.248 ( -20.772 1.800 -3.528) 21.146 3.033 ( -9.974 -4.048 -8.397) 13.652 3.417 ( -14.365 0.940 -8.234) 16.584 3.891 ( -0.716 0.952 0.400) 1.256 4.044 ( -9.600 -2.299 3.014) 10.321 4.534 ( -1.003 -1.953 1.209) 2.507 4.772 ( -11.355 -3.182 3.791) 12.387 5.036 ( -0.182 -3.822 -0.839) 3.917 10.170 ( 24.465 1.860 -0.168) 24.536 11.192 ( 15.525 -2.236 2.023) 15.815 12.456 ( 14.567 -2.027 -3.808) 15.192 13.209 ( -5.625 2.291 -2.600) 6.607 16.285 ( -14.765 -7.625 -7.153) 18.092 16.897 ( -1.260 9.800 9.496) 13.704======================= Grid point 469 (98/144) =======================q-point: ( 0.21 0.21 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.444 ( 12.359 10.794 8.612) 18.532 2.634 ( 9.066 17.561 -2.054) 19.870 3.163 ( 4.251 5.850 -4.632) 8.587 3.677 ( 6.185 11.063 -11.296) 16.977 3.916 ( 2.116 0.119 1.173) 2.422 4.152 ( 0.897 5.149 0.803) 5.288 4.519 ( -1.558 0.624 2.287) 2.837 4.922 ( 0.323 9.445 5.715) 11.044 5.043 ( 2.729 1.757 -1.650) 3.641 9.707 ( -13.928 -23.718 -0.044) 27.505 10.958 ( -6.025 -4.739 0.939) 7.723 12.165 ( -8.975 -13.901 -0.112) 16.547 13.344 ( 4.201 6.552 -1.446) 7.917 16.438 ( 0.169 12.127 -3.983) 12.765 17.013 ( 7.689 -3.817 4.284) 9.594======================= Grid point 470 (99/144) =======================q-point: ( 0.29 0.21 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.752 ( 10.761 8.184 3.695) 14.015 2.866 ( -2.529 15.566 1.300) 15.824 3.330 ( 8.915 2.928 0.828) 9.420 3.790 ( -3.981 7.879 -8.133) 12.003 4.019 ( 7.058 2.956 -2.841) 8.162 4.187 ( -1.394 2.711 -1.551) 3.421 4.502 ( -1.356 1.302 2.248) 2.930 4.978 ( -0.613 4.585 3.070) 5.552 5.148 ( 6.940 -1.441 0.976) 7.154 9.233 ( -11.124 -21.920 0.553) 24.588 10.891 ( -0.010 2.022 0.370) 2.056 11.857 ( -8.706 -14.468 2.192) 17.027 13.480 ( 2.677 7.035 -1.185) 7.620 16.553 ( 0.293 9.841 -1.325) 9.934 17.077 ( 4.091 -4.558 0.408) 6.138======================= Grid point 471 (100/144) =======================q-point: ( 0.36 0.21 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.872 ( -6.759 7.791 0.123) 10.315 3.012 ( 5.648 9.500 3.634) 11.634 3.447 ( 0.003 -0.887 4.665) 4.749 3.800 ( -2.781 9.705 -4.274) 10.963 4.138 ( 1.125 -1.250 -3.352) 3.750 4.175 ( -1.248 5.138 -5.838) 7.876 4.499 ( -0.608 1.529 2.060) 2.636 5.014 ( 1.513 0.863 0.846) 1.937 5.225 ( 5.410 -5.734 2.283) 8.207 8.922 ( -0.436 -15.839 0.872) 15.869 10.969 ( 2.592 5.387 0.360) 5.989 11.595 ( -3.240 -12.205 3.247) 13.038 13.566 ( -0.665 5.517 -1.286) 5.704 16.651 ( -0.134 8.500 0.437) 8.513 17.064 ( 0.301 -5.332 -1.842) 5.649======================= Grid point 472 (101/144) =======================q-point: (-0.57 0.21 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.787 ( -10.321 6.228 2.942) 12.408 3.158 ( -1.750 9.592 -0.024) 9.751 3.317 ( -7.912 -5.982 4.017) 10.701 3.873 ( -1.302 8.580 -0.503) 8.693 4.054 ( -6.487 -1.304 -6.875) 9.542 4.225 ( 0.739 1.439 -3.854) 4.180 4.508 ( -0.062 1.119 1.933) 2.234 5.043 ( 0.705 0.421 -0.558) 0.993 5.217 ( 2.053 -8.735 3.148) 9.509 8.923 ( 14.012 -7.543 0.844) 15.936 10.997 ( -3.540 0.288 0.063) 3.552 11.586 ( 11.828 -3.356 3.427) 12.763 13.563 ( -4.693 3.332 -1.256) 5.891 16.707 ( -2.458 5.313 -0.551) 5.880 16.996 ( -1.767 -3.692 -0.779) 4.167======================= Grid point 473 (102/144) =======================q-point: (-0.50 0.21 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.641 ( -12.840 5.578 5.326) 14.978 2.989 ( -19.127 1.124 0.801) 19.177 3.235 ( -1.048 -0.539 -1.432) 1.855 3.882 ( -10.664 3.968 -7.532) 13.646 3.920 ( -1.377 -0.504 -1.081) 1.822 4.222 ( -1.388 -0.988 -1.402) 2.207 4.518 ( 0.414 0.192 1.937) 1.990 5.040 ( -2.812 1.822 0.009) 3.350 5.123 ( -1.876 -8.734 3.107) 9.458 9.235 ( 24.616 -1.455 0.499) 24.664 10.930 ( -0.656 -2.450 0.027) 2.537 11.856 ( 17.544 0.403 2.274) 17.696 13.475 ( -7.584 1.570 -1.133) 7.828 16.641 ( -6.672 -2.551 -4.435) 8.408 16.964 ( -1.374 3.736 3.691) 5.428======================= Grid point 484 (103/144) =======================q-point: ( 0.29 0.29 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.897 ( 8.611 6.222 2.333) 10.876 3.130 ( -6.049 7.165 3.685) 10.075 3.370 ( 9.583 2.867 5.592) 11.460 3.935 ( -1.868 5.397 -4.313) 7.157 4.064 ( 5.206 0.905 -5.392) 7.549 4.237 ( 0.271 2.452 -4.931) 5.513 4.518 ( -0.069 0.349 1.887) 1.921 5.051 ( -3.597 2.087 2.137) 4.675 5.099 ( 2.347 -2.493 -0.161) 3.427 8.841 ( -8.506 -14.672 0.991) 16.988 10.988 ( 2.889 7.024 1.062) 7.669 11.555 ( -7.756 -14.181 3.223) 16.481 13.600 ( 2.594 4.298 -1.518) 5.244 16.736 ( 1.108 7.445 -1.971) 7.781 16.990 ( 1.444 -3.843 0.370) 4.122======================= Grid point 485 (104/144) =======================q-point: ( 0.36 0.29 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.001 ( -6.103 5.295 1.599) 8.237 3.129 ( 4.536 -0.158 