# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/96fba35c-1200-4bc2-a2b9-9e83ef0e7a38/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 Zr2SN2 / P-3m1 (164) / materials id 553875](https://mdr.nims.go.jp/datasets/01017cd2-0a01-4cdc-bc13-ddd2d66a1484) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 10:54:48]-------------------------Compiled with OpenMP support (max 48 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)Number of symmetry operations in supercell: 216------------------------------ primitive cell ------------------------------Lattice vectors: a 3.594439268671888 0.000000000000000 0.000000000000000 b -1.797219634335944 3.112875719030214 0.000000000000000 c 0.000000000000000 0.000000000000000 6.370503440000000Atomic positions (fractional): *1 Zr 0.66666666666667 0.33333333333333 0.29487210729052 91.224 2 Zr 0.33333333333333 0.66666666666667 0.70512789270948 91.224 *3 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 *4 N 0.33333333333333 0.66666666666667 0.36485265580602 14.007 5 N 0.66666666666667 0.33333333333333 0.63514734419398 14.007-------------------------------- unit cell ---------------------------------Lattice vectors: a 3.594439268671888 0.000000000000000 0.000000000000000 b -1.797219634335944 3.112875719030214 0.000000000000000 c 0.000000000000000 0.000000000000000 6.370503440000000Atomic positions (fractional): *1 Zr 0.66666666666667 0.33333333333333 0.29487210729052 91.224 > 1 2 Zr 0.33333333333333 0.66666666666667 0.70512789270948 91.224 > 2 *3 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 3 *4 N 0.33333333333333 0.66666666666667 0.36485265580602 14.007 > 4 5 N 0.66666666666667 0.33333333333333 0.63514734419398 14.007 > 5-------------------------------- super cell --------------------------------Lattice vectors: a 10.783317806015663 0.000000000000000 0.000000000000000 b -5.391658903007832 9.338627157090642 0.000000000000000 c 0.000000000000000 0.000000000000000 12.741006880000000Atomic positions (fractional): *1 Zr 0.22222222222222 0.11111111111111 0.14743605364526 91.224 > 1 2 Zr 0.55555555555556 0.11111111111111 0.14743605364526 91.224 > 1 3 Zr 0.88888888888889 0.11111111111111 0.14743605364526 91.224 > 1 4 Zr 0.22222222222222 0.44444444444444 0.14743605364526 91.224 > 1 5 Zr 0.55555555555556 0.44444444444444 0.14743605364526 91.224 > 1 6 Zr 0.88888888888889 0.44444444444444 0.14743605364526 91.224 > 1 7 Zr 0.22222222222222 0.77777777777778 0.14743605364526 91.224 > 1 8 Zr 0.55555555555556 0.77777777777778 0.14743605364526 91.224 > 1 9 Zr 0.88888888888889 0.77777777777778 0.14743605364526 91.224 > 1 10 Zr 0.22222222222222 0.11111111111111 0.64743605364526 91.224 > 1 11 Zr 0.55555555555556 0.11111111111111 0.64743605364526 91.224 > 1 12 Zr 0.88888888888889 0.11111111111111 0.64743605364526 91.224 > 1 13 Zr 0.22222222222222 0.44444444444444 0.64743605364526 91.224 > 1 14 Zr 0.55555555555556 0.44444444444444 0.64743605364526 91.224 > 1 15 Zr 0.88888888888889 0.44444444444444 0.64743605364526 91.224 > 1 16 Zr 0.22222222222222 0.77777777777778 0.64743605364526 91.224 > 1 17 Zr 0.55555555555556 0.77777777777778 0.64743605364526 91.224 > 1 18 Zr 0.88888888888889 0.77777777777778 0.64743605364526 91.224 > 1 19 Zr 0.11111111111111 0.22222222222222 0.35256394635474 91.224 > 2 20 Zr 0.44444444444444 0.22222222222222 0.35256394635474 91.224 > 2 21 Zr 0.77777777777778 0.22222222222222 0.35256394635474 91.224 > 2 22 Zr 0.11111111111111 0.55555555555556 0.35256394635474 91.224 > 2 23 Zr 0.44444444444444 0.55555555555556 0.35256394635474 91.224 > 2 24 Zr 0.77777777777778 0.55555555555556 0.35256394635474 91.224 > 2 25 Zr 0.11111111111111 0.88888888888889 0.35256394635474 91.224 > 2 26 Zr 0.44444444444444 0.88888888888889 0.35256394635474 91.224 > 2 27 Zr 0.77777777777778 0.88888888888889 0.35256394635474 91.224 > 2 28 Zr 0.11111111111111 0.22222222222222 0.85256394635474 91.224 > 2 29 Zr 0.44444444444444 0.22222222222222 0.85256394635474 91.224 > 2 30 Zr 0.77777777777778 0.22222222222222 0.85256394635474 91.224 > 2 31 Zr 0.11111111111111 0.55555555555556 0.85256394635474 91.224 > 2 32 Zr 0.44444444444444 0.55555555555556 0.85256394635474 91.224 > 2 33 Zr 0.77777777777778 0.55555555555556 0.85256394635474 91.224 > 2 34 Zr 0.11111111111111 0.88888888888889 0.85256394635474 91.224 > 2 35 Zr 0.44444444444444 0.88888888888889 0.85256394635474 91.224 > 2 36 Zr 0.77777777777778 0.88888888888889 0.85256394635474 91.224 > 2 *37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 3 38 S 0.33333333333333 0.00000000000000 0.00000000000000 32.065 > 3 39 S 0.66666666666667 0.00000000000000 0.00000000000000 32.065 > 3 40 S 0.00000000000000 0.33333333333333 0.00000000000000 32.065 > 3 41 S 0.33333333333333 0.33333333333333 0.00000000000000 32.065 > 3 42 S 0.66666666666667 0.33333333333333 0.00000000000000 32.065 > 3 43 S 0.00000000000000 0.66666666666667 0.00000000000000 32.065 > 3 44 S 0.33333333333333 0.66666666666667 0.00000000000000 32.065 > 3 45 S 0.66666666666667 0.66666666666667 0.00000000000000 32.065 > 3 46 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 3 47 S 0.33333333333333 0.00000000000000 0.50000000000000 32.065 > 3 48 S 0.66666666666667 0.00000000000000 0.50000000000000 32.065 > 3 49 S 0.00000000000000 0.33333333333333 0.50000000000000 32.065 > 3 50 S 0.33333333333333 0.33333333333333 0.50000000000000 32.065 > 3 51 S 0.66666666666667 0.33333333333333 0.50000000000000 32.065 > 3 52 S 0.00000000000000 0.66666666666667 0.50000000000000 32.065 > 3 53 S 0.33333333333333 0.66666666666667 0.50000000000000 32.065 > 3 54 S 0.66666666666667 0.66666666666667 0.50000000000000 32.065 > 3 *55 N 0.11111111111111 0.22222222222222 0.18242632790301 14.007 > 4 56 N 0.44444444444444 0.22222222222222 0.18242632790301 14.007 > 4 57 N 0.77777777777778 0.22222222222222 0.18242632790301 14.007 > 4 58 N 0.11111111111111 0.55555555555556 0.18242632790301 14.007 > 4 59 N 0.44444444444444 0.55555555555556 0.18242632790301 14.007 > 4 60 N 0.77777777777778 0.55555555555556 0.18242632790301 14.007 > 4 61 N 0.11111111111111 0.88888888888889 0.18242632790301 14.007 > 4 62 N 0.44444444444444 0.88888888888889 0.18242632790301 14.007 > 4 63 N 0.77777777777778 0.88888888888889 0.18242632790301 14.007 > 4 64 N 0.11111111111111 0.22222222222222 0.68242632790301 14.007 > 4 65 N 0.44444444444444 0.22222222222222 0.68242632790301 14.007 > 4 66 N 0.77777777777778 0.22222222222222 0.68242632790301 14.007 > 4 67 N 0.11111111111111 0.55555555555556 0.68242632790301 14.007 > 4 68 N 0.44444444444444 0.55555555555556 0.68242632790301 14.007 > 4 69 N 0.77777777777778 0.55555555555556 0.68242632790301 14.007 > 4 70 N 0.11111111111111 0.88888888888889 0.68242632790301 14.007 > 4 71 N 0.44444444444444 0.88888888888889 0.68242632790301 14.007 > 4 72 N 0.77777777777778 0.88888888888889 0.68242632790301 14.007 > 4 73 N 0.22222222222222 0.11111111111111 0.31757367209699 14.007 > 5 74 N 0.55555555555556 0.11111111111111 0.31757367209699 14.007 > 5 75 N 0.88888888888889 0.11111111111111 0.31757367209699 14.007 > 5 76 N 0.22222222222222 0.44444444444444 0.31757367209699 14.007 > 5 77 N 0.55555555555556 0.44444444444444 0.31757367209699 14.007 > 5 78 N 0.88888888888889 0.44444444444444 0.31757367209699 14.007 > 5 79 N 0.22222222222222 0.77777777777778 0.31757367209699 14.007 > 5 80 N 0.55555555555556 0.77777777777778 0.31757367209699 14.007 > 5 81 N 0.88888888888889 0.77777777777778 0.31757367209699 14.007 > 5 82 N 0.22222222222222 0.11111111111111 0.81757367209699 14.007 > 5 83 N 0.55555555555556 0.11111111111111 0.81757367209699 14.007 > 5 84 N 0.88888888888889 0.11111111111111 0.81757367209699 14.007 > 5 85 N 0.22222222222222 0.44444444444444 0.81757367209699 14.007 > 5 86 N 0.55555555555556 0.44444444444444 0.81757367209699 14.007 > 5 87 N 0.88888888888889 0.44444444444444 0.81757367209699 14.007 > 5 88 N 0.22222222222222 0.77777777777778 0.81757367209699 14.007 > 5 89 N 0.55555555555556 0.77777777777778 0.81757367209699 14.007 > 5 90 N 0.88888888888889 0.77777777777778 0.81757367209699 14.007 > 5----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 9.9740686 -0.0000000 0.0000000 0.0000000 9.9740686 0.0000000 0.0000000 0.0000000 9.3917449-------------------------- Born effective charges -------------------------- 1 Zr 5.4093277 -0.0000000 0.0000000 -0.0000000 5.4093277 0.0000000 0.0000000 0.0000000 4.7649371 2 Zr 5.4093277 -0.0000000 0.0000000 -0.0000000 5.4093277 0.0000000 0.0000000 0.0000000 4.7649371 3 S -2.4126228 0.0000000 0.0000000 0.0000000 -2.4126228 0.0000000 0.0000000 0.0000000 -3.2332502 4 N -4.2030163 0.0000000 0.0000000 0.0000000 -4.2030163 0.0000000 0.0000000 0.0000000 -3.1483120 5 N -4.2030163 0.0000000 0.0000000 0.0000000 -4.2030163 0.0000000 0.0000000 0.0000000 -3.1483120----------------------------------------------------------------------------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: 172Finding 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): 0.004Solver_block: 80 / 80 - Time: 0.065Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.070--------------------------------- 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: 172Finding 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 10:54:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:54:51]-------------------------Compiled with OpenMP support (max 48 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [3 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.594439268671888 0.000000000000000 0.000000000000000 b -1.797219634335944 3.112875719030214 0.000000000000000 c 0.000000000000000 0.000000000000000 6.370503440000000Atomic positions (fractional): 1 Zr 0.66666666666667 0.33333333333333 0.29487210729052 91.224 2 Zr 0.33333333333333 0.66666666666667 0.70512789270948 91.224 3 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 4 N 0.33333333333333 0.66666666666667 0.36485265580602 14.007 5 N 0.66666666666667 0.33333333333333 0.63514734419398 14.007-------------------------------- supercell ---------------------------------Lattice vectors: a 10.783317806015663 0.000000000000000 0.000000000000000 b -5.391658903007832 9.338627157090642 0.000000000000000 c 0.000000000000000 0.000000000000000 12.741006880000000Atomic positions (fractional): 1 Zr 0.22222222222222 0.11111111111111 0.14743605364526 91.224 > 1 2 Zr 0.55555555555556 0.11111111111111 0.14743605364526 91.224 > 1 3 Zr 0.88888888888889 0.11111111111111 0.14743605364526 91.224 > 1 4 Zr 0.22222222222222 0.44444444444444 0.14743605364526 91.224 > 1 5 Zr 0.55555555555556 0.44444444444444 0.14743605364526 91.224 > 1 6 Zr 0.88888888888889 0.44444444444444 0.14743605364526 91.224 > 1 7 Zr 0.22222222222222 0.77777777777778 0.14743605364526 91.224 > 1 8 Zr 0.55555555555556 0.77777777777778 0.14743605364526 91.224 > 1 9 Zr 0.88888888888889 0.77777777777778 0.14743605364526 91.224 > 1 10 Zr 0.22222222222222 0.11111111111111 0.64743605364526 91.224 > 1 11 Zr 0.55555555555556 0.11111111111111 0.64743605364526 91.224 > 1 12 Zr 0.88888888888889 0.11111111111111 0.64743605364526 91.224 > 1 13 Zr 0.22222222222222 0.44444444444444 0.64743605364526 91.224 > 1 14 Zr 0.55555555555556 0.44444444444444 0.64743605364526 91.224 > 1 15 Zr 0.88888888888889 0.44444444444444 0.64743605364526 91.224 > 1 16 Zr 0.22222222222222 0.77777777777778 0.64743605364526 91.224 > 1 17 Zr 0.55555555555556 0.77777777777778 0.64743605364526 91.224 > 1 18 Zr 0.88888888888889 0.77777777777778 0.64743605364526 91.224 > 1 19 Zr 0.11111111111111 0.22222222222222 0.35256394635474 91.224 > 19 20 Zr 0.44444444444444 0.22222222222222 0.35256394635474 91.224 > 19 21 Zr 0.77777777777778 0.22222222222222 0.35256394635474 91.224 > 19 22 Zr 0.11111111111111 0.55555555555556 0.35256394635474 91.224 > 19 23 Zr 0.44444444444444 0.55555555555556 0.35256394635474 91.224 > 19 24 Zr 0.77777777777778 0.55555555555556 0.35256394635474 91.224 > 19 25 Zr 0.11111111111111 0.88888888888889 0.35256394635474 91.224 > 19 26 Zr 0.44444444444444 0.88888888888889 0.35256394635474 91.224 > 19 27 Zr 0.77777777777778 0.88888888888889 0.35256394635474 91.224 > 19 28 Zr 0.11111111111111 0.22222222222222 0.85256394635474 91.224 > 19 29 Zr 0.44444444444444 0.22222222222222 0.85256394635474 91.224 > 19 30 Zr 0.77777777777778 0.22222222222222 0.85256394635474 91.224 > 19 31 Zr 0.11111111111111 0.55555555555556 0.85256394635474 91.224 > 19 32 Zr 0.44444444444444 0.55555555555556 0.85256394635474 91.224 > 19 33 Zr 0.77777777777778 0.55555555555556 0.85256394635474 91.224 > 19 34 Zr 0.11111111111111 0.88888888888889 0.85256394635474 91.224 > 19 35 Zr 0.44444444444444 0.88888888888889 0.85256394635474 91.224 > 19 36 Zr 0.77777777777778 0.88888888888889 0.85256394635474 91.224 > 19 37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 37 38 S 0.33333333333333 0.00000000000000 0.00000000000000 32.065 > 37 39 S 0.66666666666667 0.00000000000000 0.00000000000000 32.065 > 37 40 S 0.00000000000000 0.33333333333333 0.00000000000000 32.065 > 37 41 S 0.33333333333333 0.33333333333333 0.00000000000000 32.065 > 37 42 S 0.66666666666667 0.33333333333333 0.00000000000000 32.065 > 37 43 S 0.00000000000000 0.66666666666667 0.00000000000000 32.065 > 37 44 S 0.33333333333333 0.66666666666667 0.00000000000000 32.065 > 37 45 S 0.66666666666667 0.66666666666667 0.00000000000000 32.065 > 37 46 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 37 47 S 0.33333333333333 0.00000000000000 0.50000000000000 32.065 > 37 48 S 0.66666666666667 0.00000000000000 0.50000000000000 32.065 > 37 49 S 0.00000000000000 0.33333333333333 0.50000000000000 32.065 > 37 50 S 0.33333333333333 0.33333333333333 0.50000000000000 32.065 > 37 51 S 0.66666666666667 0.33333333333333 0.50000000000000 32.065 > 37 52 S 0.00000000000000 0.66666666666667 0.50000000000000 32.065 > 37 53 S 0.33333333333333 0.66666666666667 0.50000000000000 32.065 > 37 54 S 0.66666666666667 0.66666666666667 0.50000000000000 32.065 > 37 55 N 0.11111111111111 0.22222222222222 0.18242632790301 14.007 > 55 56 N 0.44444444444444 0.22222222222222 0.18242632790301 14.007 > 55 57 N 0.77777777777778 0.22222222222222 0.18242632790301 14.007 > 55 58 N 0.11111111111111 0.55555555555556 0.18242632790301 14.007 > 55 59 N 0.44444444444444 0.55555555555556 0.18242632790301 14.007 > 55 60 N 0.77777777777778 0.55555555555556 0.18242632790301 14.007 > 55 61 N 0.11111111111111 0.88888888888889 0.18242632790301 14.007 > 55 62 N 0.44444444444444 0.88888888888889 0.18242632790301 14.007 > 55 63 N 0.77777777777778 0.88888888888889 0.18242632790301 14.007 > 55 64 N 0.11111111111111 0.22222222222222 0.68242632790301 14.007 > 55 65 N 0.44444444444444 0.22222222222222 0.68242632790301 14.007 > 55 66 N 0.77777777777778 0.22222222222222 0.68242632790301 14.007 > 55 67 N 0.11111111111111 0.55555555555556 0.68242632790301 14.007 > 55 68 N 0.44444444444444 0.55555555555556 0.68242632790301 14.007 > 55 69 N 0.77777777777778 0.55555555555556 0.68242632790301 14.007 > 55 70 N 0.11111111111111 0.88888888888889 0.68242632790301 14.007 > 55 71 N 0.44444444444444 0.88888888888889 0.68242632790301 14.007 > 55 72 N 0.77777777777778 0.88888888888889 0.68242632790301 14.007 > 55 73 N 0.22222222222222 0.11111111111111 0.31757367209699 14.007 > 73 74 N 0.55555555555556 0.11111111111111 0.31757367209699 14.007 > 73 75 N 0.88888888888889 0.11111111111111 0.31757367209699 14.007 > 73 76 N 0.22222222222222 0.44444444444444 0.31757367209699 14.007 > 73 77 N 0.55555555555556 0.44444444444444 0.31757367209699 14.007 > 73 78 N 0.88888888888889 0.44444444444444 0.31757367209699 14.007 > 73 79 N 0.22222222222222 0.77777777777778 0.31757367209699 14.007 > 73 80 N 0.55555555555556 0.77777777777778 0.31757367209699 14.007 > 73 81 N 0.88888888888889 0.77777777777778 0.31757367209699 14.007 > 73 82 N 0.22222222222222 0.11111111111111 0.81757367209699 14.007 > 73 83 N 0.55555555555556 0.11111111111111 0.81757367209699 14.007 > 73 84 N 0.88888888888889 0.11111111111111 0.81757367209699 14.007 > 73 85 N 0.22222222222222 0.44444444444444 0.81757367209699 14.007 > 73 86 N 0.55555555555556 0.44444444444444 0.81757367209699 14.007 > 73 87 N 0.88888888888889 0.44444444444444 0.81757367209699 14.007 > 73 88 N 0.22222222222222 0.77777777777778 0.81757367209699 14.007 > 73 89 N 0.55555555555556 0.77777777777778 0.81757367209699 14.007 > 73 90 N 0.88888888888889 0.77777777777778 0.81757367209699 14.007 > 73----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 9.9740686 -0.0000000 0.0000000 0.0000000 9.9740686 0.0000000 0.0000000 0.0000000 9.3917449-------------------------- Born effective charges -------------------------- 1 Zr 5.4093277 -0.0000000 0.0000000 -0.0000000 5.4093277 0.0000000 0.0000000 0.0000000 4.7649371 2 Zr 5.4093277 -0.0000000 0.0000000 -0.0000000 5.4093277 0.0000000 0.0000000 0.0000000 4.7649371 3 S -2.4126228 0.0000000 0.0000000 0.0000000 -2.4126228 0.0000000 0.0000000 0.0000000 -3.2332502 4 N -4.2030163 0.0000000 0.0000000 0.0000000 -4.2030163 0.0000000 0.0000000 0.0000000 -3.1483120 5 N -4.2030163 0.0000000 0.0000000 0.0000000 -4.2030163 0.0000000 0.0000000 0.0000000 -3.1483120----------------------------------------------------------------------------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 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 10:54:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:54:55]-------------------------Compiled with OpenMP support (max 48 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [3 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.594439268671888 0.000000000000000 0.000000000000000 b -1.797219634335944 3.112875719030214 0.000000000000000 c 0.000000000000000 0.000000000000000 6.370503440000000Atomic positions (fractional): 1 Zr 0.66666666666667 0.33333333333333 0.29487210729052 91.224 2 Zr 0.33333333333333 0.66666666666667 0.70512789270948 91.224 3 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 4 N 0.33333333333333 0.66666666666667 0.36485265580602 14.007 5 N 0.66666666666667 0.33333333333333 0.63514734419398 14.007-------------------------------- supercell ---------------------------------Lattice vectors: a 10.783317806015663 0.000000000000000 0.000000000000000 b -5.391658903007832 9.338627157090642 0.000000000000000 c 0.000000000000000 0.000000000000000 12.741006880000000Atomic positions (fractional): 1 Zr 0.22222222222222 0.11111111111111 0.14743605364526 91.224 > 1 2 Zr 0.55555555555556 0.11111111111111 0.14743605364526 91.224 > 1 3 Zr 0.88888888888889 0.11111111111111 0.14743605364526 91.224 > 1 4 Zr 0.22222222222222 0.44444444444444 0.14743605364526 91.224 > 1 5 Zr 0.55555555555556 0.44444444444444 0.14743605364526 91.224 > 1 6 Zr 0.88888888888889 0.44444444444444 0.14743605364526 91.224 > 1 7 Zr 0.22222222222222 0.77777777777778 0.14743605364526 91.224 > 1 8 Zr 0.55555555555556 0.77777777777778 0.14743605364526 91.224 > 1 9 Zr 0.88888888888889 0.77777777777778 0.14743605364526 91.224 > 1 10 Zr 0.22222222222222 0.11111111111111 0.64743605364526 91.224 > 1 11 Zr 0.55555555555556 0.11111111111111 0.64743605364526 91.224 > 1 12 Zr 0.88888888888889 0.11111111111111 0.64743605364526 91.224 > 1 13 Zr 0.22222222222222 0.44444444444444 0.64743605364526 91.224 > 1 14 Zr 0.55555555555556 0.44444444444444 0.64743605364526 91.224 > 1 15 Zr 0.88888888888889 0.44444444444444 0.64743605364526 91.224 > 1 16 Zr 0.22222222222222 0.77777777777778 0.64743605364526 91.224 > 1 17 Zr 0.55555555555556 0.77777777777778 0.64743605364526 91.224 > 1 18 Zr 0.88888888888889 0.77777777777778 0.64743605364526 91.224 > 1 19 Zr 0.11111111111111 0.22222222222222 0.35256394635474 91.224 > 19 20 Zr 0.44444444444444 0.22222222222222 0.35256394635474 91.224 > 19 21 Zr 0.77777777777778 0.22222222222222 0.35256394635474 91.224 > 19 22 Zr 0.11111111111111 0.55555555555556 0.35256394635474 91.224 > 19 23 Zr 0.44444444444444 0.55555555555556 0.35256394635474 91.224 > 19 24 Zr 0.77777777777778 0.55555555555556 0.35256394635474 91.224 > 19 25 Zr 0.11111111111111 0.88888888888889 0.35256394635474 91.224 > 19 26 Zr 0.44444444444444 0.88888888888889 0.35256394635474 91.224 > 19 27 Zr 0.77777777777778 0.88888888888889 0.35256394635474 91.224 > 19 28 Zr 0.11111111111111 0.22222222222222 0.85256394635474 91.224 > 19 29 Zr 0.44444444444444 0.22222222222222 0.85256394635474 91.224 > 19 30 Zr 0.77777777777778 0.22222222222222 0.85256394635474 91.224 > 19 31 Zr 0.11111111111111 0.55555555555556 0.85256394635474 91.224 > 19 32 Zr 0.44444444444444 0.55555555555556 0.85256394635474 91.224 > 19 33 Zr 0.77777777777778 0.55555555555556 0.85256394635474 91.224 > 19 34 Zr 0.11111111111111 0.88888888888889 0.85256394635474 91.224 > 19 35 Zr 0.44444444444444 0.88888888888889 0.85256394635474 91.224 > 19 36 Zr 0.77777777777778 0.88888888888889 0.85256394635474 91.224 > 19 37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 37 38 S 0.33333333333333 0.00000000000000 0.00000000000000 32.065 > 37 39 S 0.66666666666667 0.00000000000000 0.00000000000000 32.065 > 37 40 S 0.00000000000000 0.33333333333333 0.00000000000000 32.065 > 37 41 S 0.33333333333333 0.33333333333333 0.00000000000000 32.065 > 37 42 S 0.66666666666667 0.33333333333333 0.00000000000000 32.065 > 37 43 S 0.00000000000000 0.66666666666667 0.00000000000000 32.065 > 37 44 S 0.33333333333333 0.66666666666667 0.00000000000000 32.065 > 37 45 S 0.66666666666667 0.66666666666667 0.00000000000000 32.065 > 37 46 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 37 47 S 0.33333333333333 0.00000000000000 0.50000000000000 32.065 > 37 48 S 0.66666666666667 0.00000000000000 0.50000000000000 32.065 > 37 49 S 0.00000000000000 0.33333333333333 0.50000000000000 32.065 > 37 50 S 0.33333333333333 0.33333333333333 0.50000000000000 32.065 > 37 51 S 0.66666666666667 0.33333333333333 0.50000000000000 32.065 > 37 52 S 0.00000000000000 0.66666666666667 0.50000000000000 32.065 > 37 53 S 0.33333333333333 0.66666666666667 0.50000000000000 32.065 > 37 54 S 0.66666666666667 0.66666666666667 0.50000000000000 32.065 > 37 55 N 0.11111111111111 0.22222222222222 0.18242632790301 14.007 > 55 56 N 0.44444444444444 0.22222222222222 0.18242632790301 