# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/387ddd6d-caf4-4794-831c-6fa3687675a3/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 KSmTe2 / R-3m (166) / materials id 9036](https://mdr.nims.go.jp/datasets/ada2a175-bc29-4fe4-8924-fb06681ea44d) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 23:10:33]-------------------------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 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3m (166)Number of symmetry operations in supercell: 324------------------------------ primitive cell ------------------------------Lattice vectors: a 2.249622229957481 1.298820000040915 8.128446389999992 b -2.249622229957476 1.298820000040915 8.128446389999992 c 0.000000000000002 -2.597640000081834 8.128446389999992Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 *2 Te 0.23773418049971 0.23773418049971 0.23773418049971 127.600 3 Te 0.76226581950029 0.76226581950029 0.76226581950029 127.600 *4 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360-------------------------------- unit cell ---------------------------------Lattice vectors: a 4.499244459914957 0.000000000000000 0.000000000000000 b -2.249622229957478 3.896460000122749 0.000000000000000 c 0.000000000000000 0.000000000000000 24.385339170000002Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.66666666666667 0.33333333333333 0.33333333333333 39.098 > 1 3 K 0.33333333333333 0.66666666666667 0.66666666666667 39.098 > 1 *4 Te 0.00000000000000 0.00000000000000 0.23773418049971 127.600 > 2 5 Te 0.66666666666667 0.33333333333333 0.09559915283362 127.600 > 3 6 Te 0.66666666666667 0.33333333333333 0.57106751383305 127.600 > 2 7 Te 0.33333333333333 0.66666666666667 0.42893248616695 127.600 > 3 8 Te 0.33333333333333 0.66666666666667 0.90440084716638 127.600 > 2 9 Te 0.00000000000000 0.00000000000000 0.76226581950029 127.600 > 3 *10 Sm 0.33333333333333 0.66666666666667 0.16666666666667 150.360 > 4 11 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 > 4 12 Sm 0.66666666666667 0.33333333333333 0.83333333333333 150.360 > 4-------------------------------- super cell --------------------------------Lattice vectors: a 13.497733379744870 0.000000000000000 0.000000000000000 b -6.748866689872434 11.689380000368248 0.000000000000000 c 0.000000000000000 0.000000000000000 24.385339170000002Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.33333333333333 0.00000000000000 0.00000000000000 39.098 > 1 3 K 0.66666666666667 0.00000000000000 0.00000000000000 39.098 > 1 4 K 0.00000000000000 0.33333333333333 0.00000000000000 39.098 > 1 5 K 0.33333333333333 0.33333333333333 0.00000000000000 39.098 > 1 6 K 0.66666666666667 0.33333333333333 0.00000000000000 39.098 > 1 7 K 0.00000000000000 0.66666666666667 0.00000000000000 39.098 > 1 8 K 0.33333333333333 0.66666666666667 0.00000000000000 39.098 > 1 9 K 0.66666666666667 0.66666666666667 0.00000000000000 39.098 > 1 10 K 0.22222222222222 0.11111111111111 0.33333333333333 39.098 > 1 11 K 0.55555555555556 0.11111111111111 0.33333333333333 39.098 > 1 12 K 0.88888888888889 0.11111111111111 0.33333333333333 39.098 > 1 13 K 0.22222222222222 0.44444444444444 0.33333333333333 39.098 > 1 14 K 0.55555555555556 0.44444444444444 0.33333333333333 39.098 > 1 15 K 0.88888888888889 0.44444444444444 0.33333333333333 39.098 > 1 16 K 0.22222222222222 0.77777777777778 0.33333333333333 39.098 > 1 17 K 0.55555555555556 0.77777777777778 0.33333333333333 39.098 > 1 18 K 0.88888888888889 0.77777777777778 0.33333333333333 39.098 > 1 19 K 0.11111111111111 0.22222222222222 0.66666666666667 39.098 > 1 20 K 0.44444444444444 0.22222222222222 0.66666666666667 39.098 > 1 21 K 0.77777777777778 0.22222222222222 0.66666666666667 39.098 > 1 22 K 0.11111111111111 0.55555555555556 0.66666666666667 39.098 > 1 23 K 0.44444444444444 0.55555555555556 0.66666666666667 39.098 > 1 24 K 0.77777777777778 0.55555555555556 0.66666666666667 39.098 > 1 25 K 0.11111111111111 0.88888888888889 0.66666666666667 39.098 > 1 26 K 0.44444444444444 0.88888888888889 0.66666666666667 39.098 > 1 27 K 0.77777777777778 0.88888888888889 0.66666666666667 39.098 > 1 *28 Te 0.00000000000000 0.00000000000000 0.23773418049971 127.600 > 2 29 Te 0.33333333333333 0.00000000000000 0.23773418049971 127.600 > 2 30 Te 0.66666666666667 0.00000000000000 0.23773418049971 127.600 > 2 31 Te 0.00000000000000 0.33333333333333 0.23773418049971 127.600 > 2 32 Te 0.33333333333333 0.33333333333333 0.23773418049971 127.600 > 2 33 Te 0.66666666666667 0.33333333333333 0.23773418049971 127.600 > 2 34 Te 0.00000000000000 0.66666666666667 0.23773418049971 127.600 > 2 35 Te 0.33333333333333 0.66666666666667 0.23773418049971 127.600 > 2 36 Te 0.66666666666667 0.66666666666667 0.23773418049971 127.600 > 2 37 Te 0.22222222222222 0.11111111111111 0.09559915283362 127.600 > 3 38 Te 0.55555555555556 0.11111111111111 0.09559915283362 127.600 > 3 39 Te 0.88888888888889 0.11111111111111 0.09559915283362 127.600 > 3 40 Te 0.22222222222222 0.44444444444444 0.09559915283362 127.600 > 3 41 Te 0.55555555555556 0.44444444444444 0.09559915283362 127.600 > 3 42 Te 0.88888888888889 0.44444444444444 0.09559915283362 127.600 > 3 43 Te 0.22222222222222 0.77777777777778 0.09559915283362 127.600 > 3 44 Te 0.55555555555556 0.77777777777778 0.09559915283362 127.600 > 3 45 Te 0.88888888888889 0.77777777777778 0.09559915283362 127.600 > 3 46 Te 0.22222222222222 0.11111111111111 0.57106751383305 127.600 > 2 47 Te 0.55555555555556 0.11111111111111 0.57106751383305 127.600 > 2 48 Te 0.88888888888889 0.11111111111111 0.57106751383305 127.600 > 2 49 Te 0.22222222222222 0.44444444444444 0.57106751383305 127.600 > 2 50 Te 0.55555555555556 0.44444444444444 0.57106751383305 127.600 > 2 51 Te 0.88888888888889 0.44444444444444 0.57106751383305 127.600 > 2 52 Te 0.22222222222222 0.77777777777778 0.57106751383305 127.600 > 2 53 Te 0.55555555555556 0.77777777777778 0.57106751383305 127.600 > 2 54 Te 0.88888888888889 0.77777777777778 0.57106751383305 127.600 > 2 55 Te 0.11111111111111 0.22222222222222 0.42893248616695 127.600 > 3 56 Te 0.44444444444444 0.22222222222222 0.42893248616695 127.600 > 3 57 Te 0.77777777777778 0.22222222222222 0.42893248616695 127.600 > 3 58 Te 0.11111111111111 0.55555555555556 0.42893248616695 127.600 > 3 59 Te 0.44444444444444 0.55555555555556 0.42893248616695 127.600 > 3 60 Te 0.77777777777778 0.55555555555556 0.42893248616695 127.600 > 3 61 Te 0.11111111111111 0.88888888888889 0.42893248616695 127.600 > 3 62 Te 0.44444444444444 0.88888888888889 0.42893248616695 127.600 > 3 63 Te 0.77777777777778 0.88888888888889 0.42893248616695 127.600 > 3 64 Te 0.11111111111111 0.22222222222222 0.90440084716638 127.600 > 2 65 Te 0.44444444444444 0.22222222222222 0.90440084716638 127.600 > 2 66 Te 0.77777777777778 0.22222222222222 0.90440084716638 127.600 > 2 67 Te 0.11111111111111 0.55555555555556 0.90440084716638 127.600 > 2 68 Te 0.44444444444444 0.55555555555556 0.90440084716638 127.600 > 2 69 Te 0.77777777777778 0.55555555555556 0.90440084716638 127.600 > 2 70 Te 0.11111111111111 0.88888888888889 0.90440084716638 127.600 > 2 71 Te 0.44444444444444 0.88888888888889 0.90440084716638 127.600 > 2 72 Te 0.77777777777778 0.88888888888889 0.90440084716638 127.600 > 2 73 Te 0.00000000000000 0.00000000000000 0.76226581950029 127.600 > 3 74 Te 0.33333333333333 0.00000000000000 0.76226581950029 127.600 > 3 75 Te 0.66666666666667 0.00000000000000 0.76226581950029 127.600 > 3 76 Te 0.00000000000000 0.33333333333333 0.76226581950029 127.600 > 3 77 Te 0.33333333333333 0.33333333333333 0.76226581950029 127.600 > 3 78 Te 0.66666666666667 0.33333333333333 0.76226581950029 127.600 > 3 79 Te 0.00000000000000 0.66666666666667 0.76226581950029 127.600 > 3 80 Te 0.33333333333333 0.66666666666667 0.76226581950029 127.600 > 3 81 Te 0.66666666666667 0.66666666666667 0.76226581950029 127.600 > 3 *82 Sm 0.11111111111111 0.22222222222222 0.16666666666667 150.360 > 4 83 Sm 0.44444444444444 0.22222222222222 0.16666666666667 150.360 > 4 84 Sm 0.77777777777778 0.22222222222222 0.16666666666667 150.360 > 4 85 Sm 0.11111111111111 0.55555555555556 0.16666666666667 150.360 > 4 86 Sm 0.44444444444444 0.55555555555556 0.16666666666667 150.360 > 4 87 Sm 0.77777777777778 0.55555555555556 0.16666666666667 150.360 > 4 88 Sm 0.11111111111111 0.88888888888889 0.16666666666667 150.360 > 4 89 Sm 0.44444444444444 0.88888888888889 0.16666666666667 150.360 > 4 90 Sm 0.77777777777778 0.88888888888889 0.16666666666667 150.360 > 4 91 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 > 4 92 Sm 0.33333333333333 0.00000000000000 0.50000000000000 150.360 > 4 93 Sm 0.66666666666667 0.00000000000000 0.50000000000000 150.360 > 4 94 Sm 0.00000000000000 0.33333333333333 0.50000000000000 150.360 > 4 95 Sm 0.33333333333333 0.33333333333333 0.50000000000000 150.360 > 4 96 Sm 0.66666666666667 0.33333333333333 0.50000000000000 150.360 > 4 97 Sm 0.00000000000000 0.66666666666667 0.50000000000000 150.360 > 4 98 Sm 0.33333333333333 0.66666666666667 0.50000000000000 150.360 > 4 99 Sm 0.66666666666667 0.66666666666667 0.50000000000000 150.360 > 4 100 Sm 0.22222222222222 0.11111111111111 0.83333333333333 150.360 > 4 101 Sm 0.55555555555556 0.11111111111111 0.83333333333333 150.360 > 4 102 Sm 0.88888888888889 0.11111111111111 0.83333333333333 150.360 > 4 103 Sm 0.22222222222222 0.44444444444444 0.83333333333333 150.360 > 4 104 Sm 0.55555555555556 0.44444444444444 0.83333333333333 150.360 > 4 105 Sm 0.88888888888889 0.44444444444444 0.83333333333333 150.360 > 4 106 Sm 0.22222222222222 0.77777777777778 0.83333333333333 150.360 > 4 107 Sm 0.55555555555556 0.77777777777778 0.83333333333333 150.360 > 4 108 Sm 0.88888888888889 0.77777777777778 0.83333333333333 150.360 > 4----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 9.3152394 0.0000000 0.0000000 0.0000000 9.3152394 0.0000000 0.0000000 0.0000000 5.2875097-------------------------- Born effective charges -------------------------- 1 K 1.1329331 0.0000000 0.0000000 0.0000000 1.1329331 0.0000000 0.0000000 0.0000000 1.8822538 2 Te -3.2072290 -0.0000000 0.0000000 0.0000000 -3.2072290 0.0000000 0.0000000 0.0000000 -1.7849963 3 Te -3.2072290 -0.0000000 0.0000000 0.0000000 -3.2072290 0.0000000 0.0000000 0.0000000 -1.7849963 4 Sm 5.2815248 0.0000000 0.0000000 0.0000000 5.2815248 0.0000000 0.0000000 0.0000000 1.6877389----------------------------------------------------------------------------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: 324/324Permutation basis: 2568/2568Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 215Number of blocks in projector: 214Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 97Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 64Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 54Use standard eigh solver.Tree of FC basis block matrices:- (215, 209), data: False|-- (54, 51), data: True|-- (64, 64), data: True|-- (97, 94), data: True-----Solver_atoms: 1 -- 108 / 108Time (Solver_compr_matrix_reshape): 0.005Solver_block: 80 / 80 - Time: 0.082Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.087--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 324/324Permutation basis: 2568/2568Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 215Number of blocks in projector: 214Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 97Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 64Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 54Use standard eigh solver.Tree of FC basis block matrices:- (215, 209), data: False|-- (54, 51), data: True|-- (64, 64), data: True|-- (97, 94), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 23:10:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 23:10:37]-------------------------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 1]Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3m (166)------------------------------ primitive cell ------------------------------Lattice vectors: a 2.249622229957481 1.298820000040915 8.128446389999992 b -2.249622229957476 1.298820000040915 8.128446389999992 c 0.000000000000002 -2.597640000081834 8.128446389999992Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 2 Te 0.23773418049971 0.23773418049971 0.23773418049971 127.600 3 Te 0.76226581950029 0.76226581950029 0.76226581950029 127.600 4 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360-------------------------------- supercell ---------------------------------Lattice vectors: a 13.497733379744870 0.000000000000000 0.000000000000000 b -6.748866689872434 11.689380000368248 0.000000000000000 c 0.000000000000000 0.000000000000000 24.385339170000002Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.33333333333333 0.00000000000000 0.00000000000000 39.098 > 1 3 K 0.66666666666667 0.00000000000000 0.00000000000000 39.098 > 1 4 K 0.00000000000000 0.33333333333333 0.00000000000000 39.098 > 1 5 K 0.33333333333333 0.33333333333333 0.00000000000000 39.098 > 1 6 K 0.66666666666667 0.33333333333333 0.00000000000000 39.098 > 1 7 K 0.00000000000000 0.66666666666667 0.00000000000000 39.098 > 1 8 K 0.33333333333333 0.66666666666667 0.00000000000000 39.098 > 1 9 K 0.66666666666667 0.66666666666667 0.00000000000000 39.098 > 1 10 K 0.22222222222222 0.11111111111111 0.33333333333333 39.098 > 1 11 K 0.55555555555556 0.11111111111111 0.33333333333333 39.098 > 1 12 K 0.88888888888889 0.11111111111111 0.33333333333333 39.098 > 1 13 K 0.22222222222222 0.44444444444444 0.33333333333333 39.098 > 1 14 K 0.55555555555556 0.44444444444444 0.33333333333333 39.098 > 1 15 K 0.88888888888889 0.44444444444444 0.33333333333333 39.098 > 1 16 K 0.22222222222222 0.77777777777778 0.33333333333333 39.098 > 1 17 K 0.55555555555556 0.77777777777778 0.33333333333333 39.098 > 1 18 K 0.88888888888889 0.77777777777778 0.33333333333333 39.098 > 1 19 K 0.11111111111111 0.22222222222222 0.66666666666667 39.098 > 1 20 K 0.44444444444444 0.22222222222222 0.66666666666667 39.098 > 1 21 K 0.77777777777778 0.22222222222222 0.66666666666667 39.098 > 1 22 K 0.11111111111111 0.55555555555556 0.66666666666667 39.098 > 1 23 K 0.44444444444444 0.55555555555556 0.66666666666667 39.098 > 1 24 K 0.77777777777778 0.55555555555556 0.66666666666667 39.098 > 1 25 K 0.11111111111111 0.88888888888889 0.66666666666667 39.098 > 1 26 K 0.44444444444444 0.88888888888889 0.66666666666667 39.098 > 1 27 K 0.77777777777778 0.88888888888889 0.66666666666667 39.098 > 1 28 Te 0.00000000000000 0.00000000000000 0.23773418049971 127.600 > 28 29 Te 0.33333333333333 0.00000000000000 0.23773418049971 127.600 > 28 30 Te 0.66666666666667 0.00000000000000 0.23773418049971 127.600 > 28 31 Te 0.00000000000000 