2.718) 5.290 3.454 ( -3.454 1.986 10.614) 11.337 3.972 ( -1.673 6.321 -4.242) 7.794 4.083 ( 0.432 -3.649 -4.635) 5.915 4.269 ( -1.551 3.089 -7.775) 8.509 4.520 ( -0.217 0.481 1.832) 1.907 5.036 ( 0.316 1.515 0.310) 1.578 5.101 ( 2.141 -5.241 0.864) 5.727 8.682 ( 3.727 -6.436 1.116) 7.520 11.108 ( -3.599 7.245 1.809) 8.290 11.357 ( 5.291 -9.855 3.226) 11.642 13.646 ( -1.228 2.073 -1.706) 2.952 16.813 ( -2.232 6.558 -0.785) 6.972 16.953 ( 1.267 -5.087 -1.059) 5.348======================= Grid point 633 (105/144) =======================q-point: ( 0.00 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.438 ( -0.000 0.000 11.471) 11.471 1.438 ( 0.000 -0.000 11.471) 11.471 2.323 ( 0.000 0.000 19.084) 19.084 2.493 ( 0.000 0.000 -7.633) 7.633 2.493 ( 0.000 -0.000 -7.633) 7.633 3.870 ( 0.000 0.000 0.472) 0.472 3.870 ( 0.000 -0.000 0.472) 0.472 4.156 ( -0.000 0.000 -14.792) 14.792 6.325 ( 0.000 0.000 2.707) 2.707 11.087 ( 0.000 0.000 1.552) 1.552 11.087 ( 0.000 -0.000 1.552) 1.552 13.008 ( -0.000 0.000 -1.316) 1.316 13.008 ( 0.000 -0.000 -1.316) 1.316 14.321 ( -0.000 0.000 -0.389) 0.389 18.013 ( -0.000 -0.000 0.768) 0.768======================= Grid point 634 (106/144) =======================q-point: ( 0.07 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.510 ( 6.648 3.838 18.205) 19.757 1.524 ( 5.017 2.897 6.913) 9.020 2.141 ( -3.701 -2.137 -2.118) 4.769 2.499 ( 1.753 1.012 -5.035) 5.426 2.874 ( 20.039 11.569 4.886) 23.649 3.874 ( 0.301 0.174 0.236) 0.420 3.936 ( 5.381 3.107 0.731) 6.257 4.164 ( 0.895 0.517 -13.077) 13.118 6.009 ( -21.266 -12.278 4.101) 24.896 11.050 ( -2.850 -1.645 2.229) 3.974 11.606 ( 33.801 19.515 -2.745) 39.127 12.854 ( -12.685 -7.324 -0.487) 14.656 12.999 ( -0.950 -0.549 -1.784) 2.094 14.479 ( 13.721 7.922 -0.844) 15.866 17.823 ( -13.755 -7.941 1.587) 15.962======================= Grid point 635 (107/144) =======================q-point: ( 0.14 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.667 ( 6.875 3.969 2.005) 8.188 1.685 ( 7.744 4.471 18.407) 20.464 2.246 ( 11.839 6.835 -14.366) 19.832 2.580 ( 5.136 2.965 -1.437) 6.102 3.351 ( 19.089 11.021 6.829) 23.076 3.886 ( 0.665 0.384 -0.214) 0.797 4.114 ( 9.378 5.414 2.196) 11.049 4.220 ( 4.204 2.427 -8.798) 10.048 5.519 ( -18.088 -10.443 3.625) 21.199 10.939 ( -6.896 -3.981 2.451) 8.331 12.265 ( 13.851 7.997 5.011) 16.760 12.438 ( -17.553 -10.134 -6.448) 21.269 12.975 ( -0.692 -0.399 -1.798) 1.968 14.962 ( 25.112 14.498 -1.387) 29.030 17.490 ( -12.051 -6.958 -0.293) 13.919======================= Grid point 636 (108/144) =======================q-point: ( 0.21 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.841 ( 7.486 4.322 -2.104) 8.896 1.903 ( 10.785 6.227 6.258) 13.938 2.616 ( 17.494 10.100 -13.994) 24.574 2.742 ( 8.360 4.827 2.403) 9.948 3.741 ( 13.212 7.628 6.292) 16.503 3.906 ( 0.976 0.564 -0.968) 1.486 4.353 ( 7.829 4.520 2.002) 9.260 4.381 ( 11.163 6.445 -1.023) 12.930 5.180 ( -9.908 -5.720 2.183) 11.647 10.706 ( -12.848 -7.418 2.044) 14.976 11.822 ( -24.759 -14.295 6.340) 29.284 12.530 ( 2.217 1.280 -3.322) 4.194 12.984 ( 1.729 0.998 -1.334) 2.401 15.550 ( 22.338 12.897 0.533) 25.799 17.293 ( -4.729 -2.730 -4.800) 7.270======================= Grid point 637 (109/144) =======================q-point: ( 0.29 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.014 ( 6.924 3.998 -4.571) 9.210 2.186 ( 12.528 7.233 -2.321) 14.651 2.967 ( 10.251 5.918 5.304) 12.971 3.020 ( 15.662 9.042 -11.786) 21.586 3.929 ( 0.871 0.503 -1.987) 2.227 3.979 ( 7.153 4.130 5.318) 9.824 4.485 ( 2.055 1.187 4.099) 4.736 4.643 ( 9.835 5.678 0.956) 11.397 5.106 ( 4.666 2.694 2.797) 6.071 10.334 ( -17.969 -10.374 1.241) 20.786 11.295 ( -18.381 -10.612 5.161) 21.843 12.467 ( -6.683 -3.858 -0.401) 7.727 13.061 ( 4.561 2.633 -0.686) 5.311 15.988 ( 14.716 8.496 3.024) 17.259 17.232 ( -1.218 -0.703 -7.765) 7.892======================= Grid point 638 (110/144) =======================q-point: ( 0.36 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.161 ( 5.204 3.005 -5.181) 7.935 2.469 ( 10.573 6.104 -6.419) 13.793 3.214 ( 10.132 5.850 6.597) 13.432 3.331 ( 10.145 5.857 -7.776) 14.060 3.942 ( 0.101 0.058 -3.094) 3.096 4.094 ( 2.685 1.550 4.305) 5.306 4.471 ( -1.289 -0.744 3.763) 4.047 4.862 ( 8.486 4.899 0.499) 9.811 5.320 ( 10.661 6.155 4.544) 13.123 9.891 ( -18.261 -10.543 0.518) 21.093 10.982 ( -7.802 -4.505 3.624) 9.711 12.245 ( -11.244 -6.492 0.638) 13.000 13.184 ( 5.377 3.105 -0.242) 6.214 16.271 ( 9.557 5.518 4.208) 11.810 17.202 ( -1.702 -0.983 -8.061) 8.297======================= Grid point 639 (111/144) =======================q-point: ( 0.43 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.253 ( 2.393 1.381 -4.245) 5.065 2.658 ( 4.917 2.839 -7.238) 9.199 3.431 ( 7.762 4.481 6.265) 10.935 