14.007 > 55 57 N 0.77777777777778 0.22222222222222 0.18242632790301 14.007 > 55 58 N 0.11111111111111 0.55555555555556 0.18242632790301 14.007 > 55 59 N 0.44444444444444 0.55555555555556 0.18242632790301 14.007 > 55 60 N 0.77777777777778 0.55555555555556 0.18242632790301 14.007 > 55 61 N 0.11111111111111 0.88888888888889 0.18242632790301 14.007 > 55 62 N 0.44444444444444 0.88888888888889 0.18242632790301 14.007 > 55 63 N 0.77777777777778 0.88888888888889 0.18242632790301 14.007 > 55 64 N 0.11111111111111 0.22222222222222 0.68242632790301 14.007 > 55 65 N 0.44444444444444 0.22222222222222 0.68242632790301 14.007 > 55 66 N 0.77777777777778 0.22222222222222 0.68242632790301 14.007 > 55 67 N 0.11111111111111 0.55555555555556 0.68242632790301 14.007 > 55 68 N 0.44444444444444 0.55555555555556 0.68242632790301 14.007 > 55 69 N 0.77777777777778 0.55555555555556 0.68242632790301 14.007 > 55 70 N 0.11111111111111 0.88888888888889 0.68242632790301 14.007 > 55 71 N 0.44444444444444 0.88888888888889 0.68242632790301 14.007 > 55 72 N 0.77777777777778 0.88888888888889 0.68242632790301 14.007 > 55 73 N 0.22222222222222 0.11111111111111 0.31757367209699 14.007 > 73 74 N 0.55555555555556 0.11111111111111 0.31757367209699 14.007 > 73 75 N 0.88888888888889 0.11111111111111 0.31757367209699 14.007 > 73 76 N 0.22222222222222 0.44444444444444 0.31757367209699 14.007 > 73 77 N 0.55555555555556 0.44444444444444 0.31757367209699 14.007 > 73 78 N 0.88888888888889 0.44444444444444 0.31757367209699 14.007 > 73 79 N 0.22222222222222 0.77777777777778 0.31757367209699 14.007 > 73 80 N 0.55555555555556 0.77777777777778 0.31757367209699 14.007 > 73 81 N 0.88888888888889 0.77777777777778 0.31757367209699 14.007 > 73 82 N 0.22222222222222 0.11111111111111 0.81757367209699 14.007 > 73 83 N 0.55555555555556 0.11111111111111 0.81757367209699 14.007 > 73 84 N 0.88888888888889 0.11111111111111 0.81757367209699 14.007 > 73 85 N 0.22222222222222 0.44444444444444 0.81757367209699 14.007 > 73 86 N 0.55555555555556 0.44444444444444 0.81757367209699 14.007 > 73 87 N 0.88888888888889 0.44444444444444 0.81757367209699 14.007 > 73 88 N 0.22222222222222 0.77777777777778 0.81757367209699 14.007 > 73 89 N 0.55555555555556 0.77777777777778 0.81757367209699 14.007 > 73 90 N 0.88888888888889 0.77777777777778 0.81757367209699 14.007 > 73----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 9.9740686 -0.0000000 0.0000000 0.0000000 9.9740686 0.0000000 0.0000000 0.0000000 9.3917449-------------------------- Born effective charges -------------------------- 1 Zr 5.4093277 -0.0000000 0.0000000 -0.0000000 5.4093277 0.0000000 0.0000000 0.0000000 4.7649371 2 Zr 5.4093277 -0.0000000 0.0000000 -0.0000000 5.4093277 0.0000000 0.0000000 0.0000000 4.7649371 3 S -2.4126228 0.0000000 0.0000000 0.0000000 -2.4126228 0.0000000 0.0000000 0.0000000 -3.2332502 4 N -4.2030163 0.0000000 0.0000000 0.0000000 -4.2030163 0.0000000 0.0000000 0.0000000 -3.1483120 5 N -4.2030163 0.0000000 0.0000000 0.0000000 -4.2030163 0.0000000 0.0000000 0.0000000 -3.1483120----------------------------------------------------------------------------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 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 16 16 8 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.00, Number of G-points: 313, Lambda: 0.33Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/213) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 213Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 4.846 ( 0.000 0.000 0.000) 0.000 4.846 ( 0.000 0.000 0.000) 0.000 5.595 ( 0.000 0.000 0.000) 0.000 5.595 ( 0.000 0.000 0.000) 0.000 7.595 ( 0.000 0.000 0.000) 0.000 8.174 ( 0.000 0.000 0.000) 0.000 14.949 ( 0.000 0.000 0.000) 0.000 14.949 ( 0.000 0.000 0.000) 0.000 16.102 ( 0.000 0.000 0.000) 0.000 17.070 ( 0.000 0.000 0.000) 0.000 17.789 ( 0.000 0.000 0.000) 0.000 17.789 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/213) =======================q-point: ( 0.06 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.601 ( 26.181 15.115 0.765) 30.240 0.846 ( 36.224 20.914 5.182) 42.148 1.428 ( 60.876 35.147 -3.324) 70.372 4.857 ( 1.097 0.633 -0.933) 1.573 5.026 ( 15.076 8.704 0.202) 17.410 5.620 ( 2.183 1.260 0.795) 2.643 6.558 ( 3.693 2.132 0.556) 4.300 7.589 ( -0.459 -0.265 1.920) 1.991 8.122 ( -4.367 -2.521 0.291) 5.051 14.926 ( -2.134 -1.232 0.679) 2.556 15.800 ( -22.326 -12.890 0.273) 25.781 16.974 ( -8.164 -4.713 1.125) 9.493 17.758 ( -2.576 -1.487 -0.593) 3.032 18.051 ( 18.965 10.950 4.553) 22.368 20.533 ( 2.289 1.321 -6.177) 6.719======================= Grid point 2 (3/213) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.218 ( 27.122 15.659 1.374) 31.348 1.673 ( 34.938 20.171 5.840) 40.763 2.804 ( 57.404 33.142 -4.330) 66.425 4.905 ( 3.216 1.857 -0.902) 3.821 5.505 ( 25.166 14.530 -0.363) 29.062 5.692 ( 3.949 2.280 0.824) 4.634 6.668 ( 5.265 3.040 1.980) 6.393 7.575 ( -0.734 -0.424 2.168) 2.328 7.988 ( -6.560 -3.787 2.458) 7.963 14.838 ( -5.739 -3.313 1.284) 6.750 15.211 ( -26.662 -15.393 1.090) 30.806 16.705 ( -14.724 -8.501 2.661) 17.209 17.680 ( -3.872 -2.235 -1.188) 4.626 18.529 ( 20.594 11.890 5.956) 24.514 20.599 ( 3.072 1.774 -10.499) 11.082======================= Grid point 3 (4/213) =======================q-point: ( 0.19 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.857 ( 27.899 16.107 1.768) 32.263 2.457 ( 32.571 18.805 6.340) 38.140 4.060 ( 50.099 28.925 -6.970) 58.268 5.010 ( 5.843 3.374 0.419) 6.760 5.800 ( 5.326 3.075 -0.053) 6.151 6.141 ( 28.483 16.445 -3.148) 33.040 6.780 ( 4.266 2.463 7.598) 9.056 7.549 ( -1.894 -1.093 -1.108) 2.451 7.863 ( -2.919 -1.685 7.575) 8.291 14.613 ( -24.323 -14.043 1.759) 28.141 14.643 ( -11.480 -6.628 1.650) 13.358 16.307 ( -19.227 -11.101 2.512) 22.343 17.596 ( -2.982 -1.722 -1.662) 3.823 18.965 ( 16.615 9.593 6.373) 20.216 20.663 ( 2.276 1.314 -12.496) 12.769======================= Grid point 4 (5/213) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.503 ( 27.543 15.902 1.512) 31.840 3.176 ( 29.268 16.898 6.211) 34.361 5.069 ( 35.177 20.310 -12.188) 42.408 5.168 ( 7.447 4.300 2.785) 9.039 5.937 ( 6.430 3.712 -1.537) 7.582 6.669 ( 9.982 5.763 -10.336) 15.482 6.990 ( 21.237 12.261 21.964) 32.921 7.486 ( -2.931 -1.692 -0.661) 3.448 7.894 ( 5.473 3.160 7.084) 9.493 14.103 ( -19.443 -11.226 1.976) 22.538 14.300 ( -17.930 -10.352 1.616) 20.766 15.826 ( -21.995 -12.699 1.156) 25.424 17.554 ( -0.458 -0.264 -1.832) 1.907 19.291 ( 11.541 6.663 6.236) 14.713 20.699 ( 0.830 0.479 -12.560) 12.597======================= Grid point 5 (6/213) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.118 ( 25.127 14.507 0.592) 29.020 3.809 ( 25.312 14.614 5.138) 29.677 5.339 ( 6.964 4.021 5.209) 9.581 5.603 ( 10.017 5.783 -15.645) 19.456 6.095 ( 7.039 4.064 -2.905) 8.631 6.809 ( 7.282 4.204 3.146) 8.978 7.407 ( -0.577 -0.333 3.829) 3.886 7.647 ( 27.704 15.995 14.730) 35.219 8.087 ( 10.467 6.043 1.217) 12.147 13.722 ( -13.189 -7.614 1.893) 15.346 13.831 ( -21.796 -12.584 1.254) 25.199 15.301 ( -23.050 -13.308 -0.571) 26.622 17.572 ( 1.823 1.052 -1.667) 2.685 19.503 ( 6.880 3.972 5.521) 9.674 20.705 ( -0.274 -0.158 -11.064) 11.069======================= Grid point 6 (7/213) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.646 ( 19.891 11.484 -0.479) 22.973 4.346 ( 20.969 12.106 3.227) 24.427 5.477 ( 4.753 2.744 6.042) 8.162 5.615 ( -6.068 -3.503 -10.047) 12.249 6.254 ( 6.424 3.709 -3.152) 8.060 7.007 ( 8.165 4.714 3.054) 9.911 7.380 ( -0.969 -0.560 4.247) 4.392 8.266 ( 22.581 13.037 15.923) 30.552 8.352 ( 12.770 7.373 -5.876) 15.873 13.332 ( -20.224 -11.676 0.791) 23.366 13.499 ( -5.977 -3.451 1.794) 7.131 14.776 ( -21.673 -12.513 -1.907) 25.098 17.627 ( 2.562 1.479 -1.258) 3.215 19.619 ( 3.305 1.908 4.127) 5.622 20.693 ( -0.606 -0.350 -8.212) 8.241======================= Grid point 7 (8/213) =======================q-point: ( 0.44 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.015 ( 11.324 6.538 -0.818) 13.101 4.781 ( 16.614 9.592 1.369) 19.233 5.411 ( -10.589 -6.114 -4.054) 12.882 5.556 ( 2.127 1.228 4.163) 4.833 6.378 ( 3.945 2.278 -1.979) 4.967 7.148 ( 3.891 2.247 1.273) 4.670 7.365 ( -0.360 -0.208 2.766) 2.797 8.546 ( 6.935 4.004 0.925) 8.061 8.739 ( 13.743 7.935 3.859) 16.332 12.943 ( -12.340 -7.125 0.370) 14.254 13.441 ( 0.524 0.303 1.586) 1.698 14.330 ( -15.742 -9.089 -2.097) 18.298 17.679 ( 1.731 0.999 -0.680) 2.111 19.667 ( 1.125 0.650 2.183) 2.541 20.681 ( -0.388 -0.224 -4.348) 4.371======================= Grid point 8 (9/213) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 298Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.149 ( 0.000 0.000 0.000) 0.000 5.087 ( 0.000 0.000 0.000) 0.000 5.173 ( -0.000 -0.000 -0.000) 0.000 5.580 ( 0.000 0.000 -0.000) 0.000 6.425 ( 0.000 0.000 0.000) 0.000 7.192 ( 0.000 0.000 0.000) 0.000 7.361 ( 0.000 0.000 -0.000) 0.000 8.628 ( 0.000 0.000 -0.000) 0.000 8.902 ( 0.000 0.000 0.000) 0.000 12.795 ( 0.000 0.000 -0.000) 0.000 13.467 ( 0.000 0.000 0.000) 0.000 14.125 ( 0.000 0.000 -0.000) 0.000 17.700 ( 0.000 0.000 0.000) 0.000 19.679 ( 0.000 0.000 0.000) 0.000 20.676 ( 0.000 0.000 -0.000) 0.000======================= Grid point 18 (10/213) =======================q-point: ( 0.06 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.029 ( 15.116 26.182 0.000) 30.232 1.470 ( 20.598 35.678 0.000) 41.197 2.443 ( 33.884 58.688 0.000) 67.767 4.907 ( 2.016 3.492 0.000) 4.033 5.333 ( 12.709 22.012 0.000) 25.417 5.673 ( 2.274 3.938 0.000) 4.548 6.634 ( 2.914 5.047 0.000) 5.827 7.579 ( -0.412 -0.714 0.000) 0.825 8.028 ( -3.698 -6.406 0.000) 7.397 14.871 ( -2.654 -4.598 0.000) 5.309 15.378 ( -15.190 -26.311 0.000) 30.381 16.786 ( -7.887 -13.661 0.000) 15.774 17.695 ( -2.168 -3.756 0.000) 4.337 18.419 ( 12.796 22.163 0.000) 25.592 20.573 ( 1.374 2.380 0.000) 2.748======================= Grid point 19 (11/213) =======================q-point: ( 0.12 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.601 ( 21.938 22.332 1.167) 31.327 2.199 ( 24.594 29.844 3.183) 38.802 3.638 ( 40.372 46.904 -3.148) 61.966 4.998 ( 2.763 6.871 -0.129) 7.407 5.756 ( 5.018 5.442 0.211) 7.406 5.889 ( 20.941 22.103 -0.858) 30.460 6.738 ( 3.463 3.449 2.527) 5.502 7.563 ( -0.709 -0.693 0.121) 0.999 7.892 ( -4.045 -5.169 3.090) 7.255 14.709 ( -9.139 -12.234 0.829) 15.293 14.842 ( -17.169 -17.532 0.866) 24.554 16.445 ( -13.217 -16.938 1.454) 21.533 17.619 ( -2.345 -3.128 -0.823) 3.995 18.860 ( 12.850 19.127 3.604) 23.323 20.620 ( 2.351 0.133 -6.677) 7.080======================= Grid point 20 (12/213) =======================q-point: ( 0.19 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.222 ( 24.561 20.124 1.717) 31.798 2.906 ( 24.925 24.564 4.466) 35.279 4.720 ( 34.679 34.192 -7.245) 49.237 5.147 ( 4.644 10.466 1.087) 11.501 5.887 ( 4.768 5.456 -0.727) 7.282 6.508 ( 21.288 19.106 -8.244) 29.768 6.826 ( 6.403 2.312 14.645) 16.150 7.529 ( -2.693 -0.361 -1.940) 3.339 7.839 ( 2.371 -0.354 6.857) 7.265 14.265 ( -16.606 -18.806 1.414) 25.129 14.490 ( -14.627 -9.803 1.293) 17.655 16.002 ( -16.656 -18.793 1.300) 25.145 17.563 ( -1.191 -1.198 -1.379) 2.181 19.227 ( 9.119 15.510 5.292) 18.754 20.651 ( 2.588 -2.610 -10.005) 10.659======================= Grid point 21 (13/213) =======================q-point: ( 0.25 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.844 ( 24.488 17.853 1.443) 30.340 3.550 ( 23.483 19.598 4.477) 30.913 5.270 ( 7.297 6.349 1.531) 9.793 5.526 ( 14.386 22.746 -11.112) 29.117 6.036 ( 5.768 6.062 -2.330) 8.686 6.758 ( 3.519 4.254 -1.339) 5.681 7.270 ( 25.209 13.242 14.635) 32.016 7.490 ( -0.324 3.585 2.614) 4.449 7.966 ( 9.207 4.140 3.214) 10.595 13.837 ( -12.963 -14.316 1.615) 19.380 14.074 ( -19.817 -12.646 1.215) 23.539 15.500 ( -18.746 -19.353 0.137) 26.944 17.560 ( 0.931 1.014 -1.569) 2.088 19.484 ( 4.603 11.865 5.788) 13.980 20.659 ( 2.486 -4.465 -10.741) 11.895======================= Grid point 22 (14/213) =======================q-point: ( 0.31 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.412 ( 21.528 14.487 0.530) 25.954 4.111 ( 20.992 14.944 3.436) 25.996 5.399 ( 3.698 0.308 2.579) 4.519 5.764 ( -4.097 11.281 -8.798) 14.881 6.207 ( 5.686 7.290 -3.971) 10.062 6.920 ( 7.920 6.284 3.391) 10.664 7.411 ( -1.893 1.210 3.768) 4.387 7.960 ( 26.880 14.359 14.456) 33.730 8.210 ( 11.915 6.383 -2.403) 13.729 13.518 ( -12.078 -12.759 1.453) 17.629 13.598 ( -16.252 -10.388 1.039) 19.316 14.976 ( -19.105 -18.607 -1.218) 26.697 17.609 ( 2.139 2.707 -1.419) 3.731 19.630 ( 0.911 8.097 5.129) 9.628 20.653 ( 2.333 -4.643 -9.319) 10.669======================= Grid point 23 (15/213) =======================q-point: ( 0.38 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.859 ( 15.328 9.460 -0.367) 18.016 4.577 ( 17.824 10.514 1.901) 20.782 5.382 ( -1.226 -8.330 -0.347) 8.427 5.752 ( -8.834 13.168 -0.514) 15.865 6.363 ( 3.432 7.308 -3.241) 8.700 7.093 ( 5.519 3.306 1.861) 6.698 7.393 ( -1.828 2.010 3.416) 4.365 8.433 ( 11.905 4.888 6.376) 14.362 8.534 ( 18.294 9.015 0.580) 20.403 13.093 ( -15.710 -12.004 0.571) 19.779 13.422 ( -0.929 -4.175 1.526) 4.542 14.486 ( -16.342 -15.987 -2.003) 22.949 17.675 ( 1.554 3.473 -0.998) 3.933 19.690 ( -1.013 4.709 3.421) 5.908 20.650 ( 2.008 -3.592 -6.183) 7.428======================= Grid point 24 (16/213) =======================q-point: ( 0.44 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.111 ( 5.855 2.988 -0.365) 6.584 4.941 ( 14.617 6.005 0.851) 15.825 5.211 ( -6.978 -10.266 -0.903) 12.446 5.742 ( -8.072 13.676 1.044) 15.914 6.458 ( -0.419 5.803 -1.190) 5.939 7.174 ( 2.115 0.027 0.603) 2.199 7.388 ( -1.567 2.574 1.278) 3.273 8.597 ( 4.208 1.025 0.423) 4.352 8.836 ( 8.336 1.582 1.852) 8.685 12.811 ( -5.233 -6.025 0.180) 7.983 13.425 ( 3.166 -2.062 0.959) 3.898 14.138 ( -6.702 -9.586 -1.265) 11.765 17.721 ( -0.381 3.156 -0.363) 3.199 19.704 ( -1.396 2.777 1.179) 3.324 20.650 ( 1.580 -2.664 -2.138) 3.764======================= Grid point 35 (17/213) =======================q-point: ( 0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.100 ( 15.489 26.827 0.000) 30.978 2.813 ( 17.607 30.496 0.000) 35.213 4.585 ( 25.849 44.772 0.000) 51.698 5.170 ( 6.150 10.653 0.000) 12.301 5.874 ( 3.687 6.386 0.000) 7.373 6.402 ( 16.052 27.803 0.000) 32.104 6.785 ( 0.590 1.021 0.000) 1.179 7.554 ( -0.089 -0.155 0.000) 0.179 7.814 ( -0.905 -1.568 0.000) 1.811 14.313 ( -12.884 -22.316 0.000) 25.768 14.574 ( -7.850 -13.596 0.000) 15.699 16.048 ( -12.717 -22.027 0.000) 25.434 17.568 ( -1.020 -1.767 0.000) 2.040 19.238 ( 10.217 17.697 0.000) 20.434 20.605 ( -0.893 -1.547 0.000) 1.786======================= Grid point 36 (18/213) =======================q-point: ( 0.19 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.658 ( 19.347 22.991 1.028) 30.066 3.405 ( 18.430 24.562 1.653) 30.752 5.213 ( 9.013 11.862 -0.828) 14.921 5.550 ( 15.255 30.209 -3.147) 33.989 6.011 ( 4.551 6.599 -0.951) 8.072 6.774 ( -0.336 4.243 -6.246) 7.559 6.994 ( 21.799 17.684 11.736) 30.425 7.551 ( -1.370 2.767 -0.022) 3.087 7.865 ( 5.935 3.517 2.120) 7.218 13.890 ( -11.824 -17.957 0.645) 21.510 14.235 ( -14.276 -15.734 0.524) 21.252 15.576 ( -15.126 -23.100 0.186) 27.612 17.557 ( 0.531 0.706 -0.686) 1.118 19.548 ( 5.703 15.624 3.173) 16.933 20.565 ( 0.782 -5.673 -5.176) 7.719======================= Grid point 37 (19/213) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.212 ( 19.695 18.612 1.286) 27.128 3.939 ( 17.798 18.733 1.950) 25.913 5.357 ( 2.244 1.160 0.504) 2.576 5.964 ( -0.177 19.824 -4.350) 20.296 6.188 ( 7.003 9.906 -5.111) 13.164 6.866 ( 5.401 6.389 1.783) 8.554 7.426 ( 5.770 4.053 3.668) 7.948 7.694 ( 16.666 14.247 9.804) 24.018 8.073 ( 10.990 6.928 -1.118) 13.040 13.554 ( -8.706 -13.589 1.017) 16.171 13.780 ( -18.168 -16.678 0.551) 24.669 15.071 ( -16.113 -22.908 -0.472) 28.011 17.601 ( 2.186 3.178 -1.053) 3.998 19.740 ( -0.292 13.014 5.247) 14.035 20.531 ( 3.522 -7.847 -7.898) 11.677======================= Grid point 38 (20/213) =======================q-point: ( 0.31 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.692 ( 16.350 13.236 0.770) 21.050 4.395 ( 16.167 13.116 1.463) 20.869 5.334 ( -1.433 -5.960 0.072) 6.130 6.046 ( -7.381 15.158 -0.369) 16.864 6.404 ( 3.585 13.046 -5.801) 14.721 7.029 ( 5.690 3.824 1.870) 7.106 7.459 ( -1.935 3.557 2.730) 4.883 8.195 ( 21.272 8.566 12.185) 25.968 8.355 ( 12.439 8.123 -4.521) 15.529 13.229 ( -15.082 -15.717 0.785) 21.797 13.406 ( -5.195 -8.601 0.812) 10.080 14.573 ( -15.136 -21.069 -1.278) 25.974 17.685 ( 2.357 4.876 -1.058) 5.518 19.805 ( -4.281 8.754 4.861) 10.889 20.535 ( 5.132 -6.672 -7.113) 11.020======================= Grid point 39 (21/213) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.023 ( 9.443 6.896 0.075) 11.693 4.758 ( 13.607 7.377 0.884) 15.503 5.211 ( -4.044 -8.280 -0.152) 9.217 6.054 ( -9.096 15.550 0.779) 18.032 6.561 ( -0.870 12.886 -3.041) 13.268 7.122 ( 3.337 -0.627 1.038) 3.551 7.462 ( -2.431 4.622 1.670) 5.483 8.502 ( 8.836 2.202 3.484) 9.750 8.662 ( 13.319 3.357 0.487) 13.744 12.852 ( -9.666 -11.890 0.328) 15.326 13.337 ( 2.747 -4.039 1.039) 4.994 14.153 ( -9.999 -16.710 -1.459) 19.527 17.765 ( 0.547 5.251 -0.680) 5.323 19.793 ( -4.418 5.404 2.618) 7.455 20.563 ( 4.272 -4.824 -3.859) 7.511======================= Grid point 40 (22/213) =======================q-point: ( 0.44 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.142 ( -0.246 0.427 0.000) 0.493 4.991 ( 2.523 -4.369 -0.000) 5.045 5.057 ( 0.859 -1.488 -0.000) 1.718 6.051 ( -9.202 15.938 -0.000) 18.403 6.620 ( -6.133 10.623 0.000) 12.267 7.145 ( 1.612 -2.791 -0.000) 3.223 7.465 ( -2.772 4.801 -0.000) 5.543 8.588 ( 1.022 -1.769 0.000) 2.043 8.801 ( 2.810 -4.866 -0.000) 5.619 12.703 ( 2.700 -4.677 -0.000) 5.401 13.359 ( 2.459 -4.259 -0.000) 4.918 13.961 ( 4.445 -7.699 0.000) 8.889 17.798 ( -2.394 4.147 0.000) 4.788 19.779 ( -2.843 4.924 -0.000) 5.685 20.577 ( 2.689 -4.657 -0.000) 5.378======================= Grid point 53 (23/213) =======================q-point: ( 0.19 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.130 ( 13.565 23.494 0.000) 27.129 3.877 ( 12.844 22.246 0.000) 25.688 5.343 ( 1.146 1.985 0.000) 2.292 6.115 ( 13.410 23.227 0.000) 26.820 6.143 ( 3.848 6.664 0.000) 7.696 6.856 ( 3.293 5.704 0.000) 6.587 7.348 ( 8.151 14.117 0.000) 16.301 7.658 ( 5.389 9.334 0.000) 10.778 8.002 ( 5.933 10.277 0.000) 11.866 13.560 ( -8.466 -14.664 0.000) 16.932 13.859 ( -12.340 -21.374 0.000) 24.680 15.092 ( -14.266 -24.709 0.000) 28.531 17.598 ( 1.979 3.428 0.000) 3.959 19.829 ( 6.813 11.800 0.000) 13.626 20.441 ( -3.509 -6.078 0.000) 7.018======================= Grid point 54 (24/213) =======================q-point: ( 0.25 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.580 ( 13.767 17.628 0.654) 22.376 4.292 ( 12.449 16.243 0.458) 20.470 5.311 ( -2.224 -5.080 -0.004) 5.545 6.249 ( -0.460 9.130 1.328) 9.237 6.495 ( 6.179 19.511 -5.054) 21.081 6.983 ( 3.994 4.433 0.860) 6.028 7.505 ( 1.549 4.057 1.108) 4.482 7.964 ( 14.827 12.124 5.757) 19.999 8.253 ( 9.564 10.548 -1.735) 14.344 13.283 ( -9.416 -14.921 0.459) 17.649 13.434 ( -10.771 -15.426 0.139) 18.815 14.599 ( -14.105 -23.555 -0.415) 27.459 17.689 ( 3.082 5.481 -0.476) 6.306 19.987 ( -3.098 11.249 4.512) 12.510 20.360 ( 4.193 -8.751 -5.368) 11.089======================= Grid point 55 (25/213) =======================q-point: ( 0.31 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.939 ( 10.226 11.258 0.574) 15.220 4.629 ( 10.994 10.022 0.443) 14.883 5.194 ( -3.295 -7.340 0.046) 8.046 6.310 ( -3.897 10.797 0.929) 11.516 6.747 ( -0.192 20.268 -4.163) 20.692 7.057 ( 2.625 -1.001 0.990) 2.979 7.546 ( -1.218 4.787 1.037) 5.047 8.320 ( 14.641 4.610 6.284) 16.586 8.504 ( 9.151 5.700 -2.335) 11.030 12.898 ( -11.830 -16.764 0.311) 20.520 13.265 ( -0.025 -5.120 0.560) 5.151 14.150 ( -11.360 -20.576 -0.875) 23.520 17.799 ( 2.250 6.161 -0.595) 6.586 19.965 ( -7.871 6.915 4.030) 11.225 20.404 ( 7.587 -6.004 -4.826) 10.812======================= Grid point 56 (26/213) =======================q-point: ( 0.38 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.141 ( 3.176 5.044 0.146) 5.962 4.868 ( 8.238 3.418 0.377) 8.927 5.063 ( -3.578 -6.102 -0.088) 7.074 6.335 ( -6.331 12.114 0.317) 13.672 6.886 ( -6.654 18.882 -1.563) 20.081 7.071 ( 2.482 -4.246 0.529) 4.947 7.565 ( -2.453 5.232 0.378) 5.791 8.525 ( 5.736 0.248 2.307) 6.188 8.663 ( 6.941 -3.215 -0.785) 7.690 12.626 ( -2.561 -10.270 0.114) 10.585 13.270 ( 3.362 -2.381 0.483) 4.148 13.834 ( -2.715 -14.636 -0.641) 14.899 17.873 ( -0.616 5.184 -0.274) 5.228 19.906 ( -5.473 5.973 1.326) 8.209 20.460 ( 4.939 -5.396 -1.621) 7.492======================= Grid point 70 (27/213) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.905 ( 8.282 14.345 0.000) 16.564 4.583 ( 7.282 12.612 0.000) 14.563 5.185 ( -3.897 -6.750 0.000) 7.794 6.397 ( 3.560 6.165 0.000) 7.119 6.875 ( 9.769 16.921 0.000) 19.538 7.028 ( 0.136 0.236 0.000) 0.272 7.582 ( 1.986 3.441 0.000) 3.973 8.193 ( 6.311 10.931 0.000) 12.623 8.453 ( 4.830 8.366 0.000) 9.660 12.918 ( -11.123 -19.265 0.000) 22.246 13.239 ( -2.803 -4.855 0.000) 5.606 14.143 ( -12.338 -21.370 0.000) 24.675 17.810 ( 3.532 6.118 0.000) 7.064 20.178 ( 3.065 5.309 0.000) 6.131 20.199 ( -2.697 -4.671 0.000) 5.394======================= Grid point 71 (28/213) =======================q-point: ( 0.31 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.138 ( 4.900 8.326 0.171) 9.662 4.792 ( 5.809 6.165 0.136) 8.471 5.058 ( -3.080 -5.941 -0.002) 6.692 6.501 ( -0.306 8.819 0.136) 8.825 6.990 ( 0.292 -4.819 0.058) 4.828 7.161 ( 0.391 18.819 -0.956) 18.847 7.637 ( -0.075 3.878 0.148) 3.881 8.396 ( 8.441 3.114 2.292) 9.284 8.562 ( 2.515 -0.013 -1.095) 2.743 12.587 ( -6.599 -13.363 0.071) 14.904 13.210 ( 1.787 -0.128 0.256) 1.810 13.765 ( -7.945 -17.332 -0.344) 19.069 17.916 ( 1.711 5.127 -0.172) 5.408 20.078 ( -7.294 4.440 2.027) 8.776 20.303 ( 6.981 -4.048 -2.165) 8.355======================= Grid point 72 (29/213) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.225 ( -1.825 3.162 0.000) 3.651 4.895 ( 0.225 -0.390 0.000) 0.451 4.978 ( 1.263 -2.188 -0.000) 2.526 6.548 ( -5.333 9.237 0.000) 10.666 6.960 ( 3.630 -6.288 0.000) 7.261 7.262 ( -9.545 16.532 0.000) 19.089 7.656 ( -1.990 3.446 -0.000) 3.979 8.517 ( 0.819 -1.418 0.000) 1.638 8.553 ( 3.469 -6.008 -0.000) 6.938 12.457 ( 3.512 -6.083 -0.000) 7.024 13.249 ( -0.178 0.308 -0.000) 0.356 13.583 ( 5.700 -9.873 0.000) 11.401 17.959 ( -1.763 3.054 0.000) 3.526 20.036 ( -3.967 6.872 0.000) 7.935 20.343 ( 3.624 -6.276 -0.000) 7.247======================= Grid point 88 (30/213) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.259 ( 1.907 3.303 0.000) 3.814 4.884 ( 1.925 3.334 0.000) 3.849 4.961 ( -2.148 -3.721 0.000) 4.296 6.670 ( 4.342 7.520 0.000) 8.684 6.866 ( -3.799 -6.581 0.000) 7.599 7.452 ( 4.875 8.444 0.000) 9.751 7.692 ( 0.841 1.457 0.000) 1.683 8.453 ( 1.636 2.833 0.000) 3.272 8.520 ( -1.926 -3.335 0.000) 3.851 12.394 ( -2.966 -5.138 0.000) 5.932 13.263 ( 2.940 5.091 0.000) 5.879 13.471 ( -6.514 -11.282 0.000) 13.028 17.990 ( 1.133 1.962 0.000) 2.266 20.147 ( 1.386 2.401 0.000) 2.772 20.239 ( -1.303 -2.257 0.000) 2.607======================= Grid point 271 (31/213) =======================q-point: ( 0.00 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 204Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.815 ( 0.000 0.000 40.434) 40.434 0.815 ( 0.000 -0.000 40.434) 40.434 1.318 ( -0.000 -0.000 66.222) 66.222 4.749 ( 0.000 0.000 -9.301) 9.301 4.749 ( 0.000 -0.000 -9.301) 9.301 5.628 ( 0.000 0.000 2.919) 2.919 5.628 ( -0.000 0.000 2.919) 2.919 7.959 ( 0.000 0.000 -20.874) 20.874 10.210 ( 0.000 0.000 6.837) 6.837 14.993 ( 0.000 0.000 4.341) 4.341 14.993 ( 0.000 -0.000 4.341) 4.341 17.071 ( 0.000 0.000 0.046) 0.046 17.767 ( 0.000 0.000 -2.196) 2.196 17.767 ( 0.000 -0.000 -2.196) 2.196 19.039 ( -0.000 0.000 0.796) 0.796======================= Grid point 272 (32/213) =======================q-point: ( 0.06 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.016 ( 15.597 9.005 32.326) 37.005 1.069 ( 25.945 14.980 23.689) 38.193 1.957 ( 42.014 24.257 43.826) 65.378 4.750 ( 1.053 0.608 -9.423) 9.502 4.939 ( 15.067 8.699 -8.631) 19.421 5.662 ( 2.197 1.268 2.944) 3.886 6.037 ( 23.907 13.803 -16.665) 32.246 7.856 ( -8.530 -4.925 -16.630) 19.328 8.834 ( -47.798 -27.596 55.309) 78.136 14.981 ( -1.780 -1.027 4.671) 5.103 15.618 ( 1.270 0.733 -11.696) 11.788 17.040 ( -12.502 -7.218 3.716) 14.907 17.725 ( -3.000 -1.732 -2.600) 4.331 17.932 ( 28.116 16.233 -13.765) 35.263 19.766 ( 29.005 16.746 -34.690) 48.220======================= Grid point 273 (33/213) =======================q-point: ( 0.12 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.469 ( 22.435 12.953 21.609) 33.735 1.801 ( 33.886 19.564 9.373) 40.235 3.014 ( 46.890 27.072 22.285) 58.550 4.808 ( 4.215 2.434 -8.488) 9.784 5.405 ( 23.858 13.774 -8.953) 28.967 5.725 ( 3.233 1.866 2.207) 4.337 6.521 ( 18.052 10.422 -9.939) 23.093 7.632 ( -8.738 -5.045 -7.150) 12.366 8.232 ( -12.884 -7.438 23.424) 27.749 14.899 ( -5.618 -3.244 4.613) 7.960 15.265 ( -23.573 -13.610 4.353) 27.566 16.692 ( -16.252 -9.383 -3.958) 19.179 17.638 ( -4.208 -2.429 -2.877) 5.647 18.607 ( 26.423 15.256 0.733) 30.520 20.161 ( 9.226 5.327 -26.960) 28.989======================= Grid point 274 (34/213) =======================q-point: ( 0.19 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.023 ( 24.845 14.344 14.067) 31.951 2.573 ( 32.143 18.558 5.806) 37.567 4.055 ( 41.438 23.924 5.392) 48.151 4.950 ( 7.968 4.600 -6.372) 11.192 5.809 ( 3.983 2.300 0.872) 4.681 5.982 ( 24.440 14.110 -10.657) 30.166 6.915 ( 17.058 9.848 4.398) 20.182 7.490 ( -3.556 -2.053 -4.694) 6.236 8.043 ( -4.577 -2.642 9.684) 11.032 14.690 ( -24.605 -14.206 5.781) 28.994 14.702 ( -11.668 -6.736 4.169) 14.103 16.280 ( -19.436 -11.221 -5.320) 23.064 17.549 ( -3.090 -1.784 -2.915) 4.607 19.126 ( 18.447 10.650 9.206) 23.204 20.306 ( 4.353 2.513 -21.377) 21.960======================= Grid point 275 (35/213) =======================q-point: ( 0.25 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.601 ( 24.689 14.254 8.022) 29.616 3.274 ( 28.104 16.226 3.579) 32.649 4.869 ( 27.540 15.900 -7.829) 32.750 5.169 ( 10.549 6.091 -2.864) 12.513 5.909 ( 4.590 2.650 -1.108) 5.415 6.477 ( 17.723 10.232 -8.578) 22.190 7.365 ( 22.304 12.877 13.476) 29.067 7.453 ( -0.112 -0.065 -1.332) 1.338 8.013 ( 2.243 1.295 5.015) 5.644 14.163 ( -20.391 -11.773 3.906) 23.867 14.352 ( -18.358 -10.599 3.465) 21.480 15.795 ( -22.166 -12.797 -4.266) 25.948 17.508 ( -0.287 -0.166 -2.652) 2.672 19.469 ( 11.325 6.538 11.468) 17.393 20.385 ( 2.710 1.565 -18.227) 18.494======================= Grid point 276 (36/213) =======================q-point: ( 0.31 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.150 ( 22.277 12.861 2.506) 25.844 3.871 ( 23.273 13.437 0.595) 26.880 5.302 ( 10.240 5.912 -13.189) 17.713 5.415 ( 10.027 5.789 1.992) 11.748 6.024 ( 5.363 3.096 -3.881) 7.308 6.824 ( 12.654 7.306 -1.093) 14.653 7.462 ( 0.563 0.325 1.453) 1.591 7.895 ( 20.243 11.687 5.262) 23.959 8.175 ( 13.214 7.629 10.847) 18.721 13.760 ( -14.074 -8.125 1.793) 16.349 13.873 ( -22.257 -12.850 2.783) 25.851 15.265 ( -23.197 -13.393 -2.856) 26.937 17.533 ( 2.187 1.262 -2.189) 3.342 19.661 ( 5.479 3.163 10.218) 12.017 20.441 ( 2.281 1.317 -14.884) 15.116======================= Grid point 277 (37/213) =======================q-point: ( 0.38 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.616 ( 17.544 10.129 -2.372) 20.397 4.355 ( 18.644 10.764 -3.037) 21.741 5.397 ( -0.858 -0.495 -9.605) 9.656 5.603 ( 5.711 3.297 6.375) 9.172 6.160 ( 6.330 3.654 -6.201) 9.585 7.062 ( 7.752 4.475 1.606) 9.094 7.467 ( -0.215 -0.124 4.032) 4.039 8.232 ( 11.016 6.360 -6.162) 14.134 8.607 ( 19.775 11.417 17.600) 28.830 13.364 ( -20.594 -11.890 2.301) 23.891 13.518 ( -6.707 -3.872 0.059) 7.745 14.741 ( -21.376 -12.341 -1.368) 24.721 17.597 ( 3.043 1.757 -1.638) 3.877 19.736 ( 1.350 0.780 7.441) 7.603 20.497 ( 2.605 1.504 -10.963) 11.368======================= Grid point 278 (38/213) =======================q-point: ( 0.44 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.944 ( 10.324 5.960 -5.849) 13.278 4.744 ( 15.069 8.700 -6.755) 18.666 5.302 ( -6.790 -3.920 -3.870) 8.743 5.671 ( 0.264 0.152 7.104) 7.110 6.302 ( 5.411 3.124 -5.683) 8.446 7.185 ( 3.004 1.734 1.441) 3.756 7.449 ( -1.328 -0.767 5.127) 5.352 8.442 ( 6.730 3.886 -6.837) 10.351 8.968 ( 10.159 5.865 14.397) 18.571 12.967 ( -12.634 -7.294 1.984) 14.723 13.440 ( -0.748 -0.432 -1.771) 1.970 14.315 ( -14.192 -8.194 0.737) 16.404 17.661 ( 2.278 1.315 -1.051) 2.832 19.739 ( -0.819 -0.473 4.792) 4.884 20.563 ( 3.081 1.779 -7.129) 7.967======================= Grid point 279 (39/213) =======================q-point: (-0.50 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.076 ( 0.726 0.419 -6.899) 6.950 5.012 ( -0.942 -0.544 -14.592) 14.633 5.145 ( 2.496 1.441 5.268) 6.005 5.628 ( -3.620 -2.090 4.580) 6.201 6.389 ( 1.804 1.042 -3.586) 4.147 7.208 ( -0.901 -0.520 0.829) 1.330 7.409 ( -2.011 -1.161 4.396) 4.971 8.518 ( -0.657 -0.379 -7.326) 7.365 9.052 ( -2.927 -1.690 11.492) 11.979 12.813 ( -0.278 -0.161 1.720) 1.750 13.426 ( -1.587 -0.916 -3.779) 4.200 14.160 ( 2.102 1.214 3.260) 4.065 17.695 ( 0.534 0.308 -0.501) 0.795 19.708 ( -1.726 -0.996 2.806) 3.441 20.639 ( 3.436 1.984 -3.637) 5.382======================= Grid point 281 (40/213) =======================q-point: (-0.44 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.970 ( -9.888 -5.709 -5.162) 12.530 4.718 ( -17.150 -9.901 -5.420) 20.531 5.408 ( 13.029 7.523 -3.209) 15.384 5.519 ( -5.525 -3.190 0.399) 6.392 6.380 ( -2.507 -1.447 -1.631) 3.322 7.144 ( -4.724 -2.727 0.137) 5.456 7.360 ( -2.094 -1.209 2.268) 3.315 8.392 ( -10.629 -6.137 -8.845) 15.129 8.850 ( -13.663 -7.889 9.842) 18.595 12.954 ( 12.035 6.948 1.439) 13.971 13.388 ( -0.255 -0.147 -3.435) 3.448 14.384 ( 15.419 8.902 3.039) 18.062 17.685 ( -1.293 -0.747 -0.078) 1.495 19.660 ( -2.563 -1.480 1.350) 3.253 20.720 ( 3.508 2.025 -0.471) 4.078======================= Grid point 282 (41/213) =======================q-point: (-0.38 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.632 ( -18.710 -10.802 -1.858) 21.684 4.263 ( -21.928 -12.660 -4.600) 25.735 5.380 ( -6.349 -3.666 -3.538) 8.140 5.692 ( 10.432 6.023 -3.275) 12.483 6.282 ( -5.726 -3.306 -0.251) 6.616 6.976 ( -10.023 -5.787 -0.204) 11.575 7.327 ( -0.381 -0.220 -0.701) 0.828 8.014 ( -21.606 -12.474 -8.938) 26.502 8.476 ( -17.429 -10.063 7.175) 21.366 13.336 ( 19.898 11.488 1.142) 23.005 13.456 ( 6.495 3.750 -2.296) 7.844 14.807 ( 20.140 11.628 1.090) 23.281 17.641 ( -2.270 -1.311 0.171) 2.627 19.582 ( -4.291 -2.478 0.410) 4.972 20.797 ( 2.946 1.701 2.034) 3.963======================= Grid point 283 (42/213) =======================q-point: (-0.31 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.131 ( -23.917 -13.809 1.866) 27.680 3.709 ( -25.693 -14.834 -3.945) 29.929 5.227 ( -6.775 -3.912 -5.816) 9.748 5.788 ( -6.325 -3.652 -0.782) 7.345 6.129 ( -7.191 -4.152 0.502) 8.319 6.712 ( -10.290 -5.941 -4.553) 12.725 7.349 ( -0.010 -0.006 -0.967) 0.967 7.458 ( -22.050 -12.731 -3.697) 25.728 8.074 ( -16.739 -9.664 0.305) 19.330 13.693 ( 13.841 7.991 -0.943) 16.010 13.828 ( 21.563 12.450 0.944) 24.917 15.287 ( 20.804 12.011 -1.857) 24.094 17.592 ( -1.714 -0.989 0.225) 1.992 19.450 ( -7.364 -4.252 0.023) 8.503 20.848 ( 1.293 0.747 3.188) 3.520======================= Grid point 284 (43/213) =======================q-point: (-0.25 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.550 ( -25.617 -14.790 6.214) 30.226 3.076 ( -28.780 -16.616 -2.354) 33.316 5.072 ( -6.460 -3.730 -6.607) 9.964 5.274 ( -35.761 -20.646 5.443) 41.650 5.961 ( -7.040 -4.065 0.747) 8.164 6.529 ( -11.511 -6.646 -19.707) 23.771 6.919 ( -15.688 -9.058 12.227) 21.856 7.485 ( 5.185 2.993 -0.429) 6.002 7.746 ( -9.123 -5.267 -7.298) 12.815 14.093 ( 20.500 11.835 1.100) 23.697 14.295 ( 17.992 10.388 1.077) 20.803 15.758 ( 19.656 11.348 -5.421) 23.335 17.574 ( 0.314 0.181 0.036) 0.364 19.230 ( -11.861 -6.848 -0.163) 13.697 20.846 ( -1.775 -1.025 2.043) 2.894======================= Grid point 285 (44/213) =======================q-point: (-0.19 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.964 ( -24.601 -14.203 12.011) 30.841 2.380 ( -31.071 -17.939 0.797) 35.886 4.280 ( -47.732 -27.558 12.616) 56.541 4.936 ( -5.112 -2.951 -6.852) 9.044 5.811 ( -5.768 -3.330 0.874) 6.718 6.029 ( -27.077 -15.633 -13.192) 33.935 6.722 ( -7.395 -4.269 2.373) 8.863 7.482 ( -0.614 -0.355 -8.914) 8.942 7.816 ( 11.028 6.367 3.741) 13.272 14.631 ( 25.534 14.742 3.808) 29.729 14.643 ( 11.935 6.891 1.701) 13.886 16.194 ( 17.969 10.374 -8.494) 22.420 17.608 ( 2.569 1.483 -0.434) 2.998 18.891 ( -17.581 -10.150 -1.257) 20.340 20.752 ( -6.633 -3.830 -3.026) 8.236======================= Grid point 286 (45/213) =======================q-point: (-0.12 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.426 ( -21.401 -12.356 20.315) 31.990 1.652 ( -31.125 -17.970 7.731) 36.762 3.128 ( -50.534 -29.176 24.214) 63.177 4.839 ( -3.287 -1.898 -7.387) 8.305 5.404 ( -25.252 -14.579 -10.071) 30.848 5.699 ( -3.813 -2.201 1.336) 4.601 6.463 ( -14.943 -8.627 -10.829) 20.371 7.593 ( 9.677 5.587 -8.189) 13.854 8.129 ( 16.755 9.673 20.062) 27.871 14.853 ( 6.424 3.709 2.673) 7.884 15.237 ( 25.052 14.464 4.161) 29.226 16.598 ( 17.266 9.968 -7.808) 21.411 17.681 ( 3.333 1.924 -1.075) 3.996 18.410 ( -23.861 -13.776 -5.629) 28.121 20.509 ( -15.551 -8.978 -15.389) 23.649======================= Grid point 287 (46/213) =======================q-point: (-0.06 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.998 ( -14.619 -8.440 31.999) 36.179 1.007 ( -21.297 -12.296 26.237) 35.961 1.998 ( -44.888 -25.916 42.834) 67.241 4.780 ( -1.875 -1.083 -8.393) 8.668 4.921 ( -15.158 -8.751 -9.961) 20.139 5.637 ( -1.506 -0.870 2.195) 2.800 6.031 ( -22.248 -12.845 -15.639) 30.075 7.849 ( 9.491 5.479 -16.721) 19.992 8.800 ( 50.456 29.131 55.268) 80.305 14.956 ( 2.807 1.621 3.642) 4.875 15.616 ( -0.628 -0.363 -11.052) 11.076 17.010 ( 16.547 9.554 3.090) 19.355 17.747 ( 2.063 1.191 -1.691) 2.921 17.820 ( -23.159 -13.371 -14.547) 30.442 19.918 ( -39.228 -22.648 -33.670) 56.439======================= Grid point 289 (47/213) =======================q-point: ( 0.06 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.306 ( 13.436 19.563 24.593) 34.176 1.539 ( 23.193 29.434 10.852) 39.013 2.766 ( 24.360 50.255 27.710) 62.344 4.818 ( 0.938 4.819 -8.594) 9.897 5.241 ( 13.037 21.557 -8.851) 26.703 5.696 ( 3.045 2.836 2.000) 4.617 6.384 ( 11.947 17.191 -13.479) 24.899 7.674 ( -4.979 -11.345 -9.013) 15.320 8.284 ( -8.016 -20.917 29.297) 36.880 14.911 ( -1.178 -5.574 3.913) 6.912 15.395 ( -11.780 -22.102 2.308) 25.152 16.744 ( -6.727 -18.979 -4.288) 20.587 17.673 ( -3.414 -2.790 -2.134) 4.898 18.357 ( 22.497 23.586 -6.049) 33.151 20.250 ( -2.287 22.365 -24.260) 33.075======================= Grid point 290 (48/213) =======================q-point: ( 0.12 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.803 ( 19.827 19.902 17.720) 33.214 2.274 ( 27.365 26.413 5.600) 38.443 3.736 ( 31.324 42.008 11.237) 53.593 4.921 ( 3.735 7.934 -7.427) 11.492 5.741 ( 15.092 14.665 -6.142) 21.921 5.801 ( 7.902 10.494 -2.314) 13.339 6.747 ( 13.791 11.203 -1.003) 17.797 7.514 ( -3.104 -5.282 -6.443) 8.891 8.048 ( -3.020 -9.995 11.927) 15.852 14.770 ( -7.502 -11.180 4.923) 14.335 14.895 ( -17.008 -20.268 4.625) 26.860 16.397 ( -11.666 -18.590 -6.160) 22.795 17.585 ( -3.366 -2.419 -2.511) 4.846 18.937 ( 19.673 17.012 3.599) 26.256 20.353 ( -3.272 10.682 -17.733) 20.958======================= Grid point 291 (49/213) =======================q-point: ( 0.19 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.368 ( 21.736 19.648 12.256) 31.761 2.987 ( 26.216 21.975 3.934) 34.434 4.619 ( 26.251 30.397 -3.375) 40.305 5.108 ( 6.851 10.746 -5.009) 13.693 5.879 ( 3.333 4.694 -0.077) 5.758 6.292 ( 17.714 15.931 -10.770) 26.145 7.126 ( 18.651 10.774 12.790) 25.050 7.458 ( -0.605 -0.091 -4.764) 4.804 7.962 ( 1.846 -4.767 5.280) 7.349 14.330 ( -16.995 -19.924 4.925) 26.647 14.533 ( -14.062 -10.892 2.998) 18.038 15.966 ( -15.960 -19.128 -4.915) 25.392 17.522 ( -1.682 -0.667 -2.628) 3.191 19.370 ( 12.633 13.208 8.678) 20.233 20.383 ( -1.158 3.688 -15.922) 16.384======================= Grid point 292 (50/213) =======================q-point: ( 0.25 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.933 ( 20.766 18.379 7.221) 28.656 3.616 ( 23.232 17.441 1.997) 29.118 5.179 ( 12.336 11.850 -10.318) 19.977 5.376 ( 8.304 16.136 -3.918) 18.565 5.988 ( 3.611 5.128 -2.208) 6.649 6.683 ( 13.074 9.946 -4.495) 17.031 7.458 ( 1.539 0.643 0.993) 1.941 7.642 ( 22.485 14.698 12.167) 29.490 8.028 ( 8.649 0.622 4.172) 9.623 13.883 ( -13.510 -15.125 2.831) 20.477 14.112 ( -19.787 -13.655 2.496) 24.170 15.469 ( -18.792 -19.115 -3.222) 26.998 17.520 ( 0.915 1.411 -2.381) 2.915 19.644 ( 5.227 10.459 10.122) 15.465 20.399 ( 1.668 -0.791 -14.843) 14.958======================= Grid point 293 (51/213) =======================q-point: ( 0.31 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.440 ( 17.391 15.509 2.250) 23.410 4.144 ( 19.541 13.593 -0.609) 23.812 5.354 ( 3.436 -0.380 -7.504) 8.262 5.643 ( 2.329 15.993 -1.497) 16.231 6.113 ( 4.686 5.760 -5.208) 9.070 6.962 ( 9.555 6.113 0.555) 11.356 7.478 ( -0.122 1.355 2.569) 2.907 8.100 ( 12.985 8.962 -3.140) 16.087 8.334 ( 22.044 7.813 16.485) 28.614 13.556 ( -11.657 -12.505 2.139) 17.229 13.618 ( -17.302 -11.848 0.986) 20.993 14.945 ( -19.336 -18.025 -1.718) 26.491 17.574 ( 2.442 2.999 -1.931) 4.323 19.769 ( -0.578 7.067 8.620) 11.162 20.434 ( 4.118 -2.030 -12.277) 13.108======================= Grid point 294 (52/213) =======================q-point: ( 0.38 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.831 ( 11.909 10.722 -2.207) 16.176 4.572 ( 15.847 10.694 -3.195) 19.382 5.330 ( -2.231 -5.225 -4.001) 6.948 5.769 ( -3.799 12.089 3.178) 13.065 6.264 ( 4.898 6.957 -6.544) 10.734 7.132 ( 5.235 2.194 1.224) 5.806 7.478 ( -1.504 1.254 4.482) 4.892 8.354 ( 8.689 5.728 -6.115) 12.070 8.777 ( 17.941 5.243 15.217) 24.102 13.120 ( -16.028 -12.327 2.033) 20.322 13.432 ( -1.484 -4.646 -0.671) 4.923 14.463 ( -15.931 -15.034 -0.119) 21.905 17.651 ( 2.069 3.715 -1.395) 4.475 19.785 ( -3.057 3.505 5.821) 7.451 20.498 ( 4.906 -1.096 -8.572) 9.937======================= Grid point 295 (53/213) =======================q-point: ( 0.44 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.053 ( 4.384 4.664 -4.946) 8.090 4.909 ( 12.000 6.851 -6.458) 15.253 5.190 ( -6.321 -6.251 0.886) 8.934 5.772 ( -7.712 9.475 2.857) 12.547 6.396 ( 1.800 6.383 -4.938) 8.269 7.196 ( 1.545 -0.775 0.906) 1.952 7.453 ( -2.720 1.310 4.716) 5.600 8.502 ( 3.176 1.806 -6.478) 7.437 9.009 ( 6.064 -1.668 11.949) 13.503 12.830 ( -5.435 -6.329 1.715) 8.517 13.409 ( 1.323 -2.680 -2.486) 3.888 14.147 ( -4.693 -8.135 2.245) 9.656 17.709 ( 0.226 3.411 -0.828) 3.517 19.752 ( -3.229 1.500 3.490) 4.986 20.576 ( 4.744 -0.367 -5.055) 6.942======================= Grid point 296 (54/213) =======================q-point: (-0.50 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.064 ( -5.257 -1.530 -4.768) 7.261 4.890 ( -12.326 -8.238 -5.768) 15.908 5.222 ( 10.668 2.545 1.454) 11.063 5.718 ( -9.306 10.981 -0.704) 14.411 6.441 ( -2.840 4.232 -2.732) 5.783 7.176 ( -1.811 -2.649 0.224) 3.217 7.412 ( -3.548 1.492 3.369) 5.115 8.479 ( -5.228 -3.694 -7.508) 9.866 8.951 ( -6.622 -7.933 9.803) 14.244 12.824 ( 7.633 1.234 1.455) 7.868 13.379 ( -0.559 -3.411 -3.371) 4.828 14.188 ( 12.424 1.301 3.509) 12.976 17.721 ( -2.007 2.169 -0.317) 2.972 19.709 ( -3.213 1.211 1.698) 3.831 20.653 ( 4.687 -0.713 -1.819) 5.078======================= Grid point 297 (55/213) =======================q-point: (-0.44 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.841 ( -15.257 -6.707 -2.109) 16.799 4.518 ( -19.456 -9.403 -3.926) 21.962 5.369 ( 4.559 -3.542 -0.778) 5.826 5.722 ( -3.429 14.517 -4.183) 15.492 6.386 ( -6.862 2.050 -0.856) 7.213 7.075 ( -6.394 -3.965 -0.421) 7.535 7.366 ( -3.190 1.873 0.859) 3.798 8.229 ( -15.887 -10.052 -8.847) 20.778 8.659 ( -14.830 -10.443 8.520) 20.039 13.100 ( 17.988 7.355 1.209) 19.471 13.380 ( 4.230 -0.447 -2.525) 4.946 14.531 ( 21.118 5.517 2.306) 21.948 17.686 ( -3.417 0.530 0.017) 3.458 19.659 ( -4.532 1.764 0.322) 4.874 20.723 ( 4.844 -2.040 1.030) 5.357======================= Grid point 298 (56/213) =======================q-point: (-0.38 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.421 ( -22.766 -9.630 1.462) 24.762 4.036 ( -24.905 -9.369 -3.510) 26.839 5.322 ( -5.241 -1.582 -4.295) 6.958 5.834 ( -0.160 6.546 -4.010) 7.678 6.254 ( -9.416 0.288 0.471) 9.432 6.864 ( -12.150 -4.819 -1.475) 13.154 7.356 ( -0.515 2.839 -1.419) 3.216 7.749 ( -24.009 -12.810 -5.977) 27.861 8.273 ( -17.061 -9.828 4.229) 20.138 13.501 ( 15.025 3.388 -0.379) 15.407 13.585 ( 19.179 10.341 -0.045) 21.789 14.988 ( 23.799 6.346 -0.025) 24.630 17.624 ( -3.188 -0.649 0.097) 3.255 19.576 ( -7.681 2.124 -0.415) 7.980 20.776 ( 4.577 -3.968 2.840) 6.690======================= Grid point 299 (57/213) =======================q-point: (-0.31 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.884 ( -26.840 -10.006 5.464) 29.161 3.472 ( -29.639 -8.323 -2.513) 30.888 5.189 ( -8.603 -0.397 -5.840) 10.405 5.662 ( -23.617 -7.937 -1.231) 24.946 6.070 ( -9.464 -2.310 0.965) 9.790 6.640 ( -8.266 -1.974 -10.392) 13.424 7.181 ( -22.480 -8.987 5.866) 24.910 7.448 ( 2.347 5.102 -1.726) 5.875 7.897 ( -14.786 -7.564 -3.231) 16.919 13.826 ( 19.334 5.270 0.436) 20.044 14.069 ( 20.802 10.946 0.740) 23.518 15.466 ( 23.678 5.920 -3.145) 24.609 17.576 ( -1.222 -0.871 -0.102) 1.504 19.423 ( -12.403 1.829 -0.433) 12.544 20.794 ( 3.012 -6.228 2.673) 7.417======================= Grid point 300 (58/213) =======================q-point: (-0.25 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.311 ( -27.985 -8.164 10.338) 30.930 2.844 ( -33.964 -6.084 -0.422) 34.507 4.858 ( -40.369 -17.139 4.360) 44.072 5.074 ( -13.894 1.121 -5.836) 15.112 5.902 ( -7.578 -1.862 0.705) 7.836 6.349 ( -22.696 -9.627 -16.935) 29.909 6.851 ( -10.066 1.465 11.480) 15.338 7.509 ( -2.683 -1.241 -4.951) 5.766 7.733 ( 3.365 4.248 -2.346) 5.905 14.280 ( 25.568 6.669 2.973) 26.590 14.487 ( 15.880 8.250 1.119) 17.930 15.923 ( 22.260 5.345 -6.406) 23.772 17.572 ( 1.650 -0.602 -0.582) 1.851 19.173 ( -18.382 1.380 -0.287) 18.436 20.744 ( -0.415 -8.879 -0.623) 8.910======================= Grid point 301 (59/213) =======================q-point: (-0.19 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.766 ( -26.974 -4.369 16.649) 31.998 2.180 ( -37.309 -1.926 3.365) 37.510 3.834 ( -53.700 -15.126 14.126) 57.550 4.925 ( -7.298 0.674 -7.274) 10.326 5.741 ( -17.546 -5.163 -4.909) 18.937 5.808 ( -17.855 -3.270 -4.472) 18.695 6.678 ( -13.605 0.350 -2.064) 13.765 7.497 ( 4.473 1.351 -8.353) 9.571 7.953 ( 12.168 6.530 9.342) 16.673 14.741 ( 13.065 3.533 3.683) 14.026 14.867 ( 26.538 7.106 3.831) 27.739 16.347 ( 20.561 5.137 -8.117) 22.694 17.615 ( 3.825 -0.934 -1.268) 4.136 18.811 ( -25.298 2.355 -1.356) 25.443 20.584 ( -6.418 -12.086 -8.920) 16.335======================= Grid point 306 (60/213) =======================q-point: ( 0.12 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.250 ( 16.361 24.227 14.287) 32.538 2.826 ( 20.679 27.993 2.199) 34.872 4.607 ( 16.820 42.245 0.882) 45.479 5.105 ( 7.092 10.732 -6.423) 14.378 5.880 ( 3.065 6.400 0.418) 7.108 6.224 ( 11.320 22.642 -12.253) 28.124 6.943 ( 12.974 8.077 11.074) 18.873 7.475 ( -0.209 2.378 -7.116) 7.506 7.854 ( 2.506 -8.528 3.352) 9.499 14.361 ( -12.331 -24.122 4.744) 27.503 14.591 ( -6.774 -14.461 1.763) 16.066 15.988 ( -10.917 -21.649 -5.875) 24.947 17.549 ( -2.221 -0.977 -1.808) 3.026 19.262 ( 15.618 14.751 2.240) 21.600 20.529 ( -8.771 6.437 -7.137) 13.011======================= Grid point 307 (61/213) =======================q-point: ( 0.19 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.794 ( 18.568 22.345 12.036) 31.448 3.436 ( 19.968 22.324 1.629) 29.996 5.137 ( 8.407 15.782 -7.276) 19.305 5.429 ( 9.764 24.454 -8.535) 27.680 5.995 ( 2.603 6.778 -0.498) 7.277 6.588 ( 10.283 12.903 -8.242) 18.444 7.308 ( 17.219 6.558 14.228) 23.279 7.547 ( 4.385 9.517 0.348) 10.485 7.884 ( 6.910 -1.753 0.094) 7.130 13.928 ( -11.635 -19.309 3.033) 22.747 14.258 ( -13.736 -16.697 1.710) 21.688 15.544 ( -14.402 -22.384 -3.373) 26.830 17.528 ( -0.241 1.426 -2.058) 2.516 19.630 ( 10.903 11.948 4.816) 16.876 20.429 ( -6.392 0.933 -7.979) 10.266======================= Grid point 308 (62/213) =======================q-point: ( 0.25 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.319 ( 16.938 19.603 9.147) 27.474 3.964 ( 18.131 17.020 0.571) 24.874 5.305 ( 2.726 1.834 -6.118) 6.944 5.807 ( 3.417 24.870 -9.802) 26.949 6.108 ( 2.986 6.655 -2.673) 7.769 6.864 ( 9.365 7.742 -1.487) 12.241 7.482 ( 2.380 1.836 1.425) 3.327 7.947 ( 20.019 15.138 11.493) 27.604 8.053 ( 12.623 2.294 1.776) 12.952 13.585 ( -8.416 -14.148 1.921) 16.573 13.796 ( -18.275 -17.719 1.159) 25.481 15.051 ( -16.194 -21.988 -1.414) 27.344 17.570 ( 1.888 3.740 -1.945) 4.619 19.866 ( 2.322 11.081 7.223) 13.430 20.349 ( -0.116 -3.973 -10.021) 10.780======================= Grid point 309 (63/213) =======================q-point: ( 0.31 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.753 ( 12.185 15.249 5.229) 20.208 4.410 ( 15.982 12.678 -0.127) 20.400 5.303 ( -0.774 -4.395 -3.441) 5.635 6.015 ( -5.380 19.370 -2.178) 20.221 6.263 ( 5.442 10.177 -7.552) 13.792 7.054 ( 6.269 2.727 0.219) 6.840 7.518 ( -0.491 2.678 2.810) 3.913 8.264 ( 9.060 7.232 -4.205) 12.332 8.470 ( 22.351 5.494 14.313) 27.104 13.260 ( -15.781 -16.482 2.157) 22.920 13.412 ( -4.591 -8.732 -0.256) 9.868 14.559 ( -15.365 -20.001 0.024) 25.222 17.657 ( 2.464 5.276 -1.621) 6.045 19.921 ( -5.911 7.434 6.541) 11.532 20.370 ( 6.659 -3.890 -9.054) 11.893======================= Grid point 310 (64/213) =======================q-point: ( 0.38 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.035 ( 5.690 9.550 1.249) 11.186 4.769 ( 12.806 8.401 -0.126) 15.317 5.208 ( -3.454 -6.564 -0.213) 7.420 6.051 ( -8.999 14.831 -0.341) 17.351 6.456 ( 2.125 12.737 -7.100) 14.736 7.142 ( 3.291 -1.280 0.521) 3.569 7.523 ( -2.344 3.283 4.021) 5.695 8.452 ( 5.508 3.772 -4.793) 8.218 8.815 ( 13.919 -1.334 10.900) 17.729 12.871 ( -9.818 -12.366 1.479) 15.858 13.341 ( 2.007 -4.135 -0.716) 4.652 14.153 ( -9.339 -15.463 1.537) 18.129 17.745 ( 0.989 5.569 -1.178) 5.778 19.860 ( -6.347 3.805 3.857) 8.345 20.464 ( 6.773 -2.159 -5.726) 9.128======================= Grid point 311 (65/213) =======================q-point: ( 0.44 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.135 ( -2.080 3.757 -0.484) 4.321 4.957 ( -1.366 -3.113 -3.749) 5.061 5.108 ( 3.112 -0.711 5.149) 6.058 6.027 ( -10.253 14.792 -1.914) 18.100 6.568 ( -3.248 11.134 -4.780) 12.544 7.152 ( 0.897 -3.454 0.315) 3.582 7.504 ( -3.770 3.729 3.665) 6.446 8.507 ( -1.157 -1.417 -5.633) 5.923 8.911 ( 2.301 -7.641 8.426) 11.605 12.715 ( 2.603 -5.078 1.190) 5.829 13.338 ( 0.834 -4.102 -1.969) 4.626 13.997 ( 5.958 -6.776 3.353) 9.625 17.791 ( -1.806 4.424 -0.662) 4.824 19.798 ( -4.607 3.295 1.826) 5.951 20.548 ( 5.479 -2.515 -2.779) 6.638======================= Grid point 313 (66/213) =======================q-point: (-0.50 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.031 ( -11.376 -1.311 0.913) 11.488 4.729 ( -14.048 -7.254 -2.448) 15.999 5.232 ( 7.366 -0.827 2.510) 7.825 6.006 ( -9.511 15.481 -3.961) 18.596 6.565 ( -8.153 8.184 -2.382) 11.796 7.108 ( -1.893 -3.870 -0.605) 4.351 7.468 ( -4.709 3.844 2.089) 6.428 8.367 ( -10.207 -7.371 -6.919) 14.366 8.761 ( -8.287 -10.176 7.482) 15.107 12.859 ( 15.029 2.162 1.032) 15.219 13.306 ( 1.763 -3.412 -1.921) 4.294 14.202 ( 19.305 -0.050 3.230) 19.573 17.769 ( -4.366 2.245 -0.240) 4.915 19.766 ( -3.948 4.691 -0.072) 6.131 20.603 ( 4.874 -4.457 0.099) 6.606======================= Grid point 314 (67/213) =======================q-point: (-0.44 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.724 ( -20.009 -4.339 3.904) 20.842 4.358 ( -20.541 -6.285 -2.193) 21.593 5.316 ( 3.506 -1.887 -1.295) 4.187 6.001 ( -7.581 12.168 -5.358) 15.305 6.457 ( -11.352 4.441 -0.568) 12.203 6.997 ( -7.102 -3.444 -1.390) 8.014 7.429 ( -3.807 3.962 -0.128) 5.497 8.013 ( -19.221 -10.008 -5.878) 22.454 8.457 ( -14.612 -9.199 6.046) 18.294 13.232 ( 20.643 5.112 1.022) 21.291 13.384 ( 10.429 1.249 -1.328) 10.587 14.603 ( 24.641 1.861 1.679) 24.768 17.694 ( -5.179 0.093 -0.143) 5.182 19.741 ( -5.932 6.433 -1.515) 8.880 20.631 ( 5.125 -7.153 2.370) 9.113======================= Grid point 315 (68/213) =======================q-point: (-0.38 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.274 ( -25.921 -4.469 7.241) 27.282 3.899 ( -25.939 -4.130 -1.629) 26.316 5.305 ( -3.563 -0.520 -4.328) 5.630 5.934 ( -12.161 3.447 -7.840) 14.874 6.252 ( -13.653 -1.986 0.300) 13.800 6.801 ( -11.178 -1.273 -3.463) 11.771 7.397 ( -6.415 -0.297 0.993) 6.498 7.597 ( -16.698 0.771 -0.445) 16.721 8.094 ( -16.416 -7.591 1.673) 18.163 13.548 ( 16.183 1.770 0.429) 16.285 13.777 ( 23.673 7.748 0.357) 24.911 15.068 ( 26.089 1.960 -0.705) 26.172 17.607 ( -3.782 -1.102 -0.446) 3.965 19.671 ( -10.321 7.090 -1.611) 12.625 20.638 ( 5.197 -9.437 2.662) 11.098======================= Grid point 316 (69/213) =======================q-point: (-0.31 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.759 ( -28.832 -2.072 10.736) 30.836 3.381 ( -30.639 -0.794 -0.213) 30.650 5.174 ( -11.844 -1.787 -4.899) 12.941 5.518 ( -32.016 -5.589 -7.383) 33.328 6.027 ( -8.775 -1.930 0.647) 9.008 6.594 ( -13.340 -2.401 -12.168) 18.215 7.130 ( -17.481 4.318 13.985) 22.800 7.546 ( -1.936 2.914 -0.321) 3.513 7.802 ( -8.411 -0.506 -3.889) 9.280 13.905 ( 22.275 2.624 2.069) 22.525 14.239 ( 20.861 5.274 0.955) 21.539 15.538 ( 25.620 1.715 -3.523) 25.918 17.553 ( -0.908 -1.339 -1.057) 1.933 19.515 ( -15.573 6.479 -0.058) 16.867 20.614 ( 3.359 -10.642 -0.298) 11.163======================= Grid point 324 (70/213) =======================q-point: ( 0.19 0.19 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.249 ( 14.963 22.534 11.527) 29.403 3.873 ( 14.063 21.098 -0.157) 25.356 5.296 ( 1.260 2.712 -4.957) 5.789 5.953 ( 9.082 21.514 -13.373) 26.911 6.163 ( 0.784 11.753 0.209) 11.781 6.805 ( 6.917 8.954 -3.514) 11.848 7.421 ( 7.217 5.042 4.025) 9.681 7.728 ( 15.345 6.773 7.343) 18.310 7.990 ( 5.381 13.375 -0.700) 14.434 13.576 ( -7.808 -15.466 1.459) 17.387 13.865 ( -12.088 -22.018 0.691) 25.127 15.082 ( -13.905 -23.366 -1.053) 27.211 17.584 ( 1.137 4.111 -1.337) 4.470 19.827 ( 12.054 7.176 -0.131) 14.029 20.433 ( -10.867 -0.055 -0.884) 10.903======================= Grid point 325 (71/213) =======================q-point: ( 0.25 0.19 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.704 ( 12.963 18.351 11.436) 25.211 4.292 ( 13.106 15.434 -0.245) 20.249 5.282 ( -1.575 -3.537 -3.124) 4.976 6.246 ( 3.466 6.897 -2.630) 8.155 6.323 ( 0.984 25.440 -9.945) 27.332 6.981 ( 5.399 3.770 -1.077) 6.672 7.532 ( 2.523 3.129 1.319) 4.231 8.105 ( 18.018 4.158 5.627) 19.329 8.252 ( 9.163 13.460 3.588) 16.673 13.309 ( -8.762 -15.299 2.019) 17.746 13.431 ( -10.864 -15.946 -0.413) 19.300 14.602 ( -14.322 -22.375 0.655) 26.575 17.670 ( 2.586 6.074 -1.366) 6.742 20.063 ( 5.238 7.545 2.294) 9.467 20.259 ( -5.166 -3.958 -3.922) 7.599======================= Grid point 326 (72/213) =======================q-point: ( 0.31 0.19 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.043 ( 7.139 13.610 9.341) 17.985 4.640 ( 12.069 9.862 1.112) 15.626 5.194 ( -2.603 -6.051 -0.474) 6.604 6.311 ( -4.087 10.218 -0.468) 11.015 6.599 ( 1.151 22.287 -10.158) 24.520 7.067 ( 3.341 -1.351 -0.230) 3.611 7.586 ( -0.319 4.044 2.778) 4.916 8.380 ( 8.888 4.099 -1.211) 9.863 8.548 ( 13.917 2.133 7.147) 15.790 12.913 ( -11.932 -17.453 1.137) 21.172 13.273 ( 0.245 -4.867 0.222) 4.878 14.159 ( -11.564 -19.512 1.756) 22.749 17.780 ( 2.175 6.631 -1.215) 7.083 20.045 ( -9.680 4.544 3.634) 11.294 20.298 ( 9.260 -2.781 -5.316) 11.034======================= Grid point 327 (73/213) =======================q-point: ( 0.38 0.19 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.218 ( -0.058 8.802 6.863) 11.161 4.891 ( 7.739 3.380 2.553) 8.822 5.081 ( -2.573 -5.685 1.550) 6.430 6.324 ( -7.156 12.022 -1.251) 14.047 6.787 ( -3.923 19.442 -7.877) 21.341 7.083 ( 2.125 -4.296 0.305) 4.802 7.605 ( -2.538 4.630 3.459) 6.312 8.498 ( 1.669 0.705 -3.432) 3.881 8.731 ( 9.196 -6.709 5.814) 12.782 12.634 ( -2.569 -10.771 0.711) 11.096 13.276 ( 2.371 -2.138 0.044) 3.193 13.857 ( -1.890 -13.684 2.889) 14.113 17.861 ( -0.292 5.534 -0.903) 5.615 19.938 ( -7.026 4.166 1.725) 8.348 20.412 ( 6.845 -3.119 -3.026) 8.108======================= Grid point 328 (74/213) =======================q-point: (-0.56 0.19 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.214 ( -8.044 4.181 6.890) 11.387 4.856 ( -7.813 -5.330 -1.076) 9.518 5.106 ( 6.437 -0.568 4.727) 8.006 6.309 ( -8.499 12.126 -2.282) 14.983 6.843 ( -9.951 15.447 -5.399) 19.151 7.066 ( 1.426 -4.777 -0.238) 4.991 7.591 ( -4.270 4.493 2.871) 6.831 8.442 ( -5.770 -4.885 -4.653) 8.877 8.732 ( 0.443 -9.052 4.859) 10.283 12.631 ( 10.221 -3.234 0.565) 10.736 13.259 ( -0.516 -3.313 -0.509) 3.391 13.878 ( 14.481 -4.955 3.619) 15.727 17.871 ( -3.747 3.218 -0.530) 4.968 19.891 ( -4.304 6.059 -0.151) 7.434 20.470 ( 4.701 -5.366 -0.679) 7.166======================= Grid point 329 (75/213) =======================q-point: (-0.50 0.19 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.023 ( -16.311 0.629 8.672) 18.484 4.611 ( -14.462 -4.247 -1.552) 15.152 5.207 ( 6.238 -1.344 1.744) 6.615 6.268 ( -8.903 9.639 -3.406) 13.556 6.748 ( -14.710 8.283 -3.725) 17.288 7.034 ( -1.052 -2.941 -1.352) 3.404 7.551 ( -5.031 3.890 1.382) 6.508 8.213 ( -13.175 -6.141 -3.991) 15.073 8.578 ( -8.393 -7.435 4.687) 12.153 12.903 ( 20.559 1.903 0.752) 20.661 13.253 ( 4.072 -1.687 -0.560) 4.443 14.189 ( 22.951 -1.067 2.863) 23.153 17.801 ( -6.236 0.769 -0.397) 6.296 19.900 ( -3.629 8.524 -2.309) 9.548 20.472 ( 3.765 -8.517 1.863) 9.497======================= Grid point 330 (76/213) =======================q-point: (-0.44 0.19 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.680 ( -22.852 -0.126 10.339) 25.082 4.275 ( -20.460 -1.814 -1.154) 20.573 5.288 ( 3.798 -0.942 -2.208) 4.493 6.184 ( -10.209 5.966 -5.804) 13.172 6.496 ( -17.397 -2.873 -4.035) 18.089 6.954 ( -6.481 -0.369 -1.868) 6.755 7.499 ( -4.752 2.512 0.396) 5.390 7.918 ( -16.720 2.622 0.745) 16.940 8.305 ( -14.911 -5.579 3.780) 16.363 13.292 ( 17.129 1.435 1.310) 17.239 13.426 ( 19.372 1.985 -0.562) 19.481 14.616 ( 26.314 -0.236 1.210) 26.343 17.687 ( -6.308 -0.745 -0.701) 6.390 19.908 ( -6.942 9.661 -3.154) 12.308 20.444 ( 4.818 -10.901 2.811) 12.245======================= Grid point 341 (77/213) =======================q-point: ( 0.25 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.043 ( 9.631 15.084 13.348) 22.326 4.572 ( 7.863 12.173 -0.968) 14.524 5.188 ( -3.439 -5.217 0.340) 6.258 6.379 ( 5.130 6.216 -1.827) 8.264 6.789 ( 5.178 19.973 -8.200) 22.203 7.016 ( 1.335 -0.092 -1.169) 1.777 7.602 ( 3.121 3.575 1.797) 5.075 8.210 ( 11.364 6.285 1.317) 13.053 8.478 ( 2.640 8.652 2.562) 9.402 12.927 ( -11.106 -19.898 0.841) 22.803 13.241 ( -2.087 -4.592 0.180) 5.047 14.168 ( -12.696 -20.419 2.374) 24.161 17.801 ( 3.045 6.516 -0.839) 7.241 20.094 ( 9.991 -3.222 -4.486) 11.416 20.271 ( -10.312 4.205 3.348) 11.629======================= Grid point 342 (78/213) =======================q-point: ( 0.31 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.295 ( 3.649 11.190 14.433) 18.624 4.794 ( 7.415 5.489 0.885) 9.268 5.074 ( -3.320 -5.641 1.401) 6.694 6.496 ( -0.238 8.824 -0.597) 8.848 6.970 ( 0.416 0.181 -3.053) 3.087 7.081 ( 0.442 15.609 -6.000) 16.728 7.671 ( 0.335 3.991 3.163) 5.104 8.428 ( 9.017 0.949 0.532) 9.082 8.555 ( 1.977 -1.326 0.627) 2.461 12.590 ( -6.599 -13.824 0.254) 15.320 13.225 ( 2.067 0.245 1.161) 2.383 13.791 ( -8.157 -16.711 2.904) 18.821 17.906 ( 1.594 5.451 -0.832) 5.740 20.102 ( -5.967 1.676 0.046) 6.198 20.264 ( 5.580 -1.000 -1.317) 5.820======================= Grid point 343 (79/213) =======================q-point: ( 0.38 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.384 ( -4.246 7.259 14.514) 16.775 4.900 ( -1.403 -1.957 1.066) 2.633 5.000 ( 3.464 -2.273 2.331) 4.754 6.540 ( -5.733 9.572 -0.753) 11.183 6.957 ( 3.425 -5.950 -0.400) 6.877 7.192 ( -8.319 16.729 -7.026) 19.961 7.692 ( -2.279 3.576 3.530) 5.517 8.478 ( -3.105 -2.823 -2.835) 5.065 8.581 ( 6.772 -6.496 1.685) 9.533 12.458 ( 3.595 -6.390 0.002) 7.332 13.262 ( -1.089 0.779 1.240) 1.825 13.618 ( 6.340 -9.660 3.409) 12.047 17.952 ( -1.589 3.189 -0.681) 3.627 20.036 ( -5.285 5.580 -0.063) 7.686 20.332 ( 5.092 -4.931 -1.072) 7.169======================= Grid point 345 (80/213) =======================q-point: (-0.56 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.291 ( -11.975 2.741 14.669) 19.133 4.776 ( -8.309 -1.998 -1.596) 8.694 5.086 ( 6.240 -1.062 3.257) 7.118 6.489 ( -8.206 5.295 -1.129) 9.831 6.980 ( 3.516 -2.858 -0.845) 4.609 7.105 ( -15.568 7.483 -6.549) 18.473 7.665 ( -4.134 2.303 2.839) 5.518 8.351 ( -7.458 -1.866 -2.081) 7.965 8.590 ( -0.048 -4.673 1.583) 4.934 12.588 ( 15.111 -0.991 0.167) 15.144 13.216 ( -1.425 -0.880 0.822) 1.866 13.803 ( 18.901 -2.336 3.335) 19.334 17.912 ( -5.169 0.831 -0.598) 5.269 20.036 ( -2.481 7.814 -2.036) 8.447 20.336 ( 2.500 -7.616 0.991) 8.077======================= Grid point 359 (81/213) =======================q-point: ( 0.31 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.469 ( 2.964 5.161 20.057) 20.921 4.875 ( 2.788 3.276 -0.778) 4.371 4.971 ( -3.353 -4.499 1.236) 5.746 6.667 ( 4.437 7.657 -0.252) 8.854 6.864 ( -3.636 -6.413 -0.262) 7.377 7.381 ( 4.600 8.868 -7.282) 12.362 7.731 ( 1.023 1.701 3.824) 4.309 8.441 ( 3.419 1.279 -1.157) 3.829 8.508 ( -3.794 -2.957 -1.233) 4.966 12.392 ( -3.027 -5.287 -0.276) 6.098 13.285 ( 3.441 5.465 2.163) 6.810 13.503 ( -6.855 -11.322 3.118) 13.598 17.983 ( 1.091 2.011 -0.655) 2.379 20.138 ( 2.953 2.132 -0.872) 3.745 20.236 ( -2.897 -1.963 -0.285) 3.511======================= Grid point 542 (82/213) =======================q-point: ( 0.00 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 213Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.563 ( 0.000 0.000 35.134) 35.134 1.563 ( 0.000 0.000 35.134) 35.134 2.576 ( -0.000 -0.000 61.238) 61.238 4.509 ( 0.000 -0.000 -14.316) 14.316 4.509 ( 0.000 0.000 -14.316) 14.316 5.689 ( 0.000 0.000 2.977) 2.977 5.689 ( 0.000 0.000 2.977) 2.977 7.413 ( 0.000 0.000 -33.206) 33.206 10.357 ( 0.000 0.000 7.300) 7.300 15.104 ( 0.000 0.000 6.415) 6.415 15.104 ( 0.000 0.000 6.415) 6.415 17.072 ( -0.000 -0.000 0.067) 0.067 17.710 ( 0.000 0.000 -3.386) 3.386 17.710 ( 0.000 -0.000 -3.386) 3.386 19.059 ( 0.000 0.000 1.122) 1.122======================= Grid point 543 (83/213) =======================q-point: ( 0.06 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.672 ( 8.895 5.136 32.471) 34.056 1.677 ( 11.951 6.900 33.938) 36.636 2.869 ( 22.426 12.948 45.815) 52.627 4.514 ( 1.606 0.927 -13.852) 13.975 4.722 ( 16.414 9.477 -12.070) 22.470 5.718 ( 1.715 0.990 2.531) 3.214 5.897 ( 17.115 9.881 -1.560) 19.824 7.379 ( -2.424 -1.399 -29.904) 30.034 9.571 ( -47.060 -27.170 23.592) 59.241 15.093 ( -1.936 -1.118 6.189) 6.581 15.494 ( 12.920 7.459 -1.044) 14.955 17.088 ( -18.795 -10.851 1.208) 21.736 17.661 ( 25.973 14.995 -12.041) 32.318 17.664 ( -3.102 -1.791 -3.350) 4.904 19.425 ( 20.065 11.585 -6.220) 23.990======================= Grid point 544 (84/213) =======================q-point: ( 0.12 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.958 ( 15.268 8.815 26.026) 31.435 2.120 ( 24.719 14.272 23.081) 36.708 3.491 ( 29.276 16.902 21.722) 40.182 4.594 ( 5.538 3.197 -12.631) 14.158 5.213 ( 24.593 14.199 -8.235) 29.567 5.766 ( 2.406 1.389 1.757) 3.287 6.386 ( 23.406 13.513 -4.005) 27.322 7.333 ( -0.801 -0.462 -20.729) 20.750 8.679 ( -28.551 -16.484 18.863) 37.982 15.003 ( -6.157 -3.555 5.435) 8.949 15.387 ( -18.416 -10.633 8.145) 22.772 16.554 ( -21.182 -12.229 -9.878) 26.378 17.577 ( -4.118 -2.378 -3.081) 5.666 18.528 ( 37.845 21.850 -8.030) 44.431 19.782 ( 10.617 6.130 -9.744) 15.660======================= Grid point 545 (85/213) =======================q-point: ( 0.19 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.355 ( 18.439 10.646 18.314) 28.084 2.741 ( 27.402 15.820 12.715) 34.100 4.161 ( 27.452 15.849 1.871) 31.754 4.777 ( 10.175 5.875 -10.675) 15.875 5.803 ( 25.301 14.608 -5.591) 29.746 5.829 ( 2.932 1.693 0.956) 3.518 6.936 ( 23.053 13.310 -2.122) 26.704 7.370 ( 4.532 2.617 -7.174) 8.880 8.208 ( -12.924 -7.462 6.517) 16.285 14.791 ( -12.443 -7.184 4.345) 15.010 14.831 ( -26.447 -15.269 8.427) 31.680 16.111 ( -18.289 -10.559 -11.364) 23.982 17.492 ( -2.773 -1.601 -2.564) 4.103 19.266 ( 25.450 14.694 2.789) 29.519 19.951 ( 4.818 2.781 -11.257) 12.557======================= Grid point 546 (86/213) =======================q-point: ( 0.25 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.792 ( 18.790 10.849 10.545) 24.124 3.346 ( 24.181 13.961 5.015) 28.369 4.723 ( 20.422 11.790 -8.707) 25.137 5.059 ( 13.845 7.994 -7.921) 17.842 5.900 ( 3.093 1.786 0.158) 3.575 6.353 ( 21.612 12.477 -3.602) 25.214 7.339 ( 9.289 5.363 -6.002) 12.291 7.597 ( 14.586 8.421 6.212) 17.951 8.090 ( 4.507 2.602 2.634) 5.833 14.245 ( -23.131 -13.355 4.221) 27.041 14.423 ( -19.075 -11.013 3.311) 22.273 15.673 ( -19.703 -11.375 -7.592) 23.984 17.461 ( 0.147 0.085 -1.951) 1.958 19.714 ( 13.259 7.655 12.106) 19.518 20.040 ( 3.717 2.146 -14.992) 15.594======================= Grid point 547 (87/213) =======================q-point: ( 0.31 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.210 ( 16.950 9.786 3.318) 19.851 3.849 ( 19.161 11.063 -1.631) 22.186 5.096 ( 11.785 6.804 -8.617) 16.107 5.396 ( 14.669 8.469 -4.096) 17.426 5.969 ( 2.814 1.624 -1.182) 3.457 6.786 ( 15.354 8.865 -2.284) 17.876 7.463 ( 3.190 1.842 -1.135) 3.855 7.873 ( 10.088 5.824 -4.748) 12.579 8.437 ( 21.336 12.318 12.197) 27.490 13.785 ( -16.249 -9.381 0.613) 18.773 13.930 ( -22.703 -13.108 2.678) 26.352 15.200 ( -20.802 -12.010 -3.402) 24.260 17.495 ( 2.616 1.511 -1.436) 3.345 19.883 ( 2.233 1.289 11.263) 11.555 20.161 ( 6.427 3.711 -12.302) 14.368======================= Grid point 548 (88/213) =======================q-point: ( 0.38 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.563 ( 13.249 7.649 -2.794) 15.551 4.237 ( 14.433 8.333 -7.670) 18.346 5.280 ( 4.350 2.511 -2.852) 5.776 5.700 ( 10.291 5.941 2.286) 12.101 6.037 ( 3.627 2.094 -4.997) 6.520 7.055 ( 8.031 4.637 -2.112) 9.511 7.520 ( 1.821 1.052 1.126) 2.386 8.115 ( 10.567 6.101 -5.539) 13.399 8.917 ( 18.290 10.560 13.031) 24.816 13.413 ( -20.807 -12.013 2.449) 24.151 13.499 ( -8.439 -4.872 -1.907) 9.930 14.730 ( -19.132 -11.046 0.210) 22.093 17.569 ( 3.443 1.988 -1.062) 4.115 19.882 ( -1.402 -0.810 6.188) 6.396 20.304 ( 5.711 3.297 -7.150) 9.727======================= Grid point 549 (89/213) =======================q-point: ( 0.44 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.810 ( 7.765 4.483 -7.173) 11.482 4.522 ( 10.050 5.802 -13.595) 17.874 5.314 ( -0.896 -0.518 3.901) 4.036 5.819 ( 0.012 0.007 7.594) 7.594 6.163 ( 6.714 3.877 -8.130) 11.235 7.177 ( 2.884 1.665 -2.269) 4.030 7.539 ( -0.372 -0.215 3.519) 3.545 8.328 ( 6.908 3.988 -4.664) 9.240 9.233 ( 8.285 4.783 11.787) 15.181 13.013 ( -12.759 -7.366 2.415) 14.929 13.380 ( -2.537 -1.465 -3.889) 4.869 14.356 ( -11.913 -6.878 3.117) 14.104 17.642 ( 2.619 1.512 -0.812) 3.132 19.837 ( -2.338 -1.350 4.548) 5.289 20.428 ( 5.095 2.942 -5.835) 8.286======================= Grid point 550 (90/213) =======================q-point: (-0.50 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.911 ( 0.703 0.406 -9.060) 9.096 4.674 ( 1.731 0.999 -17.727) 17.839 5.282 ( -0.192 -0.111 7.979) 7.982 5.742 ( -5.925 -3.421 6.627) 9.525 6.292 ( 3.659 2.112 -6.042) 7.373 7.199 ( -0.981 -0.567 -1.980) 2.281 7.503 ( -2.616 -1.510 4.527) 5.442 8.402 ( -1.008 -0.582 -4.284) 4.439 9.284 ( -3.947 -2.279 11.281) 12.167 12.856 ( -0.405 -0.234 2.409) 2.454 13.339 ( -1.653 -0.954 -4.594) 4.974 14.236 ( 2.323 1.341 4.111) 4.909 17.682 ( 0.761 0.439 -0.716) 1.134 19.779 ( -2.637 -1.522 4.013) 5.037 20.546 ( 5.152 2.974 -5.373) 8.016======================= Grid point 552 (91/213) =======================q-point: (-0.44 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.836 ( -7.218 -4.168 -7.672) 11.328 4.552 ( -11.800 -6.813 -11.109) 17.580 5.363 ( 6.746 3.895 -0.142) 7.791 5.565 ( -8.916 -5.147 4.081) 11.074 6.321 ( -1.103 -0.637 -4.173) 4.363 7.132 ( -4.839 -2.794 -1.516) 5.789 7.426 ( -3.798 -2.193 3.714) 5.747 8.266 ( -10.831 -6.253 -4.043) 13.144 9.066 ( -14.257 -8.231 11.699) 20.196 12.994 ( 11.889 6.864 2.384) 13.934 13.320 ( 0.952 0.550 -3.246) 3.427 14.438 ( 13.771 7.951 2.353) 16.074 17.676 ( -1.212 -0.700 -0.795) 1.610 19.713 ( -3.132 -1.808 3.774) 5.227 20.665 ( 5.028 2.903 -4.839) 7.559======================= Grid point 553 (92/213) =======================q-point: (-0.38 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.581 ( -14.429 -8.331 -3.004) 16.930 4.181 ( -19.277 -11.130 -3.625) 22.552 5.346 ( -9.709 -5.606 0.157) 11.212 5.529 ( 5.887 3.399 -11.051) 12.975 6.251 ( -4.695 -2.710 -2.715) 6.063 6.968 ( -9.485 -5.476 -0.891) 10.988 7.345 ( -2.575 -1.487 1.899) 3.528 7.917 ( -18.344 -10.591 -1.730) 21.253 8.655 ( -20.501 -11.836 11.256) 26.212 13.372 ( 19.801 11.432 2.390) 22.989 13.416 ( 7.779 4.491 -1.619) 9.128 14.816 ( 17.866 10.315 -0.145) 20.630 17.633 ( -2.325 -1.342 -1.020) 2.872 19.627 ( -4.486 -2.590 3.778) 6.411 20.771 ( 3.805 2.197 -4.479) 6.274======================= Grid point 554 (93/213) =======================q-point: (-0.31 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.188 ( -18.996 -10.967 3.670) 22.239 3.687 ( -22.949 -13.250 2.027) 26.577 5.125 ( -9.170 -5.294 -4.147) 11.371 5.545 ( -6.716 -3.878 -20.423) 21.846 6.118 ( -6.447 -3.722 -1.437) 7.582 6.684 ( -14.794 -8.541 0.624) 17.094 7.345 ( 3.371 1.946 0.443) 3.917 7.482 ( -17.518 -10.114 3.662) 20.557 8.141 ( -23.250 -13.423 7.551) 27.888 13.689 ( 15.750 9.093 0.523) 18.194 13.865 ( 21.687 12.521 2.582) 25.174 15.236 ( 17.865 10.314 -3.115) 20.863 17.580 ( -1.909 -1.102 -1.353) 2.587 19.494 ( -7.302 -4.216 4.032) 9.346 20.828 ( 0.762 0.440 -5.031) 