0.33333333333333 0.23773418049971 127.600 > 28 32 Te 0.33333333333333 0.33333333333333 0.23773418049971 127.600 > 28 33 Te 0.66666666666667 0.33333333333333 0.23773418049971 127.600 > 28 34 Te 0.00000000000000 0.66666666666667 0.23773418049971 127.600 > 28 35 Te 0.33333333333333 0.66666666666667 0.23773418049971 127.600 > 28 36 Te 0.66666666666667 0.66666666666667 0.23773418049971 127.600 > 28 37 Te 0.22222222222222 0.11111111111111 0.09559915283362 127.600 > 37 38 Te 0.55555555555556 0.11111111111111 0.09559915283362 127.600 > 37 39 Te 0.88888888888889 0.11111111111111 0.09559915283362 127.600 > 37 40 Te 0.22222222222222 0.44444444444444 0.09559915283362 127.600 > 37 41 Te 0.55555555555556 0.44444444444444 0.09559915283362 127.600 > 37 42 Te 0.88888888888889 0.44444444444444 0.09559915283362 127.600 > 37 43 Te 0.22222222222222 0.77777777777778 0.09559915283362 127.600 > 37 44 Te 0.55555555555556 0.77777777777778 0.09559915283362 127.600 > 37 45 Te 0.88888888888889 0.77777777777778 0.09559915283362 127.600 > 37 46 Te 0.22222222222222 0.11111111111111 0.57106751383305 127.600 > 28 47 Te 0.55555555555556 0.11111111111111 0.57106751383305 127.600 > 28 48 Te 0.88888888888889 0.11111111111111 0.57106751383305 127.600 > 28 49 Te 0.22222222222222 0.44444444444444 0.57106751383305 127.600 > 28 50 Te 0.55555555555556 0.44444444444444 0.57106751383305 127.600 > 28 51 Te 0.88888888888889 0.44444444444444 0.57106751383305 127.600 > 28 52 Te 0.22222222222222 0.77777777777778 0.57106751383305 127.600 > 28 53 Te 0.55555555555556 0.77777777777778 0.57106751383305 127.600 > 28 54 Te 0.88888888888889 0.77777777777778 0.57106751383305 127.600 > 28 55 Te 0.11111111111111 0.22222222222222 0.42893248616695 127.600 > 37 56 Te 0.44444444444444 0.22222222222222 0.42893248616695 127.600 > 37 57 Te 0.77777777777778 0.22222222222222 0.42893248616695 127.600 > 37 58 Te 0.11111111111111 0.55555555555556 0.42893248616695 127.600 > 37 59 Te 0.44444444444444 0.55555555555556 0.42893248616695 127.600 > 37 60 Te 0.77777777777778 0.55555555555556 0.42893248616695 127.600 > 37 61 Te 0.11111111111111 0.88888888888889 0.42893248616695 127.600 > 37 62 Te 0.44444444444444 0.88888888888889 0.42893248616695 127.600 > 37 63 Te 0.77777777777778 0.88888888888889 0.42893248616695 127.600 > 37 64 Te 0.11111111111111 0.22222222222222 0.90440084716638 127.600 > 28 65 Te 0.44444444444444 0.22222222222222 0.90440084716638 127.600 > 28 66 Te 0.77777777777778 0.22222222222222 0.90440084716638 127.600 > 28 67 Te 0.11111111111111 0.55555555555556 0.90440084716638 127.600 > 28 68 Te 0.44444444444444 0.55555555555556 0.90440084716638 127.600 > 28 69 Te 0.77777777777778 0.55555555555556 0.90440084716638 127.600 > 28 70 Te 0.11111111111111 0.88888888888889 0.90440084716638 127.600 > 28 71 Te 0.44444444444444 0.88888888888889 0.90440084716638 127.600 > 28 72 Te 0.77777777777778 0.88888888888889 0.90440084716638 127.600 > 28 73 Te 0.00000000000000 0.00000000000000 0.76226581950029 127.600 > 37 74 Te 0.33333333333333 0.00000000000000 0.76226581950029 127.600 > 37 75 Te 0.66666666666667 0.00000000000000 0.76226581950029 127.600 > 37 76 Te 0.00000000000000 0.33333333333333 0.76226581950029 127.600 > 37 77 Te 0.33333333333333 0.33333333333333 0.76226581950029 127.600 > 37 78 Te 0.66666666666667 0.33333333333333 0.76226581950029 127.600 > 37 79 Te 0.00000000000000 0.66666666666667 0.76226581950029 127.600 > 37 80 Te 0.33333333333333 0.66666666666667 0.76226581950029 127.600 > 37 81 Te 0.66666666666667 0.66666666666667 0.76226581950029 127.600 > 37 82 Sm 0.11111111111111 0.22222222222222 0.16666666666667 150.360 > 82 83 Sm 0.44444444444444 0.22222222222222 0.16666666666667 150.360 > 82 84 Sm 0.77777777777778 0.22222222222222 0.16666666666667 150.360 > 82 85 Sm 0.11111111111111 0.55555555555556 0.16666666666667 150.360 > 82 86 Sm 0.44444444444444 0.55555555555556 0.16666666666667 150.360 > 82 87 Sm 0.77777777777778 0.55555555555556 0.16666666666667 150.360 > 82 88 Sm 0.11111111111111 0.88888888888889 0.16666666666667 150.360 > 82 89 Sm 0.44444444444444 0.88888888888889 0.16666666666667 150.360 > 82 90 Sm 0.77777777777778 0.88888888888889 0.16666666666667 150.360 > 82 91 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 > 82 92 Sm 0.33333333333333 0.00000000000000 0.50000000000000 150.360 > 82 93 Sm 0.66666666666667 0.00000000000000 0.50000000000000 150.360 > 82 94 Sm 0.00000000000000 0.33333333333333 0.50000000000000 150.360 > 82 95 Sm 0.33333333333333 0.33333333333333 0.50000000000000 150.360 > 82 96 Sm 0.66666666666667 0.33333333333333 0.50000000000000 150.360 > 82 97 Sm 0.00000000000000 0.66666666666667 0.50000000000000 150.360 > 82 98 Sm 0.33333333333333 0.66666666666667 0.50000000000000 150.360 > 82 99 Sm 0.66666666666667 0.66666666666667 0.50000000000000 150.360 > 82 100 Sm 0.22222222222222 0.11111111111111 0.83333333333333 150.360 > 82 101 Sm 0.55555555555556 0.11111111111111 0.83333333333333 150.360 > 82 102 Sm 0.88888888888889 0.11111111111111 0.83333333333333 150.360 > 82 103 Sm 0.22222222222222 0.44444444444444 0.83333333333333 150.360 > 82 104 Sm 0.55555555555556 0.44444444444444 0.83333333333333 150.360 > 82 105 Sm 0.88888888888889 0.44444444444444 0.83333333333333 150.360 > 82 106 Sm 0.22222222222222 0.77777777777778 0.83333333333333 150.360 > 82 107 Sm 0.55555555555556 0.77777777777778 0.83333333333333 150.360 > 82 108 Sm 0.88888888888889 0.77777777777778 0.83333333333333 150.360 > 82----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 9.3152394 0.0000000 0.0000000 0.0000000 9.3152394 0.0000000 0.0000000 0.0000000 5.2875097-------------------------- Born effective charges -------------------------- 1 K 1.1329331 0.0000000 0.0000000 0.0000000 1.1329331 0.0000000 0.0000000 0.0000000 1.8822538 2 Te -3.2072290 -0.0000000 0.0000000 0.0000000 -3.2072290 0.0000000 0.0000000 0.0000000 -1.7849963 3 Te -3.2072290 -0.0000000 0.0000000 0.0000000 -3.2072290 0.0000000 0.0000000 0.0000000 -1.7849963 4 Sm 5.2815248 0.0000000 0.0000000 0.0000000 5.2815248 0.0000000 0.0000000 0.0000000 1.6877389----------------------------------------------------------------------------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[ 28, 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[ 82, 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 (zyz) 0.00000000 (zyz) 0.00000000 (zzy)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 2026-01-07 23:10:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 23:10:40]-------------------------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 1]Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3m (166)------------------------------ primitive cell ------------------------------Lattice vectors: a 2.249622229957481 1.298820000040915 8.128446389999992 b -2.249622229957476 1.298820000040915 8.128446389999992 c 0.000000000000002 -2.597640000081834 8.128446389999992Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 2 Te 0.23773418049971 0.23773418049971 0.23773418049971 127.600 3 Te 0.76226581950029 0.76226581950029 0.76226581950029 127.600 4 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360-------------------------------- supercell ---------------------------------Lattice vectors: a 13.497733379744870 0.000000000000000 0.000000000000000 b -6.748866689872434 11.689380000368248 0.000000000000000 c 0.000000000000000 0.000000000000000 24.385339170000002Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.33333333333333 0.00000000000000 0.00000000000000 39.098 > 1 3 K 0.66666666666667 0.00000000000000 0.00000000000000 39.098 > 1 4 K 0.00000000000000 0.33333333333333 0.00000000000000 39.098 > 1 5 K 0.33333333333333 0.33333333333333 0.00000000000000 39.098 > 1 6 K 0.66666666666667 0.33333333333333 0.00000000000000 39.098 > 1 7 K 0.00000000000000 0.66666666666667 0.00000000000000 39.098 > 1 8 K 0.33333333333333 0.66666666666667 0.00000000000000 39.098 > 1 9 K 0.66666666666667 0.66666666666667 0.00000000000000 39.098 > 1 10 K 0.22222222222222 0.11111111111111 0.33333333333333 39.098 > 1 11 K 0.55555555555556 0.11111111111111 0.33333333333333 39.098 > 1 12 K 0.88888888888889 0.11111111111111 0.33333333333333 39.098 > 1 13 K 0.22222222222222 0.44444444444444 0.33333333333333 39.098 > 1 14 K 0.55555555555556 0.44444444444444 0.33333333333333 39.098 > 1 15 K 0.88888888888889 0.44444444444444 0.33333333333333 39.098 > 1 16 K 0.22222222222222 0.77777777777778 0.33333333333333 39.098 > 1 17 K 0.55555555555556 0.77777777777778 0.33333333333333 39.098 > 1 18 K 0.88888888888889 0.77777777777778 0.33333333333333 39.098 > 1 19 K 0.11111111111111 0.22222222222222 0.66666666666667 39.098 > 1 20 K 0.44444444444444 0.22222222222222 0.66666666666667 39.098 > 1 21 K 0.77777777777778 0.22222222222222 0.66666666666667 39.098 > 1 22 K 0.11111111111111 0.55555555555556 0.66666666666667 39.098 > 1 23 K 0.44444444444444 0.55555555555556 0.66666666666667 39.098 > 1 24 K 0.77777777777778 0.55555555555556 0.66666666666667 39.098 > 1 25 K 0.11111111111111 0.88888888888889 0.66666666666667 39.098 > 1 26 K 0.44444444444444 0.88888888888889 0.66666666666667 39.098 > 1 27 K 0.77777777777778 0.88888888888889 0.66666666666667 39.098 > 1 28 Te 0.00000000000000 0.00000000000000 0.23773418049971 127.600 > 28 29 Te 0.33333333333333 0.00000000000000 0.23773418049971 127.600 > 28 30 Te 0.66666666666667 0.00000000000000 0.23773418049971 127.600 > 28 31 Te 0.00000000000000 0.33333333333333 0.23773418049971 127.600 > 28 32 Te 0.33333333333333 0.33333333333333 0.23773418049971 127.600 > 28 33 Te 0.66666666666667 0.33333333333333 0.23773418049971 127.600 > 28 34 Te 0.00000000000000 0.66666666666667 0.23773418049971 127.600 > 28 35 Te 0.33333333333333 0.66666666666667 0.23773418049971 127.600 > 28 36 Te 0.66666666666667 0.66666666666667 0.23773418049971 127.600 > 28 37 Te 0.22222222222222 0.11111111111111 0.09559915283362 127.600 > 37 38 Te 0.55555555555556 0.11111111111111 0.09559915283362 127.600 > 37 39 Te 0.88888888888889 0.11111111111111 0.09559915283362 127.600 > 37 40 Te 0.22222222222222 0.44444444444444 0.09559915283362 127.600 > 37 41 Te 0.55555555555556 0.44444444444444 0.09559915283362 127.600 > 37 42 Te 0.88888888888889 0.44444444444444 0.09559915283362 127.600 > 37 43 Te 0.22222222222222 0.77777777777778 0.09559915283362 127.600 > 37 44 Te 0.55555555555556 0.77777777777778 0.09559915283362 127.600 > 37 45 Te 0.88888888888889 0.77777777777778 0.09559915283362 127.600 > 37 46 Te 0.22222222222222 0.11111111111111 0.57106751383305 127.600 > 28 47 Te 0.55555555555556 0.11111111111111 0.57106751383305 127.600 > 28 48 Te 0.88888888888889 0.11111111111111 0.57106751383305 127.600 > 28 49 Te 0.22222222222222 0.44444444444444 0.57106751383305 127.600 > 28 50 Te 0.55555555555556 0.44444444444444 0.57106751383305 127.600 > 28 51 Te 0.88888888888889 0.44444444444444 0.57106751383305 127.600 > 28 52 Te 0.22222222222222 0.77777777777778 0.57106751383305 127.600 > 28 53 Te 0.55555555555556 0.77777777777778 0.57106751383305 127.600 > 28 54 Te 0.88888888888889 0.77777777777778 0.57106751383305 127.600 > 28 55 Te 0.11111111111111 0.22222222222222 0.42893248616695 127.600 > 37 56 Te 0.44444444444444 0.22222222222222 0.42893248616695 127.600 > 37 57 Te 0.77777777777778 0.22222222222222 0.42893248616695 127.600 > 37 58 Te 0.11111111111111 0.55555555555556 0.42893248616695 127.600 > 37 59 Te 0.44444444444444 0.55555555555556 0.42893248616695 127.600 > 37 60 Te 0.77777777777778 0.55555555555556 0.42893248616695 127.600 > 37 61 Te 0.11111111111111 0.88888888888889 0.42893248616695 127.600 > 37 62 Te 0.44444444444444 0.88888888888889 0.42893248616695 127.600 > 37 63 Te 0.77777777777778 0.88888888888889 0.42893248616695 127.600 > 37 64 Te 0.11111111111111 0.22222222222222 0.90440084716638 127.600 > 28 65 Te 0.44444444444444 0.22222222222222 0.90440084716638 127.600 > 28 66 Te 0.77777777777778 0.22222222222222 0.90440084716638 127.600 > 28 67 Te 0.11111111111111 0.55555555555556 0.90440084716638 127.600 > 28 68 Te 0.44444444444444 0.55555555555556 0.90440084716638 127.600 > 28 69 Te 0.77777777777778 0.55555555555556 0.90440084716638 127.600 > 28 70 Te 0.11111111111111 0.88888888888889 0.90440084716638 127.600 > 28 71 Te 0.44444444444444 0.88888888888889 0.90440084716638 127.600 > 28 72 Te 0.77777777777778 0.88888888888889 0.90440084716638 127.600 > 28 73 Te 0.00000000000000 0.00000000000000 0.76226581950029 127.600 > 37 74 Te 0.33333333333333 0.00000000000000 0.76226581950029 127.600 > 37 75 Te 0.66666666666667 0.00000000000000 0.76226581950029 127.600 > 37 76 Te 0.00000000000000 0.33333333333333 0.76226581950029 127.600 > 37 77 Te 0.33333333333333 0.33333333333333 0.76226581950029 127.600 > 37 78 Te 0.66666666666667 0.33333333333333 0.76226581950029 127.600 > 37 79 Te 0.00000000000000 0.66666666666667 0.76226581950029 127.600 > 37 80 Te 0.33333333333333 0.66666666666667 0.76226581950029 127.600 > 37 81 Te 0.66666666666667 0.66666666666667 0.76226581950029 127.600 > 37 82 Sm 0.11111111111111 0.22222222222222 0.16666666666667 150.360 > 82 83 Sm 0.44444444444444 0.22222222222222 0.16666666666667 150.360 > 82 84 Sm 0.77777777777778 0.22222222222222 0.16666666666667 150.360 > 82 85 Sm 0.11111111111111 0.55555555555556 0.16666666666667 150.360 > 82 86 Sm 0.44444444444444 0.55555555555556 0.16666666666667 150.360 > 82 87 Sm 0.77777777777778 0.55555555555556 0.16666666666667 150.360 > 82 88 Sm 0.11111111111111 0.88888888888889 0.16666666666667 150.360 > 82 89 Sm 0.44444444444444 0.88888888888889 0.16666666666667 150.360 > 82 90 Sm 0.77777777777778 0.88888888888889 0.16666666666667 150.360 > 82 91 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 > 82 92 Sm 0.33333333333333 0.00000000000000 0.50000000000000 150.360 > 82 93 Sm 0.66666666666667 0.00000000000000 0.50000000000000 150.360 > 82 94 Sm 0.00000000000000 0.33333333333333 0.50000000000000 150.360 > 82 95 Sm 0.33333333333333 0.33333333333333 0.50000000000000 150.360 > 82 96 Sm 0.66666666666667 0.33333333333333 0.50000000000000 150.360 > 82 97 Sm 0.00000000000000 0.66666666666667 0.50000000000000 150.360 > 82 98 Sm 0.33333333333333 0.66666666666667 0.50000000000000 150.360 > 82 99 Sm 0.66666666666667 0.66666666666667 0.50000000000000 150.360 > 82 100 Sm 0.22222222222222 0.11111111111111 0.83333333333333 150.360 > 82 101 Sm 0.55555555555556 0.11111111111111 0.83333333333333 150.360 > 82 102 Sm 0.88888888888889 0.11111111111111 0.83333333333333 150.360 > 82 103 Sm 0.22222222222222 0.44444444444444 0.83333333333333 150.360 > 82 104 Sm 0.55555555555556 0.44444444444444 0.83333333333333 150.360 > 82 105 Sm 0.88888888888889 0.44444444444444 