3.500 ( 4.247 2.452 -1.935) 5.272 3.929 ( -1.185 -0.684 -3.913) 4.145 4.128 ( 0.821 0.474 1.554) 1.820 4.464 ( 0.577 0.333 2.248) 2.344 5.027 ( 5.072 2.928 0.609) 5.889 5.539 ( 6.943 4.008 4.126) 9.016 9.521 ( -11.721 -6.767 0.083) 13.534 10.910 ( 0.902 0.521 1.666) 1.965 11.975 ( -10.281 -5.936 0.860) 11.903 13.295 ( 3.522 2.034 -0.052) 4.068 16.456 ( 6.046 3.490 4.196) 8.145 17.145 ( -3.056 -1.765 -6.397) 7.306======================= Grid point 640 (112/144) =======================q-point: (-0.50 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.269 ( -1.103 -0.637 -2.196) 2.538 2.694 ( -1.783 -1.029 -4.515) 4.962 3.540 ( -0.889 -0.513 1.810) 2.080 3.560 ( 2.465 1.423 3.610) 4.597 3.892 ( -1.558 -0.900 -3.120) 3.601 4.153 ( 1.371 0.792 -1.987) 2.541 4.481 ( 0.570 0.329 0.981) 1.181 5.090 ( 0.094 0.054 0.414) 0.428 5.631 ( 0.619 0.357 2.879) 2.967 9.376 ( 0.064 0.037 -0.125) 0.146 10.956 ( 1.400 0.808 -1.188) 2.006 11.833 ( 0.002 0.001 1.069) 1.069 13.338 ( -0.061 -0.035 0.058) 0.091 16.552 ( 1.668 0.963 2.215) 2.936 17.071 ( -2.767 -1.598 -2.236) 3.900======================= Grid point 642 (113/144) =======================q-point: (-0.43 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.201 ( -4.521 -2.610 0.652) 5.261 2.584 ( -7.220 -4.169 -0.277) 8.342 3.456 ( -6.214 -3.588 2.079) 7.470 3.527 ( -5.072 -2.928 -2.169) 6.245 3.876 ( 0.221 0.128 0.482) 0.545 4.185 ( 0.915 0.528 -3.521) 3.676 4.492 ( 0.653 0.377 -0.412) 0.859 5.032 ( -4.841 -2.795 -0.062) 5.590 5.566 ( -5.908 -3.411 1.612) 7.010 9.524 ( 11.923 6.884 -0.254) 13.770 10.967 ( 0.906 0.523 -3.677) 3.823 11.983 ( 11.118 6.419 0.176) 12.839 13.291 ( -3.700 -2.136 0.258) 4.281 16.524 ( -4.052 -2.340 -2.286) 5.208 17.026 ( -1.013 -0.585 4.796) 4.936======================= Grid point 643 (114/144) =======================q-point: (-0.36 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.061 ( -7.070 -4.082 4.107) 9.139 2.367 ( -10.638 -6.142 2.919) 12.626 3.243 ( -11.639 -6.720 0.898) 13.469 3.350 ( -9.202 -5.313 -5.963) 12.184 3.886 ( 0.325 0.188 2.018) 2.053 4.168 ( -2.883 -1.664 -2.505) 4.166 4.528 ( 2.287 1.321 -1.730) 3.157 4.873 ( -8.149 -4.705 -1.008) 9.463 5.366 ( -10.303 -5.949 0.511) 11.908 9.901 ( 18.653 10.769 -0.464) 21.544 11.068 ( 8.468 4.889 -4.407) 10.725 12.282 ( 12.660 7.309 -2.706) 14.867 13.175 ( -5.696 -3.288 0.608) 6.605 16.366 ( -9.207 -5.316 -5.592) 12.012 17.012 ( -0.289 -0.167 10.632) 10.638======================= Grid point 644 (115/144) =======================q-point: (-0.29 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.876 ( -8.228 -4.750 7.956) 12.392 2.106 ( -10.551 -6.091 5.218) 13.253 2.909 ( -16.256 -9.385 -1.204) 18.809 3.113 ( -10.328 -5.963 -7.918) 14.315 3.887 ( -0.157 -0.091 1.892) 1.900 4.038 ( -8.130 -4.694 0.181) 9.390 4.536 ( -4.304 -2.485 -1.745) 5.267 4.682 ( -7.047 -4.069 -2.554) 8.529 5.145 ( -5.502 -3.177 -0.594) 6.381 10.356 ( 18.468 10.662 -0.766) 21.338 11.382 ( 17.669 10.201 -2.976) 20.618 12.539 ( 8.226 4.749 -7.176) 11.904 13.043 ( -4.962 -2.865 0.988) 5.814 16.073 ( -15.859 -9.156 -6.140) 19.314 17.022 ( 1.680 0.970 13.083) 13.226======================= Grid point 645 (116/144) =======================q-point: (-0.21 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.683 ( -7.701 -4.446 11.687) 14.686 1.900 ( -6.154 -3.553 8.990) 11.460 2.490 ( -18.399 -10.623 -4.818) 21.785 2.875 ( -9.321 -5.381 -9.057) 14.067 3.771 ( -14.519 -8.382 4.257) 17.297 3.881 ( -0.338 -0.195 1.384) 1.438 4.347 ( -9.399 -5.426 -2.576) 11.154 4.469 ( -10.768 -6.217 -4.717) 13.299 5.203 ( 9.383 5.417 0.096) 10.835 10.737 ( 13.076 7.549 -0.839) 15.122 11.866 ( 21.440 12.379 1.614) 24.810 12.641 ( -0.195 -0.113 -13.391) 13.393 12.958 ( -1.909 -1.102 1.042) 2.438 15.593 ( -24.432 -14.106 -4.435) 28.558 17.126 ( 7.792 4.499 11.847) 14.876======================= Grid point 646 (117/144) =======================q-point: (-0.14 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.524 ( -5.410 -3.124 14.221) 15.533 1.818 ( -2.411 -1.392 20.522) 20.710 2.083 ( -13.180 -7.610 -14.192) 20.809 2.681 ( -6.846 -3.952 -9.510) 12.367 3.354 ( -19.979 -11.535 7.381) 24.221 3.874 ( -0.237 -0.137 0.933) 0.972 4.123 ( -9.118 -5.264 -0.904) 10.567 4.255 ( -6.249 -3.608 -10.008) 12.338 5.529 ( 17.568 10.143 2.672) 20.461 10.969 ( 6.572 3.795 -0.317) 7.596 12.192 ( -5.744 -3.316 5.064) 8.345 12.607 ( 6.008 3.469 -15.990) 17.430 12.950 ( 0.968 0.559 0.461) 1.209 14.965 ( -26.104 -15.071 -1.931) 30.204 17.410 ( 15.750 9.093 7.853) 19.810======================= Grid point 647 (118/144) =======================q-point: (-0.07 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.436 ( -1.833 -1.058 14.261) 14.418 1.611 ( -11.375 -6.568 12.571) 18.181 2.073 ( 9.258 5.345 -0.449) 