5.108======================= Grid point 555 (94/213) =======================q-point: (-0.25 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.728 ( -20.080 -11.593 11.058) 25.688 3.130 ( -24.848 -14.346 8.324) 29.875 4.926 ( -7.975 -4.605 -7.762) 12.044 5.155 ( -26.359 -15.218 -17.998) 35.360 5.965 ( -6.453 -3.726 -0.256) 7.456 6.301 ( -18.518 -10.691 -2.694) 21.551 7.145 ( -11.902 -6.872 8.591) 16.208 7.469 ( -1.425 -0.823 -0.970) 1.910 7.667 ( -7.533 -4.349 1.294) 8.794 14.145 ( 23.531 13.585 4.083) 27.476 14.338 ( 18.509 10.686 3.156) 21.605 15.633 ( 16.296 9.408 -6.841) 20.022 17.556 ( -0.058 -0.034 -1.804) 1.805 19.272 ( -12.255 -7.076 4.009) 14.708 20.788 ( -4.584 -2.646 -7.305) 9.021======================= Grid point 556 (95/213) =======================q-point: (-0.19 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.280 ( -18.101 -10.451 18.680) 28.033 2.550 ( -24.733 -14.280 16.712) 33.090 4.413 ( -35.515 -20.505 -2.701) 41.098 4.760 ( -6.277 -3.624 -10.504) 12.762 5.798 ( -24.804 -14.320 -5.989) 29.260 5.829 ( -5.117 -2.954 0.890) 5.975 6.817 ( -18.533 -10.700 6.120) 22.258 7.243 ( -4.196 -2.423 -14.140) 14.947 7.954 ( 20.525 11.850 8.891) 25.314 14.703 ( 12.800 7.390 4.133) 15.347 14.762 ( 28.775 16.613 9.188) 34.473 15.997 ( 15.584 8.997 -11.045) 21.114 17.580 ( 2.060 1.189 -2.356) 3.348 18.903 ( -20.111 -11.611 2.113) 23.318 20.594 ( -12.612 -7.282 -11.543) 18.583======================= Grid point 557 (96/213) =======================q-point: (-0.12 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.906 ( -13.871 -8.008 26.189) 30.699 2.017 ( -20.156 -11.637 27.637) 36.131 3.587 ( -34.415 -19.869 18.343) 43.768 4.636 ( -4.403 -2.542 -12.556) 13.547 5.194 ( -25.721 -14.850 -7.950) 30.746 5.734 ( -3.023 -1.745 1.988) 4.017 6.348 ( -20.502 -11.837 -1.756) 23.739 7.267 ( 4.109 2.372 -22.005) 22.510 8.566 ( 33.414 19.292 20.357) 43.624 14.934 ( 7.335 4.235 5.231) 9.955 15.382 ( 20.788 12.002 10.441) 26.176 16.412 ( 22.451 12.962 -10.853) 28.104 17.640 ( 2.844 1.642 -2.877) 4.366 18.316 ( -30.718 -17.735 -3.913) 35.686 20.182 ( -23.270 -13.435 -15.170) 30.856======================= Grid point 558 (97/213) =======================q-point: (-0.06 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.652 ( -7.725 -4.460 32.458) 33.661 1.665 ( -9.474 -5.470 35.898) 37.528 2.885 ( -24.272 -14.014 44.425) 52.527 4.554 ( -2.737 -1.580 -13.887) 14.242 4.690 ( -16.054 -9.269 -11.934) 22.047 5.689 ( -0.872 -0.504 2.791) 2.968 5.909 ( -16.149 -9.323 -1.080) 18.678 7.369 ( 3.694 2.133 -30.031) 30.333 9.547 ( 49.661 28.672 24.240) 62.256 15.056 ( 3.466 2.001 6.070) 7.271 15.511 ( -12.809 -7.395 -0.177) 14.791 17.054 ( 25.733 14.857 1.261) 29.741 17.578 ( -23.396 -13.508 -9.668) 28.694 17.697 ( 1.700 0.982 -3.230) 3.780 19.535 ( -30.497 -17.608 -9.534) 36.483======================= Grid point 560 (98/213) =======================q-point: ( 0.06 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.855 ( 9.621 12.950 28.691) 32.916 1.936 ( 14.494 18.560 27.843) 36.467 3.337 ( 14.720 31.333 26.308) 43.480 4.597 ( 1.108 6.030 -13.207) 14.561 5.045 ( 14.376 22.579 -8.698) 28.145 5.738 ( 2.831 1.911 2.073) 3.996 6.231 ( 12.986 20.732 -3.292) 24.684 7.317 ( -0.142 -4.246 -24.041) 24.413 8.830 ( -17.676 -37.895 22.613) 47.538 15.009 ( -0.701 -6.491 5.595) 8.598 15.486 ( -7.907 -13.076 7.049) 16.828 16.623 ( -9.776 -27.963 -7.829) 30.640 17.618 ( -3.868 -2.018 -3.179) 5.398 18.210 ( 27.095 32.570 -7.891) 43.095 19.874 ( -0.336 26.918 -12.474) 29.670======================= Grid point 561 (99/213) =======================q-point: ( 0.12 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.218 ( 14.213 16.632 22.627) 31.474 2.481 ( 23.053 21.049 16.412) 35.268 3.947 ( 19.879 27.198 6.369) 34.285 4.727 ( 5.244 9.162 -11.663) 15.731 5.578 ( 19.911 21.179 -5.751) 29.632 5.813 ( 2.629 3.780 1.186) 4.754 6.723 ( 19.343 19.257 -1.288) 27.325 7.308 ( 3.070 -1.487 -13.677) 14.096 8.289 ( -11.114 -20.041 11.024) 25.430 14.874 ( -6.396 -9.250 4.997) 12.306 15.033 ( -18.911 -23.825 9.513) 31.871 16.216 ( -10.912 -19.008 -11.844) 24.913 17.529 ( -3.584 -2.018 -2.916) 5.041 18.970 ( 27.062 20.268 -0.835) 33.821 20.048 ( -4.192 16.975 -11.035) 20.676======================= Grid point 562 (100/213) =======================q-point: ( 0.19 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.658 ( 15.134 19.034 15.978) 29.098 3.095 ( 23.187 18.996 8.245) 31.088 4.526 ( 18.504 19.798 -8.017) 28.260 4.961 ( 9.380 11.808 -9.398) 17.769 5.883 ( 2.542 4.082 0.471) 4.832 6.139 ( 19.525 17.749 -3.948) 26.680 7.233 ( 14.609 15.363 -3.854) 21.548 7.420 ( 11.675 3.264 3.128) 12.519 8.035 ( -0.829 -8.739 1.975) 8.998 14.445 ( -19.729 -21.958 6.379) 30.201 14.598 ( -13.885 -12.144 3.314) 18.741 15.824 ( -13.956 -16.994 -8.939) 23.737 17.470 ( -1.438 -0.403 -2.423) 2.846 19.529 ( 19.050 11.370 5.893) 22.955 20.100 ( -4.593 9.771 -10.586) 15.121======================= Grid point 563 (101/213) =======================q-point: ( 0.25 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.104 ( 13.264 19.738 9.481) 25.601 3.644 ( 19.666 15.556 1.704) 25.133 4.958 ( 12.985 10.871 -11.707) 20.587 5.279 ( 11.885 13.759 -6.715) 19.382 5.963 ( 1.669 4.572 -0.214) 4.872 6.610 ( 16.521 12.358 -2.668) 20.803 7.431 ( 3.388 3.445 -2.739) 5.555 7.761 ( 11.554 8.604 -0.007) 14.406 8.163 ( 19.290 4.758 8.261) 21.517 13.937 ( -15.765 -16.475 2.331) 22.921 14.164 ( -19.879 -14.793 2.600) 24.916 15.385 ( -16.856 -16.712 -4.813) 24.219 17.476 ( 1.362 1.621 -1.817) 2.790 19.863 ( 7.983 7.507 11.550) 15.921 20.114 ( -0.190 3.701 -13.150) 13.662======================= Grid point 564 (102/213) =======================q-point: ( 0.31 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.497 ( 9.645 18.040 3.415) 20.740 4.090 ( 15.213 13.166 -4.083) 20.530 5.200 ( 7.254 3.045 -6.855) 10.434 5.621 ( 10.245 13.952 -2.911) 17.552 6.032 ( 1.109 4.665 -2.087) 5.229 6.943 ( 10.813 6.348 -2.163) 12.724 7.502 ( 2.175 2.184 -0.123) 3.084 8.010 ( 9.478 7.977 -5.251) 13.455 8.638 ( 23.581 7.465 12.978) 27.932 13.579 ( -9.752 -10.637 -0.144) 14.432 13.645 ( -20.994 -15.107 1.928) 25.936 14.916 ( -17.642 -15.926 -1.091) 23.792 17.541 ( 2.895 3.182 -1.309) 4.496 19.943 ( -3.637 4.369 7.731) 9.596 20.211 ( 7.377 1.179 -8.710) 11.475======================= Grid point 565 (103/213) =======================q-point: ( 0.38 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.788 ( 5.188 13.807 -1.709) 14.849 4.440 ( 10.322 12.222 -9.419) 18.565 5.287 ( 2.511 -1.665 0.136) 3.016 5.856 ( 1.281 9.374 4.453) 10.457 6.121 ( 4.022 6.406 -7.269) 10.490 7.121 ( 5.470 1.864 -2.207) 6.186 7.548 ( 0.395 1.853 2.357) 3.024 8.246 ( 8.254 6.563 -4.833) 11.599 9.050 ( 16.652 2.540 11.804) 20.568 13.165 ( -16.124 -12.720 2.273) 20.663 13.398 ( -3.206 -4.929 -2.537) 6.404 14.483 ( -14.124 -13.279 1.988) 19.488 17.626 ( 2.480 3.849 -0.964) 4.679 19.894 ( -4.563 1.477 4.450) 6.543 20.348 ( 6.670 1.245 -5.667) 8.840======================= Grid point 566 (104/213) =======================q-point: ( 0.44 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.947 ( 0.008 8.551 -5.022) 9.917 4.679 ( 3.574 9.231 -14.762) 17.773 5.277 ( -0.023 -2.485 6.711) 7.157 5.861 ( -6.937 4.363 5.822) 10.052 6.275 ( 3.788 7.164 -7.135) 10.797 7.186 ( 1.608 -0.847 -2.035) 2.728 7.546 ( -2.369 1.102 4.241) 4.982 8.394 ( 2.725 2.283 -4.338) 5.608 9.238 ( 5.490 -4.160 10.620) 12.658 12.871 ( -5.370 -6.746 2.218) 8.903 13.341 ( -0.490 -2.306 -3.927) 4.580 14.214 ( -3.212 -7.050 4.098) 8.764 17.692 ( 0.571 3.475 -0.791) 3.609 19.827 ( -3.937 0.186 3.775) 5.458 20.470 ( 6.036 1.300 -5.193) 8.068======================= Grid point 567 (105/213) =======================q-point: (-0.50 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.954 ( -6.600 3.761 -5.528) 9.395 4.691 ( -8.239 -0.285 -13.387) 15.722 5.297 ( 3.617 1.570 5.772) 6.991 5.742 ( -10.759 4.169 3.240) 11.984 6.361 ( -0.991 4.826 -5.114) 7.101 7.164 ( -2.003 -2.866 -1.613) 3.851 7.492 ( -4.584 0.558 4.237) 6.267 8.363 ( -6.003 -3.472 -4.180) 8.097 9.158 ( -6.254 -9.751 10.610) 15.709 12.862 ( 7.709 0.848 2.210) 8.065 13.308 ( -0.352 -1.926 -3.494) 4.005 14.261 ( 11.353 0.922 3.586) 11.942 17.710 ( -1.789 2.158 -0.792) 2.913 19.763 ( -3.622 0.024 3.470) 5.016 20.585 ( 6.005 0.757 -4.765) 7.703======================= Grid point 568 (106/213) =======================q-point: (-0.44 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.790 ( -14.225 -0.209 -2.601) 14.462 4.421 ( -17.615 -6.123 -6.074) 19.613 5.366 ( 1.366 -3.224 0.335) 3.517 5.624 ( -8.365 9.833 -4.227) 13.584 6.339 ( -5.482 2.420 -3.573) 6.977 7.057 ( -6.172 -4.377 -1.371) 7.690 7.408 ( -5.149 0.513 2.751) 5.860 8.115 ( -15.065 -8.461 -3.075) 17.550 8.851 ( -15.350 -12.364 10.973) 22.558 13.136 ( 18.045 7.138 2.268) 19.537 13.332 ( 4.888 0.764 -2.154) 5.396 14.569 ( 19.019 4.857 1.445) 19.682 17.676 ( -3.362 0.405 -0.957) 3.519 19.697 ( -4.479 0.503 3.246) 5.554 20.690 ( 5.813 -0.772 -4.188) 7.206======================= Grid point 569 (107/213) =======================q-point: (-0.38 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.467 ( -20.626 -2.818 2.992) 21.032 3.993 ( -23.178 -7.329 -0.730) 24.320 5.251 ( -8.234 -3.331 -2.732) 9.293 5.623 ( -4.601 4.263 -15.146) 16.394 6.230 ( -8.317 0.247 -2.432) 8.669 6.851 ( -11.987 -5.766 -0.466) 13.310 7.353 ( -1.749 2.263 0.818) 2.975 7.715 ( -19.142 -8.436 1.120) 20.949 8.402 ( -21.189 -12.648 9.409) 26.410 13.497 ( 13.505 3.871 -0.021) 14.048 13.602 ( 21.986 10.885 1.789) 24.598 14.976 ( 20.929 5.560 -1.138) 21.685 17.612 ( -3.257 -0.981 -1.273) 3.632 19.607 ( -7.052 1.007 3.334) 7.866 20.762 ( 4.505 -3.359 -4.107) 6.960======================= Grid point 570 (108/213) =======================q-point: (-0.31 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.041 ( -23.978 -3.471 9.653) 26.080 3.485 ( -26.877 -6.587 4.304) 28.005 5.062 ( -10.306 -1.515 -6.725) 12.399 5.420 ( -18.238 -8.438 -20.866) 28.969 6.070 ( -8.652 -1.654 -0.832) 8.848 6.533 ( -17.299 -6.007 -0.609) 18.322 7.334 ( -13.661 -3.457 5.972) 15.305 7.435 ( 2.955 6.360 0.948) 7.077 7.889 ( -22.563 -11.034 4.023) 25.437 13.852 ( 21.363 7.024 2.180) 22.594 14.102 ( 21.430 10.749 2.490) 24.103 15.388 ( 20.065 5.048 -4.384) 21.149 17.557 ( -1.368 -1.487 -1.725) 2.657 19.459 ( -11.716 1.142 3.685) 12.334 20.764 ( 1.197 -6.933 -5.360) 8.844======================= Grid point 571 (109/213) =======================q-point: (-0.25 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.588 ( -24.000 -2.420 16.443) 29.193 2.937 ( -29.307 -4.629 10.490) 31.471 4.794 ( -25.393 -14.637 -11.735) 31.571 4.918 ( -16.795 -1.460 -10.483) 19.852 5.913 ( -7.365 -1.826 0.429) 7.600 6.121 ( -23.246 -6.659 -4.300) 24.561 7.077 ( -16.624 0.121 9.965) 19.383 7.358 ( -13.719 -5.886 -8.333) 17.096 7.754 ( 13.009 8.540 3.616) 15.976 14.375 ( 29.062 8.855 6.387) 31.045 14.531 ( 16.584 8.182 3.201) 18.767 15.771 ( 18.485 4.731 -8.419) 20.856 17.542 ( 1.456 -1.446 -2.272) 3.061 19.207 ( -19.081 1.131 3.344) 19.405 20.646 ( -4.724 -11.361 -8.480) 14.943======================= Grid point 572 (110/213) =======================q-point: (-0.19 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.176 ( -21.221 -0.498 22.977) 31.282 2.392 ( -29.100 -1.296 18.563) 34.541 4.053 ( -36.551 -13.407 4.322) 39.171 4.733 ( -8.581 -0.111 -11.689) 14.501 5.574 ( -28.577 -6.440 -5.631) 29.830 5.806 ( -5.889 0.077 1.105) 5.992 6.676 ( -24.808 -2.669 1.513) 24.997 7.247 ( 0.268 2.192 -15.932) 16.085 8.183 ( 25.075 9.534 12.098) 29.428 14.829 ( 10.848 4.867 4.822) 12.830 15.007 ( 31.508 7.060 10.342) 33.905 16.145 ( 19.485 5.915 -11.988) 23.630 17.573 ( 3.626 -1.812 -2.784) 4.918 18.800 ( -29.985 2.156 0.052) 30.062 20.355 ( -13.501 -15.647 -12.523) 24.165======================= Grid point 577 (111/213) =======================q-point: ( 0.12 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.601 ( 14.918 20.920 19.739) 32.401 2.939 ( 18.985 23.943 10.138) 32.194 4.539 ( 8.426 30.193 -9.720) 32.819 4.934 ( 8.047 11.494 -10.341) 17.430 5.886 ( 3.201 6.871 0.427) 7.592 6.054 ( 12.765 21.558 -3.665) 25.321 7.135 ( 17.175 20.270 7.533) 27.615 7.308 ( 3.720 3.339 -8.944) 10.246 7.924 ( -0.451 -15.690 3.439) 16.068 14.486 ( -13.828 -27.768 7.499) 31.914 14.640 ( -6.490 -15.184 3.089) 16.799 15.835 ( -8.913 -18.868 -9.080) 22.758 17.503 ( -2.684 -0.415 -2.694) 3.826 19.316 ( 18.733 14.197 2.976) 23.692 20.362 ( -10.316 13.075 -8.756) 18.816======================= Grid point 578 (112/213) =======================q-point: ( 0.19 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.086 ( 14.867 22.761 16.451) 31.776 3.489 ( 18.215 19.871 4.367) 27.308 4.914 ( 7.073 16.608 -15.324) 23.679 5.244 ( 10.598 17.334 -9.757) 22.539 5.993 ( 1.673 6.887 0.308) 7.094 6.482 ( 13.754 15.670 -2.689) 21.023 7.409 ( 3.562 2.732 -2.393) 5.087 7.646 ( 16.215 18.518 7.317) 25.679 7.890 ( 11.051 -5.019 1.326) 12.209 13.997 ( -13.091 -21.597 3.571) 25.506 14.299 ( -13.735 -17.750 2.394) 22.571 15.456 ( -12.543 -19.350 -5.176) 23.634 17.483 ( -0.231 1.909 -2.288) 2.989 19.721 ( 15.182 7.605 3.943) 17.432 20.282 ( -10.405 7.725 -6.162) 14.350======================= Grid point 579 (113/213) =======================q-point: ( 0.25 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.544 ( 10.474 22.896 12.845) 28.265 3.967 ( 16.012 16.503 -0.075) 22.994 5.125 ( 5.134 5.320 -11.337) 13.535 5.619 ( 9.934 20.083 -9.210) 24.225 6.082 ( 0.246 7.287 -0.051) 7.291 6.823 ( 11.013 8.524 -2.338) 14.121 7.484 ( 2.744 2.480 -0.922) 3.812 7.951 ( 7.611 9.768 -3.823) 12.960 8.274 ( 24.932 6.216 12.469) 28.561 13.617 ( -9.262 -14.740 1.089) 17.442 13.825 ( -18.598 -18.997 1.699) 26.639 15.020 ( -14.808 -19.303 -1.573) 24.380 17.532 ( 2.158 4.112 -1.706) 4.948 20.001 ( 9.452 5.362 5.064) 11.988 20.172 ( -7.467 2.573 -6.262) 10.079======================= Grid point 580 (114/213) =======================q-point: ( 0.31 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.885 ( 4.076 19.397 7.867) 21.325 4.384 ( 13.115 16.010 -2.625) 20.862 5.215 ( 3.185 -1.301 -4.716) 5.838 5.954 ( 4.312 19.025 -5.010) 20.141 6.151 ( 0.306 7.034 -2.582) 7.500 7.032 ( 6.935 2.501 -2.212) 7.697 7.557 ( 1.782 3.447 1.024) 4.014 8.181 ( 7.779 8.548 -4.145) 12.279 8.729 ( 21.478 1.474 11.194) 24.265 13.305 ( -16.784 -17.511 2.219) 24.357 13.396 ( -4.642 -8.361 -1.227) 9.642 14.574 ( -14.247 -17.857 1.361) 22.884 17.628 ( 2.786 5.523 -1.214) 6.304 20.032 ( -8.238 3.730 3.052) 9.544 20.219 ( 8.905 0.165 -4.335) 9.905======================= Grid point 581 (115/213) =======================q-point: ( 0.38 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.078 ( -1.179 14.453 3.374) 14.888 4.719 ( 6.404 14.546 -5.829) 16.928 5.224 ( 1.910 -4.222 2.596) 5.311 6.066 ( -7.393 11.254 2.095) 13.627 6.302 ( 4.227 11.836 -8.232) 15.024 7.128 ( 3.661 -1.202 -1.883) 4.289 7.600 ( -1.056 3.486 3.518) 5.064 8.363 ( 4.577 4.752 -4.150) 7.795 9.019 ( 13.548 -5.496 9.100) 17.221 12.904 ( -9.713 -13.115 1.708) 16.409 13.313 ( 0.302 -3.291 -1.926) 3.825 14.207 ( -8.014 -13.923 3.622) 16.468 17.724 ( 1.302 5.693 -0.942) 5.916 19.927 ( -6.560 1.693 2.460) 7.207 20.362 ( 7.248 0.248 -3.956) 8.261======================= Grid point 582 (116/213) =======================q-point: ( 0.44 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.139 ( -6.246 10.540 1.476) 12.340 4.831 ( -5.539 4.029 -9.157) 11.436 5.246 ( 3.955 -0.049 8.206) 9.109 6.006 ( -10.858 10.361 0.451) 15.015 6.452 ( -0.601 10.581 -6.738) 12.558 7.142 ( 0.771 -3.460 -1.449) 3.830 7.588 ( -4.106 3.158 4.449) 6.829 8.410 ( -2.072 -0.815 -4.073) 4.642 9.080 ( 3.135 -11.044 8.175) 14.094 12.744 ( 2.881 -5.780 1.628) 6.661 13.293 ( -0.372 -2.366 -2.353) 3.357 14.078 ( 6.080 -6.416 4.481) 9.910 17.775 ( -1.531 4.452 -0.876) 4.789 19.844 ( -4.900 1.622 2.549) 5.756 20.478 ( 6.338 -0.670 -4.044) 7.548======================= Grid point 584 (117/213) =======================q-point: (-0.50 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.065 ( -12.966 7.411 2.871) 15.208 4.650 ( -13.840 -3.517 -5.813) 15.418 5.312 ( 2.412 -0.696 5.182) 5.758 5.922 ( -11.729 12.686 -3.773) 17.685 6.486 ( -5.791 7.449 -5.169) 10.758 7.089 ( -2.385 -4.336 -1.358) 5.131 7.526 ( -6.209 2.716 3.450) 7.604 8.265 ( -10.481 -5.867 -3.413) 12.487 8.921 ( -6.915 -12.885 8.532) 16.930 12.888 ( 15.402 1.685 1.738) 15.591 13.270 ( 1.499 -1.693 -1.643) 2.795 14.267 ( 17.775 -0.315 3.178) 18.060 17.757 ( -4.237 2.147 -0.966) 4.847 19.788 ( -4.165 2.749 2.139) 5.429 20.568 ( 5.899 -2.666 -3.439) 7.330======================= Grid point 585 (118/213) =======================q-point: (-0.44 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.834 ( -20.243 4.615 7.008) 21.913 4.313 ( -19.688 -4.406 -2.316) 20.307 5.297 ( -1.629 -3.434 -0.593) 3.847 5.846 ( -11.504 10.624 -9.551) 18.342 6.404 ( -9.629 3.034 -4.066) 10.883 6.968 ( -6.898 -4.073 -1.478) 8.146 7.445 ( -5.583 2.963 1.407) 6.476 7.958 ( -16.576 -5.701 -0.358) 17.533 8.601 ( -15.192 -11.775 8.646) 21.076 13.266 ( 20.470 5.103 2.228) 21.214 13.358 ( 11.150 2.204 -1.165) 11.425 14.632 ( 22.259 1.598 1.152) 22.346 17.680 ( -5.266 -0.239 -1.230) 5.413 19.745 ( -5.355 4.413 1.743) 7.154 20.625 ( 5.380 -5.728 -2.780) 8.336======================= Grid point 586 (119/213) =======================q-point: (-0.38 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.471 ( -25.242 2.868 11.928) 28.065 3.892 ( -24.328 -2.712 1.141) 24.505 5.197 ( -6.275 -2.627 -6.659) 9.519 5.674 ( -16.781 0.758 -16.612) 23.625 6.225 ( -10.779 -1.654 -2.105) 11.106 6.759 ( -13.148 -2.811 -1.087) 13.489 7.414 ( -1.800 2.638 0.294) 3.207 7.648 ( -15.240 3.827 3.903) 16.191 8.172 ( -21.192 -9.755 6.827) 24.308 13.565 ( 16.843 2.843 1.129) 17.118 13.796 ( 24.654 7.747 1.547) 25.889 15.045 ( 22.862 1.654 -1.498) 22.971 17.585 ( -4.023 -1.713 -1.685) 4.686 19.677 ( -8.801 5.910 2.040) 10.796 20.632 ( 3.831 -9.402 -3.114) 10.619======================= Grid point 587 (120/213) =======================q-point: (-0.31 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.038 ( -26.942 2.341 16.305) 31.578 3.424 ( -27.881 0.347 5.130) 28.351 5.011 ( -12.746 -4.950 -12.494) 18.522 5.269 ( -24.353 -4.350 -15.459) 29.172 6.035 ( -8.540 -1.969 0.118) 8.765 6.456 ( -19.468 -1.436 -2.348) 19.661 7.342 ( -8.948 3.546 4.536) 10.640 7.577 ( -10.783 5.556 5.058) 13.142 7.743 ( -10.077 -0.926 -0.910) 10.160 13.963 ( 24.868 3.772 3.500) 25.395 14.272 ( 21.583 5.519 2.341) 22.400 15.451 ( 21.798 1.510 -4.989) 22.413 17.519 ( -1.202 -2.114 -2.237) 3.304 19.545 ( -14.251 7.180 2.944) 16.227 20.557 ( 0.112 -13.059 -5.209) 14.060======================= Grid point 595 (121/213) =======================q-point: ( 0.19 0.19 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.542 ( 15.958 22.069 17.138) 32.178 3.884 ( 13.491 19.315 1.533) 23.610 5.139 ( 0.859 6.730 -11.121) 13.027 5.659 ( 10.273 21.591 -14.784) 28.112 6.161 ( 1.052 10.023 -0.192) 10.080 6.749 ( 8.260 10.752 -2.112) 13.722 7.453 ( 3.396 2.218 -0.120) 4.058 7.850 ( 15.568 1.732 1.572) 15.743 8.043 ( 10.056 19.557 7.956) 23.386 13.609 ( -7.978 -16.594 1.611) 18.483 13.887 ( -12.347 -23.020 1.490) 26.164 15.055 ( -12.441 -20.448 -1.580) 23.988 17.550 ( 0.962 4.715 -1.916) 5.179 19.832 ( 12.473 3.571 0.851) 13.002 20.403 ( -12.078 4.405 -2.134) 13.032======================= Grid point 596 (122/213) =======================q-point: ( 0.25 0.19 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.987 ( 8.886 20.673 15.660) 27.414 4.297 ( 14.584 15.854 1.531) 21.596 5.183 ( -0.076 1.133 -6.899) 6.992 6.043 ( 9.395 19.798 -12.918) 25.438 6.262 ( -2.175 11.663 -0.289) 11.868 6.947 ( 6.048 3.860 -2.221) 7.511 7.548 ( 3.704 4.055 0.273) 5.499 8.123 ( 10.411 6.844 -1.625) 12.564 8.411 ( 15.604 7.283 9.580) 19.706 13.353 ( -7.263 -13.816 2.092) 15.749 13.421 ( -12.630 -18.268 -0.455) 22.213 14.622 ( -13.385 -20.071 1.271) 24.158 17.641 ( 2.628 6.533 -1.447) 7.189 20.048 ( 10.196 -0.423 -3.083) 10.660 20.243 ( -10.656 4.298 1.740) 11.621======================= Grid point 597 (123/213) =======================q-point: ( 0.31 0.19 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.250 ( 0.407 16.866 9.742) 19.482 4.704 ( 13.301 14.564 6.419) 20.742 5.164 ( -0.737 -3.169 -2.573) 4.148 6.303 ( -3.068 8.905 -0.289) 9.423 6.377 ( 2.736 21.698 -11.607) 24.759 7.046 ( 4.033 -1.068 -1.792) 4.541 7.643 ( 1.391 5.023 2.675) 5.858 8.332 ( 5.733 6.049 -2.988) 8.854 8.700 ( 15.167 -4.083 7.230) 17.291 12.937 ( -12.105 -18.494 1.178) 22.134 13.273 ( -0.076 -3.741 -0.158) 3.745 14.212 ( -10.890 -17.912 3.343) 21.227 17.756 ( 2.297 6.914 -1.089) 7.367 20.072 ( -6.664 0.428 -1.751) 6.904 20.238 ( 6.165 1.556 0.172) 6.361======================= Grid point 598 (124/213) =======================q-point: ( 0.38 0.19 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.365 ( -4.706 14.219 7.087) 16.570 4.957 ( -2.090 7.014 2.333) 7.682 5.142 ( 6.091 -2.745 6.403) 9.254 6.297 ( -8.487 11.608 -1.063) 14.418 6.603 ( -0.630 17.833 -10.387) 20.647 7.073 ( 2.374 -4.167 -1.245) 4.955 7.687 ( -2.189 4.912 4.486) 7.004 8.426 ( 0.308 1.389 -3.668) 3.934 8.844 ( 10.101 -11.312 5.222) 16.039 12.650 ( -2.305 -11.694 0.798) 11.946 13.273 ( 0.920 -0.518 -0.220) 1.078 13.935 ( -1.142 -12.881 4.636) 13.738 17.842 ( -0.124 5.678 -0.948) 5.758 19.966 ( -6.546 2.441 0.938) 7.048 20.354 ( 6.594 -1.244 -2.570) 7.185======================= Grid point 599 (125/213) =======================q-point: (-0.56 0.19 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.373 ( -10.211 12.705 8.383) 18.329 4.826 ( -10.600 -3.384 -1.770) 11.267 5.253 ( 4.320 -0.413 9.911) 10.819 6.252 ( -10.636 12.622 -3.245) 16.822 6.698 ( -6.783 13.421 -8.860) 17.454 7.053 ( 0.926 -5.112 -1.066) 5.304 7.665 ( -5.427 4.159 4.332) 8.094 8.363 ( -6.223 -3.475 -3.298) 7.854 8.830 ( 2.425 -12.678 4.782) 13.765 12.645 ( 10.756 -3.941 0.812) 11.484 13.253 ( -1.540 -1.398 -0.091) 2.082 13.961 ( 13.855 -5.050 4.444) 15.402 17.855 ( -3.609 3.220 -0.964) 4.932 19.900 ( -4.801 4.114 0.960) 6.395 20.437 ( 5.581 -3.520 -2.519) 7.063======================= Grid point 600 (126/213) =======================q-point: (-0.50 0.19 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.245 ( -17.995 9.928 12.934) 24.283 4.570 ( -14.317 -3.851 -2.454) 15.028 5.270 ( 0.526 -3.239 4.518) 5.584 6.174 ( -12.328 10.719 -6.186) 17.468 6.628 ( -11.840 4.751 -7.648) 14.874 7.006 ( -1.714 -3.265 -1.410) 3.947 7.591 ( -7.010 3.402 2.499) 8.183 8.167 ( -11.778 -2.268 -0.939) 12.031 8.680 ( -6.348 -10.249 5.498) 13.250 12.924 ( 21.424 1.658 1.256) 21.525 13.246 ( 3.090 -0.599 -0.163) 3.152 14.251 ( 21.367 -1.191 3.171) 21.634 17.785 ( -6.298 0.547 -1.116) 6.420 19.878 ( -3.920 6.118 0.013) 7.267 20.475 ( 4.577 -6.545 -1.441) 8.116======================= Grid point 601 (127/213) =======================q-point: (-0.44 0.19 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.951 ( -24.167 5.611 16.256) 29.661 4.254 ( -19.282 -1.022 -0.850) 19.327 5.228 ( -1.473 -3.263 -3.770) 5.199 6.009 ( -17.022 5.098 -11.562) 21.200 6.402 ( -12.878 -4.246 -4.378) 14.249 6.916 ( -6.721 -0.595 -1.861) 6.999 7.509 ( -5.641 2.788 0.430) 6.307 7.956 ( -13.573 6.345 2.261) 15.153 8.408 ( -14.939 -6.615 6.568) 17.608 13.328 ( 15.195 1.732 2.028) 15.427 13.415 ( 21.964 2.358 -0.411) 22.094 14.642 ( 23.818 -0.411 1.233) 23.853 17.665 ( -6.611 -1.174 -1.456) 6.871 19.872 ( -5.437 7.984 -0.494) 9.672 20.464 ( 3.750 -10.023 -0.748) 10.727======================= Grid point 612 (128/213) =======================q-point: ( 0.25 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.366 ( 8.029 17.082 16.084) 24.798 4.568 ( 13.285 10.324 2.801) 17.057 5.197 ( -3.537 0.775 0.521) 3.658 6.317 ( 8.985 8.850 -5.115) 13.609 6.595 ( 1.279 18.762 -10.022) 21.309 6.986 ( 1.815 0.343 -1.667) 2.488 7.643 ( 4.563 5.102 2.187) 7.186 8.229 ( 11.226 4.290 0.529) 12.030 8.547 ( 1.542 5.597 4.033) 7.069 12.946 ( -11.660 -21.017 1.012) 24.056 13.247 ( -1.192 -3.531 0.413) 3.750 14.227 ( -12.138 -18.929 3.286) 22.725 17.780 ( 2.960 6.853 -1.165) 7.555 20.020 ( 7.635 -1.556 -2.886) 8.309 20.317 ( -8.381 2.594 1.326) 8.873======================= Grid point 613 (129/213) =======================q-point: ( 0.31 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.568 ( -1.462 14.850 8.283) 17.067 4.909 ( 15.042 4.555 13.203) 20.526 5.115 ( -6.049 -0.982 3.886) 7.256 6.483 ( 0.158 9.179 -0.657) 9.203 6.807 ( 0.317 18.261 -12.862) 22.338 7.002 ( 1.360 -1.790 -2.255) 3.184 7.749 ( 1.268 5.097 4.385) 6.842 8.413 ( 5.445 1.868 -1.730) 6.011 8.583 ( 4.252 -6.814 1.834) 8.239 12.595 ( -6.696 -14.681 0.174) 16.137 13.252 ( 2.104 1.694 1.478) 3.079 13.867 ( -7.862 -16.086 4.414) 18.440 17.887 ( 1.597 5.651 -0.982) 5.954 20.079 ( -1.321 0.886 -2.039) 2.585 20.257 ( 0.906 -0.097 0.354) 0.977======================= Grid point 614 (130/213) =======================q-point: ( 0.38 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.649 ( -5.514 13.918 8.165) 17.052 4.957 ( -8.790 -4.493 3.284) 10.403 5.141 ( 8.259 0.098 16.183) 18.170 6.521 ( -6.858 10.269 -1.124) 12.399 6.930 ( 1.985 2.544 -4.580) 5.602 7.007 ( -5.328 7.863 -9.340) 13.321 7.782 ( -2.777 4.047 5.213) 7.160 8.419 ( -3.660 -1.847 -3.004) 5.082 8.608 ( 8.246 -10.415 1.053) 13.326 12.456 ( 3.947 -7.052 -0.121) 8.082 13.294 ( -2.218 2.438 1.876) 3.792 13.703 ( 6.623 -9.819 4.769) 12.768 17.935 ( -1.539 3.267 -0.939) 3.731 20.034 ( -5.307 4.322 -0.124) 6.846 20.305 ( 5.217 -3.668 -1.542) 6.562======================= Grid point 616 (131/213) =======================q-point: (-0.56 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.633 ( -13.577 11.154 17.116) 24.530 4.736 ( -9.483 -3.639 -1.792) 10.314 5.210 ( 2.667 -3.842 10.240) 11.258 6.457 ( -9.965 6.705 -2.229) 12.216 6.903 ( -13.110 1.727 -11.733) 17.678 6.972 ( 1.582 0.173 -1.840) 2.433 7.737 ( -5.853 2.487 4.222) 7.633 8.318 ( -6.365 1.103 -1.155) 6.563 8.619 ( 2.688 -7.436 1.268) 8.008 12.592 ( 15.857 -1.270 0.186) 15.909 13.240 ( -2.799 0.064 1.505) 3.179 13.883 ( 18.333 -2.574 4.346) 19.016 17.895 ( -5.208 0.733 -0.993) 5.352 20.005 ( -3.712 5.881 -1.036) 7.031 20.339 ( 3.861 -5.867 -0.608) 7.050======================= Grid point 630 (132/213) =======================q-point: ( 0.31 0.31 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.835 ( -1.468 10.667 2.137) 10.978 4.912 ( 10.872 -1.863 7.895) 13.565 5.098 ( -5.459 -2.269 21.607) 22.401 6.660 ( 4.837 7.814 -0.416) 9.200 6.855 ( -3.529 -5.557 -0.700) 6.620 7.168 ( 4.430 8.875 -14.280) 17.387 7.828 ( 1.451 2.324 5.571) 6.208 8.413 ( 4.408 -0.554 -1.505) 4.690 8.475 ( -5.786 -3.327 -1.957) 6.955 12.384 ( -3.216 -5.629 -0.518) 6.503 13.340 ( 4.185 6.594 3.110) 8.406 13.581 ( -7.163 -11.687 4.399) 14.396 17.967 ( 1.090 2.056 -0.925) 2.505 20.118 ( 3.566 2.834 -1.082) 4.682 20.227 ( -3.524 -2.643 -0.597) 4.445======================= Grid point 813 (133/213) =======================q-point: ( 0.00 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 204Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.154 ( 0.000 -0.000 23.618) 23.618 2.154 ( 0.000 0.000 23.618) 23.618 3.665 ( 0.000 -0.000 47.161) 47.161 4.226 ( 0.000 0.000 -13.086) 13.086 4.226 ( 0.000 -0.000 -13.086) 13.086 5.736 ( 0.000 0.000 1.664) 1.664 5.736 ( 0.000 -0.000 1.664) 1.664 6.729 ( 0.000 0.000 -33.562) 33.562 10.473 ( 0.000 0.000 4.197) 4.197 15.220 ( 0.000 0.000 4.775) 4.775 15.220 ( 0.000 -0.000 4.775) 4.775 17.073 ( 0.000 0.000 0.048) 0.048 17.647 ( 0.000 0.000 -2.636) 2.636 17.647 ( 0.000 0.000 -2.636) 2.636 19.079 ( -0.000 0.000 0.790) 0.790======================= Grid point 814 (134/213) =======================q-point: ( 0.06 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.226 ( 5.810 3.354 22.237) 23.227 2.289 ( 11.437 6.603 26.153) 29.298 3.595 ( -1.144 -0.660 22.173) 22.212 4.244 ( 2.468 1.425 -12.179) 12.508 4.578 ( 23.893 13.794 2.058) 27.666 5.755 ( 1.158 0.669 1.092) 1.727 5.899 ( 14.073 8.125 0.947) 16.278 6.759 ( 2.967 1.713 -30.592) 30.783 9.876 ( -41.251 -23.816 9.092) 48.492 15.199 ( -2.580 -1.489 4.036) 5.016 15.529 ( 15.145 8.744 3.181) 17.775 17.092 ( -29.412 -16.981 -0.643) 33.968 17.476 ( 25.621 14.792 -6.713) 30.336 17.607 ( -2.754 -1.590 -2.090) 3.806 19.379 ( 17.760 10.254 -0.090) 20.507======================= Grid point 815 (135/213) =======================q-point: ( 0.12 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.415 ( 10.146 5.858 18.533) 21.925 2.647 ( 18.391 10.618 28.320) 35.398 3.696 ( 9.768 5.640 -3.305) 11.753 4.350 ( 6.826 3.941 -10.899) 13.450 5.190 ( 27.416 15.829 6.951) 32.411 5.790 ( 1.909 1.102 0.596) 2.284 6.342 ( 22.612 13.055 -0.785) 26.122 6.892 ( 9.236 5.332 -22.168) 24.600 8.942 ( -35.623 -20.567 8.042) 41.913 15.090 ( -7.119 -4.110 2.949) 8.733 15.580 ( -12.593 -7.271 11.092) 18.289 16.320 ( -28.671 -16.553 -13.395) 35.713 17.530 ( -3.577 -2.065 -1.355) 4.347 18.362 ( 41.398 23.901 -7.327) 48.361 19.726 ( 11.523 6.653 1.846) 13.433======================= Grid point 816 (136/213) =======================q-point: ( 0.19 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.681 ( 12.501 7.217 13.267) 19.605 3.092 ( 19.038 10.992 22.553) 31.494 4.028 ( 18.248 10.535 -15.802) 26.337 4.566 ( 11.779 6.801 -9.572) 16.632 5.805 ( 25.031 14.452 4.887) 29.314 5.844 ( 2.694 1.555 0.508) 3.152 6.850 ( 19.132 11.046 -5.487) 22.763 7.228 ( 20.096 11.602 -7.014) 24.241 8.284 ( -20.658 -11.927 1.072) 23.877 14.855 ( -13.398 -7.736 1.828) 15.579 15.005 ( -31.214 -18.021 8.538) 37.040 15.865 ( -14.364 -8.293 -12.507) 20.773 17.459 ( -2.173 -1.255 -0.566) 2.573 19.199 ( 29.292 16.912 -7.450) 34.635 19.925 ( 6.255 3.611 6.422) 9.665======================= Grid point 817 (137/213) =======================q-point: ( 0.25 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.980 ( 12.951 7.477 7.614) 16.781 3.503 ( 16.244 9.378 10.578) 21.534 4.496 ( 20.899 12.066 -13.535) 27.668 4.888 ( 15.656 9.039 -8.487) 19.971 5.912 ( 3.067 1.771 0.953) 3.667 6.336 ( 20.551 11.865 1.204) 23.761 7.220 ( 13.300 7.679 -5.335) 16.257 7.645 ( 7.517 4.340 -0.710) 8.708 8.099 ( 11.010 6.356 -2.195) 12.901 14.313 ( -27.034 -15.608 2.174) 31.292 14.469 ( -19.663 -11.352 1.105) 22.731 15.529 ( -15.420 -8.903 -6.186) 18.850 17.440 ( 0.588 0.340 -0.000) 0.679 19.703 ( 14.221 8.211 -10.748) 19.626 20.048 ( 5.122 2.957 13.117) 14.389======================= Grid point 818 (138/213) =======================q-point: ( 0.31 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.270 ( 11.828 6.829 2.479) 13.881 3.844 ( 13.180 7.610 1.270) 15.272 4.942 ( 16.684 9.632 -6.686) 20.392 5.272 ( 16.952 9.787 -7.667) 21.023 5.978 ( 2.503 1.445 1.832) 3.422 6.746 ( 14.505 8.374 -1.696) 16.834 7.431 ( 4.431 2.558 -1.736) 5.403 7.754 ( 8.746 5.049 -6.820) 12.186 8.592 ( 23.942 13.823 3.084) 27.817 13.781 ( -18.582 -10.728 -0.994) 21.480 13.967 ( -22.862 -13.199 0.935) 26.415 15.146 ( -17.322 -10.001 -1.766) 20.079 17.482 ( 2.846 1.643 0.219) 3.293 19.887 ( 3.199 1.847 -9.031) 9.757 20.179 ( 5.656 3.266 12.273) 13.903======================= Grid point 819 (139/213) =======================q-point: ( 0.38 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.517 ( 9.252 5.342 -1.717) 10.821 4.111 ( 9.729 5.617 -4.262) 12.015 5.249 ( 9.676 5.587 -0.873) 11.207 5.650 ( 15.211 8.782 -6.639) 18.777 6.018 ( 0.695 0.401 2.731) 2.846 6.999 ( 7.530 4.347 -2.958) 9.184 7.512 ( 3.500 2.021 -1.833) 4.438 8.017 ( 11.975 6.914 -4.455) 14.528 9.090 ( 18.119 10.461 4.193) 21.338 13.450 ( -20.731 -11.969 1.121) 23.964 13.453 ( -9.888 -5.709 -2.509) 11.690 14.747 ( -16.527 -9.542 1.354) 19.132 17.559 ( 3.513 2.028 0.166) 4.060 19.913 ( -0.206 -0.119 -3.187) 3.196 20.287 ( 3.740 2.159 5.545) 7.029======================= Grid point 820 (140/213) =======================q-point: ( 0.44 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.688 ( 5.305 3.063 -4.710) 7.727 4.292 ( 5.901 3.407 -8.433) 10.842 5.398 ( 3.503 2.022 3.620) 5.428 5.943 ( 7.018 4.052 1.044) 8.170 6.014 ( 1.403 0.810 -2.853) 3.281 7.115 ( 2.893 1.671 -3.252) 4.662 7.578 ( 1.666 0.962 0.432) 1.971 8.256 ( 7.752 4.476 -2.813) 9.383 9.403 ( 8.412 4.857 5.022) 10.935 13.053 ( -12.632 -7.293 1.410) 14.654 13.306 ( -3.390 -1.957 -3.225) 5.072 14.420 ( -10.541 -6.086 3.078) 12.555 17.632 ( 2.547 1.470 -0.086) 2.942 19.893 ( -1.435 -0.829 0.694) 1.797 20.365 ( 3.267 1.886 -0.018) 3.772======================= Grid point 821 (141/213) =======================q-point: (-0.50 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.755 ( 0.332 0.192 -6.115) 6.127 4.379 ( 1.280 0.739 -11.226) 11.323 5.427 ( -0.537 -0.310 6.000) 6.032 5.878 ( -6.805 -3.929 7.045) 10.554 6.162 ( 5.351 3.089 -7.021) 9.352 7.143 ( -0.431 -0.249 -2.930) 2.971 7.576 ( -1.886 -1.089 2.731) 3.493 8.343 ( -0.652 -0.376 -1.942) 2.083 9.469 ( -2.753 -1.590 7.008) 7.695 12.898 ( -0.295 -0.170 1.688) 1.722 13.262 ( -0.898 -0.518 -2.878) 3.059 14.306 ( 1.330 0.768 2.720) 3.124 17.669 ( 0.543 0.313 -0.512) 0.809 19.851 ( -2.128 -1.228 2.954) 3.842 20.448 ( 3.976 2.296 -4.048) 6.121======================= Grid point 823 (142/213) =======================q-point: (-0.44 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.701 ( -4.996 -2.884 -5.416) 7.913 4.333 ( -5.561 -3.211 -9.623) 11.569 5.396 ( -1.784 -1.030 2.626) 3.338 5.670 ( -10.873 -6.277 6.417) 14.099 6.224 ( 0.181 0.104 -5.553) 5.557 7.093 ( -4.033 -2.329 -1.953) 5.050 7.498 ( -4.524 -2.612 3.572) 6.328 8.219 ( -9.897 -5.714 -1.119) 11.483 9.285 ( -12.801 -7.390 9.807) 17.738 13.039 ( 12.002 6.929 1.955) 13.996 13.271 ( 2.269 1.310 -1.547) 3.043 14.470 ( 11.828 6.829 0.762) 13.680 17.657 ( -1.541 -0.890 -1.059) 2.071 19.794 ( -2.788 -1.610 4.198) 5.290 20.547 ( 4.329 2.499 -6.738) 8.390======================= Grid point 824 (143/213) =======================q-point: (-0.38 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.527 ( -9.782 -5.647 -2.232) 11.513 4.119 ( -12.621 -7.287 -2.784) 14.837 5.334 ( -4.507 -2.602 -7.558) 9.176 5.388 ( -13.060 -7.540 4.131) 15.635 6.183 ( -3.471 -2.004 -4.076) 5.716 6.951 ( -8.373 -4.834 -0.561) 9.684 7.393 ( -3.669 -2.118 3.022) 5.204 7.912 ( -15.665 -9.044 0.753) 18.104 8.894 ( -20.488 -11.828 11.915) 26.488 13.398 ( 9.201 5.312 -0.159) 10.625 13.420 ( 20.003 11.549 2.280) 23.209 14.803 ( 15.945 9.206 -1.098) 18.444 17.605 ( -2.706 -1.562 -1.642) 3.530 19.717 ( -4.055 -2.341 5.107) 6.929 20.636 ( 3.035 1.752 -8.714) 9.392======================= Grid point 825 (144/213) =======================q-point: (-0.31 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.259 ( -13.019 -7.517 3.130) 15.355 3.776 ( -16.321 -9.423 5.953) 19.764 5.081 ( -13.078 -7.551 0.059) 15.101 5.132 ( -13.839 -7.990 -18.821) 24.690 6.078 ( -5.227 -3.018 -2.481) 6.526 6.700 ( -13.313 -7.687 0.838) 15.396 7.374 ( 2.484 1.434 2.000) 3.497 7.539 ( -15.229 -8.792 2.678) 17.788 8.353 ( -25.650 -14.809 12.279) 32.063 13.712 ( 18.052 10.422 1.741) 20.917 13.920 ( 22.117 12.769 2.774) 25.688 15.175 ( 15.605 9.010 -2.765) 18.230 17.544 ( -2.316 -1.337 -2.195) 3.460 19.594 ( -6.895 -3.981 5.960) 9.945 20.669 ( -0.645 -0.373 -10.595) 10.621======================= Grid point 826 (145/213) =======================q-point: (-0.25 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.942 ( -13.935 -8.045 9.452) 18.662 3.386 ( -16.964 -9.794 16.198) 25.418 4.695 ( -22.893 -13.217 -24.908) 36.320 4.794 ( -11.481 -6.628 -4.779) 14.092 5.953 ( -5.281 -3.049 -0.895) 6.164 6.329 ( -18.798 -10.853 2.894) 21.898 7.188 ( -12.776 -7.376 -2.384) 14.944 7.505 ( -3.572 -2.063 4.329) 5.979 7.800 ( -10.980 -6.339 10.313) 16.343 14.239 ( 27.416 15.829 4.948) 32.041 14.407 ( 19.223 11.099 3.493) 22.470 15.511 ( 13.143 7.588 -4.997) 15.978 17.509 ( -0.485 -0.280 -2.688) 2.746 19.374 ( -12.804 -7.393 6.166) 16.019 20.587 ( -6.714 -3.876 -12.437) 14.656======================= Grid point 827 (146/213) =======================q-point: (-0.19 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.631 ( -12.481 -7.206 15.322) 21.035 2.999 ( -16.311 -9.417 27.339) 33.199 4.140 ( -23.180 -13.383 -22.678) 35.081 4.557 ( -8.930 -5.156 -9.059) 13.726 5.826 ( -24.592 -14.198 5.884) 28.999 5.843 ( -4.069 -2.349 0.502) 4.726 6.915 ( -15.982 -9.227 -2.224) 18.588 6.998 ( -20.371 -11.761 -3.706) 23.812 8.127 ( 25.662 14.816 8.058) 30.708 14.790 ( 13.628 7.868 4.295) 16.312 14.968 ( 34.387 19.853 10.697) 41.122 15.786 ( 11.121 6.421 -9.505) 15.976 17.524 ( 1.694 0.978 -3.046) 3.620 18.963 ( -23.533 -13.587 3.880) 27.450 20.348 ( -14.002 -8.084 -12.802) 20.623======================= Grid point 828 (147/213) =======================q-point: (-0.12 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.376 ( -9.295 -5.367 19.854) 22.570 2.629 ( -15.593 -9.003 31.759) 36.508 3.703 ( -12.893 -7.444 -7.278) 16.572 4.383 ( -6.056 -3.496 -11.934) 13.832 5.203 ( -28.402 -16.398 8.407) 33.856 5.769 ( -2.266 -1.308 1.498) 3.014 6.355 ( -23.251 -13.424 1.811) 26.908 6.810 ( -4.211 -2.431 -22.253) 22.778 8.876 ( 38.776 22.387 11.114) 46.134 15.039 ( 7.980 4.607 4.886) 10.430 15.624 ( 12.804 7.393 13.110) 19.761 16.187 ( 30.942 17.864 -11.322) 37.480 17.578 ( 2.650 1.530 -3.154) 4.395 18.261 ( -36.372 -20.999 -1.521) 42.026 19.945 ( -20.403 -11.780 -9.208) 25.295======================= Grid point 829 (148/213) =======================q-point: (-0.06 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.209 ( -4.947 -2.856 22.699) 23.407 2.301 ( -11.496 -6.637 26.535) 29.670 3.581 ( 1.904 1.099 20.855) 20.971 4.274 ( -3.355 -1.937 -13.180) 13.738 4.568 ( -24.525 -14.160 3.792) 28.572 5.737 ( -0.624 -0.360 1.891) 2.023 5.912 ( -14.141 -8.164 0.691) 16.343 6.747 ( -1.538 -0.888 -30.516) 30.567 9.865 ( 42.610 24.601 9.693) 50.148 15.172 ( 3.726 2.151 5.062) 6.644 15.550 ( -15.835 -9.142 2.672) 18.479 17.065 ( 35.471 20.479 0.165) 40.959 17.439 ( -26.463 -15.278 -4.545) 30.893 17.632 ( 1.698 0.980 -2.996) 3.581 19.429 ( -22.842 -13.188 -2.831) 26.527======================= Grid point 831 (149/213) =======================q-point: ( 0.06 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.354 ( 7.204 9.367 20.473) 23.639 2.527 ( 9.026 15.643 29.179) 34.316 3.632 ( 4.332 6.864 1.238) 8.211 4.336 ( 2.131 6.741 -12.030) 13.954 5.021 ( 15.757 27.803 7.636) 32.857 5.771 ( 1.992 1.548 1.129) 2.764 6.209 ( 11.813 21.461 0.535) 24.503 6.813 ( 4.927 3.781 -24.995) 25.755 9.150 ( -21.548 -41.375 10.374) 47.790 15.110 ( -1.681 -6.873 4.140) 8.198 15.650 ( -3.596 -2.830 8.531) 9.681 16.455 ( -16.448 -38.079 -8.378) 42.317 17.560 ( -3.229 -2.042 -2.415) 4.520 18.081 ( 25.822 38.440 -4.752) 46.550 19.730 ( 3.845 21.044 -3.538) 21.683======================= Grid point 832 (150/213) =======================q-point: ( 0.12 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.620 ( 9.115 14.279 16.492) 23.642 2.908 ( 16.025 14.906 26.014) 33.996 3.873 ( 11.674 12.797 -14.332) 22.482 4.497 ( 6.721 10.024 -10.579) 16.049 5.593 ( 19.442 22.557 6.438) 30.467 5.830 ( 2.209 3.312 0.499) 4.012 6.695 ( 16.407 21.159 -1.489) 26.817 7.024 ( 14.108 8.062 -13.758) 21.291 8.449 ( -18.471 -25.759 4.977) 32.086 14.952 ( -7.423 -9.557 2.710) 12.401 15.252 ( -22.443 -26.202 12.054) 36.545 15.954 ( -9.669 -16.411 -14.159) 23.734 17.482 ( -2.721 -2.206 -1.539) 3.826 18.913 ( 27.867 27.242 -4.070) 39.182 19.944 ( 0.896 13.504 -0.349) 13.538======================= Grid point 833 (151/213) =======================q-point: ( 0.19 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.941 ( 8.533 18.386 11.382) 23.247 3.335 ( 15.874 13.168 15.858) 26.016 4.274 ( 18.000 13.938 -16.827) 28.309 4.768 ( 11.109 12.771 -9.181) 19.256 5.897 ( 2.368 4.063 0.841) 4.777 6.136 ( 18.334 17.295 2.638) 25.342 7.105 ( 11.321 13.374 -6.561) 18.710 7.477 ( 20.369 13.046 1.083) 24.213 8.036 ( -4.710 -11.040 -1.908) 12.153 14.558 ( -23.885 -25.058 4.397) 34.896 14.652 ( -14.753 -12.660 1.861) 19.530 15.648 ( -10.796 -12.835 -7.960) 18.565 17.437 ( -0.523 -0.597 -0.695) 1.055 19.533 ( 18.663 14.851 -5.120) 24.394 20.051 ( -0.290 8.048 5.304) 9.643======================= Grid point 834 (152/213) =======================q-point: ( 0.25 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.270 ( 6.044 21.077 6.337) 22.824 3.711 ( 13.142 11.414 5.044) 18.123 4.729 ( 18.523 10.793 -10.564) 23.900 5.125 ( 13.838 14.220 -8.076) 21.423 5.976 ( 1.629 4.718 1.380) 5.179 6.580 ( 15.457 11.646 -0.629) 19.364 7.373 ( 6.740 6.224 -2.589) 9.533 7.703 ( 3.145 4.319 -4.854) 7.218 8.276 ( 25.293 9.754 2.167) 27.196 13.965 ( -18.627 -18.047 0.393) 25.938 14.203 ( -20.216 -15.150 1.100) 25.287 15.300 ( -13.865 -13.554 -3.331) 19.673 17.456 ( 2.024 1.491 -0.124) 2.517 19.858 ( 6.413 6.849 -9.876) 13.622 20.127 ( 2.831 4.358 12.285) 13.339======================= Grid point 835 (153/213) =======================q-point: ( 0.31 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.559 ( 2.413 21.279 2.318) 21.540 4.022 ( 9.959 10.437 -2.067) 14.573 5.095 ( 13.759 5.337 -3.586) 15.187 5.513 ( 13.710 13.960 -7.293) 20.882 6.040 ( 0.008 4.711 2.377) 5.277 6.894 ( 10.258 6.009 -2.476) 12.144 7.479 ( 3.096 2.779 -1.966) 4.602 7.904 ( 9.889 9.306 -5.378) 14.605 8.810 ( 23.777 7.547 4.099) 25.281 13.559 ( -11.432 -10.823 -1.629) 15.827 13.678 ( -21.158 -15.614 1.021) 26.315 14.906 ( -15.115 -13.691 0.122) 20.395 17.528 ( 3.228 3.128 0.105) 4.497 19.937 ( -0.919 2.793 -6.667) 7.286 20.232 ( 4.646 1.950 9.096) 10.399======================= Grid point 836 (154/213) =======================q-point: ( 0.38 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.770 ( -1.434 18.683 -0.322) 18.741 4.261 ( 5.571 9.930 -7.270) 13.509 5.314 ( 7.957 1.043 1.799) 8.224 5.858 ( 10.528 11.674 -5.725) 16.730 6.061 ( -2.695 3.808 2.748) 5.415 7.064 ( 5.174 2.066 -2.991) 6.324 7.565 ( 2.448 3.345 -0.635) 4.193 8.163 ( 9.097 7.202 -3.625) 12.156 9.214 ( 16.602 1.568 4.411) 17.249 13.200 ( -15.923 -12.939 1.175) 20.551 13.344 ( -4.704 -4.743 -2.586) 7.164 14.530 ( -12.286 -11.863 2.481) 17.258 17.617 ( 2.546 3.794 0.036) 4.569 19.923 ( -2.283 0.849 -1.638) 2.935 20.318 ( 3.808 0.998 2.870) 4.872======================= Grid point 837 (155/213) =======================q-point: ( 0.44 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.879 ( -5.405 14.731 -1.758) 15.789 4.407 ( 0.456 8.235 -11.280) 13.974 5.405 ( 2.815 -0.823 5.341) 6.093 5.986 ( -6.409 2.068 6.762) 9.544 6.125 ( 5.336 8.302 -7.862) 12.618 7.131 ( 1.673 -0.178 -2.887) 3.342 7.607 ( -1.042 2.068 1.836) 2.955 8.328 ( 3.350 2.444 -2.478) 4.830 9.401 ( 6.657 -5.029 5.459) 9.971 12.909 ( -5.071 -7.028 1.419) 8.782 13.272 ( -1.197 -1.364 -2.830) 3.362 14.290 ( -3.026 -6.737 3.258) 8.072 17.681 ( 0.446 3.327 -0.294) 3.369 19.883 ( -2.587 -0.162 1.607) 3.050 20.395 ( 4.060 1.073 -1.960) 4.635======================= Grid point 838 (156/213) =======================q-point: (-0.50 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.876 ( -9.890 10.991 -2.052) 14.927 4.429 ( -5.363 3.873 -11.657) 13.403 5.411 ( -0.716 -0.836 4.880) 5.003 5.836 ( -11.417 0.011 6.126) 12.956 6.248 ( 0.444 5.471 -6.252) 8.319 7.120 ( -1.611 -2.088 -2.259) 3.472 7.568 ( -4.714 0.428 3.344) 5.795 8.308 ( -5.435 -3.148 -1.621) 6.487 9.344 ( -4.001 -10.416 7.748) 13.585 12.902 ( 8.034 0.582 1.680) 8.228 13.253 ( 0.258 -0.411 -1.914) 1.974 14.318 ( 9.534 0.295 1.962) 9.738 17.693 ( -2.034 1.916 -0.805) 2.908 19.833 ( -2.844 -0.438 3.371) 4.432 20.483 ( 4.781 0.998 -5.167) 7.110======================= Grid point 839 (157/213) =======================q-point: (-0.44 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.756 ( -14.710 7.848 -0.609) 16.684 4.290 ( -11.992 -1.457 -6.633) 13.781 5.364 ( -3.384 -2.754 -0.762) 4.429 5.608 ( -14.530 0.695 2.933) 14.840 6.255 ( -4.188 2.773 -4.887) 7.008 7.029 ( -5.557 -3.912 -1.176) 6.897 7.467 ( -6.193 -0.405 3.224) 6.994 8.087 ( -13.275 -6.873 -0.096) 14.949 9.068 ( -13.497 -13.519 10.178) 21.646 13.180 ( 18.440 7.084 2.013) 19.857 13.302 ( 5.642 1.738 -0.750) 5.951 14.584 ( 16.868 4.386 0.059) 17.429 17.652 ( -3.680 0.122 -1.377) 3.931 19.774 ( -3.712 -0.115 4.355) 5.723 20.573 ( 4.732 -0.135 -7.225) 8.638======================= Grid point 840 (158/213) =======================q-point: (-0.38 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.528 ( -18.742 5.252 2.978) 19.690 4.001 ( -17.110 -4.423 0.998) 17.700 5.198 ( -9.760 -7.730 -4.718) 13.315 5.361 ( -15.834 1.103 -7.181) 17.421 6.171 ( -6.850 0.547 -3.378) 7.658 6.844 ( -10.474 -5.483 -0.038) 11.822 7.384 ( -2.452 1.133 2.266) 3.525 7.749 ( -16.709 -6.203 2.179) 17.955 8.619 ( -21.275 -14.728 11.347) 28.254 13.503 ( 14.286 4.947 0.709) 15.134 13.645 ( 23.185 10.630 2.231) 25.603 14.948 ( 18.520 5.166 -1.570) 19.291 17.579 ( -3.617 -1.288 -1.923) 4.294 19.694 ( -6.060 0.394 5.208) 8.000 20.630 ( 2.894 -2.627 -8.860) 9.684======================= Grid point 841 (159/213) =======================q-point: (-0.31 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.224 ( -20.716 3.384 8.027) 22.473 3.632 ( -19.337 -4.785 9.549) 22.091 4.893 ( -15.344 -10.828 -14.707) 23.853 5.036 ( -19.607 -2.081 -10.168) 22.185 6.044 ( -7.223 -0.706 -1.637) 7.439 6.551 ( -16.312 -6.689 1.377) 17.684 7.364 ( -9.861 -3.263 -1.133) 10.449 7.493 ( -0.550 5.457 4.359) 7.006 8.055 ( -25.652 -14.133 10.798) 31.215 13.904 ( 24.241 8.263 2.784) 25.762 14.157 ( 22.308 10.582 2.852) 24.854 15.308 ( 16.981 4.349 -3.400) 17.855 17.514 ( -1.746 -1.800 -2.402) 3.473 19.555 ( -11.038 0.527 5.914) 12.533 20.603 ( -1.342 -6.239 -10.465) 12.258======================= Grid point 842 (160/213) =======================q-point: (-0.25 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.894 ( -20.018 2.286 13.195) 24.084 3.247 ( -19.643 -3.923 19.778) 28.150 4.416 ( -23.313 -13.315 -23.946) 35.975 4.727 ( -14.335 -0.967 -7.690) 16.296 5.918 ( -6.233 -0.842 -0.033) 6.290 6.139 ( -22.925 -7.288 3.612) 24.325 7.109 ( -13.189 -0.429 -5.986) 14.490 7.339 ( -28.384 -9.746 6.387) 30.683 7.852 ( 16.932 7.097 5.879) 19.278 14.508 ( 34.054 10.197 6.316) 36.105 14.603 ( 17.730 8.096 3.740) 19.846 15.618 ( 14.184 3.397 -6.434) 15.941 17.491 ( 1.101 -1.640 -2.740) 3.378 19.292 ( -20.398 -0.136 5.199) 21.050 20.445 ( -7.697 -10.038 -11.348) 16.993======================= Grid point 843 (161/213) =======================q-point: (-0.19 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.590 ( -16.844 1.613 17.468) 24.320 2.874 ( -19.375 -2.862 28.623) 34.682 3.915 ( -19.716 -7.739 -17.587) 27.531 4.501 ( -10.571 -1.039 -10.646) 15.039 5.605 ( -29.258 -6.629 7.027) 30.812 5.825 ( -4.641 0.114 0.668) 4.690 6.725 ( -29.873 -6.601 3.379) 30.780 6.920 ( -9.333 1.636 -15.764) 18.392 8.384 ( 33.006 9.190 7.894) 35.159 14.919 ( 11.753 4.594 3.984) 13.233 15.249 ( 36.671 7.129 13.394) 39.685 15.895 ( 15.753 4.788 -12.776) 20.840 17.515 ( 3.354 -1.649 -2.780) 4.658 18.809 ( -35.197 -0.947 0.901) 35.221 20.138 ( -14.574 -11.699 -9.181) 20.822======================= Grid point 848 (162/213) =======================q-point: ( 0.12 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.958 ( 12.843 18.631 15.023) 27.161 3.231 ( 12.694 16.993 18.918) 28.422 4.221 ( 7.336 21.308 -21.048) 30.836 4.731 ( 8.745 13.145 -9.244) 18.295 5.904 ( 2.667 5.944 0.971) 6.587 6.063 ( 12.227 21.252 3.139) 24.718 7.103 ( 6.348 15.006 -7.568) 17.965 7.279 ( 19.158 21.100 3.737) 28.744 7.981 ( -5.943 -19.787 2.160) 20.772 14.627 ( -16.769 -31.748 5.758) 36.363 14.706 ( -7.739 -16.260 3.443) 18.334 15.661 ( -6.933 -14.097 -7.749) 17.517 17.454 ( -2.041 -0.399 -2.017) 2.897 19.367 ( 18.006 17.341 1.956) 25.075 20.218 ( -5.595 12.795 -5.413) 14.978======================= Grid point 849 (163/213) =======================q-point: ( 0.19 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.383 ( 10.489 24.437 12.139) 29.232 3.618 ( 12.600 14.964 8.530) 21.341 4.581 ( 11.679 15.992 -16.588) 25.832 5.061 ( 11.780 16.273 -8.277) 21.728 6.005 ( 1.919 6.652 0.810) 6.970 6.465 ( 12.486 14.818 0.280) 19.379 7.338 ( 5.802 8.491 -3.552) 10.880 7.716 ( 2.273 8.060 0.353) 8.382 7.939 ( 21.246 5.406 2.347) 22.049 14.054 ( -15.622 -23.892 1.963) 28.613 14.343 ( -14.426 -18.277 1.733) 23.349 15.361 ( -10.341 -15.610 -3.914) 19.129 17.448 ( 0.619 1.857 -1.147) 2.268 19.760 ( 12.608 7.690 -0.410) 14.774 20.220 ( -5.578 8.136 0.381) 9.872======================= Grid point 850 (164/213) =======================q-point: ( 0.25 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.780 ( 3.753 27.524 9.637) 29.403 3.969 ( 10.985 15.049 0.380) 18.636 4.914 ( 12.507 7.357 -8.366) 16.749 5.448 ( 12.382 17.625 -7.993) 22.974 6.100 ( 0.547 7.460 1.607) 7.651 6.781 ( 10.291 8.131 -1.841) 13.245 7.457 ( 3.044 3.272 -1.614) 4.751 7.866 ( 6.464 10.781 -4.596) 13.384 8.451 ( 24.475 7.291 5.074) 26.037 13.624 ( -10.969 -15.254 -0.327) 18.791 13.855 ( -18.850 -19.543 1.116) 27.175 14.996 ( -12.736 -16.522 -0.767) 20.875 17.510 ( 2.853 4.064 -0.453) 4.986 19.958 ( 4.061 2.907 -6.216) 7.974 20.215 ( -1.343 4.292 7.406) 8.664======================= Grid point 851 (165/213) =======================q-point: ( 0.31 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.041 ( -2.232 22.538 7.351) 23.811 4.304 ( 6.076 20.343 -5.413) 21.911 5.154 ( 10.580 0.700 -0.649) 10.623 5.819 ( 10.222 16.235 -7.711) 20.677 6.162 ( -2.170 7.215 2.728) 8.013 6.982 ( 6.707 2.795 -2.482) 7.678 7.557 ( 3.409 5.064 -0.994) 6.185 8.100 ( 7.543 9.594 -4.091) 12.872 8.886 ( 20.692 -0.110 4.423) 21.160 13.338 ( -17.457 -18.241 0.877) 25.264 13.370 ( -5.240 -7.602 -1.312) 9.326 14.606 ( -12.527 -15.960 1.733) 20.363 17.614 ( 3.137 5.471 -0.106) 6.308 19.984 ( -2.373 1.667 -5.328) 6.066 20.263 ( 2.985 1.240 6.204) 6.996======================= Grid point 852 (166/213) =======================q-point: ( 0.38 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.173 ( -5.961 18.538 6.291) 20.464 4.547 ( -1.855 19.386 -10.672) 22.207 5.307 ( 7.435 -0.989 5.074) 9.055 6.103 ( 3.018 11.839 -2.927) 12.563 6.170 ( -2.830 7.553 -0.598) 8.088 7.081 ( 3.603 -0.434 -2.413) 4.358 7.649 ( 0.567 5.049 1.185) 5.217 8.290 ( 4.936 5.068 -3.323) 7.815 9.151 ( 13.950 -7.614 4.057) 16.402 12.931 ( -9.409 -13.712 0.955) 16.658 13.274 ( -1.037 -2.016 -1.786) 2.886 14.278 ( -7.024 -12.943 3.251) 15.081 17.712 ( 1.313 5.564 -0.173) 5.720 19.942 ( -3.574 1.022 -0.992) 3.847 20.330 ( 3.951 0.214 0.887) 4.054======================= Grid point 853 (167/213) =======================q-point: ( 0.44 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.211 ( -10.030 16.710 6.045) 20.405 4.616 ( -8.099 11.484 -12.017) 18.491 5.395 ( 2.631 0.716 6.037) 6.624 6.055 ( -10.505 4.991 4.413) 12.439 6.313 ( 1.283 10.089 -7.311) 12.526 7.104 ( 0.850 -2.562 -1.978) 3.347 7.665 ( -3.822 3.644 2.990) 6.068 8.348 ( -1.448 -0.493 -2.262) 2.730 9.213 ( 5.204 -13.108 5.008) 14.966 12.773 ( 3.381 -6.406 1.114) 7.328 13.254 ( -0.804 -0.384 -1.442) 1.695 14.156 ( 5.172 -6.510 3.070) 8.863 17.760 ( -1.723 4.242 -0.583) 4.615 19.889 ( -3.478 0.857 1.805) 4.011 20.405 ( 4.588 -0.204 -2.966) 5.466======================= Grid point 855 (168/213) =======================q-point: (-0.50 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.155 ( -15.445 15.847 6.474) 23.056 4.507 ( -12.391 3.146 -8.348) 15.269 5.399 ( -2.653 -0.746 2.535) 3.744 5.891 ( -14.002 5.606 1.313) 15.140 6.374 ( -3.856 6.624 -6.077) 9.781 7.060 ( -2.294 -3.782 -1.294) 4.609 7.594 ( -7.222 2.030 3.268) 8.183 8.227 ( -9.137 -4.370 -0.646) 10.149 9.078 ( -4.097 -15.172 6.888) 17.158 12.921 ( 16.041 1.212 1.404) 16.148 13.247 ( 1.398 -0.141 -0.577) 1.519 14.316 ( 15.860 -0.458 1.552) 15.942 17.735 ( -4.524 1.935 -1.112) 5.045 19.841 ( -3.307 1.505 3.066) 4.754 20.481 ( 4.798 -1.407 -5.067) 7.119======================= Grid point 856 (169/213) =======================q-point: (-0.44 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.985 ( -21.388 14.121 8.031) 26.858 4.265 ( -16.101 -1.179 -2.750) 16.377 5.278 ( -7.447 -5.711 -2.298) 9.662 5.684 ( -16.798 5.645 -5.027) 18.420 6.318 ( -7.683 2.757 -4.479) 9.311 6.945 ( -6.506 -4.060 -0.680) 7.699 7.480 ( -6.859 1.544 2.121) 7.343 7.975 ( -14.252 -3.189 1.794) 14.714 8.776 ( -13.195 -14.458 8.381) 21.293 13.311 ( 20.206 5.038 2.224) 20.943 13.341 ( 12.371 2.758 -0.453) 12.682 14.645 ( 19.976 1.752 0.079) 20.053 17.651 ( -5.642 -0.402 -1.584) 5.874 19.800 ( -4.171 2.857 3.703) 6.267 20.533 ( 3.984 -3.887 -6.195) 8.328======================= Grid point 857 (170/213) =======================q-point: (-0.38 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.701 ( -25.157 10.628 10.582) 29.289 3.940 ( -19.107 -1.650 3.213) 19.446 5.036 ( -12.057 -8.575 -9.878) 17.789 5.392 ( -21.107 1.658 -9.465) 23.192 6.182 ( -8.753 -0.051 -2.236) 9.034 6.748 ( -11.946 -3.568 -0.159) 12.469 7.418 ( -2.156 1.542 0.345) 2.673 7.712 ( -14.396 3.432 2.890) 15.079 8.340 ( -21.364 -12.033 8.826) 26.059 13.588 ( 18.103 3.352 1.156) 18.447 13.832 ( 25.680 7.441 1.925) 26.805 15.015 ( 19.960 1.694 -1.474) 20.086 17.548 ( -4.473 -1.791 -1.952) 5.199 19.742 ( -7.158 4.418 4.373) 9.480 20.528 ( 1.518 -7.294 -7.032) 10.245======================= Grid point 858 (171/213) =======================q-point: (-0.31 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.341 ( -25.495 6.209 13.174) 29.362 3.583 ( -20.546 -0.180 10.260) 22.966 4.672 ( -19.310 -9.795 -19.641) 29.234 5.030 ( -20.120 0.949 -8.085) 21.704 6.032 ( -7.639 -0.872 -0.353) 7.697 6.454 ( -18.419 -2.401 1.060) 18.605 7.331 ( -10.435 -0.144 -2.724) 10.786 7.664 ( -0.465 10.933 2.171) 11.157 7.820 ( -23.027 -8.339 7.474) 25.605 14.029 ( 28.187 3.949 2.928) 28.612 14.323 ( 22.588 5.206 2.480) 23.312 15.360 ( 17.931 1.136 -3.758) 18.356 17.473 ( -1.647 -1.975 -2.148) 3.350 19.621 ( -13.332 5.769 4.538) 15.219 20.428 ( -2.922 -10.541 -7.373) 13.191======================= Grid point 866 (172/213) =======================q-point: ( 0.19 0.19 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.869 ( 16.428 22.497 14.622) 31.461 3.934 ( 11.116 16.562 3.229) 20.206 4.883 ( 2.533 13.700 -13.281) 19.248 5.420 ( 12.346 19.068 -8.936) 24.410 6.158 ( 2.240 8.440 -0.061) 8.732 6.719 ( 7.107 10.427 -1.008) 12.659 7.439 ( 2.678 3.029 -0.949) 4.153 7.838 ( 9.988 6.872 -1.165) 12.180 8.212 ( 12.648 16.957 7.061) 22.301 13.633 ( -9.040 -17.576 0.775) 19.779 13.918 ( -12.936 -23.710 1.475) 27.050 15.026 ( -10.683 -17.648 -1.194) 20.664 17.516 ( 1.578 4.910 -1.373) 5.337 19.858 ( 8.939 2.604 1.476) 9.427 20.356 ( -7.495 5.130 -2.286) 9.366======================= Grid point 867 (173/213) =======================q-point: ( 0.25 0.19 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.195 ( 4.754 14.969 3.931) 16.190 4.426 ( 13.728 27.234 11.334) 32.536 5.030 ( 3.573 4.984 -7.409) 9.618 5.815 ( 10.862 18.358 -9.588) 23.386 6.268 ( -0.180 9.071 0.811) 9.109 6.904 ( 5.698 4.252 -1.861) 7.349 7.544 ( 4.400 5.718 -0.632) 7.243 8.081 ( 7.376 9.715 -2.371) 12.426 8.563 ( 15.245 3.944 5.269) 16.605 13.373 ( -5.078 -9.456 -0.036) 10.733 13.424 ( -15.773 -22.888 0.734) 27.806 14.647 ( -11.859 -18.012 1.109) 21.594 17.619 ( 3.188 6.600 -0.685) 7.362 19.984 ( 4.053 0.134 -3.045) 5.071 20.291 ( -4.206 2.999 2.843) 5.897======================= Grid point 868 (174/213) =======================q-point: ( 0.31 0.19 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.380 ( 0.173 13.608 3.958) 14.173 4.855 ( -0.921 30.092 3.984) 30.368 5.134 ( 9.289 -2.247 2.995) 10.015 6.152 ( 7.353 16.699 -10.181) 20.894 6.322 ( -4.014 8.621 1.753) 9.670 7.007 ( 4.017 -0.384 -1.903) 4.461 7.681 ( 2.976 7.084 0.995) 7.748 8.270 ( 4.352 6.947 -3.285) 8.832 8.809 ( 14.685 -7.284 3.539) 16.770 12.955 ( -12.175 -19.274 0.565) 22.804 13.268 ( -0.770 -2.394 -0.426) 2.551 14.276 ( -9.791 -16.690 2.841) 19.558 17.741 ( 2.551 6.852 -0.342) 7.319 20.008 ( -1.523 1.005 -3.668) 4.097 20.280 ( 1.005 0.365 3.225) 3.398======================= Grid point 869 (175/213) =======================q-point: ( 0.38 0.19 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.482 ( -3.748 13.170 4.912) 14.548 4.935 ( -11.187 12.769 -3.939) 17.428 5.342 ( 7.243 7.880 11.791) 15.924 6.293 ( -8.684 8.891 0.529) 12.439 6.401 ( 2.647 13.835 -9.249) 16.851 7.042 ( 2.505 -3.494 -1.608) 4.591 7.763 ( -1.523 6.113 2.885) 6.929 8.359 ( 0.476 1.826 -3.002) 3.546 8.924 ( 11.051 -14.378 2.729) 18.338 12.663 ( -1.926 -12.532 0.427) 12.687 13.268 ( -0.043 1.424 -0.284) 1.453 14.020 ( -0.928 -12.567 3.550) 13.092 17.828 ( -0.189 5.535 -0.451) 5.556 19.971 ( -3.981 2.102 -0.429) 4.522 20.322 ( 3.914 -1.202 -0.525) 4.128======================= Grid point 870 (176/213) =======================q-point: (-0.56 0.19 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.515 ( -7.752 13.169 5.407) 16.209 4.798 ( -14.456 5.680 -0.451) 15.538 5.453 ( -2.331 4.307 8.638) 9.929 6.197 ( -12.453 9.108 -1.696) 15.521 6.518 ( -3.271 9.725 -8.923) 13.598 7.030 ( 0.920 -4.536 -1.039) 4.743 7.746 ( -6.276 4.153 3.499) 8.299 8.317 ( -4.993 -1.988 -1.266) 5.521 8.910 ( 4.996 -15.852 3.167) 16.920 12.659 ( 11.463 -4.655 0.574) 12.386 13.255 ( -2.210 0.480 0.275) 2.279 14.036 ( 12.693 -5.183 2.814) 13.996 17.837 ( -3.833 3.119 -0.824) 5.010 19.925 ( -3.902 2.831 1.459) 5.037 20.381 ( 4.545 -2.284 -2.884) 5.847======================= Grid point 871 (177/213) =======================q-point: (-0.50 0.19 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.460 ( -12.927 10.229 3.651) 16.884 4.562 ( -19.040 6.124 6.611) 21.065 5.355 ( -7.887 -4.275 2.600) 9.340 6.040 ( -15.898 7.967 -6.235) 18.844 6.482 ( -7.728 2.962 -6.575) 10.570 6.983 ( -2.011 -3.238 -0.768) 3.888 7.641 ( -8.902 2.453 2.449) 9.553 8.170 ( -9.830 -0.115 1.179) 9.901 8.780 ( -3.199 -13.188 4.321) 14.242 12.946 ( 22.427 1.202 0.949) 22.479 13.248 ( 2.185 0.236 0.357) 2.227 14.301 ( 19.652 -0.908 1.734) 19.749 17.761 ( -6.617 0.575 -1.161) 6.743 19.897 ( -3.212 3.916 1.790) 5.372 20.424 ( 3.835 -4.160 -3.469) 6.637======================= Grid point 872 (178/213) =======================q-point: (-0.44 0.19 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.239 ( -16.831 -1.508 0.598) 16.909 4.278 ( -25.804 13.527 14.674) 32.621 5.137 ( -9.146 -7.997 -5.916) 13.513 5.784 ( -20.404 3.410 -9.545) 22.783 6.334 ( -9.211 -1.469 -2.653) 9.697 6.887 ( -6.711 -1.246 -1.024) 6.902 7.517 ( -7.088 1.764 0.467) 7.319 7.996 ( -12.675 4.962 1.885) 13.742 8.537 ( -12.450 -7.668 5.756) 15.714 13.358 ( 10.999 1.195 0.840) 11.096 13.418 ( 26.998 2.754 0.716) 27.148 14.660 ( 21.392 -0.071 0.555) 21.400 17.636 ( -7.045 -0.983 -1.349) 7.240 19.886 ( -3.747 5.264 1.685) 6.677 20.423 ( 2.123 -6.774 -3.173) 7.776======================= Grid point 883 (179/213) =======================q-point: ( 0.25 0.25 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.474 ( 3.863 12.798 -0.197) 13.370 4.828 ( 21.391 9.311 17.078) 28.913 5.206 ( -3.859 14.800 0.188) 15.296 6.155 ( 11.525 14.698 -10.360) 21.358 6.459 ( -0.076 9.896 -3.527) 10.506 6.956 ( 1.509 0.995 -1.269) 2.208 7.680 ( 5.545 7.381 1.410) 9.339 8.233 ( 8.256 5.318 0.022) 9.821 8.618 ( 0.575 1.714 2.787) 3.323 12.962 ( -12.322 -21.846 0.566) 25.088 13.256 ( -0.763 -2.422 0.427) 2.575 14.284 ( -11.036 -17.719 2.271) 20.998 17.760 ( 3.314 6.943 -0.805) 7.735 19.982 ( 4.414 0.062 -1.095) 4.548 20.328 ( -5.029 0.625 0.025) 5.068======================= Grid point 884 (180/213) =======================q-point: ( 0.31 0.25 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.632 ( 0.355 11.517 1.033) 11.569 5.058 ( 2.960 -4.105 0.494) 5.085 5.404 ( 3.528 21.636 22.450) 31.377 6.460 ( 5.836 11.851 -5.076) 14.151 6.532 ( -3.580 13.943 -10.709) 17.942 6.966 ( 1.369 -3.642 -1.497) 4.169 7.825 ( 2.231 6.758 2.997) 7.722 8.371 ( 2.131 3.072 -2.327) 4.404 8.615 ( 5.648 -11.028 1.343) 12.463 12.596 ( -6.825 -15.454 -0.001) 16.894 13.277 ( 1.913 3.341 0.942) 3.963 13.947 ( -7.269 -15.767 3.293) 17.672 17.871 ( 1.720 5.604 -0.563) 5.889 20.038 ( 0.311 2.238 -1.889) 2.946 20.269 ( -0.708 -1.627 0.806) 1.949======================= Grid point 885 (181/213) =======================q-point: ( 0.38 0.25 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.719 ( -3.200 10.151 1.104) 10.701 4.994 ( -4.632 -2.431 0.999) 5.325 5.588 ( -3.104 10.972 25.005) 27.482 6.492 ( -9.327 10.432 -2.566) 14.227 6.682 ( -1.940 13.079 -15.254) 20.187 6.943 ( 2.421 -6.219 -1.056) 6.757 7.877 ( -3.081 4.629 3.893) 6.787 8.368 ( -2.723 -0.518 -1.998) 3.417 8.622 ( 9.199 -13.839 0.380) 16.622 12.453 ( 4.361 -7.699 -0.175) 8.850 13.328 ( -2.957 4.217 1.392) 5.335 13.787 ( 6.480 -10.174 3.353) 12.519 17.919 ( -1.621 3.224 -0.647) 3.666 20.031 ( -4.110 3.824 -0.109) 5.615 20.278 ( 3.982 -3.212 -1.113) 5.236======================= Grid point 887 (182/213) =======================q-point: (-0.56 0.25 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.684 ( -8.950 1.807 -2.054) 9.359 4.906 ( -7.283 7.580 9.002) 13.839 5.501 ( -12.254 -0.826 17.828) 21.649 6.384 ( -13.931 7.911 -6.317) 17.221 6.646 ( -9.071 0.819 -11.796) 14.903 6.950 ( 2.591 -2.127 -0.710) 3.427 7.815 ( -7.599 2.311 3.321) 8.609 8.309 ( -4.814 2.453 0.290) 5.411 8.636 ( 5.686 -9.891 0.390) 11.416 12.594 ( 16.662 -1.634 0.086) 16.742 13.269 ( -4.063 0.704 1.281) 4.317 13.957 ( 17.604 -2.450 2.861) 18.002 17.877 ( -5.376 0.821 -0.796) 5.496 19.996 ( -3.802 3.782 0.133) 5.364 20.317 ( 3.943 -3.700 -1.442) 5.597======================= Grid point 901 (183/213) =======================q-point: ( 0.31 0.31 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.830 ( 2.447 7.497 -0.498) 7.902 4.968 ( 0.207 -4.360 0.990) 4.476 5.692 ( 3.196 6.819 32.071) 32.943 6.650 ( 6.444 7.740 -0.895) 10.111 6.794 ( -0.307 7.866 -14.829) 16.789 6.869 ( -0.417 -4.807 -6.319) 7.950 7.928 ( 1.823 2.949 4.094) 5.365 8.389 ( 3.852 -1.436 -0.883) 4.205 8.438 ( -6.508 -4.220 -1.643) 7.928 12.373 ( -3.427 -5.975 -0.465) 6.904 13.395 ( 4.745 7.782 2.229) 9.383 13.659 ( -7.275 -12.126 3.108) 14.478 17.951 ( 1.124 2.063 -0.653) 2.438 20.100 ( 3.222 3.629 -0.684) 4.901 20.215 ( -3.167 -3.440 -0.535) 4.706======================= Grid point 1084 (184/213) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 111Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.407 ( 0.000 -0.000 0.000) 0.000 2.407 ( -0.000 -0.000 0.000) 0.000 4.078 ( -0.000 -0.000 0.000) 0.000 4.078 ( 0.000 0.000 0.000) 0.000 4.206 ( 0.000 0.000 0.000) 0.000 5.752 ( -0.000 0.000 0.000) 0.000 5.752 ( 0.000 -0.000 0.000) 0.000 6.322 ( 0.000 0.000 -0.000) 0.000 10.515 ( 0.000 0.000 0.000) 0.000 15.270 ( 0.000 -0.000 0.000) 0.000 15.270 ( 0.000 -0.000 0.000) 0.000 17.074 ( 0.000 0.000 0.000) 0.000 17.619 ( 0.000 0.000 0.000) 0.000 17.619 ( 0.000 -0.000 0.000) 0.000 19.087 ( 0.000 0.000 0.000) 0.000======================= Grid point 1086 (185/213) =======================q-point: ( 0.06 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.458 ( 4.368 2.522 -0.579) 5.077 2.586 ( 14.884 8.593 0.659) 17.199 3.724 ( -13.475 -7.780 -1.110) 15.599 4.116 ( 3.342 1.930 0.929) 3.969 4.715 ( 26.337 15.206 0.191) 30.412 5.760 ( 0.749 0.432 -0.485) 0.991 5.920 ( 14.101 8.141 0.558) 16.292 6.380 ( 5.185 2.993 -0.562) 6.013 9.959 ( -39.885 -23.028 -0.292) 46.056 15.233 ( -3.358 -1.938 -0.800) 3.959 15.574 ( 16.462 9.505 0.697) 19.022 17.074 ( -38.590 -22.280 -0.866) 44.569 17.402 ( 28.775 16.613 -0.852) 33.237 17.593 ( -2.136 -1.233 0.715) 2.568 19.392 ( 19.175 11.070 1.212) 22.174======================= Grid point 1088 (186/213) =======================q-point: ( 0.12 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.602 ( 7.796 4.501 -1.183) 9.080 3.056 ( 24.681 14.250 1.213) 28.525 3.512 ( -4.796 -2.769 -1.817) 5.828 4.238 ( 7.335 4.235 1.045) 8.534 5.331 ( 25.974 14.996 1.036) 30.010 5.790 ( 1.861 1.074 -0.563) 2.221 6.367 ( 22.458 12.966 2.964) 26.101 6.579 ( 13.107 7.567 -5.109) 15.974 9.002 ( -38.653 -22.317 -1.726) 44.666 15.105 ( -7.911 -4.567 -1.492) 9.256 15.769 ( 0.157 0.091 4.063) 4.067 16.085 ( -43.199 -24.941 -6.443) 50.296 17.530 ( -2.933 -1.693 1.394) 3.662 18.267 ( 39.803 22.980 -2.398) 46.023 19.804 ( 15.464 8.928 5.595) 18.713======================= Grid point 1090 (187/213) =======================q-point: ( 0.19 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.810 ( 9.937 5.737 -1.403) 11.559 3.494 ( 3.078 1.777 -6.197) 7.144 3.688 ( 28.734 16.590 6.363) 33.784 4.458 ( 11.617 6.707 -0.215) 13.416 5.848 ( 3.156 1.822 -0.019) 3.644 5.894 ( 22.280 12.864 1.199) 25.755 6.794 ( 15.512 8.956 1.875) 18.010 7.095 ( 28.394 16.393 -6.645) 33.454 8.251 ( -25.293 -14.603 -4.251) 29.514 14.854 ( -13.906 -8.029 -1.864) 16.165 15.104 ( -38.421 -22.182 -0.787) 44.372 15.694 ( -7.575 -4.373 -2.392) 9.068 17.473 ( -1.710 -0.987 1.871) 2.720 19.059 ( 26.913 15.538 -6.080) 31.665 20.109 ( 11.148 6.436 11.234) 17.085======================= Grid point 1092 (188/213) =======================q-point: ( 0.25 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.052 ( 10.698 6.176 -0.969) 12.391 3.633 ( 8.513 4.915 -3.406) 10.404 4.346 ( 27.003 15.590 5.025) 31.583 4.769 ( 14.956 8.635 -2.661) 17.474 5.933 ( 4.009 2.315 1.130) 4.766 6.359 ( 17.859 10.311 0.211) 20.623 7.157 ( 15.534 8.969 -0.591) 17.947 7.593 ( 2.483 1.434 -4.051) 4.963 7.995 ( 14.207 8.203 -8.282) 18.377 14.315 ( -29.330 -16.934 -2.146) 33.936 14.462 ( -19.722 -11.387 -1.771) 22.842 15.460 ( -12.300 -7.101 -0.370) 14.208 17.461 ( 0.725 0.419 1.979) 2.149 19.513 ( 13.238 7.643 -8.225) 17.358 20.323 ( 7.104 4.102 14.139) 16.346======================= Grid point 1094 (189/213) =======================q-point: ( 0.31 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.294 ( 9.956 5.748 -0.230) 11.498 3.860 ( 10.289 5.940 -1.334) 11.956 4.895 ( 19.671 11.357 4.066) 23.076 5.136 ( 16.246 9.380 -5.342) 19.505 6.026 ( 3.780 2.182 2.722) 5.144 6.719 ( 13.023 7.519 -1.122) 15.079 7.403 ( 2.179 1.258 -1.129) 2.758 7.623 ( 11.184 6.457 -5.992) 14.236 8.553 ( 25.330 14.624 -6.805) 30.030 13.750 ( -19.358 -11.176 -1.984) 22.441 13.963 ( -22.614 -13.056 -1.350) 26.147 15.137 ( -15.214 -8.784 0.859) 17.589 17.503 ( 2.714 1.567 1.750) 3.589 19.724 ( 5.917 3.416 -7.338) 10.027 20.433 ( 2.504 1.446 12.922) 13.241======================= Grid point 1096 (190/213) =======================q-point: ( 0.38 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.502 ( 7.717 4.455 0.269) 8.914 4.079 ( 8.104 4.679 0.735) 9.386 5.249 ( 11.118 6.419 1.496) 12.925 5.503 ( 15.008 8.665 -7.265) 18.791 6.097 ( 2.048 1.182 4.529) 5.110 6.956 ( 7.444 4.298 -1.257) 8.687 7.458 ( 4.005 2.312 -3.345) 