0.83333333333333 150.360 > 82 106 Sm 0.22222222222222 0.77777777777778 0.83333333333333 150.360 > 82 107 Sm 0.55555555555556 0.77777777777778 0.83333333333333 150.360 > 82 108 Sm 0.88888888888889 0.77777777777778 0.83333333333333 150.360 > 82----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 9.3152394 0.0000000 0.0000000 0.0000000 9.3152394 0.0000000 0.0000000 0.0000000 5.2875097-------------------------- Born effective charges -------------------------- 1 K 1.1329331 0.0000000 0.0000000 0.0000000 1.1329331 0.0000000 0.0000000 0.0000000 1.8822538 2 Te -3.2072290 -0.0000000 0.0000000 0.0000000 -3.2072290 0.0000000 0.0000000 0.0000000 -1.7849963 3 Te -3.2072290 -0.0000000 0.0000000 0.0000000 -3.2072290 0.0000000 0.0000000 0.0000000 -1.7849963 4 Sm 5.2815248 0.0000000 0.0000000 0.0000000 5.2815248 0.0000000 0.0000000 0.0000000 1.6877389----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000000 (zyz) 0.00000000 (zyz) 0.00000000 (zzy)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 13 13 13 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.80, Number of G-points: 313, Lambda: 0.23Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/231) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.616 ( 0.000 0.000 0.000) 0.000 2.616 ( 0.000 0.000 0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 3.240 ( 0.000 0.000 0.000) 0.000 3.240 ( 0.000 0.000 0.000) 0.000 3.424 ( 0.000 0.000 0.000) 0.000 3.778 ( 0.000 0.000 0.000) 0.000 4.416 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/231) =======================q-point: ( 0.08 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.281 ( 13.536 7.815 -5.678) 16.629 0.351 ( 16.170 9.336 -6.106) 19.645 0.682 ( 27.431 15.838 10.974) 33.522 2.582 ( -3.590 -2.073 7.032) 8.163 2.607 ( -2.055 -1.187 -11.256) 11.503 2.813 ( 2.786 1.609 -6.907) 7.620 2.913 ( 5.979 3.452 10.567) 12.622 3.246 ( 0.308 0.178 1.556) 1.596 3.420 ( 0.368 0.213 -2.988) 3.018 3.768 ( 0.070 0.040 -1.715) 1.717 4.345 ( -6.001 -3.465 0.535) 6.950 4.746 ( -2.591 -1.496 -2.024) 3.612======================= Grid point 2 (3/231) =======================q-point: ( 0.15 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.586 ( 14.832 8.563 -5.765) 18.071 0.693 ( 15.500 8.949 -7.153) 19.274 1.290 ( 22.738 13.128 5.328) 26.791 2.512 ( -4.574 -2.641 8.885) 10.336 2.545 ( -0.013 -0.007 -8.727) 8.727 2.863 ( 3.678 2.124 -8.356) 9.373 3.057 ( 2.358 1.362 12.842) 13.127 3.262 ( 0.562 0.325 2.464) 2.548 3.449 ( 3.698 2.135 -4.139) 5.947 3.764 ( -0.563 -0.325 2.074) 2.173 4.153 ( -10.652 -6.150 1.541) 12.396 4.653 ( -4.181 -2.414 -6.924) 8.441======================= Grid point 3 (4/231) =======================q-point: ( 0.23 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.915 ( 15.391 8.886 -5.968) 18.748 0.999 ( 13.109 7.568 -8.569) 17.394 1.698 ( 12.178 7.031 -4.954) 14.909 2.439 ( -4.188 -2.418 9.146) 10.346 2.605 ( 7.305 4.217 2.619) 8.832 2.925 ( 3.971 2.293 -7.894) 9.129 3.084 ( -3.249 -1.876 13.721) 14.225 3.285 ( 0.674 0.389 2.595) 2.709 3.555 ( 5.981 3.453 -3.735) 7.851 3.720 ( -6.332 -3.656 3.619) 8.158 3.918 ( -7.569 -4.370 -0.993) 8.796 4.521 ( -4.790 -2.766 -9.649) 11.122======================= Grid point 4 (5/231) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.220 ( 8.595 4.963 -8.908) 13.336 1.236 ( 14.061 8.118 -6.039) 17.323 1.865 ( 6.493 3.749 -6.507) 9.927 2.382 ( -3.264 -1.884 8.775) 9.550 2.852 ( 8.867 5.120 9.455) 13.937 2.992 ( 3.862 2.230 -6.725) 8.069 3.030 ( -3.174 -1.832 12.881) 13.392 3.307 ( 0.500 0.289 2.246) 2.319 3.469 ( -13.768 -7.949 1.477) 15.967 3.670 ( 4.426 2.555 -3.304) 6.086 3.839 ( -0.720 -0.416 -3.554) 3.650 4.390 ( -3.819 -2.205 -8.837) 9.876======================= Grid point 5 (6/231) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.346 ( 4.908 2.834 -5.340) 7.787 1.500 ( 10.253 5.920 -5.217) 12.938 2.016 ( 7.894 4.557 -1.679) 9.268 2.344 ( -2.263 -1.306 7.137) 7.600 2.852 ( -6.538 -3.775 9.798) 12.370 3.054 ( 3.070 1.772 -4.829) 5.990 3.102 ( -5.999 -3.463 0.599) 6.953 3.236 ( 1.023 0.591 5.145) 5.279 3.320 ( 0.105 0.060 1.670) 1.674 3.703 ( -0.004 -0.002 -4.033) 4.033 3.863 ( 3.825 2.208 -2.852) 5.258 4.291 ( -3.145 -1.816 -5.446) 6.546======================= Grid point 6 (7/231) =======================q-point: ( 0.46 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.419 ( 2.097 1.211 -1.299) 2.748 1.653 ( 3.874 2.237 -2.274) 5.018 2.180 ( 5.115 2.953 0.959) 5.984 2.324 ( -0.912 -0.527 2.977) 3.158 2.740 ( -3.883 -2.242 1.750) 4.813 2.902 ( -5.926 -3.421 -0.155) 6.844 3.095 ( 1.242 0.717 -1.848) 2.339 3.323 ( -0.074 -0.043 0.687) 0.693 3.325 ( 1.685 0.973 2.035) 2.816 3.698 ( 0.466 0.269 -1.655) 1.740 3.951 ( 3.199 1.847 -0.398) 3.715 4.211 ( -2.399 -1.385 -2.116) 3.486======================= Grid point 14 (8/231) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.375 ( -0.000 14.953 12.968) 19.793 0.420 ( -0.000 19.630 4.976) 20.251 0.636 ( -0.000 30.369 3.852) 30.613 2.503 ( 0.000 -5.333 -9.276) 10.700 2.696 ( -0.000 0.058 5.290) 5.290 2.822 ( 0.000 4.256 -6.409) 7.693 2.882 ( -0.000 4.057 7.349) 8.395 3.231 ( 0.000 -0.279 -1.439) 1.466 3.407 ( 0.000 0.768 -5.506) 5.560 3.743 ( 0.000 1.428 -6.378) 6.536 4.339 ( -0.000 -6.657 -0.177) 6.660 4.777 ( -0.000 -2.478 3.708) 4.460======================= Grid point 15 (9/231) =======================q-point: ( 0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.480 ( 0.217 14.685 8.503) 16.971 0.711 ( 5.230 20.862 -3.458) 21.784 1.126 ( 17.342 21.772 5.960) 28.466 2.452 ( 3.215 -4.752 -8.655) 10.384 2.631 ( -6.812 0.131 7.377) 10.042 2.832 ( 0.470 3.322 -9.601) 10.170 3.033 ( 6.394 1.844 10.193) 12.173 3.239 ( 1.476 -1.109 0.027) 1.847 3.416 ( 1.483 3.246 -5.858) 6.860 3.756 ( 1.655 -0.320 -1.315) 2.138 4.222 ( -4.730 -9.273 1.511) 10.519 4.698 ( -5.882 -2.291 -1.425) 6.471======================= Grid point 16 (10/231) =======================q-point: ( 0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.718 ( 9.596 11.254 1.642) 14.880 0.983 ( 5.648 17.641 -5.869) 19.430 1.575 ( 12.166 13.806 -2.684) 18.596 2.498 ( 7.805 0.149 -0.233) 7.810 2.543 ( -5.644 -0.452 8.139) 9.915 2.855 ( 3.151 1.601 -9.500) 10.136 3.138 ( 0.970 -0.864 11.422) 11.495 3.251 ( 1.487 -2.556 1.429) 3.285 3.495 ( 4.292 5.405 -4.770) 8.390 3.774 ( 0.060 0.199 1.138) 1.157 4.016 ( -8.891 -8.137 1.328) 12.126 4.543 ( -6.566 -4.007 -6.797) 10.265======================= Grid point 17 (11/231) =======================q-point: ( 0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.006 ( 12.028 8.182 -3.023) 14.858 1.206 ( 5.562 12.338 -6.319) 14.936 1.799 ( 5.524 8.009 -7.329) 12.180 2.470 ( -4.699 -0.299 7.997) 9.280 2.734 ( 12.602 4.374 6.539) 14.856 2.918 ( 5.249 2.601 -6.557) 8.793 3.136 ( -3.702 -1.012 11.767) 12.377 3.238 ( 1.078 -6.092 1.437) 6.351 3.612 ( 4.531 4.501 -3.913) 7.490 3.697 ( -11.668 -0.597 2.969) 12.055 3.844 ( -2.721 -2.194 -2.240) 4.152 4.375 ( -3.737 -5.628 -9.080) 11.318======================= Grid point 18 (12/231) =======================q-point: ( 0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.233 ( 8.426 4.257 -5.892) 11.128 1.403 ( 7.553 9.160 -3.527) 12.385 1.945 ( 5.552 6.619 -2.044) 8.878 2.428 ( -3.488 1.761 5.836) 7.023 2.898 ( 2.571 -2.980 1.084) 4.082 3.051 ( -0.214 4.647 2.681) 5.369 3.115 ( 0.887 -1.164 4.606) 4.833 3.178 ( 1.954 -4.468 3.604) 6.064 3.498 ( -12.272 4.694 2.072) 13.301 3.682 ( 1.018 0.370 -4.082) 4.223 3.813 ( 1.851 0.786 -3.885) 4.375 4.262 ( -0.366 -5.572 -6.376) 8.475======================= Grid point 19 (13/231) =======================q-point: ( 0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.361 ( 5.057 2.089 -3.644) 6.574 1.596 ( 5.906 6.374 -2.681) 9.094 2.091 ( 5.371 1.671 3.343) 6.543 2.427 ( -2.819 6.674 1.246) 7.351 2.803 ( -5.985 -6.086 0.867) 8.580 2.978 ( -6.783 -3.009 5.117) 9.014 3.114 ( 1.599 4.925 -6.066) 7.975 3.283 ( 2.009 0.664 3.354) 3.966 3.401 ( -5.328 4.055 2.771) 7.247 3.675 ( 1.318 -0.282 -2.590) 2.920 3.887 ( 4.949 1.337 -1.660) 5.389 4.194 ( -0.088 -4.907 -2.951) 5.726======================= Grid point 20 (14/231) =======================q-point: (-0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.417 ( 1.097 -0.364 -1.501) 1.894 1.685 ( -0.147 2.025 -0.697) 2.146 2.136 ( 0.419 -4.698 -0.414) 4.735 2.451 ( -4.908 9.398 -1.803) 10.755 2.709 ( 1.383 -1.716 1.855) 2.880 2.887 ( -3.189 2.111 1.477) 4.100 3.170 ( -1.676 7.196 -1.701) 7.582 3.281 ( 0.579 -3.064 0.649) 3.185 3.381 ( -2.389 2.344 0.394) 3.370 3.695 ( 0.868 -0.360 0.820) 1.247 3.947 ( 1.314 -1.959 -0.853) 2.508 4.164 ( 2.556 -2.661 0.788) 3.773======================= Grid point 21 (15/231) =======================q-point: (-0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.387 ( -2.220 -2.771 1.749) 3.958 1.620 ( -7.241 -2.687 2.312) 8.062 2.052 ( -1.916 -5.174 -4.498) 7.119 2.422 ( -7.315 7.954 -0.269) 10.810 2.778 ( 3.983 3.160 -3.580) 6.218 2.950 ( 7.017 1.405 -1.028) 7.230 3.169 ( -4.072 2.787 5.358) 7.284 3.248 ( -3.687 -2.360 -4.010) 5.937 3.375 ( -0.891 6.048 -2.659) 6.667 3.705 ( 0.732 -0.721 3.526) 3.672 3.898 ( -2.378 -3.268 0.655) 4.094 4.227 ( 5.513 -2.007 3.880) 7.034======================= Grid point 22 (16/231) =======================q-point: (-0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.295 ( -6.622 -6.236 6.980) 11.466 1.434 ( -9.967 -3.130 2.906) 10.844 1.961 ( -4.130 -1.781 1.019) 4.612 2.387 ( -3.636 5.900 -2.849) 7.493 2.844 ( 1.386 0.466 -8.938) 9.056 3.029 ( -0.967 -0.042 -4.043) 4.157 3.069 ( -8.101 -2.676 -2.758) 8.966 3.180 ( 5.041 -3.978 2.928) 7.058 3.475 ( 2.415 12.851 -2.628) 13.338 3.716 ( -1.403 -0.942 3.013) 3.454 3.846 ( -0.753 -1.271 3.001) 3.345 4.325 ( 6.618 -2.291 6.488) 9.547======================= Grid point 23 (17/231) =======================q-point: (-0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.049 ( -13.524 -9.651 5.864) 17.618 1.262 ( -11.904 0.150 5.252) 13.012 1.865 ( -8.739 -1.124 6.201) 10.775 2.402 ( 0.589 5.024 -6.261) 8.049 2.672 ( -9.167 -7.131 -5.873) 13.014 2.975 ( -1.382 -1.338 1.516) 2.449 3.026 ( 0.354 2.650 -7.575) 8.033 3.227 ( 3.849 -3.797 -0.872) 5.476 3.642 ( -5.651 -1.739 2.242) 6.323 3.669 ( 5.849 10.002 -2.864) 11.936 3.864 ( 2.446 0.430 1.926) 3.143 4.454 ( 7.602 -0.841 7.392) 10.637======================= Grid point 24 (18/231) =======================q-point: (-0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.728 ( -14.826 -7.789 3.603) 17.130 1.034 ( -17.416 1.585 4.718) 18.114 1.588 ( -22.170 -4.372 0.164) 22.598 2.459 ( 2.687 4.938 -7.992) 9.771 2.529 ( 0.221 -4.830 4.861) 6.856 2.943 ( -2.534 -0.601 8.472) 8.863 3.023 ( -0.136 0.213 -12.033) 12.035 3.238 ( 1.285 -1.626 -1.314) 2.453 3.527 ( -6.069 -1.179 1.752) 6.426 3.761 ( -0.064 1.644 -1.638) 2.322 4.009 ( 10.713 3.321 -0.231) 11.218 4.598 ( 6.666 0.433 4.665) 8.148======================= Grid point 25 (19/231) =======================q-point: (-0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.438 ( -14.228 0.000 0.000) 14.228 0.731 ( -20.294 0.000 0.000) 20.294 1.094 ( -29.946 0.000 0.000) 29.946 2.520 ( 2.984 -0.000 -0.000) 2.984 2.566 ( 4.270 -0.000 -0.000) 4.270 2.925 ( -3.690 0.000 0.000) 3.690 2.938 ( -4.664 0.000 0.000) 4.664 3.239 ( 0.241 -0.000 -0.000) 0.241 3.445 ( -2.829 0.000 0.000) 2.829 3.761 ( 0.232 -0.000 -0.000) 0.232 4.215 ( 10.429 -0.000 -0.000) 10.429 4.705 ( 4.369 -0.000 -0.000) 4.369======================= Grid point 28 (20/231) =======================q-point: ( 0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.752 ( -0.000 15.625 10.244) 18.684 0.832 ( -0.000 18.804 4.430) 19.319 1.234 ( -0.000 27.908 1.863) 27.970 2.339 ( 0.000 -4.945 -8.780) 10.077 2.721 ( -0.000 -1.067 2.534) 2.749 2.833 ( 0.000 -0.190 -3.534) 3.540 2.998 ( -0.000 3.216 5.306) 6.205 3.218 ( 0.000 0.276 -1.724) 1.746 3.428 ( 0.000 5.587 -5.870) 8.104 3.721 ( 0.000 -1.052 -2.265) 2.497 4.158 ( -0.000 -11.428 2.140) 11.627 4.736 ( -0.000 -3.321 1.153) 3.516======================= Grid point 29 (21/231) =======================q-point: ( 0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.867 ( -4.298 17.364 9.790) 20.392 1.067 ( 3.078 15.977 -1.328) 16.325 1.568 ( 6.763 20.650 -2.177) 21.838 2.340 ( 7.819 -1.849 -3.845) 8.907 2.665 ( -5.203 -1.276 5.941) 7.999 2.794 ( 0.374 -1.121 -7.291) 7.386 3.100 ( 4.682 -0.533 5.512) 7.252 3.226 ( 0.564 0.232 0.959) 1.136 3.491 ( 1.790 7.391 -5.017) 9.110 3.729 ( 3.293 -2.101 -1.603) 4.223 4.026 ( -3.253 -10.419 1.744) 11.053 4.631 ( -7.617 -3.657 -1.307) 8.550======================= Grid point 30 (22/231) =======================q-point: ( 0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.031 ( 0.334 16.250 6.503) 17.506 1.232 ( 2.685 10.255 -4.748) 11.615 1.794 ( 3.619 12.044 -7.111) 14.448 2.535 ( 9.696 0.359 1.961) 9.899 2.591 ( -1.158 0.750 5.725) 5.889 2.827 ( 5.926 2.522 -4.493) 7.853 3.131 ( 0.881 -4.873 2.167) 5.405 3.244 ( -0.852 0.701 6.776) 6.865 3.589 ( 2.784 6.444 -4.001) 8.080 3.761 ( 2.513 -3.457 -0.238) 4.281 3.874 ( -4.526 -5.022 -0.438) 6.775 4.419 ( -10.333 -4.618 -4.620) 12.225======================= Grid point 31 (23/231) =======================q-point: ( 0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.199 ( 1.890 10.181 0.717) 10.380 1.378 ( 5.432 9.425 -1.402) 10.968 1.935 ( 3.565 7.698 -1.931) 8.701 2.519 ( -3.127 2.025 3.293) 4.972 2.752 ( 10.163 -1.821 -6.372) 12.133 3.024 ( 7.123 4.865 2.359) 8.943 3.067 ( 0.423 -5.669 2.651) 6.272 3.249 ( -3.419 3.224 9.554) 10.648 3.655 ( 0.183 0.165 -3.664) 3.673 3.703 ( -4.073 0.461 0.595) 4.142 3.811 ( -1.759 0.955 -2.982) 3.591 4.204 ( -4.969 -6.487 -5.571) 9.889======================= Grid point 32 (24/231) =======================q-point: ( 0.46 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.315 ( 2.827 5.729 -0.723) 6.429 1.574 ( 5.317 9.518 0.702) 10.925 2.051 ( 3.643 2.026 4.804) 6.360 2.532 ( -1.396 7.697 -1.993) 8.073 2.810 ( -1.608 -5.320 -3.247) 6.436 2.963 ( 4.842 -5.535 -4.452) 8.597 3.184 ( -3.523 6.010 6.150) 9.293 3.287 ( 0.882 3.487 4.946) 6.115 3.595 ( -7.755 3.216 1.322) 8.499 3.638 ( -0.865 -1.074 -3.226) 3.509 3.826 ( 2.625 2.019 -2.314) 4.041 4.104 ( 1.724 -7.035 -3.027) 7.850======================= Grid point 33 (25/231) =======================q-point: ( 0.54 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.394 ( 1.290 2.735 -1.090) 3.214 1.713 ( 1.045 5.824 0.671) 5.955 2.110 ( 0.269 -2.174 4.292) 4.819 2.586 ( -1.665 8.575 -6.351) 10.800 2.678 ( -1.621 -3.417 -0.474) 3.812 3.022 ( -1.684 3.240 3.017) 4.737 3.173 ( 0.463 2.161 -2.459) 3.307 3.310 ( -1.512 2.400 0.508) 2.882 3.486 ( -7.208 2.481 2.772) 8.111 3.667 ( 2.397 0.093 0.264) 2.413 3.884 ( 3.016 -0.803 -1.319) 3.389 4.077 ( 3.041 -5.529 -0.392) 6.323======================= Grid point 34 (26/231) =======================q-point: (-0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.396 ( -1.567 -0.643 -1.171) 2.059 1.720 ( -4.854 1.143 1.634) 5.247 2.029 ( -3.646 -4.389 -3.432) 6.659 2.624 ( -2.709 9.828 -4.428) 11.115 2.708 ( 4.301 -0.211 3.466) 5.528 2.968 ( -6.070 4.096 -0.594) 7.346 3.222 ( 0.864 -2.456 0.716) 2.700 3.317 ( -2.904 5.499 1.469) 6.390 3.439 ( -1.269 5.113 -1.478) 5.471 3.688 ( 0.836 -1.492 2.279) 2.849 3.883 ( 0.074 -2.828 -1.309) 3.117 4.106 ( 5.443 -4.643 2.344) 7.528======================= Grid point 35 (27/231) =======================q-point: (-0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.343 ( -2.606 -2.443 1.552) 3.894 1.579 ( -10.361 -2.391 1.624) 10.756 1.956 ( 0.171 -1.757 -4.074) 4.440 2.593 ( -9.662 7.831 2.769) 12.741 2.806 ( 3.214 1.876 -3.966) 5.439 2.953 ( 3.604 -0.627 -2.937) 4.692 3.157 ( -5.101 -0.860 -1.339) 5.344 3.227 ( -8.925 -1.998 3.070) 9.647 3.547 ( 2.350 10.788 -3.478) 11.576 3.711 ( 2.105 -0.978 3.600) 4.283 3.853 ( -0.676 -1.022 0.457) 1.308 4.174 ( 7.585 -5.586 3.737) 10.134======================= Grid point 36 (28/231) =======================q-point: (-0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.222 ( -10.994 -3.432 3.275) 11.974 1.408 ( -6.490 -0.885 0.742) 6.592 1.948 ( -0.294 -0.121 -0.010) 0.318 2.515 ( -7.460 5.976 2.255) 9.821 2.744 ( -7.805 -4.510 -5.633) 10.630 3.022 ( -4.454 2.519 -6.842) 8.544 3.024 ( 1.120 -1.319 0.821) 1.916 3.135 ( 0.728 -2.544 3.645) 4.505 3.672 ( 3.458 6.624 -1.904) 7.711 3.711 ( -2.715 -0.623 1.231) 3.045 3.851 ( 0.057 0.334 1.039) 1.093 4.296 ( 10.247 -2.900 3.596) 11.240======================= Grid point 37 (29/231) =======================q-point: (-0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.965 ( -15.717 0.000 0.000) 15.717 1.282 ( -9.980 0.000 0.000) 9.980 1.876 ( -10.747 0.000 0.000) 10.747 2.477 ( -1.916 0.000 0.000) 1.916 2.537 ( -6.888 0.000 0.000) 6.888 2.969 ( -0.916 0.000 0.000) 0.916 3.024 ( -1.178 0.000 0.000) 1.178 3.184 ( 3.752 -0.000 -0.000) 3.752 3.631 ( -5.940 0.000 0.000) 5.940 3.765 ( 2.043 -0.000 -0.000) 2.043 3.878 ( 4.840 -0.000 -0.000) 4.840 4.465 ( 9.559 -0.000 -0.000) 9.559======================= Grid point 42 (30/231) =======================q-point: ( 0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.105 ( -0.000 14.556 5.022) 15.399 1.196 ( -0.000 15.045 2.654) 15.277 1.729 ( 0.000 20.956 -2.230) 21.075 2.221 ( 0.000 -2.003 -4.584) 5.002 2.689 ( 0.000 0.126 -3.122) 3.125 2.778 ( -0.000 -6.243 5.745) 8.484 3.062 ( -0.000 1.283 0.165) 1.294 3.235 ( -0.000 1.976 0.748) 2.113 3.540 ( 0.000 8.320 -4.508) 9.462 3.647 ( 0.000 -6.457 -1.014) 6.536 3.967 ( -0.000 -7.512 1.559) 7.672 4.659 ( 0.000 -4.571 -0.633) 4.614======================= Grid point 43 (31/231) =======================q-point: ( 0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.251 ( -0.310 15.061 4.746) 15.794 1.297 ( -2.819 8.629 -1.898) 9.274 1.873 ( -0.730 12.233 -5.248) 13.331 2.322 ( 11.416 0.425 -2.305) 11.654 2.673 ( -4.427 -3.270 6.470) 8.494 2.755 ( 4.758 4.242 -0.499) 6.394 3.082 ( 0.911 -2.103 -1.132) 2.556 3.272 ( 0.959 2.333 3.960) 4.695 3.610 ( 5.171 -9.314 -0.601) 10.670 3.617 ( 0.849 7.566 -3.663) 8.449 3.893 ( -2.522 -3.104 -0.295) 4.010 4.538 ( -7.900 -4.693 -1.946) 9.393======================= Grid point 44 (32/231) =======================q-point: ( 0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.302 ( -1.529 4.429 -2.009) 5.098 1.430 ( 1.720 15.191 5.002) 16.086 1.955 ( 1.359 5.466 -0.582) 5.662 2.498 ( 11.682 -2.021 -7.711) 14.142 2.601 ( -2.610 0.671 1.148) 2.929 2.973 ( 7.519 8.426 4.919) 12.318 3.029 ( -0.913 -4.068 0.565) 4.208 3.332 ( 0.679 3.418 6.126) 7.048 3.606 ( 3.920 -8.098 -1.563) 9.131 3.694 ( 1.954 4.108 -2.256) 5.078 3.828 ( -1.979 -0.416 -2.551) 3.255 4.309 ( -11.962 -4.149 -2.841) 12.976======================= Grid point 45 (33/231) =======================q-point: ( 0.46 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.350 ( 1.499 4.920 1.722) 5.423 1.627 ( 2.304 13.702 4.758) 14.686 2.020 ( 2.847 -0.519 4.797) 5.602 2.609 ( 1.993 3.508 -4.794) 6.265 2.658 ( 9.439 1.701 -7.656) 12.272 2.881 ( -4.492 -7.575 -1.944) 9.019 3.225 ( 5.565 6.570 5.526) 10.231 3.396 ( -2.145 5.414 7.368) 9.392 3.561 ( 1.389 -4.951 -3.609) 6.282 3.731 ( -1.116 1.098 -0.199) 1.578 3.816 ( 1.425 0.247 -3.094) 3.416 4.072 ( -8.528 -3.823 -2.109) 9.581======================= Grid point 46 (34/231) =======================q-point: ( 0.54 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.428 ( 0.279 4.544 2.627) 5.257 1.783 ( -0.065 9.662 3.510) 10.280 2.082 ( 3.150 -1.756 6.114) 7.098 2.638 ( -4.548 -3.082 -4.508) 7.107 2.696 ( 1.903 3.270 -5.901) 7.009 2.891 ( 11.043 2.640 -5.161) 12.472 3.307 ( -4.121 -2.747 -0.783) 5.014 3.357 ( -3.850 7.009 6.220) 10.131 3.616 ( 4.430 1.142 0.486) 4.601 3.653 ( -7.806 0.157 1.950) 8.048 3.842 ( 1.853 0.183 -2.553) 3.159 3.969 ( 1.167 -4.501 -0.509) 4.678======================= Grid point 47 (35/231) =======================q-point: (-0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.443 ( -3.072 1.871 0.821) 3.689 1.827 ( -3.915 4.750 2.573) 6.672 2.060 ( -4.521 -3.927 -0.770) 6.038 2.578 ( 4.527 -1.220 -0.374) 4.703 2.765 ( 0.072 7.328 -4.795) 8.758 3.116 ( 10.865 3.811 -1.841) 11.660 3.148 ( -9.500 -0.915 0.620) 9.565 3.395 ( -1.834 2.525 2.181) 3.807 3.532 ( -5.206 1.691 2.088) 5.858 3.671 ( 0.486 -0.754 0.952) 1.308 3.856 ( 0.647 0.249 -2.558) 2.650 3.977 ( 4.235 -5.076 1.515) 6.782======================= Grid point 48 (36/231) =======================q-point: (-0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.382 ( -4.082 -0.270 -0.303) 4.102 1.748 ( -9.598 0.472 1.612) 9.744 1.942 ( -2.276 -1.930 -2.584) 3.947 2.705 ( 8.106 0.360 0.512) 8.130 2.799 ( -3.268 7.242 -1.470) 8.080 2.970 ( -8.006 -3.241 -0.724) 8.667 3.243 ( -3.216 3.880 -0.006) 5.039 3.342 ( -3.635 -2.982 2.581) 5.364 3.572 ( 3.269 7.443 -3.273) 8.764 3.657 ( 1.795 -3.542 2.957) 4.951 3.863 ( -0.454 2.029 -1.249) 2.425 4.010 ( 5.505 -5.642 1.824) 8.091======================= Grid point 49 (37/231) =======================q-point: (-0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.322 ( -3.012 0.000 0.000) 3.012 1.559 ( -11.513 0.000 0.000) 11.513 1.927 ( 1.157 -0.000 -0.000) 1.157 2.709 ( -8.986 0.000 0.000) 8.986 2.808 ( -3.242 0.000 0.000) 3.242 2.906 ( 6.869 -0.000 -0.000) 6.869 3.174 ( -4.703 0.000 0.000) 4.703 3.194 ( -11.162 0.000 0.000) 11.162 3.653 ( 2.242 -0.000 -0.000) 2.242 3.712 ( 3.038 -0.000 -0.000) 3.038 3.864 ( -0.580 0.000 0.000) 0.580 4.105 ( 9.413 -0.000 -0.000) 9.413======================= Grid point 56 (38/231) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.354 ( 0.000 9.189 -2.638) 9.560 1.411 ( 0.000 5.327 -2.598) 5.927 1.971 ( 0.000 5.714 -4.889) 7.520 2.235 ( -0.000 4.328 3.473) 5.549 2.674 ( -0.000 -6.219 5.001) 7.980 2.793 ( -0.000 11.153 3.386) 11.656 3.056 ( 0.000 -0.438 -3.951) 3.976 3.296 ( -0.000 2.713 2.293) 3.552 3.455 ( -0.000 -11.559 1.459) 11.650 3.675 ( 0.000 7.082 -2.997) 7.690 3.891 ( 0.000 -1.450 -1.288) 1.939 4.550 ( 0.000 -5.491 -2.036) 5.857======================= Grid point 57 (39/231) =======================q-point: ( 0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.338 ( -2.694 0.786 -5.346) 6.037 1.525 ( 5.675 8.038 -0.693) 9.864 1.979 ( -0.225 -0.190 -0.051) 0.299 2.335 ( 3.567 3.416 1.136) 5.068 2.644 ( -0.382 1.358 1.153) 1.822 2.982 ( 4.644 12.153 5.406) 14.089 3.015 ( -1.427 -2.322 -2.533) 3.721 3.346 ( 1.856 2.144 2.224) 3.604 3.405 ( 6.134 -10.050 1.507) 11.870 3.728 ( -0.179 5.194 -2.261) 5.667 3.855 ( -2.157 -0.792 -2.622) 3.486 4.426 ( -7.018 -5.019 -2.376) 8.950======================= Grid point 58 (40/231) =======================q-point: ( 0.46 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.339 ( 3.136 1.361 -0.239) 3.427 1.722 ( 6.285 9.618 2.343) 11.726 1.974 ( 1.668 -3.467 3.413) 5.143 2.416 ( 5.245 -0.191 -3.762) 6.457 2.707 ( 0.702 9.410 -1.967) 9.639 2.892 ( -4.717 -5.793 -2.808) 7.981 3.218 ( 4.869 7.544 5.849) 10.716 3.395 ( 6.533 -3.689 -2.000) 7.765 3.470 ( 4.148 -0.006 4.916) 6.432 3.743 ( -1.314 1.295 -2.241) 2.903 3.804 ( -1.559 -0.088 -2.411) 2.873 4.222 ( -10.538 -3.028 -1.940) 11.135======================= Grid point 59 (41/231) =======================q-point: ( 0.54 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.440 ( 4.179 2.645 2.680) 5.625 1.913 ( 1.129 10.713 4.227) 11.572 2.006 ( 4.891 -2.819 5.709) 8.029 2.516 ( 10.326 -2.091 -6.738) 12.506 2.677 ( -6.740 -6.300 -3.236) 9.777 2.868 ( 1.827 11.161 -3.897) 11.962 3.273 ( 1.035 -5.397 -0.150) 5.497 3.509 ( 0.971 3.272 4.830) 5.915 3.546 ( 3.939 4.354 1.969) 6.193 3.728 ( 0.639 -1.486 -1.365) 2.117 3.766 ( -1.153 -2.840 -1.540) 3.430 4.030 ( -8.382 -0.069 -1.039) 8.446======================= Grid point 60 (42/231) =======================q-point: ( 0.62 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.505 ( -0.440 1.492 1.652) 2.270 1.969 ( -3.976 5.997 3.410) 7.962 2.074 ( -0.405 -1.679 1.564) 2.330 2.517 ( -1.112 -3.555 -2.065) 4.259 2.691 ( 11.902 -0.394 -3.790) 12.497 3.016 ( 4.576 9.446 -3.109) 10.947 3.203 ( -1.414 -6.610 0.067) 6.760 3.513 ( -5.929 4.520 3.714) 8.330 3.637 ( -4.921 0.066 0.812) 4.988 3.653 ( 0.895 -0.744 1.100) 1.601 3.784 ( 6.386 -2.465 -2.777) 7.387 3.941 ( -2.985 0.151 0.351) 3.009======================= Grid point 61 (43/231) =======================q-point: (-0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.465 ( -4.723 0.000 0.000) 4.723 1.917 ( -8.151 0.000 0.000) 8.151 1.980 ( -4.418 0.000 0.000) 4.418 2.570 ( 7.186 -0.000 -0.000) 7.186 2.827 ( 3.494 -0.000 -0.000) 3.494 3.094 ( -6.647 0.000 0.000) 6.647 3.207 ( 10.895 -0.000 -0.000) 10.895 3.396 ( -8.328 0.000 0.000) 8.328 3.606 ( -0.263 0.000 0.000) 0.263 3.629 ( -2.179 0.000 0.000) 2.179 3.883 ( 5.953 -0.000 -0.000) 5.953 3.900 ( -1.771 0.000 0.000) 1.771======================= Grid point 70 (44/231) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.367 ( 0.000 -5.058 -7.019) 8.652 1.441 ( 0.000 3.275 -5.764) 6.629 1.949 ( -0.000 -5.010 0.652) 5.052 2.419 ( -0.000 9.196 8.660) 12.631 2.667 ( 0.000 4.737 -0.191) 4.740 2.996 ( 0.000 -2.571 -6.003) 6.530 3.096 ( -0.000 13.852 5.708) 14.982 3.243 ( -0.000 -10.994 3.508) 11.540 3.358 ( -0.000 2.123 1.745) 2.748 3.771 ( 0.000 3.818 -1.612) 4.144 3.856 ( 0.000 -0.948 -3.464) 3.591 4.426 ( 0.000 -5.297 -2.330) 5.787======================= Grid point 71 (45/231) =======================q-point: ( 0.46 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.287 ( 1.578 -2.554 -2.674) 4.020 1.573 ( 12.064 0.508 -4.760) 12.979 1.910 ( 1.490 -5.064 1.256) 5.426 2.486 ( -4.733 8.133 6.597) 11.491 2.768 ( 2.728 9.484 -0.725) 9.895 2.902 ( -3.935 -5.024 -4.877) 8.032 3.194 ( 5.044 -10.306 0.415) 11.482 3.268 ( 2.685 10.115 5.324) 11.742 3.422 ( 4.303 2.363 2.409) 5.468 3.778 ( -1.691 0.456 -2.219) 2.827 3.825 ( -1.239 0.160 -2.412) 2.717 4.322 ( -5.603 -3.728 -1.775) 6.960======================= Grid point 72 (46/231) =======================q-point: ( 0.54 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.361 ( 6.962 0.378 0.986) 7.042 1.814 ( 15.738 0.860 -0.613) 15.773 1.922 ( 3.741 -2.066 0.434) 4.296 2.488 ( -4.538 5.974 3.241) 8.172 2.719 ( -6.680 -6.387 -3.197) 9.780 2.938 ( 2.673 11.494 -1.967) 11.963 3.163 ( 2.993 -10.025 -0.175) 10.464 3.432 ( 7.172 3.792 2.681) 8.544 3.539 ( 4.861 2.039 1.869) 5.593 3.719 ( -3.042 -1.006 -2.369) 3.985 3.800 ( -2.153 0.044 -0.177) 2.160 4.170 ( -8.301 -1.161 -0.877) 8.427======================= Grid point 73 (47/231) =======================q-point: (-0.38 -0.62 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.476 ( 4.850 -0.000 -0.000) 4.850 1.985 ( 3.949 -0.000 -0.000) 3.949 2.058 ( 7.920 -0.000 -0.000) 7.920 2.499 ( 4.361 -0.000 -0.000) 4.361 2.553 ( -6.172 0.000 0.000) 6.172 3.048 ( 0.584 -0.000 -0.000) 0.584 3.133 ( 2.613 -0.000 -0.000) 2.613 3.593 ( 6.968 -0.000 -0.000) 6.968 3.634 ( 5.652 -0.000 -0.000) 5.652 3.644 ( -4.415 0.000 0.000) 4.415 3.736 ( -5.291 0.000 0.000) 5.291 4.030 ( -6.869 0.000 0.000) 6.869======================= Grid point 85 (48/231) =======================q-point: ( 0.46 0.46 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.220 ( 0.000 -4.169 -3.317) 5.328 1.448 ( 0.000 0.714 -2.537) 2.635 1.853 ( -0.000 -3.511 0.695) 3.579 2.656 ( -0.000 8.119 8.265) 11.586 2.819 ( 0.000 9.666 -2.051) 9.881 2.876 ( 0.000 -5.114 -6.968) 8.643 3.041 ( -0.000 -10.158 2.686) 10.507 3.366 ( -0.000 7.362 4.390) 8.572 3.396 ( -0.000 0.802 0.620) 1.013 3.780 ( 0.000 -1.315 -2.609) 2.922 3.832 ( 0.000 0.576 -1.039) 1.188 4.333 ( 0.000 -2.417 -1.028) 2.627======================= Grid point 86 (49/231) =======================q-point: (-0.46 -0.54 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.244 ( 5.652 -0.000 -0.000) 5.652 1.556 ( 11.933 -0.000 -0.000) 11.933 1.856 ( 2.283 -0.000 -0.000) 2.283 2.650 ( -6.693 0.000 0.000) 6.693 2.772 ( -4.957 0.000 0.000) 4.957 2.956 ( 5.655 -0.000 -0.000) 5.655 3.013 ( 3.525 -0.000 -0.000) 3.525 3.387 ( 1.115 -0.000 -0.000) 1.115 3.472 ( 4.495 -0.000 -0.000) 4.495 3.752 ( -1.746 0.000 0.000) 1.746 3.827 ( -0.920 0.000 0.000) 0.920 4.276 ( -4.884 0.000 0.000) 4.884======================= Grid point 187 (50/231) =======================q-point: ( 0.08 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.184 ( -0.000 0.000 19.219) 19.219 0.184 ( -0.000 0.000 19.219) 19.219 0.276 ( -0.000 0.000 28.907) 28.907 2.573 ( 0.000 -0.000 -7.825) 7.825 2.573 ( 0.000 -0.000 -7.825) 7.825 2.823 ( -0.000 0.000 5.912) 5.912 2.823 ( -0.000 0.000 5.912) 5.912 3.240 ( -0.000 0.000 0.090) 0.090 3.240 ( -0.000 0.000 0.090) 0.090 3.393 ( 0.000 -0.000 -6.497) 6.497 4.365 ( -0.000 0.000 4.190) 4.190 4.920 ( 0.000 -0.000 -0.947) 0.947======================= Grid point 188 (51/231) =======================q-point: ( 0.15 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.285 ( 9.036 5.217 6.494) 12.290 0.353 ( 10.960 6.328 7.299) 14.610 0.807 ( 23.991 13.851 14.367) 31.207 2.499 ( -1.694 -0.978 -11.148) 11.318 2.615 ( 0.840 0.485 -1.665) 1.927 2.772 ( -1.256 -0.725 -0.025) 1.450 3.009 ( 7.089 4.093 9.502) 12.541 3.260 ( 0.816 0.471 1.419) 1.703 3.356 ( 1.135 0.655 -9.683) 9.771 3.711 ( 7.503 4.332 -9.662) 12.977 4.353 ( -4.664 -2.693 1.933) 5.721 4.742 ( -7.028 -4.058 0.602) 8.138======================= Grid point 189 (52/231) =======================q-point: ( 0.23 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.555 ( 13.238 7.643 -0.559) 15.296 0.649 ( 13.319 7.690 -1.602) 15.463 1.333 ( 18.498 