10.700 2.553 ( -3.927 -2.267 -9.096) 10.164 2.862 ( -20.400 -11.778 6.882) 24.540 3.870 ( -0.068 -0.039 0.652) 0.656 3.941 ( -5.679 -3.279 0.082) 6.558 4.169 ( -1.505 -0.869 -13.392) 13.505 6.010 ( 21.080 12.171 3.978) 24.664 11.068 ( 2.171 1.253 0.623) 2.583 11.597 ( -33.810 -19.520 -2.039) 39.094 12.882 ( 10.399 6.004 -3.117) 12.405 12.985 ( 1.505 0.869 -0.491) 1.806 14.476 ( -13.505 -7.797 -0.621) 15.607 17.809 ( 15.359 8.868 2.998) 17.987======================= Grid point 649 (119/144) =======================q-point: ( 0.07 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.532 ( 6.511 3.443 12.468) 14.481 1.751 ( 0.704 11.504 17.419) 20.886 2.083 ( 8.811 1.565 -12.748) 15.575 2.607 ( 0.350 7.699 -6.814) 10.287 3.224 ( 11.754 20.195 7.219) 24.456 3.877 ( 0.576 0.199 0.387) 0.722 4.063 ( 4.610 8.785 0.678) 9.945 4.207 ( 1.262 4.180 -10.752) 11.605 5.644 ( -11.593 -19.484 3.644) 22.963 10.994 ( -4.025 -4.647 1.173) 6.259 12.122 ( 13.694 21.148 -0.215) 25.195 12.604 ( -13.425 -14.768 -5.479) 20.697 12.980 ( 0.573 -0.615 -1.369) 1.606 14.806 ( 13.683 23.524 -1.400) 27.250 17.543 ( -6.811 -16.656 3.555) 18.342======================= Grid point 650 (120/144) =======================q-point: ( 0.14 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.722 ( 9.322 5.818 4.551) 11.894 1.899 ( 3.453 11.184 9.976) 15.380 2.378 ( 16.226 7.981 -11.380) 21.366 2.736 ( 3.599 10.621 -4.179) 11.968 3.624 ( 11.764 14.249 6.453) 19.572 3.894 ( 0.960 0.531 -0.210) 1.117 4.273 ( 7.699 8.618 2.872) 11.908 4.316 ( 4.914 7.959 -6.235) 11.241 5.279 ( -10.337 -11.611 2.213) 15.702 10.816 ( -8.734 -8.528 1.488) 12.297 12.038 ( -18.317 -20.502 7.060) 28.385 12.488 ( 3.315 4.606 -7.511) 9.413 12.999 ( 0.353 2.924 -1.852) 3.479 15.359 ( 18.473 22.473 -1.031) 29.110 17.306 ( -3.600 -9.524 -0.131) 10.183======================= Grid point 651 (121/144) =======================q-point: ( 0.21 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.969 ( 8.450 9.672 -2.571) 13.098 2.104 ( 6.384 11.704 2.746) 13.612 2.759 ( 16.654 6.638 -4.892) 18.583 2.955 ( 7.333 12.785 -4.745) 15.484 3.900 ( 5.164 4.933 3.715) 8.050 3.929 ( 3.178 3.950 0.309) 5.079 4.448 ( 5.001 4.531 1.100) 6.837 4.562 ( 8.281 10.463 2.206) 13.525 5.072 ( -1.852 -4.257 1.410) 4.852 10.498 ( -14.177 -13.193 1.069) 19.396 11.495 ( -18.674 -16.394 5.137) 25.374 12.495 ( -2.209 -4.412 -1.825) 5.260 13.056 ( 1.413 5.365 -1.278) 5.694 15.850 ( 13.981 15.228 1.369) 20.718 17.213 ( 0.366 -4.472 -4.641) 6.456======================= Grid point 652 (122/144) =======================q-point: ( 0.29 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.186 ( 2.623 12.825 -3.658) 13.592 2.365 ( 9.607 9.763 -3.602) 14.163 3.086 ( 12.597 6.628 2.554) 14.462 3.233 ( 8.956 10.322 -7.311) 15.499 3.939 ( 0.751 0.621 -1.769) 2.019 4.067 ( 3.208 3.982 3.879) 6.418 4.502 ( -1.695 0.755 3.691) 4.132 4.776 ( 6.818 6.846 0.724) 9.689 5.169 ( 10.961 2.874 3.405) 11.832 10.064 ( -16.580 -15.894 0.502) 22.973 11.087 ( -11.453 -9.022 4.044) 15.130 12.337 ( -7.640 -8.260 0.174) 11.253 13.160 ( 3.144 6.470 -0.610) 7.219 16.178 ( 9.228 9.512 3.231) 13.641 17.192 ( 0.695 -2.812 -6.807) 7.397======================= Grid point 653 (123/144) =======================q-point: ( 0.36 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.328 ( -1.615 12.995 -3.065) 13.448 2.606 ( 6.675 7.164 -6.602) 11.809 3.353 ( 9.162 7.362 4.707) 12.661 3.444 ( 5.235 5.130 -3.918) 8.311 3.951 ( -0.572 1.022 -3.425) 3.620 4.121 ( 0.535 0.950 2.836) 3.038 4.475 ( -1.162 1.003 2.704) 3.109 4.954 ( 6.423 3.770 0.668) 7.478 5.404 ( 10.935 1.621 4.027) 11.765 9.629 ( -13.003 -14.843 0.180) 19.734 10.912 ( -2.131 -2.065 2.560) 3.919 12.080 ( -9.999 -9.210 0.776) 13.616 13.282 ( 2.726 6.104 -0.258) 6.690 16.395 ( 6.269 6.262 3.898) 9.680 17.161 ( -1.198 -2.758 -6.608) 7.260======================= Grid point 654 (124/144) =======================q-point: ( 0.43 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.393 ( -5.500 11.771 -1.584) 13.088 2.726 ( 0.063 3.865 -6.335) 7.421 3.522 ( 2.169 -0.373 0.133) 2.205 3.556 ( 3.308 7.386 5.213) 9.627 3.931 ( -2.729 0.846 -4.130) 5.022 4.135 ( 1.067 0.141 -0.333) 1.127 4.482 ( 0.139 1.183 1.523) 1.934 5.064 ( 3.025 0.568 0.524) 3.122 5.558 ( 6.206 -2.244 3.191) 7.330 9.349 ( -2.872 -9.792 0.035) 10.205 10.928 ( 2.490 1.177 0.412) 2.785 11.849 ( -4.955 -6.053 1.001) 7.886 13.364 ( -0.107 4.406 -0.109) 4.409 16.532 ( 3.108 3.850 3.206) 5.896 17.097 ( -2.451 -2.630 -4.317) 5.618======================= Grid point 655 (125/144) =======================q-point: (-0.50 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.373 ( -9.403 10.199 0.537) 13.883 2.689 ( -6.542 0.699 -3.132) 7.287 3.493 ( -2.648 -3.872 2.651) 5.388 3.617 ( -4.018 3.779 