5.707 7.945 ( 13.888 8.018 -2.710) 16.264 9.075 ( 19.109 11.033 -5.575) 22.759 13.412 ( -10.102 -5.833 -1.511) 11.763 13.453 ( -20.394 -11.774 -0.849) 23.564 14.776 ( -15.311 -8.840 1.557) 17.748 17.575 ( 3.202 1.849 1.300) 3.920 19.820 ( 2.824 1.630 -5.312) 6.233 20.450 ( -0.656 -0.379 9.658) 9.688======================= Grid point 1098 (191/213) =======================q-point: ( 0.44 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.642 ( 4.224 2.439 0.299) 4.887 4.220 ( 3.946 2.278 1.270) 4.730 5.432 ( 5.059 2.921 -0.334) 5.851 5.812 ( 11.329 6.541 -7.954) 15.310 6.108 ( -1.347 -0.778 6.235) 6.426 7.075 ( 3.132 1.808 -0.516) 3.653 7.558 ( 3.701 2.137 -2.299) 4.853 8.217 ( 8.816 5.090 -0.996) 10.228 9.420 ( 10.279 5.935 -3.340) 12.331 13.063 ( -12.315 -7.110 -0.400) 14.226 13.264 ( -3.187 -1.840 -0.930) 3.796 14.465 ( -10.555 -6.094 1.320) 12.259 17.639 ( 2.096 1.210 0.697) 2.519 19.867 ( 1.303 0.752 -2.896) 3.263 20.423 ( -1.295 -0.748 5.283) 5.491======================= Grid point 1100 (192/213) =======================q-point: (-0.50 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.692 ( 0.000 0.000 0.000) 0.000 4.265 ( 0.000 0.000 0.000) 0.000 5.490 ( 0.000 0.000 0.000) 0.000 6.001 ( -0.000 -0.000 0.000) 0.000 6.038 ( 0.000 0.000 0.000) 0.000 7.110 ( 0.000 0.000 0.000) 0.000 7.604 ( 0.000 0.000 0.000) 0.000 8.324 ( 0.000 0.000 0.000) 0.000 9.540 ( 0.000 0.000 -0.000) 0.000 12.915 ( 0.000 0.000 0.000) 0.000 13.233 ( 0.000 0.000 0.000) 0.000 14.334 ( 0.000 0.000 0.000) 0.000 17.664 ( 0.000 0.000 0.000) 0.000 19.882 ( 0.000 0.000 0.000) 0.000 20.406 ( 0.000 0.000 0.000) 0.000======================= Grid point 1120 (193/213) =======================q-point: ( 0.06 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 520Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.574 ( 5.014 8.684 0.000) 10.027 2.893 ( 12.300 21.304 0.000) 24.599 3.548 ( -4.148 -7.184 -0.000) 8.295 4.199 ( 3.765 6.521 0.000) 7.529 5.167 ( 15.278 26.462 0.000) 30.556 5.781 ( 1.003 1.736 0.000) 2.005 6.232 ( 12.885 22.317 0.000) 25.770 6.501 ( 5.284 9.152 -0.000) 10.567 9.250 ( -23.719 -41.082 0.000) 47.438 15.153 ( -3.588 -6.214 0.000) 7.175 15.753 ( 2.578 4.464 0.000) 5.155 16.354 ( -25.595 -44.332 0.000) 51.190 17.535 ( -1.649 -2.857 0.000) 3.299 18.034 ( 23.500 40.703 0.000) 46.999 19.700 ( 9.485 16.429 0.000) 18.971======================= Grid point 1122 (194/213) =======================q-point: ( 0.12 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.788 ( 6.101 13.733 -0.936) 15.056 3.412 ( 21.939 20.592 -3.185) 30.257 3.479 ( 0.699 0.543 3.271) 3.389 4.380 ( 7.503 9.862 0.190) 12.393 5.701 ( 17.967 20.377 0.745) 27.177 5.832 ( 2.003 3.156 -0.204) 3.744 6.704 ( 9.542 17.527 4.693) 20.500 6.819 ( 22.519 18.403 -6.858) 29.880 8.480 ( -23.156 -26.836 -1.738) 35.488 14.971 ( -8.980 -9.133 -0.976) 12.846 15.432 ( -31.256 -35.726 0.941) 47.478 15.736 ( -3.497 -5.480 -2.598) 7.001 17.476 ( -1.266 -2.942 0.956) 3.342 18.842 ( 23.845 30.628 -2.700) 38.910 19.997 ( 9.567 9.358 5.170) 14.346======================= Grid point 1124 (195/213) =======================q-point: ( 0.19 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.049 ( 5.371 17.874 -1.361) 18.713 3.567 ( 5.639 5.866 -3.381) 8.812 4.041 ( 26.276 18.139 4.604) 32.259 4.655 ( 10.895 12.738 -1.213) 16.806 5.911 ( 2.699 4.442 0.591) 5.232 6.181 ( 16.508 14.956 0.428) 22.280 7.033 ( 11.476 13.873 0.153) 18.005 7.450 ( 22.330 18.121 -3.830) 29.011 7.965 ( -10.068 -12.026 -5.096) 16.491 14.590 ( -25.962 -26.068 -1.438) 36.819 14.659 ( -16.968 -13.146 -1.408) 21.511 15.554 ( -8.319 -9.464 -0.744) 12.622 17.446 ( 0.466 -1.182 1.531) 1.989 19.407 ( 13.232 17.496 -6.484) 22.874 20.223 ( 8.423 4.516 10.754) 14.387======================= Grid point 1126 (196/213) =======================q-point: ( 0.25 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.322 ( 3.528 20.538 -1.339) 20.882 3.770 ( 8.570 8.776 -1.905) 12.413 4.641 ( 23.195 13.356 4.709) 27.177 5.003 ( 13.002 14.435 -3.398) 19.722 6.009 ( 2.742 5.254 1.855) 6.210 6.571 ( 13.667 10.218 -0.590) 17.075 7.346 ( 8.635 7.619 0.010) 11.516 7.595 ( -1.681 3.073 -5.737) 6.722 8.234 ( 26.404 13.067 -6.268) 30.120 13.951 ( -20.156 -18.357 -1.772) 27.320 14.201 ( -20.487 -14.764 -1.328) 25.288 15.269 ( -11.864 -11.824 0.299) 16.753 17.472 ( 2.471 1.061 1.662) 3.161 19.687 ( 5.143 8.812 -7.582) 12.712 20.374 ( 5.482 1.041 12.460) 13.653======================= Grid point 1128 (197/213) =======================q-point: ( 0.31 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.571 ( 0.528 21.520 -1.080) 21.553 4.010 ( 7.867 9.005 0.079) 11.958 5.085 ( 15.613 7.422 3.289) 17.598 5.377 ( 12.775 14.288 -5.506) 19.942 6.102 ( 1.437 5.376 3.564) 6.608 6.856 ( 9.650 5.826 -1.302) 11.347 7.433 ( 1.959 2.673 -2.584) 4.202 7.809 ( 11.751 10.789 -4.060) 16.461 8.795 ( 23.800 8.935 -5.476) 26.005 13.526 ( -12.136 -10.610 -1.533) 16.193 13.679 ( -21.027 -15.349 -0.976) 26.052 14.920 ( -13.555 -12.731 1.173) 18.633 17.544 ( 3.238 2.835 1.455) 4.543 19.806 ( 1.902 4.285 -6.234) 7.800 20.434 ( 1.737 -1.144 10.630) 10.831======================= Grid point 1130 (198/213) =======================q-point: ( 0.38 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.762 ( -3.397 20.883 -0.718) 21.170 4.200 ( 4.088 7.287 1.359) 8.465 5.344 ( 8.579 3.198 1.220) 9.237 5.716 ( 10.510 12.151 -7.248) 17.626 6.153 ( -1.585 4.255 5.351) 7.018 7.024 ( 5.220 2.413 -0.852) 5.813 7.529 ( 3.624 4.702 -2.789) 6.559 8.107 ( 10.665 7.612 -2.021) 13.257 9.215 ( 17.457 2.555 -4.142) 18.123 13.207 ( -15.632 -12.815 -0.561) 20.222 13.306 ( -5.013 -4.337 -1.162) 6.730 14.570 ( -11.593 -11.530 1.463) 16.416 17.627 ( 2.234 3.545 1.004) 4.309 19.859 ( 0.898 2.067 -4.146) 4.719 20.427 ( -0.400 -1.776 7.183) 7.410======================= Grid point 1132 (199/213) =======================q-point: ( 0.44 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.865 ( -7.925 19.013 -0.264) 20.600 4.294 ( -0.298 5.043 0.796) 5.114 5.462 ( 3.216 0.221 0.117) 3.226 5.973 ( 6.350 9.214 -7.555) 13.502 6.120 ( -5.903 1.777 6.759) 9.148 7.097 ( 1.833 0.292 -0.232) 1.871 7.614 ( 0.775 3.444 -1.124) 3.705 8.297 ( 4.436 2.688 -0.555) 5.216 9.440 ( 8.933 -4.026 -1.602) 9.928 12.921 ( -4.720 -6.994 -0.186) 8.440 13.238 ( -0.886 -0.642 -0.495) 1.200 14.331 ( -3.736 -7.110 0.721) 8.064 17.681 ( -0.060 3.020 0.362) 3.042 19.884 ( 0.184 0.916 -1.512) 1.778 20.402 ( -0.233 -1.222 2.596) 2.878======================= Grid point 1154 (200/213) =======================q-point: ( 0.12 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 522Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.120 ( 10.652 18.450 0.000) 21.305 3.548 ( 3.811 6.601 0.000) 7.622 3.878 ( 14.624 25.329 -0.000) 29.248 4.628 ( 8.458 14.650 0.000) 16.917 5.913 ( 2.798 4.846 0.000) 5.595 6.108 ( 11.279 19.535 0.000) 22.557 7.017 ( 8.644 14.972 0.000) 17.288 7.319 ( 16.386 28.381 0.000) 32.772 8.003 ( -11.222 -19.438 0.000) 22.445 14.682 ( -16.849 -29.183 0.000) 33.697 14.752 ( -12.157 -21.057 0.000) 24.314 15.575 ( -6.073 -10.518 0.000) 12.145 17.433 ( -0.600 -1.039 0.000) 1.200 19.387 ( 12.749 22.082 0.000) 25.499 20.163 ( 4.157 7.200 0.000) 8.314======================= Grid point 1156 (201/213) =======================q-point: ( 0.19 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.497 ( 6.576 25.751 -1.412) 26.615 3.733 ( 6.978 10.600 -1.136) 12.741 4.401 ( 19.666 17.349 2.973) 26.392 4.958 ( 10.870 17.171 -1.103) 20.352 6.021 ( 3.010 6.324 0.744) 7.043 6.470 ( 11.006 13.395 -0.204) 17.338 7.299 ( 7.307 10.800 -0.071) 13.040 7.699 ( -5.901 3.120 -1.597) 6.863 7.935 ( 22.108 13.910 -3.201) 26.316 14.067 ( -17.560 -24.409 -0.714) 30.077 14.356 ( -15.406 -17.974 -0.584) 23.680 15.320 ( -9.090 -13.688 0.006) 16.431 17.443 ( 1.794 1.239 0.737) 2.302 19.710 ( 5.212 11.883 -4.102) 13.609 20.290 ( 4.876 2.423 6.059) 8.146======================= Grid point 1158 (202/213) =======================q-point: ( 0.25 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.848 ( 0.526 30.802 -3.174) 30.970 3.980 ( 7.760 11.848 -0.103) 14.164 4.868 ( 17.965 8.982 4.477) 20.578 5.334 ( 11.311 17.967 -2.565) 21.385 6.138 ( 2.251 7.373 2.190) 8.014 6.754 ( 9.312 7.830 -0.851) 12.196 7.430 ( 1.988 3.130 -0.956) 3.829 7.779 ( 5.292 12.807 -4.041) 14.435 8.467 ( 22.906 9.567 -3.323) 25.045 13.610 ( -12.076 -15.005 -0.986) 19.286 13.860 ( -19.190 -19.290 -0.696) 27.218 14.994 ( -11.333 -15.379 0.549) 19.111 17.516 ( 3.535 3.588 1.075) 5.150 19.841 ( 0.577 6.115 -5.561) 8.286 20.374 ( 3.530 -0.759 8.336) 9.085======================= Grid point 1160 (203/213) =======================q-point: ( 0.31 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.120 ( -5.320 31.403 -2.913) 31.984 4.215 ( 5.006 11.482 0.083) 12.527 5.198 ( 12.510 4.230 4.519) 13.957 5.688 ( 9.319 16.157 -4.668) 19.227 6.232 ( -0.371 7.246 4.125) 8.346 6.947 ( 6.505 3.199 -0.944) 7.311 7.524 ( 3.453 6.316 -2.172) 7.519 8.026 ( 8.199 10.318 -3.328) 13.593 8.897 ( 19.950 1.019 -3.193) 20.230 13.340 ( -14.575 -15.513 -0.284) 21.287 13.347 ( -8.739 -9.666 -1.242) 13.090 14.635 ( -11.431 -15.390 1.070) 19.201 17.624 ( 3.298 5.123 1.041) 6.181 19.883 ( -0.514 3.328 -4.711) 5.791 20.398 ( 1.243 -2.189 7.210) 7.637======================= Grid point 1162 (204/213) =======================q-point: ( 0.38 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.290 ( -10.395 29.557 -0.889) 31.344 4.367 ( 0.220 9.472 -0.715) 9.501 5.392 ( 6.078 2.395 2.927) 7.158 5.974 ( 6.463 13.205 -6.544) 16.092 6.255 ( -4.809 5.597 5.861) 9.424 7.050 ( 3.683 0.080 -0.517) 3.720 7.644 ( 1.768 6.683 -1.586) 7.093 8.238 ( 6.337 5.300 -1.735) 8.441 9.170 ( 14.737 -6.987 -2.103) 16.445 12.938 ( -9.143 -13.798 -0.297) 16.555 13.249 ( -1.303 -1.185 -0.751) 1.915 14.322 ( -6.875 -12.934 1.010) 14.683 17.717 ( 1.019 5.235 0.655) 5.374 19.901 ( -0.543 2.160 -2.811) 3.586 20.385 ( 0.246 -2.266 4.248) 4.821======================= Grid point 1164 (205/213) =======================q-point: ( 0.44 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 520Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.349 ( -15.663 27.130 -0.000) 31.326 4.416 ( -3.923 6.794 0.000) 7.845 5.457 ( -0.024 0.042 0.000) 0.049 6.162 ( -3.058 5.296 0.000) 6.116 6.179 ( -4.534 7.853 -0.000) 9.068 7.082 ( 1.089 -1.886 0.000) 2.178 7.695 ( -2.635 4.564 0.000) 5.271 8.324 ( -0.091 0.158 -0.000) 0.182 9.264 ( 7.535 -13.050 0.000) 15.069 12.784 ( 3.790 -6.564 0.000) 7.580 13.239 ( -0.416 0.721 0.000) 0.833 14.187 ( 4.024 -6.970 0.000) 8.048 17.754 ( -2.254 3.904 0.000) 4.507 19.907 ( -0.937 1.623 0.000) 1.875 20.374 ( 0.946 -1.638 0.000) 1.892======================= Grid point 1190 (206/213) =======================q-point: ( 0.19 0.19 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 520Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.972 ( 7.740 13.407 0.000) 15.481 4.040 ( 15.190 26.309 0.000) 30.380 4.722 ( 8.364 14.487 0.000) 16.728 5.328 ( 11.020 19.087 0.000) 22.040 6.158 ( 4.083 7.072 0.000) 8.166 6.709 ( 5.951 10.308 0.000) 11.903 7.428 ( 2.220 3.846 0.000) 4.441 7.825 ( 5.830 10.098 0.000) 11.660 8.284 ( 10.217 17.697 0.000) 20.434 13.640 ( -10.202 -17.670 0.000) 20.403 13.935 ( -13.676 -23.688 0.000) 27.353 15.013 ( -9.617 -16.658 0.000) 19.235 17.502 ( 2.627 4.550 0.000) 5.253 19.875 ( 2.816 4.878 0.000) 5.633 20.330 ( 0.956 1.656 0.000) 1.912======================= Grid point 1192 (207/213) =======================q-point: ( 0.25 0.19 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.230 ( 6.623 12.575 0.797) 14.235 4.514 ( 1.973 34.421 -5.993) 34.994 5.000 ( 13.809 4.351 5.843) 15.612 5.698 ( 9.620 17.667 -1.387) 20.165 6.293 ( 2.449 7.609 1.694) 8.171 6.881 ( 5.063 4.710 -0.454) 6.930 7.529 ( 3.759 6.897 -0.773) 7.892 8.035 ( 4.594 11.870 -2.217) 12.920 8.607 ( 13.696 4.274 -0.879) 14.374 13.367 ( -5.798 -8.895 -0.361) 10.624 13.431 ( -16.109 -22.961 -0.257) 28.049 14.662 ( -10.725 -17.397 0.377) 20.441 17.617 ( 3.914 6.222 0.467) 7.365 19.929 ( -0.330 2.915 -2.580) 3.907 20.354 ( 1.258 -1.139 3.536) 3.922======================= Grid point 1194 (208/213) =======================q-point: ( 0.31 0.19 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.438 ( 3.107 11.224 2.423) 11.896 4.765 ( -8.035 27.632 -9.855) 30.417 5.300 ( 11.363 9.171 8.610) 16.951 6.004 ( 6.723 14.861 -3.651) 16.715 6.378 ( -1.469 7.029 4.036) 8.237 6.981 ( 3.830 0.055 -0.594) 3.876 7.679 ( 3.394 8.759 -1.155) 9.464 8.209 ( 3.933 7.711 -2.712) 9.071 8.834 ( 13.895 -7.039 -0.913) 15.603 12.958 ( -12.205 -19.412 -0.233) 22.932 13.257 ( -1.273 -1.574 -0.564) 2.102 14.312 ( -9.044 -16.497 0.703) 18.827 17.744 ( 2.767 6.482 0.568) 7.071 19.943 ( -1.050 2.870 -2.848) 4.178 20.350 ( 0.680 -2.626 3.795) 4.665======================= Grid point 1196 (209/213) =======================q-point: ( 0.38 0.19 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.552 ( -1.996 9.339 1.668) 9.694 4.840 ( -9.649 19.669 -4.593) 22.385 5.514 ( -0.919 13.195 3.611) 13.711 6.224 ( 3.097 10.738 -4.994) 12.241 6.374 ( -6.686 6.642 5.107) 10.719 7.022 ( 2.783 -3.000 -0.315) 4.105 7.788 ( -0.775 7.293 -0.507) 7.352 8.316 ( 1.984 2.525 -1.188) 3.424 8.947 ( 11.617 -14.692 -0.406) 18.734 12.666 ( -1.674 -12.777 -0.099) 12.887 13.262 ( -0.108 2.499 -0.347) 2.525 14.061 ( -1.223 -12.817 0.442) 12.882 17.826 ( -0.455 5.204 0.258) 5.230 19.953 ( -1.453 3.193 -1.292) 3.738 20.334 ( 1.002 -2.922 1.660) 3.507======================= Grid point 1224 (210/213) =======================q-point: ( 0.25 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 522Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.469 ( 6.260 10.843 0.000) 12.521 5.031 ( 1.225 2.122 -0.000) 2.450 5.203 ( 17.174 29.746 0.000) 34.347 6.023 ( 8.313 14.399 0.000) 16.627 6.429 ( 3.287 5.693 0.000) 6.574 6.943 ( 0.864 1.497 0.000) 1.728 7.694 ( 5.147 8.914 0.000) 10.293 8.233 ( 4.316 7.476 0.000) 8.632 8.647 ( 0.065 0.113 0.000) 0.131 12.968 ( -12.711 -22.016 0.000) 25.422 13.261 ( -1.043 -1.807 0.000) 2.087 14.308 ( -10.095 -17.486 0.000) 20.191 17.752 ( 3.889 6.735 0.000) 7.777 19.972 ( 1.021 1.769 0.000) 2.043 20.327 ( -0.938 -1.625 0.000) 1.876======================= Grid point 1226 (211/213) =======================q-point: ( 0.31 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.651 ( 2.362 9.871 1.246) 10.226 5.024 ( -2.246 1.164 -3.666) 4.454 5.726 ( 6.182 28.667 2.959) 29.475 6.265 ( 4.697 10.501 -2.180) 11.709 6.514 ( -0.778 6.688 2.645) 7.233 6.946 ( 1.080 -3.482 -0.389) 3.666 7.853 ( 2.474 7.942 -0.310) 8.324 8.330 ( 0.228 4.260 -1.714) 4.597 8.634 ( 5.996 -12.011 0.532) 13.435 12.596 ( -6.914 -15.694 -0.058) 17.150 13.285 ( 1.641 4.230 -0.227) 4.543 13.984 ( -6.788 -15.906 0.276) 17.296 17.867 ( 1.878 5.358 0.161) 5.680 20.008 ( -0.143 3.769 -1.081) 3.923 20.289 ( -0.149 -3.539 1.261) 3.760======================= Grid point 1228 (212/213) =======================q-point: ( 0.38 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 522Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.728 ( -4.464 7.731 0.000) 8.927 5.004 ( -0.062 0.108 0.000) 0.124 5.932 ( -13.164 22.800 0.000) 26.328 6.368 ( -2.245 3.888 0.000) 4.489 6.539 ( -5.141 8.904 0.000) 10.281 6.932 ( 3.243 -5.617 0.000) 6.486 7.917 ( -2.912 5.045 0.000) 5.825 8.348 ( -0.588 1.018 -0.000) 1.175 8.625 ( 8.964 -15.525 0.000) 17.927 12.451 ( 4.587 -7.944 0.000) 9.173 13.342 ( -2.950 5.109 0.000) 5.899 13.821 ( 6.070 -10.513 0.000) 12.140 17.912 ( -1.796 3.111 0.000) 3.593 20.030 ( -2.478 4.292 0.000) 4.956 20.266 ( 2.181 -3.777 0.000) 4.361======================= Grid point 1260 (213/213) =======================q-point: ( 0.31 0.31 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.43e-04 3.43e-04 1.65e-04 1.84e-05 1.84e-05 Number of triplets: 520Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.825 ( 4.040 6.997 0.000) 8.080 4.977 ( -2.425 -4.201 0.000) 4.851 6.202 ( 8.440 14.619 0.000) 16.881 6.405 ( 1.913 3.314 0.000) 3.827 6.656 ( 4.085 7.075 0.000) 8.170 6.846 ( -3.477 -6.023 0.000) 6.954 7.971 ( 1.869 3.237 0.000) 3.738 8.380 ( 0.199 0.345 0.000) 0.398 8.420 ( -3.721 -6.445 -0.000) 7.442 12.368 ( -3.532 -6.117 0.000) 7.063 13.418 ( 4.822 8.352 0.000) 9.644 13.691 ( -7.155 -12.393 0.000) 14.310 17.944 ( 1.176 2.038 0.000) 2.353 20.093 ( 2.438 4.223 0.000) 4.876 20.210 ( -2.343 -4.058 0.000) 4.685=================== 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 3/30720 10.0 1832.534 1832.534 714.570 -0.000 -0.000 -0.000 3/30720 20.0 915.000 915.000 1249.161 -0.000 -0.000 -0.000 3/30720 30.0 544.475 544.475 662.831 -0.000 -0.000 -0.000 3/30720 40.0 301.159 301.159 305.084 -0.000 -0.000 -0.000 3/30720 50.0 182.483 182.483 159.151 -0.000 -0.000 -0.000 3/30720 60.0 126.365 126.365 97.707 -0.000 -0.000 -0.000 3/30720 70.0 96.795 96.795 68.118 -0.000 -0.000 -0.000 3/30720 80.0 79.195 79.195 51.862 -0.000 -0.000 -0.000 3/30720 90.0 67.562 67.562 41.891 -0.000 -0.000 -0.000 3/30720 100.0 59.218 59.218 35.215 -0.000 -0.000 -0.000 3/30720 110.0 52.862 52.862 30.434 -0.000 -0.000 -0.000 3/30720 120.0 47.809 47.809 26.830 -0.000 -0.000 -0.000 3/30720 130.0 43.666 43.666 24.008 -0.000 -0.000 -0.000 3/30720 140.0 40.195 40.195 21.733 -0.000 -0.000 -0.000 3/30720 150.0 37.239 37.239 19.857 -0.000 -0.000 -0.000 3/30720 160.0 34.688 34.688 18.283 -0.000 -0.000 -0.000 3/30720 170.0 32.465 32.465 16.942 -0.000 -0.000 -0.000 3/30720 180.0 30.509 30.509 15.787 -0.000 -0.000 -0.000 3/30720 190.0 28.777 28.777 14.781 -0.000 -0.000 -0.000 3/30720 200.0 27.231 27.231 13.898 -0.000 -0.000 -0.000 3/30720 210.0 25.845 25.845 13.116 -0.000 -0.000 -0.000 3/30720 220.0 24.594 24.594 12.418 -0.000 -0.000 -0.000 3/30720 230.0 23.461 23.461 11.793 -0.000 -0.000 -0.000 3/30720 240.0 22.428 22.428 11.229 -0.000 -0.000 -0.000 3/30720 250.0 21.485 21.485 10.718 -0.000 -0.000 -0.000 3/30720 260.0 20.619 20.619 10.253 -0.000 -0.000 -0.000 3/30720 270.0 19.821 19.821 9.827 -0.000 -0.000 -0.000 3/30720 280.0 19.084 19.084 9.437 -0.000 -0.000 -0.000 3/30720 290.0 18.401 18.401 9.077 -0.000 -0.000 -0.000 3/30720 300.0 17.766 17.766 8.744 -0.000 -0.000 -0.000 3/30720 310.0 17.174 17.174 8.436 -0.000 -0.000 -0.000 3/30720 320.0 16.621 16.621 8.149 -0.000 -0.000 -0.000 3/30720 330.0 16.104 16.104 7.881 -0.000 -0.000 -0.000 3/30720 340.0 15.618 15.618 7.632 -0.000 -0.000 -0.000 3/30720 350.0 15.161 15.161 7.398 -0.000 -0.000 -0.000 3/30720 360.0 14.731 14.731 7.178 -0.000 -0.000 -0.000 3/30720 370.0 14.325 14.325 6.971 -0.000 -0.000 -0.000 3/30720 380.0 13.942 13.942 6.776 -0.000 -0.000 -0.000 3/30720 390.0 13.578 13.578 6.592 -0.000 -0.000 -0.000 3/30720 400.0 13.234 13.234 6.418 -0.000 -0.000 -0.000 3/30720 410.0 12.907 12.907 6.254 -0.000 -0.000 -0.000 3/30720 420.0 12.596 12.596 6.097 -0.000 -0.000 -0.000 3/30720 430.0 12.299 12.299 5.949 -0.000 -0.000 -0.000 3/30720 440.0 12.017 12.017 5.807 -0.000 -0.000 -0.000 3/30720 450.0 11.747 11.747 5.673 -0.000 -0.000 -0.000 3/30720 460.0 11.490 11.490 5.545 -0.000 -0.000 -0.000 3/30720 470.0 11.244 11.244 5.422 -0.000 -0.000 -0.000 3/30720 480.0 11.008 11.008 5.305 -0.000 -0.000 -0.000 3/30720 490.0 10.782 10.782 5.193 -0.000 -0.000 -0.000 3/30720 500.0 10.565 10.565 5.086 -0.000 -0.000 -0.000 3/30720 510.0 10.357 10.357 4.983 -0.000 -0.000 -0.000 3/30720 520.0 10.157 10.157 4.884 -0.000 -0.000 -0.000 3/30720 530.0 9.965 9.965 4.789 -0.000 -0.000 -0.000 3/30720 540.0 9.780 9.780 4.698 -0.000 -0.000 -0.000 3/30720 550.0 9.602 9.602 4.610 -0.000 -0.000 -0.000 3/30720 560.0 9.430 9.430 4.526 -0.000 -0.000 -0.000 3/30720 570.0 9.265 9.265 4.445 -0.000 -0.000 -0.000 3/30720 580.0 9.105 9.105 4.366 -0.000 -0.000 -0.000 3/30720 590.0 8.950 8.950 4.291 -0.000 -0.000 -0.000 3/30720 600.0 8.801 8.801 4.218 -0.000 -0.000 -0.000 3/30720 610.0 8.657 8.657 4.147 -0.000 -0.000 -0.000 3/30720 620.0 8.517 8.517 4.079 -0.000 -0.000 -0.000 3/30720 630.0 8.382 8.382 4.013 -0.000 -0.000 -0.000 3/30720 640.0 8.252 8.252 3.949 -0.000 -0.000 -0.000 3/30720 650.0 8.125 8.125 3.888 -0.000 -0.000 -0.000 3/30720 660.0 8.002 8.002 3.828 -0.000 -0.000 -0.000 3/30720 670.0 7.883 7.883 3.770 -0.000 -0.000 -0.000 3/30720 680.0 7.767 7.767 3.713 -0.000 -0.000 -0.000 3/30720 690.0 7.655 7.655 3.659 -0.000 -0.000 -0.000 3/30720 700.0 7.546 7.546 3.606 -0.000 -0.000 -0.000 3/30720 710.0 7.440 7.440 3.554 -0.000 -0.000 -0.000 3/30720 720.0 7.337 7.337 3.504 -0.000 -0.000 -0.000 3/30720 730.0 7.237 7.237 3.456 -0.000 -0.000 -0.000 3/30720 740.0 7.139 7.139 3.409 -0.000 -0.000 -0.000 3/30720 750.0 7.045 7.045 3.363 -0.000 -0.000 -0.000 3/30720 760.0 6.952 6.952 3.318 -0.000 -0.000 -0.000 3/30720 770.0 6.862 6.862 3.274 -0.000 -0.000 -0.000 3/30720 780.0 6.775 6.775 3.232 -0.000 -0.000 -0.000 3/30720 790.0 6.689 6.689 3.191 -0.000 -0.000 -0.000 3/30720 800.0 6.606 6.606 3.150 -0.000 -0.000 -0.000 3/30720 810.0 6.525 6.525 3.111 -0.000 -0.000 -0.000 3/30720 820.0 6.446 6.446 3.073 -0.000 -0.000 -0.000 3/30720 830.0 6.368 6.368 3.036 -0.000 -0.000 -0.000 3/30720 840.0 6.293 6.293 2.999 -0.000 -0.000 -0.000 3/30720 850.0 6.219 6.219 2.964 -0.000 -0.000 -0.000 3/30720 860.0 6.147 6.147 2.929 -0.000 -0.000 -0.000 3/30720 870.0 6.077 6.077 2.895 -0.000 -0.000 -0.000 3/30720 880.0 6.008 6.008 2.862 -0.000 -0.000 -0.000 3/30720 890.0 5.941 5.941 2.830 -0.000 -0.000 -0.000 3/30720 900.0 5.876 5.876 2.798 -0.000 -0.000 -0.000 3/30720 910.0 5.811 5.811 2.767 -0.000 -0.000 -0.000 3/30720 920.0 5.748 5.748 2.737 -0.000 -0.000 -0.000 3/30720 930.0 5.687 5.687 2.707 -0.000 -0.000 -0.000 3/30720 940.0 5.627 5.627 2.678 -0.000 -0.000 -0.000 3/30720 950.0 5.568 5.568 2.650 -0.000 -0.000 -0.000 3/30720 960.0 5.510 5.510 2.622 -0.000 -0.000 -0.000 3/30720 970.0 5.454 5.454 2.595 -0.000 -0.000 -0.000 3/30720 980.0 5.398 5.398 2.569 -0.000 -0.000 -0.000 3/30720 990.0 5.344 5.344 2.543 -0.000 -0.000 -0.000 3/30720 1000.0 5.291 5.291 2.517 -0.000 -0.000 -0.000 3/30720Thermal conductivity related properties were written into "kappa-m16168.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 10:55:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | 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