10.680 3.086) 21.581 2.481 ( 3.266 1.886 -4.453) 5.835 2.588 ( -3.471 -2.004 6.822) 7.912 2.784 ( 3.099 1.789 -7.877) 8.652 3.168 ( 2.980 1.720 10.260) 10.821 3.284 ( 0.785 0.453 2.090) 2.278 3.392 ( 4.890 2.823 -7.194) 9.146 3.775 ( 1.063 0.614 -0.038) 1.228 4.174 ( -11.079 -6.397 2.916) 13.121 4.583 ( -6.166 -3.560 -7.384) 10.257======================= Grid point 190 (53/231) =======================q-point: ( 0.31 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.870 ( 14.568 8.411 -3.465) 17.175 0.927 ( 11.807 6.817 -6.168) 14.964 1.641 ( 9.754 5.632 -6.918) 13.218 2.524 ( -3.990 -2.304 8.853) 9.981 2.652 ( 10.938 6.315 6.956) 14.420 2.846 ( 4.380 2.529 -8.839) 10.184 3.200 ( -2.408 -1.390 9.997) 10.377 3.308 ( 0.675 0.389 2.165) 2.301 3.513 ( 6.385 3.687 -4.475) 8.625 3.754 ( -5.622 -3.246 3.487) 7.369 3.912 ( -9.730 -5.617 -0.288) 11.239 4.422 ( -5.003 -2.888 -10.918) 12.352======================= Grid point 191 (54/231) =======================q-point: ( 0.38 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.140 ( 8.865 5.118 -7.854) 12.902 1.182 ( 13.717 7.920 -5.078) 16.634 1.809 ( 8.167 4.715 -5.140) 10.740 2.468 ( -3.487 -2.013 9.302) 10.136 2.922 ( 4.606 2.660 -7.955) 9.569 2.941 ( 9.110 5.260 9.248) 14.006 3.149 ( -3.804 -2.196 11.788) 12.580 3.327 ( 0.405 0.234 2.001) 2.055 3.480 ( -14.663 -8.466 0.464) 16.938 3.635 ( 4.345 2.508 -3.580) 6.163 3.802 ( -1.665 -0.961 -4.069) 4.500 4.307 ( -2.341 -1.351 -8.403) 8.827======================= Grid point 192 (55/231) =======================q-point: ( 0.46 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.292 ( 6.548 3.780 -5.932) 9.610 1.447 ( 10.654 6.151 -5.740) 13.575 2.001 ( 9.109 5.259 -1.328) 10.602 2.420 ( -3.297 -1.903 8.765) 9.556 2.933 ( -8.715 -5.031 5.967) 11.699 3.001 ( 4.183 2.415 -6.298) 7.937 3.110 ( -9.721 -5.613 1.993) 11.401 3.290 ( 2.532 1.462 5.923) 6.605 3.337 ( -0.087 -0.050 1.872) 1.875 3.665 ( 0.496 0.286 -3.734) 3.777 3.833 ( 4.994 2.883 -3.518) 6.754 4.245 ( -1.823 -1.053 -4.058) 4.572======================= Grid point 193 (56/231) =======================q-point: ( 0.54 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.395 ( 3.444 1.988 -3.726) 5.450 1.618 ( 5.561 3.211 -4.784) 8.007 2.167 ( 4.374 2.525 -3.403) 6.090 2.369 ( -3.316 -1.915 6.385) 7.445 2.759 ( -4.540 -2.621 1.408) 5.428 2.918 ( -6.485 -3.744 3.758) 8.379 3.067 ( 2.857 1.649 -3.861) 5.078 3.335 ( -0.579 -0.334 1.617) 1.750 3.341 ( -0.007 -0.004 1.237) 1.237 3.690 ( 1.682 0.971 0.167) 1.949 3.940 ( 3.823 2.207 -1.950) 4.826 4.198 ( -0.972 -0.561 -0.398) 1.191======================= Grid point 194 (57/231) =======================q-point: (-0.38 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.419 ( -0.341 -0.197 -1.189) 1.253 1.658 ( -1.476 -0.852 -1.264) 2.121 2.146 ( -3.545 -2.047 -6.042) 7.299 2.316 ( -2.164 -1.249 1.401) 2.865 2.738 ( -0.286 -0.165 1.456) 1.493 2.913 ( 6.640 3.833 1.794) 7.874 3.101 ( 0.593 0.343 -0.654) 0.947 3.304 ( -3.477 -2.008 -2.420) 4.688 3.323 ( -0.699 -0.403 0.693) 1.063 3.720 ( 0.544 0.314 2.849) 2.917 3.948 ( -2.202 -1.271 -0.918) 2.703 4.236 ( 3.563 2.057 3.168) 5.193======================= Grid point 195 (58/231) =======================q-point: (-0.31 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.391 ( -2.448 -1.413 4.202) 5.064 1.541 ( -8.858 -5.114 3.160) 10.706 2.027 ( -5.277 -3.047 0.391) 6.106 2.290 ( 0.351 0.203 -4.155) 4.175 2.764 ( 3.650 2.107 -8.238) 9.254 3.089 ( -2.142 -1.237 -2.414) 3.456 3.090 ( -1.670 -0.964 2.571) 3.214 3.199 ( 4.548 2.626 -2.454) 5.797 3.308 ( -0.678 -0.391 -0.761) 1.091 3.738 ( -0.247 -0.142 3.315) 3.327 3.886 ( -2.532 -1.462 1.894) 3.484 4.344 ( 4.358 2.516 5.513) 7.465======================= Grid point 196 (59/231) =======================q-point: (-0.23 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.293 ( -13.623 -7.865 5.745) 16.746 1.303 ( -7.858 -4.537 8.305) 12.301 1.928 ( -5.002 -2.888 6.503) 8.698 2.305 ( 2.490 1.438 -7.313) 7.858 2.765 ( -6.337 -3.658 -8.785) 11.433 2.914 ( 0.187 0.108 -11.139) 11.141 3.048 ( -2.928 -1.690 4.863) 5.923 3.286 ( -0.828 -0.478 -1.930) 2.154 3.456 ( 12.627 7.290 -1.249) 14.634 3.694 ( -4.293 -2.479 1.833) 5.286 3.868 ( 0.200 0.116 2.678) 2.688 4.468 ( 4.754 2.745 7.319) 9.149======================= Grid point 197 (60/231) =======================q-point: (-0.15 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.979 ( -15.295 -8.831 7.230) 19.084 1.082 ( -13.414 -7.744 8.576) 17.704 1.732 ( -15.745 -9.090 2.136) 18.305 2.354 ( 3.934 2.271 -8.665) 9.783 2.606 ( -2.561 -1.479 2.691) 3.999 2.950 ( 3.319 1.916 -14.173) 14.682 2.993 ( -3.331 -1.923 6.343) 7.418 3.260 ( -0.772 -0.446 -2.561) 2.712 3.578 ( -5.725 -3.305 0.958) 6.679 3.688 ( 6.334 3.657 -3.154) 7.965 3.931 ( 6.343 3.662 1.721) 7.524 4.600 ( 4.569 2.638 6.804) 8.610======================= Grid point 198 (61/231) =======================q-point: (-0.08 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.659 ( -14.738 -8.509 9.136) 19.315 0.770 ( -15.856 -9.154 8.147) 20.040 1.244 ( -25.073 -14.476 -3.666) 29.183 2.425 ( 4.677 2.700 -9.279) 10.736 2.639 ( 1.700 0.981 10.604) 10.784 2.932 ( -1.467 -0.847 -13.088) 13.198 2.938 ( -3.408 -1.967 7.245) 8.245 3.239 ( -0.338 -0.195 -2.445) 2.476 3.463 ( -3.714 -2.144 -1.307) 4.483 3.742 ( 1.067 0.616 -2.277) 2.589 4.147 ( 10.144 5.856 0.276) 11.716 4.708 ( 3.242 1.872 4.539) 5.883======================= Grid point 201 (62/231) =======================q-point: ( 0.15 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.443 ( -0.000 20.068 2.717) 20.251 0.509 ( -0.000 12.684 14.652) 19.379 0.748 ( -0.000 21.935 16.778) 27.616 2.412 ( 0.000 -5.349 -9.700) 11.077 2.654 ( 0.000 5.621 -10.484) 11.896 2.846 ( -0.000 -0.264 8.004) 8.008 2.947 ( -0.000 3.842 6.165) 7.264 3.220 ( 0.000 -0.814 -1.010) 1.298 3.327 ( 0.000 2.104 -10.463) 10.672 3.664 ( 0.000 8.815 -9.280) 12.799 4.353 ( -0.000 -6.236 3.368) 7.088 4.802 ( -0.000 -4.201 1.235) 4.378======================= Grid point 202 (63/231) =======================q-point: ( 0.23 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.585 ( -4.328 14.445 12.843) 19.807 0.683 ( 3.278 20.572 -1.579) 20.891 1.188 ( 14.955 17.161 6.407) 23.647 2.378 ( 4.961 -3.299 -6.676) 8.948 2.656 ( -1.631 2.921 -4.370) 5.503 2.784 ( -4.264 0.682 1.936) 4.732 3.121 ( 7.970 1.232 8.192) 11.496 3.240 ( 2.754 -1.622 0.188) 3.202 3.344 ( 2.128 4.799 -8.784) 10.233 3.733 ( 3.428 1.347 -3.637) 5.176 4.244 ( -4.764 -9.621 3.236) 11.213 4.678 ( -8.803 -2.224 -2.643) 9.456======================= Grid point 203 (64/231) =======================q-point: ( 0.31 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.758 ( 4.452 12.758 6.553) 15.018 0.930 ( 4.440 17.391 -4.870) 18.597 1.535 ( 9.161 10.757 -5.641) 15.214 2.511 ( 12.054 1.962 2.623) 12.491 2.617 ( -4.700 -0.044 6.730) 8.209 2.773 ( 2.788 1.664 -6.682) 7.429 3.223 ( 2.309 -2.128 5.133) 6.017 3.268 ( 1.485 -1.529 2.583) 3.349 3.447 ( 5.159 5.872 -4.316) 8.929 3.780 ( 1.737 -0.040 0.066) 1.738 4.033 ( -9.507 -8.995 2.216) 13.274 4.473 ( -9.445 -2.979 -7.738) 12.568======================= Grid point 204 (65/231) =======================q-point: ( 0.38 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.993 ( 7.802 9.368 0.417) 12.198 1.148 ( 5.674 13.518 -5.783) 15.760 1.732 ( 6.657 8.879 -6.618) 12.921 2.548 ( -4.395 -1.320 8.273) 9.461 2.760 ( 10.885 -0.414 -3.164) 11.343 2.893 ( 8.457 7.358 3.468) 11.734 3.223 ( 0.121 -4.673 4.817) 6.712 3.261 ( -1.419 -2.812 4.531) 5.518 3.572 ( 4.426 4.707 -4.071) 7.636 3.724 ( -11.641 -1.307 2.863) 12.059 3.822 ( -4.278 -2.938 -2.452) 5.740 4.288 ( -3.732 -4.218 -8.951) 10.575======================= Grid point 205 (66/231) =======================q-point: ( 0.46 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.187 ( 6.776 5.800 -3.772) 9.684 1.370 ( 7.299 11.256 -3.458) 13.854 1.926 ( 7.213 8.876 -1.871) 11.589 2.494 ( -3.522 -1.175 7.702) 8.551 2.869 ( 5.946 -2.250 -6.014) 8.751 3.070 ( -1.729 0.105 -0.099) 1.735 3.157 ( -2.284 -6.364 5.527) 8.733 3.243 ( 1.787 1.990 8.451) 8.864 3.513 ( -11.942 5.020 1.136) 13.004 3.641 ( 0.866 -0.022 -4.230) 4.318 3.775 ( 2.248 1.497 -4.129) 4.934 4.209 ( 0.883 -4.355 -4.612) 6.404======================= Grid point 206 (67/231) =======================q-point: ( 0.54 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.322 ( 5.110 3.367 -4.183) 7.413 1.569 ( 5.083 8.418 -3.048) 10.295 2.110 ( 4.879 4.740 0.531) 6.823 2.453 ( -3.312 1.118 4.490) 5.690 2.792 ( -5.117 -7.465 -2.793) 9.472 3.023 ( -1.389 -1.715 -0.452) 2.253 3.074 ( -4.234 4.623 1.703) 6.496 3.310 ( 0.470 -0.650 2.162) 2.306 3.426 ( -5.332 4.076 2.422) 7.136 3.659 ( 2.783 0.701 -0.669) 2.947 3.867 ( 5.545 2.066 -2.692) 6.501 4.174 ( 0.936 -4.157 -1.189) 4.423======================= Grid point 207 (68/231) =======================q-point: (-0.38 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.391 ( 2.020 0.456 -3.794) 4.322 1.672 ( 0.347 4.141 -2.064) 4.640 2.123 ( -2.709 -4.187 -2.937) 5.788 2.432 ( -4.025 5.827 -1.141) 7.173 2.734 ( 3.456 -1.219 2.905) 4.676 2.914 ( -6.634 0.933 4.040) 7.824 3.142 ( 1.376 7.755 -3.936) 8.805 3.290 ( -0.802 -2.742 1.020) 3.033 3.389 ( -3.837 2.012 1.308) 4.526 3.709 ( 1.765 0.027 2.099) 2.742 3.932 ( 1.672 -1.657 -2.332) 3.314 4.178 ( 3.882 -2.066 2.081) 4.865======================= Grid point 208 (69/231) =======================q-point: (-0.31 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.392 ( 0.512 -1.765 -0.575) 1.926 1.638 ( -6.195 -1.467 1.279) 6.494 2.012 ( -1.219 -5.526 -3.825) 6.830 2.413 ( -6.588 8.833 -1.840) 11.172 2.754 ( -1.735 1.569 -1.089) 2.580 2.949 ( 7.619 -0.402 0.533) 7.648 3.207 ( -4.456 3.832 -1.354) 6.031 3.216 ( -3.788 -0.817 1.148) 4.041 3.354 ( -1.515 4.073 -1.545) 4.612 3.738 ( 1.126 -0.517 3.379) 3.599 3.900 ( -1.006 -2.826 -0.334) 3.018 4.265 ( 6.548 -1.826 3.911) 7.842======================= Grid point 209 (70/231) =======================q-point: (-0.23 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.359 ( -3.874 -5.709 6.187) 9.267 1.457 ( -9.485 -4.431 2.025) 10.662 1.965 ( 0.115 -2.094 0.117) 2.100 2.372 ( -6.753 8.036 -0.796) 10.526 2.754 ( 0.281 1.383 -9.318) 9.424 2.978 ( -9.414 -2.698 -5.315) 11.142 3.060 ( 1.682 -2.362 -0.462) 2.936 3.220 ( 0.713 -2.649 4.974) 5.680 3.449 ( 2.986 12.555 -2.826) 13.211 3.738 ( -2.048 -1.325 1.675) 2.959 3.869 ( -0.013 -1.388 1.712) 2.205 4.381 ( 7.772 -2.405 5.211) 9.662======================= Grid point 210 (71/231) =======================q-point: (-0.15 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.113 ( -13.514 -11.461 7.557) 19.264 1.301 ( -9.959 -1.623 2.775) 10.465 1.908 ( -8.254 -2.680 2.558) 9.048 2.356 ( -2.785 6.868 -3.229) 8.084 2.631 ( -5.303 -5.327 -2.384) 7.886 2.889 ( 0.910 3.628 -11.524) 12.116 3.051 ( -1.869 -0.710 4.629) 5.042 3.224 ( 1.920 -3.088 0.480) 3.668 3.642 ( 5.230 9.846 -2.473) 11.420 3.654 ( -5.232 -1.858 0.019) 5.552 3.880 ( 2.369 -0.203 1.474) 2.797 4.512 ( 8.075 -2.221 4.641) 9.575======================= Grid point 211 (72/231) =======================q-point: (-0.08 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.783 ( -14.093 -11.259 7.669) 19.601 1.066 ( -16.256 -1.872 1.770) 16.459 1.583 ( -23.629 -4.378 -1.027) 24.053 2.389 ( 0.798 6.063 -6.501) 8.926 2.592 ( 3.326 -4.402 7.906) 9.641 2.895 ( 0.304 1.179 -12.235) 12.296 3.033 ( -2.875 1.788 8.020) 8.706 3.227 ( 0.735 -0.535 -0.845) 1.241 3.525 ( -6.263 -1.613 -2.069) 6.790 3.745 ( 0.093 3.043 -1.662) 3.469 4.012 ( 10.367 2.808 0.942) 10.782 4.629 ( 6.792 -2.491 1.787) 7.452======================= Grid point 215 (73/231) =======================q-point: ( 0.23 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.846 ( -0.000 13.483 9.237) 16.344 0.855 ( -0.000 19.717 1.103) 19.747 1.274 ( -0.000 23.185 5.883) 23.919 2.262 ( 0.000 -3.883 -7.216) 8.194 2.658 ( 0.000 1.607 -9.875) 10.005 2.896 ( -0.000 -1.854 11.150) 11.303 3.035 ( -0.000 1.919 2.270) 2.973 3.210 ( -0.000 0.624 0.113) 0.634 3.359 ( 0.000 7.336 -8.346) 11.112 3.698 ( 0.000 0.067 -2.507) 2.508 4.185 ( -0.000 -11.913 3.283) 12.357 4.731 ( 0.000 -3.315 -2.139) 3.945======================= Grid point 216 (74/231) =======================q-point: ( 0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.961 ( -3.765 15.699 9.678) 18.823 1.046 ( 0.551 16.226 -2.787) 16.473 1.538 ( 3.734 17.229 -4.247) 18.133 2.313 ( 10.690 -0.522 -2.108) 10.908 2.661 ( 1.597 2.002 -4.253) 4.965 2.805 ( -6.688 -2.329 7.402) 10.244 3.129 ( 5.093 -2.739 0.783) 5.836 3.251 ( 2.540 1.200 4.058) 4.936 3.436 ( 2.348 8.593 -6.252) 10.883 3.715 ( 3.549 -1.812 -1.287) 4.187 4.044 ( -3.682 -11.224 1.973) 11.976 4.605 ( -9.001 -3.139 -4.134) 10.390======================= Grid point 217 (75/231) =======================q-point: ( 0.38 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.100 ( -2.381 15.434 7.576) 17.358 1.184 ( 2.830 11.256 -4.795) 12.558 1.725 ( 4.032 13.424 -7.304) 15.806 2.515 ( 11.974 -1.731 -6.016) 13.511 2.658 ( -4.815 -2.030 7.910) 9.480 2.828 ( 8.191 6.494 4.520) 11.388 3.138 ( 1.347 -5.814 -0.341) 5.978 3.308 ( 0.332 1.303 5.929) 6.080 3.548 ( 3.107 6.773 -4.280) 8.594 3.761 ( 3.767 -3.343 0.255) 5.043 3.870 ( -5.663 -6.767 -0.460) 8.836 4.367 ( -12.004 -3.150 -6.266) 13.903======================= Grid point 218 (76/231) =======================q-point: ( 0.46 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.210 ( 0.101 9.750 1.351) 9.844 1.374 ( 5.199 12.824 0.753) 13.859 1.912 ( 5.263 11.131 -2.694) 12.604 2.561 ( -3.103 -1.364 4.809) 5.883 2.677 ( 10.350 -2.942 -8.533) 13.733 3.033 ( -0.214 -5.480 -0.625) 5.520 3.116 ( 6.714 3.834 7.049) 10.463 3.333 ( -2.196 3.205 7.900) 8.804 3.617 ( 0.343 0.512 -4.275) 4.319 3.708 ( -4.102 -0.941 0.364) 4.225 3.781 ( -2.554 1.104 -3.198) 4.239 4.153 ( -4.629 -4.727 -4.964) 8.271======================= Grid point 219 (77/231) =======================q-point: ( 0.54 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.314 ( 1.297 7.376 0.611) 7.514 1.584 ( 4.169 11.297 1.197) 12.101 2.088 ( 4.746 5.473 2.675) 7.722 2.527 ( -2.341 2.622 0.943) 3.640 2.766 ( 1.421 -4.655 -5.707) 7.501 2.912 ( 3.601 -5.854 -5.895) 9.055 3.250 ( -2.869 5.419 7.117) 9.394 3.329 ( -3.535 0.654 3.718) 5.172 3.598 ( -0.648 1.118 -0.613) 1.430 3.620 ( -5.340 2.626 -0.343) 5.961 3.801 ( 3.213 2.678 -2.927) 5.105 4.083 ( 2.417 -6.246 -1.432) 6.848======================= Grid point 220 (78/231) =======================q-point: ( 0.62 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.383 ( -0.265 4.177 -0.969) 4.296 1.721 ( 0.320 7.227 0.806) 7.279 2.142 ( -2.578 -2.715 2.119) 4.302 2.529 ( -1.888 5.999 -5.069) 8.078 2.670 ( 