0.238) 5.521 3.892 ( -1.627 0.717 -1.250) 2.174 4.167 ( 1.757 0.585 -3.087) 3.599 4.494 ( 0.020 0.936 0.361) 1.003 5.067 ( -1.786 -2.123 0.137) 2.777 5.570 ( -0.028 -6.085 2.059) 6.424 9.350 ( 10.042 -2.385 -0.074) 10.321 10.958 ( 0.120 -0.497 -2.349) 2.403 11.849 ( 7.986 1.269 1.048) 8.154 13.362 ( -3.900 2.201 0.044) 4.479 16.569 ( -2.026 0.704 -0.177) 2.152 17.038 ( -1.417 -1.430 1.131) 2.309======================= Grid point 656 (126/144) =======================q-point: (-0.43 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.271 ( -12.875 8.769 2.882) 15.842 2.520 ( -11.211 -2.025 0.759) 11.418 3.344 ( -7.865 -6.882 1.794) 10.604 3.499 ( -10.175 -0.235 -4.859) 11.279 3.891 ( -0.179 1.185 1.818) 2.177 4.187 ( -0.415 -0.308 -3.145) 3.188 4.513 ( 1.039 1.575 -0.884) 2.084 4.963 ( -6.290 -3.380 -0.543) 7.161 5.437 ( -5.938 -8.816 1.089) 10.685 9.633 ( 19.660 3.818 -0.267) 20.029 10.980 ( 4.252 0.648 -3.715) 5.683 12.096 ( 14.233 4.241 -0.652) 14.866 13.277 ( -6.859 0.598 0.266) 6.890 16.475 ( -7.340 -2.330 -4.236) 8.789 17.017 ( -0.370 -0.213 7.423) 7.435======================= Grid point 657 (127/144) =======================q-point: (-0.36 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.098 ( -15.272 6.576 4.988) 17.359 2.274 ( -12.728 -2.522 4.113) 13.612 3.075 ( -12.942 -8.971 -0.443) 15.753 3.279 ( -12.616 -2.090 -6.895) 14.528 3.896 ( -0.443 0.769 2.003) 2.191 4.125 ( -5.310 -2.236 -1.215) 5.888 4.553 ( 0.585 0.515 -1.323) 1.536 4.795 ( -8.514 -1.905 -1.549) 8.860 5.207 ( -7.848 -8.968 0.124) 11.918 10.076 ( 22.606 6.274 -0.592) 23.468 11.165 ( 14.098 4.055 -3.146) 15.003 12.379 ( 12.592 2.069 -3.723) 13.293 13.149 ( -7.481 0.630 0.347) 7.515 16.262 ( -12.814 -4.573 -5.666) 14.739 17.015 ( 0.200 0.734 10.720) 10.747======================= Grid point 658 (128/144) =======================q-point: (-0.29 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.870 ( -14.604 2.137 6.647) 16.187 2.050 ( -11.249 1.398 7.937) 13.838 2.710 ( -17.105 -8.932 -3.595) 19.629 3.026 ( -12.361 -2.879 -8.047) 15.028 3.891 ( -0.794 0.385 1.566) 1.797 3.947 ( -11.355 -3.661 1.985) 12.094 4.465 ( -8.005 -3.376 -1.907) 8.895 4.616 ( -11.284 -3.003 -2.033) 11.852 5.095 ( 4.387 -1.552 -0.563) 4.688 10.518 ( 19.107 5.101 -0.706) 19.789 11.552 ( 22.846 5.651 -0.340) 23.537 12.555 ( 6.682 -2.387 -7.261) 10.153 13.044 ( -5.607 2.155 -0.387) 6.019 15.905 ( -21.210 -6.669 -4.691) 22.723 17.061 ( 3.657 2.936 10.433) 11.438======================= Grid point 659 (129/144) =======================q-point: (-0.21 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.656 ( -10.498 1.128 9.579) 14.256 1.904 ( -7.643 2.393 13.430) 15.637 2.313 ( -18.105 -4.669 -9.492) 20.969 2.793 ( -10.071 -3.079 -8.225) 13.362 3.634 ( -18.806 -4.099 5.937) 20.142 3.884 ( -0.726 0.411 0.816) 1.167 4.268 ( -10.551 -1.902 -1.059) 10.773 4.360 ( -10.465 -4.139 -6.133) 12.817 5.289 ( 15.061 2.239 1.299) 15.282 10.834 ( 12.068 1.835 -0.119) 12.207 12.041 ( 23.333 4.585 5.522) 24.412 12.554 ( -1.989 -5.962 -12.422) 13.921 12.990 ( -3.131 2.142 -1.376) 4.036 15.374 ( -29.716 -6.198 -2.770) 30.481 17.231 ( 11.094 5.082 7.389) 14.265======================= Grid point 664 (130/144) =======================q-point: ( 0.14 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.912 ( 9.774 12.327 1.528) 15.806 2.119 ( 8.137 10.181 9.408) 16.074 2.607 ( 9.291 13.760 -6.739) 17.918 2.979 ( 5.157 12.629 -6.748) 15.219 3.886 ( 3.594 7.589 3.659) 9.160 3.915 ( 3.057 4.391 0.587) 5.382 4.425 ( 3.699 6.964 -1.155) 7.969 4.562 ( 5.973 13.833 0.356) 15.072 5.075 ( -4.983 -7.508 0.227) 9.014 10.564 ( -9.999 -16.195 0.052) 19.033 11.597 ( -13.839 -20.930 3.208) 25.296 12.501 ( -3.503 -2.757 -4.505) 6.338 13.077 ( 2.711 4.260 -1.710) 5.331 15.818 ( 10.225 20.688 -1.573) 23.131 17.138 ( 1.218 -6.268 2.821) 6.981======================= Grid point 665 (131/144) =======================q-point: ( 0.21 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.230 ( 9.418 14.569 -2.577) 17.539 2.370 ( 5.206 14.237 4.506) 15.814 2.918 ( 12.613 8.459 -2.826) 15.447 3.221 ( 6.514 12.838 -6.327) 15.725 3.928 ( 1.138 0.715 0.209) 1.360 4.064 ( 2.945 5.985 2.085) 6.989 4.525 ( 1.056 2.575 1.259) 3.055 4.790 ( 2.689 11.224 2.255) 11.760 5.017 ( 5.820 -1.096 0.531) 5.946 10.155 ( -14.244 -19.890 -0.075) 24.464 11.185 ( -11.624 -13.110 2.944) 17.766 12.365 ( -5.606 -8.068 -1.027) 9.878 13.181 ( 2.851 6.561 -1.025) 7.226 16.147 ( 7.360 13.235 0.618) 15.156 17.127 ( 2.470 -3.597 -1.702) 4.683======================= Grid point 666 (132/144) =======================q-point: ( 0.29 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.511 ( 3.184 16.178 -1.488) 16.556 2.589 ( 3.573 13.530 -1.037) 14.032 3.223 ( 12.751 6.048 -0.470) 14.120 3.442 ( 4.249 10.034 -4.296) 11.712 3.958 ( 1.123 1.305 -1.261) 2.134 4.133 ( 0.105 2.333 1.748) 2.917 4.520 ( -2.154 0.945 2.192) 3.215 4.911 ( 2.732 6.043 0.997) 6.706 5.204 ( 11.827 0.220 2.580) 12.107 9.684 ( -13.891 -20.652 0.004) 24.889 10.941 ( -4.876 -4.773 2.396) 7.232 12.139 ( -8.364 -10.878 0.471) 13.729 13.308 ( 2.832 7.621 -0.590) 8.152 16.369 ( 5.242 8.937 2.137) 10.579 17.129 ( 1.187 -3.137 -4.012) 5.229======================= Grid point 667 (133/144) =======================q-point: ( 0.36 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.658 ( -5.256 16.852 2.298) 17.802 2.769 ( 2.157 9.588 -6.006) 11.517 3.455 ( 6.363 1.954 -2.161) 6.998 3.588 ( 2.804 9.243 3.320) 10.214 3.988 ( -0.771 2.592 -4.323) 5.099 4.127 ( -0.927 -0.459 1.100) 1.510 4.503 ( -0.987 1.524 1.662) 2.461 5.011 ( 3.427 1.734 0.737) 3.911 5.381 ( 9.448 -3.791 2.545) 10.494 9.289 ( -6.704 -17.652 0.179) 18.883 10.904 ( 1.529 1.531 1.385) 2.569 11.875 ( -7.404 -10.659 0.935) 13.012 13.419 ( 0.769 6.774 -0.419) 6.831 16.527 ( 3.413 6.600 2.641) 7.885 17.097 ( -0.922 -3.315 -4.120) 5.368======================= Grid point 668 (134/144) =======================q-point: ( 0.43 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.686 ( -9.082 13.816 4.793) 17.214 2.837 ( -5.354 8.586 -7.461) 12.572 3.483 ( -0.828 -3.131 1.753) 3.683 3.726 ( -0.203 8.642 3.223) 9.226 3.952 ( -4.422 0.736 -3.905) 5.945 4.135 ( 2.152 -0.041 -2.155) 3.046 4.509 ( -0.328 1.388 0.901) 1.687 5.055 ( 0.960 -1.184 0.243) 1.543 5.451 ( 4.925 -7.796 1.921) 9.419 9.131 ( 6.252 -10.781 0.216) 12.464 10.958 ( 0.362 1.711 -0.539) 1.830 11.732 ( 2.809 -5.226 1.358) 6.086 13.462 ( -2.839 4.748 -0.290) 5.540 16.614 ( -0.398 3.989 1.089) 4.154 17.042 ( -1.212 -2.610 -1.461) 3.227======================= Grid point 670 (135/144) =======================q-point: (-0.50 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.624 ( -11.469 10.184 6.711) 16.742 2.750 ( -13.829 7.990 -5.816) 16.998 3.385 ( -4.551 -6.551 3.564) 8.737 3.692 ( -9.659 2.709 -4.831) 11.134 3.916 ( -0.857 1.568 1.893) 2.603 4.177 ( 1.585 0.427 -3.280) 3.667 4.520 ( 0.084 1.476 0.114) 1.482 5.020 ( -2.974 -1.725 -0.374) 3.458 5.395 ( -0.617 -10.412 1.380) 10.521 9.290 ( 18.723 -3.045 0.072) 18.970 10.943 ( -0.601 -0.873 -2.152) 2.399 11.875 ( 13.491 1.084 0.968) 13.569 13.416 ( -6.395 2.689 -0.113) 6.939 16.580 ( -5.740 0.228 -2.584) 6.299 17.017 ( 0.102 -0.437 3.622) 3.649======================= Grid point 671 (136/144) =======================q-point: (-0.43 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.489 ( -12.062 3.278 5.980) 13.856 2.525 ( -20.374 9.906 -0.673) 22.664 3.186 ( -9.159 -7.939 0.893) 12.154 3.498 ( -12.714 -0.331 -6.948) 14.492 3.918 ( -0.820 1.342 2.181) 2.689 4.175 ( -2.017 -0.779 -1.861) 2.853 4.546 ( 0.972 1.185 -0.280) 1.558 4.926 ( -6.457 0.754 -0.850) 6.556 5.224 ( -5.479 -11.189 0.969) 12.496 9.687 ( 25.060 1.574 -0.284) 25.111 10.989 ( 7.377 0.057 -1.981) 7.638 12.153 ( 14.575 1.366 -0.762) 14.659 13.303 ( -8.162 1.502 -0.088) 8.300 16.429 ( -9.794 -2.122 -4.105) 10.830 17.024 ( 0.106 1.166 6.368) 6.475======================= Grid point 672 (137/144) =======================q-point: (-0.36 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.206 ( -18.633 1.412 -0.393) 18.690 2.321 ( -14.870 6.954 8.915) 18.680 2.908 ( -13.603 -5.761 -2.978) 15.070 3.246 ( -14.166 -1.368 -7.162) 15.933 3.914 ( -0.946 0.814 1.386) 1.865 4.085 ( -6.815 -1.549 0.462) 7.004 4.540 ( -2.898 -1.228 -0.372) 3.170 4.809 ( -10.403 2.118 0.265) 10.620 5.028 ( -1.966 -6.995 -0.318) 7.273 10.161 ( 24.623 1.922 -0.552) 24.704 11.216 ( 17.374 0.596 -0.002) 17.385 12.384 ( 10.480 -0.878 -2.752) 10.870 13.176 ( -7.157 1.227 -0.642) 7.290 16.183 ( -15.202 -2.993 -3.185) 15.817 17.052 ( 1.079 2.896 5.750) 6.528======================= Grid point 680 (138/144) =======================q-point: ( 0.21 0.21 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.511 ( 8.326 11.995 -0.585) 14.613 2.701 ( 10.812 17.472 5.844) 21.362 3.087 ( 6.212 7.547 -2.395) 10.064 3.477 ( 4.933 11.804 -6.724) 14.453 3.943 ( 1.603 0.752 1.041) 2.054 4.157 ( 0.482 2.919 -0.132) 2.961 4.551 ( -0.590 0.186 0.822) 1.029 5.005 ( 1.010 8.187 2.237) 8.547 5.019 ( 3.659 2.106 -0.593) 4.264 9.702 ( -13.541 -23.301 -0.233) 26.950 10.976 ( -5.304 -6.613 0.636) 8.501 12.161 ( -7.262 -11.800 -0.179) 13.857 13.323 ( 4.274 7.070 -0.552) 8.280 16.388 ( 3.974 10.260 -1.126) 11.060 17.068 ( 2.052 -2.258 1.278) 3.308======================= Grid point 681 (139/144) =======================q-point: ( 0.29 0.21 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.752 ( 5.880 9.467 -1.239) 11.213 2.969 ( -2.742 19.306 5.506) 20.263 3.319 ( 12.464 3.572 -2.902) 13.286 3.645 ( 1.764 9.567 -3.405) 10.307 