0.874 -2.429 -0.976) 2.760 3.029 ( 6.332 2.794 -1.755) 7.140 3.167 ( -7.448 1.727 0.994) 7.710 3.320 ( -1.282 2.527 1.717) 3.313 3.511 ( -7.020 2.756 2.470) 7.936 3.675 ( 2.975 0.330 1.347) 3.282 3.866 ( 2.960 -0.671 -2.515) 3.942 4.080 ( 4.067 -5.018 0.942) 6.528======================= Grid point 221 (79/231) =======================q-point: (-0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.381 ( -1.616 0.491 -1.848) 2.503 1.739 ( -4.483 2.292 2.054) 5.438 2.004 ( -5.337 -5.348 -1.865) 7.782 2.569 ( -1.351 10.320 -6.691) 12.374 2.734 ( 5.278 -0.639 2.110) 5.720 2.973 ( -8.791 1.867 1.313) 9.083 3.218 ( 2.814 0.098 -1.305) 3.104 3.332 ( -1.873 6.848 1.378) 7.232 3.437 ( -4.785 2.463 1.056) 5.485 3.712 ( 1.767 -1.351 2.660) 3.468 3.866 ( 0.808 -2.609 -2.222) 3.521 4.129 ( 6.159 -4.696 2.442) 8.121======================= Grid point 222 (80/231) =======================q-point: (-0.23 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.353 ( -0.437 -1.998 0.459) 2.096 1.603 ( -10.973 -3.446 3.438) 12.004 1.929 ( 0.749 -0.969 -1.603) 2.017 2.598 ( -6.833 10.632 -2.474) 12.879 2.764 ( -2.115 0.509 -3.788) 4.369 2.935 ( 4.941 -1.190 -1.142) 5.209 3.137 ( -9.059 -0.974 -1.725) 9.273 3.280 ( -6.542 -2.271 6.731) 9.657 3.511 ( 2.809 11.005 -4.050) 12.058 3.740 ( 1.335 -1.197 2.419) 3.011 3.852 ( 0.491 -1.031 -0.553) 1.269 4.206 ( 8.394 -6.161 2.883) 10.804======================= Grid point 223 (81/231) =======================q-point: (-0.15 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.260 ( -9.867 -6.463 4.610) 12.664 1.407 ( -6.643 -1.212 -0.711) 6.790 1.950 ( 0.491 -0.182 0.399) 0.658 2.538 ( -7.994 5.814 1.986) 10.082 2.685 ( -6.266 -0.737 -6.648) 9.165 2.958 ( -8.323 3.494 -5.117) 10.376 3.028 ( 5.191 -0.467 0.120) 5.213 3.194 ( -1.998 -3.901 7.592) 8.766 3.650 ( 3.758 7.757 -2.578) 8.996 3.717 ( -3.128 -0.902 -0.012) 3.255 3.855 ( 0.345 -0.408 -0.207) 0.573 4.321 ( 10.510 -5.107 1.595) 11.793======================= Grid point 224 (82/231) =======================q-point: (-0.08 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.982 ( -15.329 -4.361 3.612) 16.342 1.268 ( -10.025 -1.655 -2.811) 10.542 1.852 ( -11.161 -1.816 -4.743) 12.263 2.499 ( -2.231 2.575 4.103) 5.333 2.551 ( -5.887 1.117 2.924) 6.667 2.897 ( -2.293 3.746 -9.196) 10.191 3.087 ( 0.874 0.589 7.131) 7.209 3.196 ( 2.523 -0.779 2.875) 3.904 3.620 ( -6.252 -0.465 -2.321) 6.685 3.764 ( 1.997 2.135 -0.284) 2.937 3.877 ( 5.295 -0.799 -0.184) 5.359 4.453 ( 9.457 -3.552 -2.443) 10.393======================= Grid point 229 (83/231) =======================q-point: ( 0.31 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.137 ( -0.000 11.902 1.633) 12.013 1.205 ( 0.000 14.486 -0.709) 14.504 1.695 ( 0.000 18.003 -5.187) 18.736 2.195 ( 0.000 0.351 -0.753) 0.831 2.655 ( 0.000 4.008 -1.589) 4.311 2.875 ( -0.000 -8.242 12.300) 14.806 3.048 ( 0.000 0.010 -2.884) 2.884 3.252 ( -0.000 2.391 2.474) 3.441 3.489 ( 0.000 9.627 -6.186) 11.443 3.643 ( -0.000 -5.582 0.280) 5.589 3.977 ( -0.000 -8.706 0.634) 8.729 4.636 ( 0.000 -4.221 -4.163) 5.928======================= Grid point 230 (84/231) =======================q-point: ( 0.38 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.238 ( -0.339 7.740 -5.285) 9.378 1.313 ( -0.801 12.970 3.042) 13.346 1.816 ( -0.372 14.159 -6.602) 15.627 2.298 ( 8.308 0.477 -2.235) 8.617 2.745 ( -4.694 -3.382 8.254) 10.080 2.785 ( 5.199 5.129 6.343) 9.674 3.063 ( 1.910 -3.059 -2.545) 4.414 3.310 ( 2.369 1.992 3.910) 4.987 3.576 ( 1.394 8.556 -4.889) 9.952 3.612 ( 4.323 -8.811 1.008) 9.866 3.885 ( -2.906 -4.235 -1.400) 5.324 4.505 ( -8.291 -3.983 -4.964) 10.452======================= Grid point 231 (85/231) =======================q-point: ( 0.46 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.276 ( 1.183 4.822 -3.038) 5.821 1.482 ( 1.786 14.968 5.226) 15.954 1.942 ( 2.587 9.477 -2.194) 10.066 2.423 ( 9.430 -1.597 -7.202) 11.973 2.630 ( -3.941 -2.875 4.574) 6.687 2.996 ( -0.663 -3.239 -0.710) 3.381 3.064 ( 7.851 6.898 7.087) 12.627 3.381 ( 1.992 2.410 4.179) 5.219 3.597 ( 1.861 -6.290 -0.424) 6.573 3.672 ( 3.709 2.823 -2.160) 5.137 3.800 ( -2.510 -0.755 -3.322) 4.232 4.273 ( -11.997 -2.909 -4.632) 13.185======================= Grid point 232 (86/231) =======================q-point: ( 0.54 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.367 ( 2.662 5.807 1.754) 6.624 1.677 ( 1.424 14.321 5.519) 15.413 2.061 ( 4.133 2.144 3.441) 5.789 2.555 ( 10.368 -3.935 -6.767) 12.991 2.606 ( -0.275 6.498 -2.803) 7.082 2.858 ( -4.963 -7.932 -2.981) 9.820 3.276 ( 4.147 4.626 4.998) 7.974 3.459 ( -1.138 4.506 5.918) 7.525 3.534 ( 0.734 -3.739 -2.002) 4.304 3.727 ( -0.040 1.279 -0.654) 1.437 3.785 ( 1.631 0.535 -3.437) 3.842 4.051 ( -7.855 -2.904 -2.278) 8.679======================= Grid point 233 (87/231) =======================q-point: ( 0.62 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.454 ( -0.455 4.949 2.570) 5.595 1.820 ( -1.333 10.218 4.321) 11.174 2.136 ( 2.038 -2.539 5.079) 6.033 2.590 ( -4.454 -0.834 -5.526) 7.147 2.642 ( 3.427 0.650 -5.418) 6.444 2.845 ( 10.918 3.548 -4.246) 12.240 3.298 ( -3.788 -3.364 -1.074) 5.179 3.416 ( -5.022 6.255 6.195) 10.135 3.624 ( 4.598 1.543 1.091) 4.971 3.668 ( -7.062 0.748 1.114) 7.189 3.815 ( 2.216 -0.394 -3.002) 3.752 3.968 ( 1.876 -3.895 0.241) 4.330======================= Grid point 234 (88/231) =======================q-point: (-0.31 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.452 ( -4.254 2.097 1.108) 4.870 1.857 ( -4.409 5.239 3.607) 7.740 2.054 ( -6.350 -5.829 -0.412) 8.630 2.572 ( 5.196 0.644 -1.096) 5.349 2.712 ( 0.847 7.404 -6.275) 9.742 3.096 ( 11.757 3.578 -2.188) 12.483 3.151 ( -8.372 -0.520 0.022) 8.388 3.423 ( -3.246 2.897 3.739) 5.736 3.555 ( -5.620 0.679 2.608) 6.233 3.681 ( 0.944 -1.055 1.259) 1.894 3.827 ( 1.168 0.071 -3.437) 3.630 3.992 ( 4.536 -4.750 1.643) 6.770======================= Grid point 235 (89/231) =======================q-point: (-0.23 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.384 ( -4.224 0.034 0.732) 4.287 1.773 ( -10.082 -1.268 3.552) 10.765 1.928 ( -1.904 -0.552 -0.390) 2.021 2.703 ( 7.275 2.056 -1.286) 7.669 2.765 ( -1.286 7.554 -5.232) 9.278 2.959 ( -9.333 -2.690 -1.676) 9.857 3.250 ( -2.717 3.013 1.301) 4.260 3.375 ( -3.011 -4.314 4.154) 6.703 3.543 ( 0.760 7.065 -2.535) 7.544 3.686 ( 2.870 -3.326 2.926) 5.278 3.846 ( 0.280 2.657 -2.291) 3.520 4.025 ( 5.511 -6.345 1.364) 8.514======================= Grid point 236 (90/231) =======================q-point: (-0.15 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.325 ( -3.209 -1.035 0.746) 3.453 1.566 ( -11.851 -1.400 1.577) 12.037 1.940 ( 1.094 1.302 2.691) 3.183 2.693 ( -8.995 -3.617 -3.287) 10.237 2.788 ( -2.937 7.159 -4.198) 8.804 2.904 ( 7.223 0.672 -0.541) 7.274 3.157 ( -9.233 2.292 -0.036) 9.513 3.247 ( -6.487 -4.984 7.526) 11.116 3.635 ( 2.971 3.265 -3.288) 5.504 3.720 ( 2.071 -2.334 1.218) 3.350 3.859 ( -0.603 0.522 -1.223) 1.460 4.101 ( 9.185 -2.488 -0.816) 9.551======================= Grid point 237 (91/231) =======================q-point: (-0.08 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.201 ( -10.807 -0.238 -1.166) 10.872 1.395 ( -8.154 0.612 -1.798) 8.372 1.947 ( -3.784 -0.187 -0.585) 3.833 2.503 ( -4.368 -5.158 0.059) 6.760 2.780 ( -5.940 7.473 1.008) 9.599 3.013 ( -8.692 3.441 -0.747) 9.378 3.055 ( 5.845 2.844 0.793) 6.548 3.160 ( -0.310 -4.388 8.183) 9.291 3.681 ( 2.346 -2.528 -0.961) 3.581 3.700 ( -1.385 -2.299 -0.435) 2.719 3.836 ( -0.036 -1.159 -2.160) 2.452 4.255 ( 9.436 0.677 -5.021) 10.710======================= Grid point 243 (92/231) =======================q-point: ( 0.38 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.316 ( 0.000 7.406 -5.124) 9.006 1.365 ( 0.000 3.455 -7.036) 7.839 1.916 ( 0.000 9.054 -6.303) 11.032 2.284 ( -0.000 6.560 6.835) 9.474 2.742 ( -0.000 -10.284 9.042) 13.694 2.846 ( -0.000 12.275 7.459) 14.364 3.011 ( 0.000 -1.026 -5.392) 5.488 3.318 ( -0.000 2.507 2.261) 3.376 3.473 ( -0.000 -10.777 2.265) 11.012 3.641 ( 0.000 8.092 -4.057) 9.052 3.873 ( 0.000 -2.260 -2.663) 3.493 4.516 ( 0.000 -4.796 -5.067) 6.976======================= Grid point 244 (93/231) =======================q-point: ( 0.46 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.287 ( -1.000 1.818 -5.268) 5.662 1.499 ( 9.140 5.723 -4.740) 11.780 1.973 ( 0.987 3.147 -1.114) 3.481 2.366 ( -1.060 5.947 5.274) 8.019 2.669 ( -1.577 -2.433 3.980) 4.924 2.973 ( -1.064 -3.550 -4.535) 5.857 3.055 ( 5.897 12.304 7.888) 15.760 3.360 ( 1.760 -1.114 1.122) 2.366 3.430 ( 5.706 -7.399 3.318) 9.915 3.702 ( -0.158 6.232 -3.312) 7.059 3.825 ( -2.190 -1.204 -3.667) 4.438 4.392 ( -6.889 -4.066 -4.689) 9.272======================= Grid point 245 (94/231) =======================q-point: ( 0.54 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.340 ( 5.016 2.601 0.385) 5.663 1.727 ( 10.310 7.546 -1.481) 12.861 2.008 ( 2.925 -2.670 3.757) 5.459 2.404 ( 0.383 2.296 1.306) 2.669 2.693 ( -0.533 8.524 -0.960) 8.595 2.859 ( -4.365 -6.466 -4.105) 8.816 3.271 ( 3.157 4.504 5.042) 7.462 3.383 ( 7.358 -3.074 -0.386) 7.984 3.514 ( 4.554 0.129 4.383) 6.321 3.716 ( -1.479 1.028 -3.258) 3.722 3.780 ( -0.954 1.356 -2.459) 2.966 4.197 ( -10.117 -2.114 -3.276) 10.842======================= Grid point 246 (95/231) =======================q-point: ( 0.62 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.464 ( 4.543 2.291 2.277) 5.574 1.940 ( 3.574 7.609 1.180) 8.489 2.067 ( 4.933 -2.196 6.770) 8.660 2.468 ( 7.205 -0.388 -3.099) 7.853 2.642 ( -6.657 -5.611 -3.887) 9.535 2.834 ( 1.349 11.528 -3.204) 12.041 3.272 ( 0.467 -5.975 -0.009) 5.993 3.548 ( 7.162 3.596 2.208) 8.313 3.567 ( -2.153 3.741 3.128) 5.331 3.706 ( 3.271 -2.833 -2.556) 5.026 3.760 ( -2.753 -1.267 -0.176) 3.036 4.017 ( -7.789 0.445 -1.584) 7.961======================= Grid point 247 (96/231) =======================q-point: ( 0.69 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.519 ( -0.590 0.273 1.313) 1.465 2.002 ( -2.733 4.289 3.249) 6.035 2.083 ( -3.319 -4.028 0.201) 5.223 2.497 ( 0.716 -1.681 -2.048) 2.744 2.665 ( 10.532 2.540 -1.733) 10.971 2.988 ( 4.953 10.515 -2.491) 11.887 3.204 ( -1.573 -5.521 0.095) 5.741 3.543 ( -5.787 1.982 2.685) 6.680 3.644 ( -2.892 -0.031 0.568) 2.948 3.662 ( -1.062 -2.225 0.816) 2.597 3.760 ( 6.314 -0.484 -2.109) 6.674 3.943 ( -2.067 -0.087 0.114) 2.072======================= Grid point 248 (97/231) =======================q-point: (-0.23 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.468 ( -4.437 -0.901 0.602) 4.567 1.916 ( -7.253 -4.869 0.059) 8.736 1.993 ( -4.601 3.568 2.575) 6.366 2.566 ( 7.178 -0.209 -0.960) 7.245 2.814 ( 2.451 4.350 -2.698) 5.675 3.088 ( -6.906 0.297 -1.318) 7.037 3.206 ( 10.335 1.530 -0.201) 10.450 3.408 ( -7.534 -3.561 2.347) 8.657 3.609 ( 0.348 -2.199 0.703) 2.335 3.631 ( -2.258 0.470 0.281) 2.323 3.866 ( 3.009 5.119 -2.580) 6.474 3.913 ( 0.911 -4.064 1.649) 4.480======================= Grid point 249 (98/231) =======================q-point: (-0.15 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.389 ( -4.027 -0.056 1.283) 4.227 1.743 ( -9.071 -2.089 0.412) 9.318 1.976 ( -2.086 2.952 4.470) 5.748 2.695 ( 7.854 -0.512 -1.647) 8.042 2.791 ( -4.913 -4.858 -2.986) 7.527 2.967 ( -6.622 5.534 -1.641) 8.784 3.255 ( -3.105 -6.534 2.838) 7.771 3.326 ( -2.396 1.604 -1.054) 3.070 3.603 ( 4.448 -7.483 3.212) 9.279 3.632 ( -0.101 3.633 -2.215) 4.256 3.869 ( -1.059 -1.014 -0.052) 1.467 3.992 ( 5.190 4.731 -1.798) 7.249======================= Grid point 250 (99/231) =======================q-point: (-0.08 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.326 ( -4.892 1.528 -1.662) 5.388 1.571 ( -10.253 1.197 -0.161) 10.324 2.002 ( -1.038 2.236 5.344) 5.885 2.560 ( -9.098 -6.338 -3.698) 11.688 2.825 ( 5.723 -0.413 0.085) 5.739 2.980 ( 2.865 3.256 1.401) 4.558 3.152 ( -4.031 -2.327 -0.075) 4.655 3.240 ( -7.617 0.615 4.343) 8.790 3.576 ( 1.813 -10.192 2.596) 10.673 3.674 ( 2.214 0.752 -4.107) 4.726 3.844 ( -1.918 1.099 -1.440) 2.639 4.138 ( 6.451 5.163 -3.816) 9.102======================= Grid point 257 (100/231) =======================q-point: ( 0.46 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.295 ( 0.000 -3.644 -7.837) 8.643 1.390 ( 0.000 4.024 -4.924) 6.360 1.964 ( -0.000 -3.364 2.111) 3.971 2.504 ( -0.000 9.426 9.281) 13.228 2.672 ( -0.000 1.665 1.423) 2.191 2.934 ( 0.000 -2.960 -6.945) 7.550 3.154 ( -0.000 10.937 6.119) 12.532 3.282 ( -0.000 -8.897 4.633) 10.031 3.372 ( -0.000 1.772 1.173) 2.125 3.750 ( 0.000 4.574 -2.681) 5.302 3.819 ( 0.000 -0.954 -4.200) 4.307 4.394 ( 0.000 -4.168 -4.337) 6.015======================= Grid point 258 (101/231) =======================q-point: ( 0.54 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.266 ( 3.889 -1.225 -1.680) 4.410 1.528 ( 12.157 2.105 -4.372) 13.089 1.936 ( 1.740 -5.877 4.153) 7.403 2.547 ( -6.282 7.607 6.023) 11.559 2.766 ( 2.824 9.439 0.707) 9.878 2.848 ( -3.055 -5.332 -6.357) 8.841 3.201 ( 4.157 -10.031 1.067) 10.910 3.316 ( 1.473 7.728 4.363) 8.996 3.443 ( 5.055 1.892 2.039) 5.770 3.751 ( -1.875 0.204 -3.166) 3.685 3.804 ( -0.600 1.914 -1.893) 2.758 4.298 ( -5.431 -2.501 -3.225) 6.794======================= Grid point 259 (102/231) =======================q-point: ( 0.62 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.370 ( 7.518 -0.269 0.868) 7.572 1.788 ( 15.407 2.214 -3.841) 16.032 1.958 ( 5.237 -3.978 6.258) 9.079 2.516 ( -5.883 4.763 2.330) 7.920 2.685 ( -6.323 -4.985 -3.532) 8.792 2.927 ( 2.021 12.399 -0.311) 12.567 3.165 ( 2.943 -9.788 0.677) 10.243 3.445 ( 6.967 2.153 -0.321) 7.299 3.552 ( 4.954 0.537 0.770) 5.043 3.704 ( -2.978 0.634 -0.680) 3.120 3.798 ( -1.829 0.485 -0.187) 1.901 4.157 ( -8.099 -0.061 -1.787) 8.295======================= Grid point 260 (103/231) =======================q-point: (-0.31 -0.54 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.475 ( 4.855 -1.621 -0.279) 5.126 1.968 ( 6.301 -0.195 -3.260) 7.097 2.061 ( 4.097 -4.740 0.261) 6.271 2.508 ( 5.083 1.762 1.841) 5.686 2.566 ( -5.480 2.841 2.635) 6.711 3.051 ( 0.193 4.722 0.645) 4.769 3.136 ( 2.658 -2.314 0.509) 3.560 3.564 ( 5.669 -2.019 -4.915) 7.770 3.616 ( 1.883 -3.441 -1.521) 4.207 3.678 ( 0.555 4.010 3.681) 5.472 3.738 ( -4.944 -0.532 0.686) 5.020 4.027 ( -6.810 0.758 -0.558) 6.875======================= Grid point 261 (104/231) =======================q-point: (-0.23 -0.54 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.489 ( -0.072 -2.820 -1.544) 3.216 1.940 ( -3.960 -7.371 -2.584) 8.757 2.053 ( 2.939 -0.272 -2.876) 4.121 2.536 ( -2.785 5.054 1.914) 6.080 2.733 ( 10.396 2.553 4.936) 11.788 3.045 ( 4.361 -7.955 2.986) 9.551 3.203 ( -1.730 7.843 0.043) 8.032 3.475 ( -4.601 -6.495 -4.109) 8.958 3.629 ( -6.222 -0.118 -1.045) 6.310 3.642 ( 2.712 -0.665 -0.984) 2.961 3.811 ( 5.534 3.616 3.014) 7.266 3.936 ( -3.674 -0.312 -0.737) 3.760======================= Grid point 262 (105/231) =======================q-point: (-0.15 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.437 ( -1.804 -1.938 -0.297) 2.665 1.810 ( -3.283 -4.889 -0.938) 5.963 2.066 ( -1.494 1.648 0.370) 2.255 2.580 ( 2.955 2.741 0.067) 4.031 2.798 ( -1.577 -5.766 1.830) 6.251 3.130 ( 7.610 -6.188 1.182) 9.879 3.140 ( -8.430 3.245 -0.858) 9.073 3.382 ( -1.000 -1.882 -0.671) 2.234 3.518 ( -3.562 -3.246 -0.822) 4.889 3.664 ( 0.277 0.499 -0.351) 0.670 3.874 ( 0.004 -0.447 1.045) 1.136 3.966 ( 3.808 5.751 -0.706) 6.934======================= Grid point 263 (106/231) =======================q-point: (-0.08 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.401 ( -2.203 0.854 -0.190) 2.370 1.711 ( -5.107 -1.215 -0.342) 5.261 2.068 ( -1.088 2.953 4.457) 5.456 2.636 ( -8.122 -7.861 -3.017) 11.699 2.681 ( 6.929 0.174 -0.977) 7.000 2.987 ( -2.885 -5.543 3.414) 7.121 3.203 ( -1.705 2.692 -3.041) 4.405 3.309 ( -2.183 -3.785 -0.274) 4.379 3.460 ( 0.890 -6.850 2.617) 7.387 3.671 ( -0.313 1.718 -1.158) 2.095 3.890 ( -0.515 2.987 0.096) 3.032 4.087 ( 4.433 4.888 -1.634) 6.798======================= Grid point 271 (107/231) =======================q-point: ( 0.54 0.54 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.201 ( 0.000 -1.545 -0.580) 1.650 1.435 ( 0.000 2.439 -0.309) 2.458 1.875 ( -0.000 -5.057 3.925) 6.401 2.719 ( -0.000 3.838 3.330) 5.082 2.797 ( 0.000 9.414 -2.406) 9.717 2.820 ( 0.000 -1.687 -3.264) 3.674 3.064 ( -0.000 -10.399 2.076) 10.604 3.397 ( -0.000 4.001 1.758) 4.370 3.398 ( 0.000 0.428 -0.083) 0.436 3.760 ( 0.000 0.524 -1.451) 1.542 3.824 ( 0.000 1.650 -0.695) 1.790 4.317 ( 0.000 -0.995 -2.418) 2.615======================= Grid point 272 (108/231) =======================q-point: (-0.38 -0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.251 ( 5.057 0.687 1.489) 5.316 1.563 ( 11.347 2.260 1.633) 11.684 1.875 ( 2.635 -1.810 4.002) 5.122 2.619 ( -5.704 -5.868 -5.697) 9.972 2.781 ( -5.440 5.325 1.142) 7.697 2.968 ( 5.707 3.013 2.537) 6.934 3.015 ( 3.442 -3.011 0.233) 4.579 3.375 ( 0.900 -1.816 -2.282) 3.053 3.464 ( 4.617 -1.686 -1.546) 5.153 3.760 ( -1.753 2.101 1.342) 3.048 3.828 ( -0.977 0.605 0.447) 1.233 4.270 ( -4.810 1.357 -1.267) 5.156======================= Grid point 273 (109/231) =======================q-point: (-0.31 -0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.354 ( 5.977 -0.858 -0.421) 6.053 1.800 ( 11.444 0.566 -2.612) 11.752 1.944 ( 4.239 -1.708 3.793) 5.939 2.464 ( -1.138 -4.382 -1.419) 4.745 2.742 ( -6.306 6.274 1.715) 9.059 2.960 ( 2.999 -10.635 2.455) 11.319 3.169 ( 2.752 10.026 1.142) 10.459 3.400 ( 7.156 -3.962 -3.813) 9.025 3.517 ( 4.744 -3.382 -2.756) 6.445 3.742 ( -2.745 1.645 2.070) 3.812 3.803 ( -2.546 0.288 0.634) 2.639 4.173 ( -8.261 2.151 -0.200) 8.539======================= Grid point 274 (110/231) =======================q-point: (-0.23 -0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.415 ( 3.587 -3.048 -2.427) 5.296 1.865 ( 1.446 -11.376 -5.537) 12.735 1.961 ( 3.207 1.597 -3.821) 5.238 2.590 ( 11.405 3.706 8.405) 14.644 2.703 ( -6.013 6.102 2.304) 8.871 2.905 ( 2.137 -10.596 3.785) 11.453 3.272 ( 1.975 3.527 -0.448) 4.067 3.463 ( -1.979 -2.832 -4.838) 5.945 3.530 ( 6.403 -3.280 -1.233) 7.299 3.728 ( -2.926 1.097 -1.128) 3.323 3.790 ( 1.517 3.078 3.168) 4.670 4.036 ( -8.644 0.630 0.253) 8.671======================= Grid point 275 (111/231) =======================q-point: (-0.15 -0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.406 ( 1.206 -3.980 -2.114) 4.665 1.755 ( 1.261 -9.226 -2.189) 9.566 2.025 ( 3.714 0.648 -5.752) 6.877 2.674 ( -4.520 5.371 2.999) 7.634 2.750 ( 0.346 -5.722 5.256) 7.777 2.938 ( 10.103 -2.095 4.369) 11.205 3.294 ( -7.953 -5.040 -4.782) 10.560 3.320 ( 2.286 -1.096 0.023) 2.535 3.617 ( 3.628 0.223 0.831) 3.729 3.631 ( -8.086 0.030 -2.676) 8.518 3.861 ( 0.928 -0.933 1.461) 1.966 3.977 ( 1.051 5.693 1.261) 5.925======================= Grid point 285 (112/231) =======================q-point: (-0.38 -0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.260 ( -0.000 5.728 5.015) 7.613 1.481 ( -0.000 0.733 4.393) 4.454 1.864 ( -0.000 1.744 3.066) 3.527 2.573 ( 0.000 -8.725 -8.949) 12.499 2.833 ( -0.000 -9.199 0.629) 9.221 2.941 ( -0.000 5.046 6.588) 8.298 3.015 ( 0.000 9.686 -2.825) 10.089 3.321 ( 0.000 -8.973 -4.657) 10.110 3.387 ( 0.000 -1.149 -1.279) 1.720 3.799 ( -0.000 1.184 0.764) 1.410 3.849 ( -0.000 0.889 2.660) 2.804 4.335 ( 0.000 3.734 -0.543) 3.773======================= Grid point 286 (113/231) =======================q-point: (-0.31 -0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.316 ( -0.548 3.469 3.424) 4.905 1.612 ( 10.111 -0.300 3.197) 10.609 1.915 ( 1.271 2.957 2.244) 3.923 2.429 ( -1.920 -6.956 -5.186) 8.886 2.774 ( 2.679 -8.939 0.300) 9.337 2.939 ( -4.792 4.874 2.855) 7.408 3.189 ( 4.438 5.983 -1.098) 7.529 3.227 ( 5.242 -6.967 -2.296) 9.016 3.398 ( 3.377 -2.895 -2.792) 5.251 3.790 ( -1.210 -0.673 0.293) 1.415 3.850 ( -1.972 0.684 2.798) 3.491 4.331 ( -5.618 4.717 0.004) 7.336======================= Grid point 287 (114/231) =======================q-point: (-0.23 -0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.344 ( 1.036 -0.329 0.765) 1.330 1.688 ( 3.559 -10.988 -4.553) 12.415 1.945 ( 0.271 2.375 -2.739) 3.635 2.471 ( 9.366 2.550 7.472) 12.249 2.726 ( 1.466 -8.979 1.851) 9.285 2.913 ( -4.738 5.013 1.730) 7.111 3.167 ( 5.513 -9.092 -4.675) 11.615 3.399 ( 2.727 -4.547 -3.759) 6.499 3.441 ( 7.196 7.949 1.305) 10.802 3.757 ( -1.232 -1.190 0.684) 1.845 3.825 ( -1.826 0.834 2.121) 2.920 4.233 ( -10.575 3.758 0.256) 11.225======================= Grid point 288 (115/231) =======================q-point: (-0.15 -0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.335 ( 0.684 -4.075 -1.350) 4.347 1.589 ( 3.588 -12.403 -3.258) 13.316 1.975 ( 1.687 1.665 -4.487) 5.075 2.653 ( 0.219 -8.955 4.633) 10.085 2.732 ( 10.837 2.004 7.326) 13.234 2.896 ( -3.743 7.110 1.224) 8.128 3.178 ( 6.339 -7.621 -4.085) 10.721 3.322 ( -2.135 -6.600 -8.032) 10.613 3.599 ( 1.616 5.111 4.129) 6.766 3.729 ( -2.304 -0.502 -0.606) 2.435 3.842 ( 1.141 -0.151 2.301) 2.573 4.090 ( -8.118 5.173 1.560) 9.751======================= Grid point 299 (116/231) =======================q-point: (-0.31 -0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.420 ( -0.000 4.938 3.785) 6.222 1.495 ( -0.000 -3.534 5.375) 6.433 1.956 ( -0.000 4.669 2.215) 5.168 2.344 ( 0.000 -8.099 -7.057) 10.742 2.671 ( -0.000 -5.594 0.553) 5.621 3.047 ( -0.000 2.046 4.757) 5.178 3.053 ( 0.000 -14.452 -2.999) 14.760 3.215 ( 0.000 11.755 -2.458) 12.009 3.340 ( 0.000 -2.352 -2.075) 3.136 3.780 ( -0.000 -2.912 0.418) 2.941 3.883 ( -0.000 0.422 2.230) 2.270 4.437 ( 0.000 6.059 -0.076) 6.060======================= Grid point 300 (117/231) =======================q-point: (-0.23 -0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.383 ( -3.545 -0.264 3.678) 5.115 1.513 ( 2.481 -10.808 -2.972) 11.480 1.974 ( -1.894 1.404 -0.830) 2.499 2.342 ( 8.634 -1.244 2.081) 8.968 2.647 ( 0.426 -3.039 1.680) 3.498 2.942 ( 4.532 -13.237 -2.367) 14.190 3.039 ( -3.426 3.237 2.014) 5.125 3.314 ( 1.082 -3.033 -4.329) 5.395 3.404 ( 7.307 10.400 1.258) 12.773 3.744 ( -0.179 -4.186 1.030) 4.314 3.873 ( -1.950 0.309 1.264) 2.344 4.436 ( -6.894 5.653 -0.321) 8.921======================= Grid point 301 (118/231) =======================q-point: (-0.15 -0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.300 ( -3.090 -8.697 -2.891) 9.672 1.402 ( 2.899 -10.270 -0.520) 10.684 1.955 ( 0.254 -1.613 -0.495) 1.706 2.544 ( 9.554 -1.848 1.292) 9.817 2.622 ( 1.758 -2.048 5.732) 6.336 2.939 ( 8.239 -8.852 -1.176) 12.150 3.028 ( -2.899 5.278 0.029) 6.022 3.267 ( -0.877 -3.942 -7.459) 8.483 3.626 ( 4.814 7.865 2.520) 9.560 3.711 ( 1.157 -3.751 1.287) 4.131 3.847 ( -1.292 0.176 1.451) 1.951 4.325 ( -11.166 5.404 0.659) 12.423======================= Grid point 313 (119/231) =======================q-point: (-0.23 -0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.363 ( 0.000 -11.782 -0.816) 11.810 1.413 ( 0.000 -6.878 -2.224) 7.228 1.999 ( -0.000 -4.070 0.618) 4.117 2.221 ( -0.000 -1.475 0.728) 1.645 2.654 ( -0.000 2.139 1.027) 2.373 2.785 ( -0.000 -8.970 1.750) 9.140 3.083 ( -0.000 -0.497 1.504) 1.584 3.278 ( 0.000 -2.499 -1.350) 2.840 3.446 ( 0.000 12.402 -0.436) 12.409 3.697 ( -0.000 -6.042 1.545) 6.237 3.897 ( 0.000 0.714 -0.164) 0.733 4.554 ( 0.000 5.908 -1.326) 6.055======================= Grid point 314 (120/231) =======================q-point: (-0.15 -0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.187 ( -3.156 -17.220 -7.744) 19.143 1.312 ( 0.724 -8.597 0.435) 8.638 1.909 ( 0.059 -9.992 2.164) 10.224 2.337 ( 10.765 -0.619 1.253) 10.856 2.630 ( -3.077 -1.445 -2.309) 4.109 2.795 ( 3.583 -0.183 7.609) 8.412 3.081 ( 0.399 0.436 -1.545) 1.654 3.239 ( -1.251 -1.626 -2.674) 3.370 3.621 ( 5.653 9.660 1.812) 11.338 3.645 ( 0.878 -6.563 1.973) 6.910 3.891 ( -1.965 2.275 -0.728) 3.093 4.540 ( -7.113 5.357 -1.380) 9.011======================= Grid point 327 (121/231) =======================q-point: (-0.15 -0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.047 ( 0.000 -16.559 -6.963) 17.963 1.154 ( 0.000 -15.290 -6.297) 16.536 1.740 ( -0.000 -21.148 0.216) 21.149 2.278 ( -0.000 3.647 7.235) 8.102 2.652 ( 0.000 1.675 -6.694) 6.900 2.825 ( -0.000 3.338 11.573) 12.044 3.042 ( 0.000 -2.766 -3.848) 4.739 3.240 ( -0.000 -1.271 1.542) 1.998 3.572 ( -0.000 -7.160 2.081) 7.457 3.662 ( -0.000 7.014 2.203) 7.352 3.949 ( 0.000 6.968 -1.991) 7.247 4.647 ( 0.000 4.952 -3.178) 5.884======================= Grid point 370 (122/231) =======================q-point: ( 0.15 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.362 ( -0.000 0.000 18.216) 18.216 0.362 ( -0.000 0.000 18.216) 18.216 0.545 ( -0.000 0.000 27.705) 27.705 2.486 ( 0.000 -0.000 -9.914) 9.914 2.486 ( 0.000 -0.000 -9.914) 9.914 2.883 ( -0.000 0.000 6.347) 6.347 2.883 ( -0.000 0.000 6.347) 6.347 3.241 ( -0.000 0.000 0.137) 0.137 3.241 ( -0.000 0.000 0.137) 0.137 3.308 ( 0.000 -0.000 -11.135) 11.135 4.419 ( -0.000 0.000 6.840) 6.840 4.907 ( 0.000 -0.000 -1.886) 1.886======================= Grid point 371 (123/231) =======================q-point: ( 0.23 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.384 ( 3.486 2.013 13.105) 13.709 0.471 ( 4.294 2.479 16.101) 16.847 0.941 ( 19.003 10.971 13.387) 25.704 2.402 ( -0.249 -0.144 -9.028) 9.032 2.557 ( 4.212 2.432 -8.986) 10.218 2.807 ( -4.215 -2.433 5.678) 7.478 3.089 ( 8.066 4.657 7.106) 11.715 3.252 ( 2.184 1.261 -11.270) 11.548 3.272 ( 1.221 0.705 1.059) 1.763 3.603 ( 13.289 7.672 -12.106) 19.545 4.387 ( -5.178 -2.990 5.059) 7.833 4.746 ( -9.745 -5.626 0.003) 11.252======================= Grid point 372 (124/231) =======================q-point: ( 0.31 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.576 ( 10.180 5.877 4.799) 12.696 0.669 ( 9.032 5.214 5.818) 11.942 1.341 ( 13.592 7.847 -1.421) 15.759 2.465 ( 7.532 4.349 1.106) 8.767 2.613 ( 1.951 1.126 -3.561) 4.214 2.742 ( -1.721 -0.994 0.982) 2.217 3.220 ( 2.705 1.562 -2.348) 3.907 3.301 ( 0.974 0.562 1.467) 1.849 3.347 ( 6.894 3.980 0.960) 8.018 3.758 ( 4.171 2.408 -3.581) 6.002 4.207 ( -11.606 -6.701 3.968) 13.977 4.519 ( -9.013 -5.204 -5.999) 12.012======================= Grid point 373 (125/231) =======================q-point: ( 0.38 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.852 ( 12.888 7.441 -0.216) 14.883 0.888 ( 9.289 5.363 -1.839) 10.882 1.572 ( 9.286 5.361 -7.260) 12.949 2.602 ( -2.841 -1.640 6.895) 7.635 2.731 ( 12.866 7.428 9.479) 17.623 2.762 ( 3.995 2.307 -8.200) 9.409 3.254 ( 0.519 0.300 0.532) 0.802 3.325 ( 0.734 0.424 1.505) 1.727 3.486 ( 4.946 2.855 -0.533) 5.735 3.784 ( -3.677 -2.123 2.479) 4.916 3.912 ( -12.823 -7.403 0.142) 14.807 4.323 ( -5.217 -3.012 -9.351) 11.124======================= Grid point 374 (126/231) =======================q-point: ( 0.46 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.077 ( 8.347 4.819 -5.162) 10.933 1.143 ( 12.717 7.342 -3.183) 15.025 1.770 ( 9.910 5.721 -3.130) 11.863 2.556 ( -3.270 -1.888 9.065) 9.819 2.843 ( 5.180 2.991 -8.670) 10.533 3.023 ( 7.381 4.261 7.800) 11.553 3.244 ( -1.945 -1.123 7.793) 8.110 3.344 ( 0.457 0.264 1.502) 1.592 3.469 ( -13.113 -7.571 -3.169) 15.470 3.612 ( 1.477 0.853 -0.796) 1.882 3.764 ( -2.687 -1.551 -3.925) 5.003 4.240 ( -0.685 -0.396 -5.366) 5.424======================= Grid point 375 (127/231) =======================q-point: ( 0.54 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.237 ( 7.019 4.053 -5.502) 9.796 1.395 ( 10.257 5.922 -5.033) 12.868 1.993 ( 9.249 5.340 -0.371) 10.687 2.507 ( -3.696 -2.134 9.371) 10.297 2.937 ( 5.111 2.951 -7.267) 9.362 2.947 ( -11.316 -6.533 -2.760) 13.355 3.152 ( -8.981 -5.185 6.326) 12.147 3.343 ( 1.345 0.777 5.029) 5.264 3.354 ( -0.025 -0.015 1.675) 1.676 3.637 ( 1.851 1.069 -1.984) 2.916 3.798 ( 5.688 3.284 -3.814) 7.595 4.218 ( -0.752 -0.434 -1.507) 1.740======================= Grid point 376 (128/231) =======================q-point: ( 0.62 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.350 ( 4.195 2.422 -5.429) 7.276 1.568 ( 6.158 3.555 -5.692) 9.108 2.121 ( 1.526 0.881 -5.946) 6.202 2.440 ( -4.724 -2.727 8.324) 9.952 2.763 ( -1.333 -0.770 -0.302) 1.569 2.970 ( -8.365 -4.830 6.600) 11.699 3.024 ( 4.093 2.363 -5.235) 7.053 3.350 ( -1.265 -0.730 0.835) 1.683 3.352 ( -0.687 -0.396 1.903) 2.061 3.700 ( 2.619 1.512 1.759) 3.498 3.914 ( 4.135 2.387 -3.378) 5.849 4.204 ( 0.296 0.171 1.480) 1.519======================= Grid point 377 (129/231) =======================q-point: (-0.31 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.397 ( 1.669 0.964 -3.267) 3.793 1.631 ( 0.543 0.313 -4.230) 4.276 2.073 ( -1.680 -0.970 -8.999) 9.206 2.348 ( -4.882 -2.818 5.244) 7.699 2.765 ( -4.124 -2.381 3.875) 6.140 2.934 ( 7.184 4.148 2.494) 8.662 3.083 ( 2.136 1.233 -2.889) 3.799 3.283 ( -5.162 -2.980 -1.851) 6.242 3.335 ( -1.243 -0.718 1.721) 2.241 3.749 ( 1.052 0.607 3.087) 3.318 3.934 ( -0.992 -0.572 -2.022) 2.324 4.268 ( 4.269 2.465 3.450) 6.017======================= Grid point 378 (130/231) =======================q-point: (-0.23 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.424 ( 0.316 0.182 2.585) 2.610 1.556 ( -6.616 -3.820 -0.162) 7.641 2.018 ( -1.457 -0.841 -2.316) 2.863 2.269 ( -2.364 -1.365 -0.000) 2.730 2.704 ( -0.219 -0.126 -4.376) 4.383 3.061 ( -8.774 -5.066 -2.939) 10.549 3.101 ( -0.117 -0.068 -0.376) 0.400 3.189 ( 9.017 5.206 0.048) 10.412 3.308 ( -1.488 -0.859 0.758) 1.878 3.764 ( -0.902 -0.521 