3.993 ( 2.481 1.931 -0.895) 3.269 4.159 ( -2.037 0.111 -0.505) 2.102 4.538 ( -1.067 0.651 1.166) 1.710 5.019 ( -1.922 4.325 1.086) 4.856 5.173 ( 8.921 -3.098 1.042) 9.501 9.241 ( -10.833 -21.434 0.183) 24.017 10.906 ( 0.211 1.606 0.977) 1.892 11.890 ( -8.085 -13.300 0.908) 15.591 13.461 ( 2.716 6.854 -0.576) 7.395 16.546 ( 3.183 8.311 0.509) 8.914 17.065 ( 0.542 -3.216 -1.404) 3.550======================= Grid point 682 (140/144) =======================q-point: ( 0.36 0.21 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.887 ( -1.661 7.802 0.471) 7.991 3.063 ( -3.911 13.719 1.857) 14.386 3.487 ( 0.076 3.238 -1.471) 3.557 3.782 ( 3.739 8.819 3.086) 10.064 4.048 ( -2.269 2.721 -6.399) 7.314 4.097 ( -0.595 -2.561 -0.057) 2.630 4.532 ( -0.635 1.152 1.006) 1.656 5.030 ( 0.377 0.350 0.560) 0.760 5.260 ( 6.778 -7.392 1.024) 10.081 8.936 ( -0.475 -15.531 0.401) 15.543 10.981 ( 1.673 5.928 0.711) 6.201 11.643 ( -2.862 -11.715 1.263) 12.125 13.545 ( -0.475 5.128 -0.605) 5.185 16.666 ( 0.910 6.896 0.983) 7.025 17.024 ( -0.536 -3.920 -1.865) 4.374======================= Grid point 683 (141/144) =======================q-point: (-0.57 0.21 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.858 ( -8.149 5.010 3.287) 10.114 3.116 ( -7.229 13.817 -3.290) 15.937 3.412 ( -7.483 -2.586 4.960) 9.343 3.881 ( -6.543 4.312 -3.560) 8.607 3.946 ( -1.637 -0.211 1.056) 1.959 4.140 ( 3.028 0.568 -3.905) 4.974 4.535 ( -0.287 1.067 0.676) 1.295 5.037 ( 0.000 0.188 -0.193) 0.269 5.260 ( 3.233 -9.872 1.053) 10.441 8.936 ( 13.707 -7.354 0.376) 15.560 10.994 ( -4.882 1.459 -0.435) 5.114 11.640 ( 11.457 -3.423 1.601) 12.064 13.544 ( -4.311 2.973 -0.503) 5.261 16.688 ( -4.727 2.791 -1.106) 5.600 16.996 ( 1.303 -1.544 0.760) 2.159======================= Grid point 684 (142/144) =======================q-point: (-0.50 0.21 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.721 ( -11.164 2.407 2.341) 11.658 3.024 ( -20.457 12.767 0.700) 24.124 3.232 ( -4.635 -7.135 2.802) 8.958 3.704 ( -10.839 -1.651 -7.653) 13.371 3.956 ( -1.478 2.158 2.560) 3.660 4.181 ( 0.803 -0.242 -2.223) 2.376 4.544 ( 0.287 0.597 0.526) 0.845 5.032 ( -2.725 3.615 -0.456) 4.550 5.173 ( -1.390 -10.141 1.281) 10.315 9.241 ( 24.002 -1.372 0.142) 24.042 10.924 ( -0.999 -0.945 -0.628) 1.512 11.890 ( 15.861 0.345 0.912) 15.891 13.459 ( -7.362 1.237 -0.395) 7.476 16.573 ( -8.321 -0.919 -2.243) 8.666 17.026 ( 1.457 1.336 2.445) 3.144======================= Grid point 695 (143/144) =======================q-point: ( 0.29 0.29 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.927 ( 5.771 7.415 0.717) 9.423 3.206 ( -3.742 1.376 2.600) 4.760 3.470 ( 13.193 12.276 3.713) 18.400 3.831 ( -0.263 8.464 -4.774) 9.721 4.017 ( 4.013 -0.478 0.722) 4.105 4.138 ( -2.862 -1.962 -4.220) 5.463 4.546 ( 0.010 0.231 0.803) 0.836 5.083 ( -3.972 0.341 0.921) 4.092 5.097 ( 2.616 -2.079 -0.125) 3.344 8.856 ( -8.346 -14.438 0.432) 16.683 11.006 ( 3.836 7.554 0.518) 8.488 11.604 ( -7.787 -13.794 1.380) 15.900 13.576 ( 2.392 4.058 -0.670) 4.757 16.709 ( 3.108 7.195 -0.671) 7.866 16.992 ( -0.970 -3.881 -0.038) 4.001======================= Grid point 696 (144/144) =======================q-point: ( 0.36 0.29 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.032 ( -4.430 5.997 1.083) 7.534 3.170 ( 2.568 -1.832 1.185) 3.370 3.647 ( -7.493 9.305 6.544) 13.622 3.930 ( 3.978 4.870 1.416) 6.446 4.001 ( -3.974 -5.215 -3.389) 7.381 4.101 ( 1.019 1.078 -7.587) 7.731 4.548 ( -0.198 0.397 0.799) 0.914 5.041 ( -0.411 1.261 0.173) 1.338 5.113 ( 3.134 -5.797 0.308) 6.597 8.699 ( 3.677 -6.362 0.504) 7.365 11.136 ( -4.466 8.180 0.829) 9.356 11.407 ( 5.722 -10.201 1.413) 11.782 13.619 ( -1.104 1.888 -0.761) 2.316 16.801 ( -2.633 5.606 -0.332) 6.203 16.936 ( 1.820 -4.294 -0.499) 4.691=================== End of collection of collisions ===================----------- Thermal conductivity (W/m-k) with tetrahedron method -----------# T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/20580 10.0 2012.528 2012.528 2964.656 -0.000 -0.000 0.000 3/20580 20.0 972.482 972.482 857.585 -0.000 -0.000 0.000 3/20580 30.0 434.856 434.856 284.206 -0.000 -0.000 0.000 3/20580 40.0 251.503 251.503 140.231 -0.000 -0.000 0.000 3/20580 50.0 175.068 175.068 89.248 -0.000 -0.000 0.000 3/20580 60.0 134.841 134.841 65.242 -0.000 -0.000 0.000 3/20580 70.0 109.952 109.952 51.551 -0.000 -0.000 0.000 3/20580 80.0 92.805 92.805 42.675 -0.000 -0.000 0.000 3/20580 90.0 80.130 80.130 36.402 -0.000 -0.000 0.000 3/20580 100.0 70.319 70.319 31.706 -0.000 -0.000 0.000 3/20580 110.0 62.491 62.491 28.047 -0.000 -0.000 0.000 3/20580 120.0 56.112 56.112 25.117 -0.000 -0.000 0.000 3/20580 130.0 50.829 50.829 22.720 -0.000 -0.000 0.000 3/20580 140.0 46.399 46.399 20.728 -0.000 -0.000 0.000 3/20580 150.0 42.642 42.642 19.049 -0.000 -0.000 0.000 3/20580 160.0 39.425 39.425 17.618 -0.000 -0.000 0.000 3/20580 170.0 36.646 36.646 16.386 -0.000 -0.000 0.000 3/20580 180.0 34.226 34.226 15.315 -0.000 -0.000 0.000 3/20580 190.0 32.102 32.102 14.377 -0.000 -0.000 0.000 3/20580 200.0 30.225 30.225 13.549 -0.000 -0.000 0.000 3/20580 210.0 28.556 28.556 12.813 -0.000 -0.000 0.000 3/20580 220.0 27.063 27.063 12.154 -0.000 -0.000 0.000 3/20580 230.0 25.721 25.721 11.562 -0.000 -0.000 0.000 3/20580 240.0 24.507 24.507 11.026 -0.000 -0.000 0.000 3/20580 250.0 23.405 23.405 10.539 -0.000 -0.000 0.000 3/20580 260.0 22.399 22.399 10.095 -0.000 -0.000 0.000 3/20580 270.0 21.479 21.479 9.688 -0.000 -0.000 0.000 3/20580 280.0 20.633 20.633 9.314 -0.000 -0.000 0.000 3/20580 290.0 19.852 19.852 8.969 -0.000 -0.000 0.000 3/20580 300.0 19.131 19.131 8.649 -0.000 -0.000 0.000 3/20580 310.0 18.461 18.461 8.352 -0.000 -0.000 0.000 3/20580 320.0 17.838 17.838 8.075 -0.000 -0.000 0.000 3/20580 330.0 17.256 17.256 7.817 -0.000 -0.000 0.000 3/20580 340.0 16.712 16.712 7.575 -0.000 -0.000 0.000 3/20580 350.0 16.203 16.203 7.348 -0.000 -0.000 0.000 3/20580 360.0 15.724 15.724 7.135 -0.000 -0.000 0.000 3/20580 370.0 15.274 15.274 6.935 -0.000 -0.000 0.000 3/20580 380.0 14.849 14.849 6.745 -0.000 -0.000 0.000 3/20580 390.0 14.449 14.449 6.566 -0.000 -0.000 0.000 3/20580 400.0 14.069 14.069 6.397 -0.000 -0.000 0.000 3/20580 410.0 13.710 13.710 6.236 -0.000 -0.000 0.000 3/20580 420.0 13.369 13.369 6.084 -0.000 -0.000 0.000 3/20580 430.0 13.045 13.045 5.939 -0.000 -0.000 0.000 3/20580 440.0 12.736 12.736 5.801 -0.000 -0.000 0.000 3/20580 450.0 12.442 12.442 5.669 -0.000 -0.000 0.000 3/20580 460.0 12.162 12.162 5.543 -0.000 -0.000 0.000 3/20580 470.0 11.895 11.895 5.423 -0.000 -0.000 0.000 3/20580 480.0 11.639 11.639 5.308 -0.000 -0.000 0.000 3/20580 490.0 11.394 11.394 5.199 -0.000 -0.000 0.000 3/20580 500.0 11.160 11.160 5.093 -0.000 -0.000 0.000 3/20580 510.0 10.935 10.935 4.992 -0.000 -0.000 0.000 3/20580 520.0 10.719 10.719 4.895 -0.000 -0.000 0.000 3/20580 530.0 10.512 10.512 4.802 -0.000 -0.000 0.000 3/20580 540.0 10.313 10.313 4.712 -0.000 -0.000 0.000 3/20580 550.0 10.121 10.121 4.626 -0.000 -0.000 0.000 3/20580 560.0 9.936 9.936 4.542 -0.000 -0.000 0.000 3/20580 570.0 9.759 9.759 4.462 -0.000 -0.000 0.000 3/20580 580.0 9.587 9.587 4.385 -0.000 -0.000 0.000 3/20580 590.0 9.422 9.422 4.310 -0.000 -0.000 0.000 3/20580 600.0 9.262 9.262 4.238 -0.000 -0.000 0.000 3/20580 610.0 9.108 9.108 4.169 -0.000 -0.000 0.000 3/20580 620.0 8.959 8.959 4.101 -0.000 -0.000 0.000 3/20580 630.0 8.814 8.814 4.036 -0.000 -0.000 0.000 3/20580 640.0 8.675 8.675 3.973 -0.000 -0.000 0.000 3/20580 650.0 8.540 8.540 3.912 -0.000 -0.000 0.000 3/20580 660.0 8.409 8.409 3.852 -0.000 -0.000 0.000 3/20580 670.0 8.282 8.282 3.795 -0.000 -0.000 0.000 3/20580 680.0 8.158 8.158 3.739 -0.000 -0.000 0.000 3/20580 690.0 8.039 8.039 3.685 -0.000 -0.000 0.000 3/20580 700.0 7.923 7.923 3.633 -0.000 -0.000 0.000 3/20580 710.0 7.810 7.810 3.582 -0.000 -0.000 0.000 3/20580 720.0 7.701 7.701 3.532 -0.000 -0.000 0.000 3/20580 730.0 7.595 7.595 3.484 -0.000 -0.000 0.000 3/20580 740.0 7.491 7.491 3.437 -0.000 -0.000 0.000 3/20580 750.0 7.391 7.391 3.391 -0.000 -0.000 0.000 3/20580 760.0 7.293 7.293 3.347 -0.000 -0.000 0.000 3/20580 770.0 7.197 7.197 3.304 -0.000 -0.000 0.000 3/20580 780.0 7.105 7.105 3.261 -0.000 -0.000 0.000 3/20580 790.0 7.014 7.014 3.220 -0.000 -0.000 0.000 3/20580 800.0 6.926 6.926 3.180 -0.000 -0.000 0.000 3/20580 810.0 6.840 6.840 3.141 -0.000 -0.000 0.000 3/20580 820.0 6.756 6.756 3.103 -0.000 -0.000 0.000 3/20580 830.0 6.675 6.675 3.066 -0.000 -0.000 0.000 3/20580 840.0 6.595 6.595 3.030 -0.000 -0.000 0.000 3/20580 850.0 6.517 6.517 2.994 -0.000 -0.000 0.000 3/20580 860.0 6.441 6.441 2.960 -0.000 -0.000 0.000 3/20580 870.0 6.367 6.367 2.926 -0.000 -0.000 0.000 3/20580 880.0 6.294 6.294 2.893 -0.000 -0.000 0.000 3/20580 890.0 6.223 6.223 2.861 -0.000 -0.000 0.000 3/20580 900.0 6.154 6.154 2.829 -0.000 -0.000 0.000 3/20580 910.0 6.086 6.086 2.798 -0.000 -0.000 0.000 3/20580 920.0 6.020 6.020 2.768 -0.000 -0.000 0.000 3/20580 930.0 5.955 5.955 2.739 -0.000 -0.000 0.000 3/20580 940.0 5.892 5.892 2.710 -0.000 -0.000 0.000 3/20580 950.0 5.830 5.830 2.682 -0.000 -0.000 0.000 3/20580 960.0 5.769 5.769 2.654 -0.000 -0.000 0.000 3/20580 970.0 5.709 5.709 2.627 -0.000 -0.000 0.000 3/20580 980.0 5.651 5.651 2.600 -0.000 -0.000 0.000 3/20580 990.0 5.594 5.594 2.574 -0.000 -0.000 0.000 3/20580 1000.0 5.538 5.538 2.549 -0.000 -0.000 0.000 3/20580Thermal conductivity related properties were written into "kappa-m14147.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 22:32:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|