2.141) 2.381 3.898 ( -1.349 -0.779 0.645) 1.686 4.392 ( 5.178 2.989 4.412) 7.430======================= Grid point 379 (131/231) =======================q-point: (-0.15 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.340 ( -12.301 -7.102 3.948) 14.742 1.372 ( -6.961 -4.019 6.050) 10.060 1.981 ( -3.831 -2.212 4.152) 6.067 2.247 ( 0.976 0.564 -4.615) 4.751 2.691 ( -2.060 -1.189 -6.394) 6.822 2.827 ( -4.310 -2.488 -6.966) 8.561 3.081 ( -1.693 -0.977 1.952) 2.762 3.274 ( -1.485 -0.858 -0.572) 1.808 3.447 ( 11.611 6.703 -0.525) 13.417 3.703 ( -4.565 -2.636 0.110) 5.272 3.889 ( 0.205 0.118 1.528) 1.546 4.525 ( 5.152 2.974 4.609) 7.525======================= Grid point 384 (132/231) =======================q-point: ( 0.23 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.497 ( -0.000 13.372 8.845) 16.032 0.644 ( -0.000 10.418 13.598) 17.130 0.916 ( -0.000 16.111 17.628) 23.881 2.323 ( 0.000 -4.752 -9.025) 10.200 2.549 ( 0.000 5.919 -10.862) 12.370 2.925 ( -0.000 1.263 7.996) 8.095 2.997 ( -0.000 3.046 4.265) 5.241 3.214 ( 0.000 -0.975 -0.182) 0.992 3.221 ( 0.000 2.995 -11.434) 11.820 3.578 ( 0.000 13.235 -8.580) 15.772 4.398 ( -0.000 -7.171 5.797) 9.221 4.801 ( 0.000 -5.210 -1.328) 5.377======================= Grid point 385 (133/231) =======================q-point: ( 0.31 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.676 ( -1.033 17.583 3.608) 17.979 0.726 ( -2.297 11.807 13.146) 17.818 1.234 ( 9.802 12.908 2.817) 16.451 2.329 ( 8.133 -1.714 -3.675) 9.088 2.584 ( 1.934 4.232 -8.367) 9.574 2.836 ( -7.500 0.664 6.835) 10.169 3.166 ( 6.287 0.975 -1.126) 6.461 3.242 ( 3.006 -0.763 -1.624) 3.500 3.277 ( 6.104 5.034 -0.906) 7.964 3.689 ( 4.388 4.385 -5.351) 8.193 4.281 ( -5.145 -10.446 4.457) 12.468 4.649 ( -10.367 -3.292 -3.549) 11.441======================= Grid point 386 (134/231) =======================q-point: ( 0.38 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.835 ( 0.720 13.987 8.909) 16.599 0.897 ( 2.989 14.070 -1.332) 14.446 1.472 ( 7.538 9.199 -7.393) 14.003 2.522 ( 12.872 -0.375 -2.539) 13.125 2.661 ( 2.969 4.435 3.997) 6.667 2.759 ( -2.329 1.404 4.004) 4.841 3.229 ( 3.181 -0.809 -3.250) 4.619 3.279 ( 1.838 0.561 -1.395) 2.374 3.439 ( 5.406 3.237 2.932) 6.950 3.775 ( 3.455 0.717 -1.118) 3.701 4.058 ( -10.110 -9.958 2.932) 14.490 4.401 ( -11.587 -3.019 -7.157) 13.950======================= Grid point 387 (135/231) =======================q-point: ( 0.46 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.012 ( 3.260 9.702 3.184) 10.719 1.103 ( 6.054 14.113 -3.269) 15.700 1.677 ( 8.343 9.683 -4.840) 13.667 2.615 ( -0.991 -1.461 3.641) 4.047 2.705 ( 6.271 -2.005 -4.619) 8.043 2.960 ( 10.138 7.991 8.677) 15.554 3.235 ( 2.439 -7.247 -0.807) 7.689 3.302 ( -0.902 2.043 2.079) 3.051 3.543 ( 2.972 3.598 -1.947) 5.057 3.749 ( -11.307 -1.930 2.298) 11.699 3.799 ( -6.498 -3.827 -2.416) 7.919 4.215 ( -2.561 -3.357 -5.968) 7.310======================= Grid point 388 (136/231) =======================q-point: ( 0.54 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.163 ( 4.406 7.101 -1.176) 8.439 1.341 ( 6.499 12.746 -2.533) 14.530 1.913 ( 8.508 9.570 -0.738) 12.826 2.569 ( -3.093 -2.750 7.888) 8.908 2.801 ( 7.579 -1.302 -7.811) 10.962 3.048 ( -5.700 -7.052 -4.272) 10.024 3.213 ( 0.350 -1.111 5.469) 5.592 3.319 ( -0.347 1.693 7.184) 7.389 3.518 ( -10.343 5.654 -0.179) 11.789 3.608 ( 0.744 -0.558 -2.548) 2.712 3.738 ( 2.311 1.816 -3.428) 4.515 4.180 ( 1.991 -3.681 -1.399) 4.413======================= Grid point 389 (137/231) =======================q-point: ( 0.62 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.286 ( 3.671 4.541 -3.358) 6.736 1.539 ( 3.967 10.279 -3.281) 11.496 2.103 ( 3.015 5.502 -1.975) 6.578 2.509 ( -3.356 -3.018 6.821) 8.179 2.759 ( -3.572 -6.501 -3.962) 8.409 2.971 ( 4.921 2.793 -7.139) 9.110 3.134 ( -10.049 0.165 7.265) 12.401 3.325 ( -0.157 -1.467 1.217) 1.912 3.447 ( -5.103 4.032 1.843) 6.759 3.663 ( 3.931 1.412 1.303) 4.375 3.837 ( 5.655 2.531 -3.400) 7.067 4.173 ( 1.808 -3.729 0.977) 4.258======================= Grid point 390 (138/231) =======================q-point: (-0.31 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.350 ( 2.009 1.420 -4.636) 5.248 1.647 ( 0.045 6.551 -3.104) 7.249 2.076 ( -4.330 -1.195 -6.776) 8.130 2.442 ( -4.164 -0.232 3.351) 5.350 2.759 ( 6.042 -0.749 2.161) 6.460 2.957 ( -9.033 -0.184 4.649) 10.160 3.099 ( 3.059 7.933 -4.939) 9.833 3.301 ( -1.688 -2.192 1.339) 3.074 3.405 ( -4.551 2.161 2.028) 5.431 3.732 ( 2.361 0.172 2.546) 3.477 3.905 ( 2.130 -1.188 -3.324) 4.123 4.202 ( 4.662 -1.917 2.773) 5.753======================= Grid point 391 (139/231) =======================q-point: (-0.23 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.378 ( 2.886 -0.822 -2.419) 3.854 1.642 ( -5.333 1.588 -0.239) 5.570 1.979 ( -0.914 -3.798 -3.371) 5.160 2.394 ( -5.141 6.013 -1.550) 8.061 2.757 ( -6.096 -0.283 1.377) 6.256 2.955 ( 7.502 -1.339 0.527) 7.639 3.181 ( -6.504 -1.690 -2.032) 7.020 3.232 ( -1.056 8.487 0.352) 8.560 3.351 ( -3.057 1.135 1.077) 3.434 3.767 ( 0.911 -0.624 2.514) 2.746 3.892 ( 0.277 -2.347 -1.349) 2.721 4.299 ( 7.190 -1.861 3.138) 8.063======================= Grid point 392 (140/231) =======================q-point: (-0.15 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.398 ( 0.628 -3.796 1.150) 4.016 1.480 ( -11.217 -5.466 3.255) 12.896 1.967 ( 2.224 -1.835 0.492) 2.925 2.362 ( -6.860 9.103 -1.595) 11.509 2.681 ( -1.768 0.022 -5.726) 5.993 2.941 ( -12.338 -3.168 -2.127) 12.915 3.053 ( 4.297 -2.106 -1.096) 4.910 3.269 ( -1.762 -1.432 5.179) 5.655 3.423 ( 3.953 12.089 -2.502) 12.963 3.747 ( -2.749 -1.767 0.301) 3.282 3.878 ( 0.643 -1.495 0.233) 1.644 4.420 ( 8.340 -2.726 2.997) 9.272======================= Grid point 398 (141/231) =======================q-point: ( 0.31 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.866 ( -0.000 18.494 1.775) 18.579 0.921 ( -0.000 10.825 6.280) 12.515 1.326 ( -0.000 17.480 4.062) 17.946 2.206 ( 0.000 -2.134 -4.330) 4.827 2.579 ( 0.000 3.432 -6.278) 7.155 3.004 ( -0.000 -0.573 10.917) 10.932 3.040 ( 0.000 0.209 -0.955) 0.978 3.221 ( -0.000 1.335 2.148) 2.529 3.275 ( 0.000 8.797 -8.931) 12.536 3.675 ( 0.000 2.005 -2.440) 3.159 4.218 ( -0.000 -13.124 3.546) 13.595 4.697 ( 0.000 -3.823 -4.691) 6.052======================= Grid point 399 (142/231) =======================q-point: ( 0.38 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.010 ( -0.781 14.029 -2.300) 14.238 1.053 ( -1.496 13.945 7.172) 15.752 1.489 ( 0.876 14.686 -6.129) 15.938 2.292 ( 10.522 -0.554 -2.742) 10.887 2.644 ( 4.516 5.732 1.458) 7.441 2.881 ( -8.194 -1.744 7.683) 11.368 3.124 ( 4.347 -3.161 -1.488) 5.577 3.281 ( 2.119 3.466 0.313) 4.075 3.388 ( 5.059 6.998 -2.062) 8.878 3.706 ( 3.493 -0.673 -0.582) 3.605 4.062 ( -3.785 -12.676 1.866) 13.360 4.555 ( -9.682 -3.206 -6.326) 12.001======================= Grid point 400 (143/231) =======================q-point: ( 0.46 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.121 ( 0.474 9.766 -3.997) 10.563 1.193 ( -0.192 15.805 7.516) 17.502 1.660 ( 4.938 14.512 -6.178) 16.527 2.441 ( 10.385 -2.560 -8.637) 13.748 2.734 ( -5.520 -2.818 8.107) 10.205 2.895 ( 9.579 7.980 8.669) 15.185 3.127 ( 1.864 -5.652 -1.927) 6.256 3.342 ( 0.693 3.843 0.777) 3.982 3.518 ( 3.472 4.743 -1.587) 6.088 3.765 ( 3.948 -2.225 0.514) 4.561 3.869 ( -5.944 -9.393 0.491) 11.126 4.304 ( -12.446 -2.282 -7.050) 14.485======================= Grid point 401 (144/231) =======================q-point: ( 0.54 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.220 ( 1.052 9.145 0.616) 9.226 1.396 ( 2.890 15.492 3.908) 16.236 1.887 ( 6.778 12.825 -2.298) 14.687 2.558 ( 8.123 -1.912 -7.665) 11.331 2.646 ( -0.827 -4.537 4.512) 6.452 3.016 ( -2.635 -8.191 -2.712) 9.022 3.185 ( 7.080 5.533 7.036) 11.413 3.394 ( -0.374 4.289 4.813) 6.458 3.578 ( 0.285 0.368 -3.717) 3.746 3.709 ( -4.588 -1.788 -0.176) 4.927 3.754 ( -3.606 0.768 -2.362) 4.378 4.114 ( -2.758 -3.904 -2.920) 5.601======================= Grid point 402 (145/231) =======================q-point: ( 0.62 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.325 ( 0.045 8.269 1.501) 8.404 1.597 ( 2.315 13.250 1.813) 13.573 2.101 ( 5.043 8.090 0.283) 9.537 2.544 ( -2.664 -2.099 2.126) 4.003 2.710 ( 4.542 -3.827 -5.584) 8.152 2.856 ( 1.107 -5.619 -5.844) 8.182 3.309 ( 0.131 4.316 4.850) 6.494 3.357 ( -8.536 -0.742 2.439) 8.909 3.595 ( 1.509 1.451 0.275) 2.111 3.621 ( -4.791 3.734 0.291) 6.081 3.773 ( 3.498 2.980 -2.890) 5.428 4.079 ( 3.160 -6.046 0.631) 6.851======================= Grid point 403 (146/231) =======================q-point: ( 0.69 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.377 ( -2.198 5.341 -0.325) 5.785 1.728 ( -0.772 9.065 0.706) 9.125 2.142 ( -5.044 -0.759 -2.512) 5.686 2.499 ( -1.652 1.340 -1.028) 2.363 2.661 ( 2.893 -2.139 -0.893) 3.707 2.998 ( 10.664 4.212 -4.086) 12.172 3.179 ( -10.553 -0.615 0.991) 10.617 3.346 ( -2.002 3.594 3.714) 5.542 3.532 ( -6.217 3.212 1.919) 7.256 3.690 ( 3.370 0.156 1.598) 3.733 3.839 ( 2.730 -0.556 -2.987) 4.085 4.094 ( 4.747 -4.989 1.927) 7.151======================= Grid point 404 (147/231) =======================q-point: (-0.23 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.364 ( -2.292 1.965 -1.512) 3.376 1.757 ( -4.116 4.543 1.881) 6.413 1.991 ( -5.887 -4.571 -1.159) 7.543 2.507 ( -1.776 8.089 -5.803) 10.113 2.748 ( 6.670 -1.300 0.889) 6.853 2.984 ( -9.986 -0.187 0.546) 10.003 3.201 ( 4.898 3.392 -1.934) 6.264 3.344 ( -2.944 6.472 1.582) 7.284 3.457 ( -6.475 1.281 2.998) 7.249 3.736 ( 2.298 -1.277 2.176) 3.413 3.842 ( 1.471 -2.411 -2.760) 3.949 4.151 ( 6.521 -5.009 2.030) 8.470======================= Grid point 405 (148/231) =======================q-point: (-0.15 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.352 ( 0.230 -0.718 -0.581) 0.952 1.643 ( -11.289 -3.666 4.707) 12.768 1.926 ( 1.294 0.017 1.006) 1.639 2.546 ( -3.324 11.730 -7.674) 14.406 2.741 ( -6.878 -1.931 -1.513) 7.302 2.926 ( 5.912 -1.623 -1.014) 6.214 3.136 ( -10.734 -0.369 1.623) 10.862 3.344 ( -5.776 -1.602 6.643) 8.947 3.472 ( 3.242 11.050 -4.062) 12.212 3.756 ( 0.335 -1.439 0.936) 1.749 3.843 ( 1.375 -1.085 -1.470) 2.287 4.227 ( 8.726 -6.764 1.457) 11.137======================= Grid point 412 (149/231) =======================q-point: ( 0.38 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.134 ( 0.000 9.253 -2.267) 9.527 1.187 ( 0.000 12.624 -2.964) 12.967 1.630 ( 0.000 15.020 -8.174) 17.100 2.208 ( -0.000 2.928 3.496) 4.560 2.669 ( -0.000 7.582 4.617) 8.877 2.995 ( -0.000 -8.421 12.746) 15.277 3.012 ( 0.000 -0.849 -4.474) 4.553 3.278 ( -0.000 2.314 2.769) 3.609 3.426 ( 0.000 10.677 -6.932) 12.730 3.652 ( -0.000 -4.451 1.572) 4.721 3.978 ( -0.000 -10.355 -0.443) 10.364 4.582 ( 0.000 -4.027 -7.067) 8.134======================= Grid point 413 (150/231) =======================q-point: ( 0.46 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.181 ( -0.824 6.912 -6.401) 9.456 1.326 ( 3.935 10.430 -0.694) 11.169 1.751 ( 0.815 15.276 -6.856) 16.764 2.291 ( 3.280 2.512 1.159) 4.291 2.826 ( -4.432 -1.858 8.506) 9.770 2.860 ( 4.610 4.751 8.653) 10.895 3.039 ( 2.547 -4.314 -2.172) 5.460 3.342 ( 2.874 1.764 2.775) 4.367 3.528 ( 2.117 8.967 -4.977) 10.472 3.629 ( 3.987 -8.374 2.568) 9.624 3.867 ( -2.993 -5.559 -2.351) 6.738 4.446 ( -8.274 -3.296 -7.344) 11.544======================= Grid point 414 (151/231) =======================q-point: ( 0.54 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.250 ( 3.365 6.227 -2.349) 7.458 1.520 ( 4.575 12.871 2.598) 13.905 1.916 ( 3.848 12.180 -3.137) 13.153 2.372 ( 5.404 0.956 -3.353) 6.431 2.681 ( -4.937 -5.611 5.885) 9.513 2.977 ( -1.763 -6.105 -2.743) 6.921 3.139 ( 8.651 8.368 8.124) 14.521 3.411 ( 2.737 1.417 2.395) 3.903 3.589 ( -0.803 0.333 -1.841) 2.036 3.663 ( 6.285 -3.240 0.779) 7.114 3.767 ( -2.785 -1.148 -3.501) 4.619 4.223 ( -11.233 -1.800 -5.690) 12.719======================= Grid point 415 (152/231) =======================q-point: ( 0.62 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.382 ( 3.612 6.599 1.338) 7.641 1.727 ( 1.881 13.904 4.837) 14.841 2.083 ( 5.240 5.374 1.215) 7.604 2.494 ( 10.366 -0.681 -5.404) 11.710 2.598 ( -3.387 0.690 0.578) 3.504 2.826 ( -5.040 -7.957 -3.502) 10.049 3.316 ( 2.272 2.233 3.204) 4.518 3.505 ( 2.706 3.245 3.606) 5.555 3.525 ( -2.163 -0.978 0.051) 2.375 3.721 ( 0.447 1.148 -0.527) 1.339 3.753 ( 1.789 0.869 -3.059) 3.649 4.031 ( -6.128 -2.654 -1.845) 6.928======================= Grid point 416 (153/231) =======================q-point: ( 0.69 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.475 ( -0.793 5.108 1.762) 5.462 1.863 ( -2.311 10.599 4.597) 11.782 2.171 ( 0.604 -2.144 2.028) 3.012 2.536 ( -3.517 0.015 -5.593) 6.607 2.599 ( 3.774 -1.177 -3.187) 5.078 2.814 ( 10.375 4.491 -2.366) 11.550 3.288 ( -4.122 -3.441 -0.999) 5.462 3.472 ( -4.669 5.682 5.448) 9.153 3.633 ( 4.688 1.452 0.473) 4.930 3.675 ( -6.298 1.400 0.429) 6.466 3.788 ( 2.087 -0.842 -2.644) 3.472 3.973 ( 2.821 -4.016 0.959) 5.001======================= Grid point 417 (154/231) =======================q-point: (-0.23 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.462 ( -4.921 2.401 1.030) 5.572 1.893 ( -4.753 6.243 4.020) 8.816 2.054 ( -6.920 -6.489 0.388) 9.494 2.556 ( 4.354 3.267 -2.201) 5.872 2.652 ( 1.995 4.816 -6.095) 8.020 3.076 ( 10.657 3.793 -1.982) 11.484 3.148 ( -6.768 -0.255 -0.530) 6.793 3.464 ( -4.287 2.927 4.892) 7.133 3.579 ( -5.216 0.243 2.485) 5.783 3.693 ( 1.598 -1.014 1.067) 2.173 3.792 ( 1.493 -0.344 -3.910) 4.199 4.007 ( 4.650 -4.794 1.442) 6.833======================= Grid point 418 (155/231) =======================q-point: (-0.15 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.395 ( -4.372 0.751 1.703) 4.752 1.814 ( -10.454 -2.966 5.035) 11.977 1.934 ( -1.118 1.225 1.806) 2.452 2.666 ( 0.619 10.129 -6.949) 12.299 2.724 ( 5.413 0.153 -2.673) 6.039 2.937 ( -9.852 -2.965 -2.888) 10.686 3.263 ( -0.876 3.160 1.328) 3.538 3.418 ( -1.591 -4.460 4.747) 6.705 3.527 ( -3.049 5.994 -0.778) 6.770 3.711 ( 3.075 -2.924 2.302) 4.828 3.820 ( 1.026 3.007 -3.024) 4.386 4.035 ( 5.294 -6.861 0.607) 8.687======================= Grid point 426 (156/231) =======================q-point: ( 0.46 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.262 ( 0.000 6.879 -6.096) 9.191 1.284 ( 0.000 2.130 -9.587) 9.821 1.858 ( 0.000 12.404 -5.807) 13.696 2.360 ( -0.000 7.805 8.930) 11.860 2.839 ( -0.000 -13.242 11.194) 17.340 2.929 ( -0.000 12.177 9.843) 15.657 2.955 ( 0.000 -1.530 -6.362) 6.544 3.337 ( -0.000 2.143 1.795) 2.796 3.495 ( -0.000 -9.034 1.880) 9.228 3.602 ( 0.000 7.831 -3.836) 8.720 3.842 ( 0.000 -3.007 -3.789) 4.837 4.456 ( 0.000 -3.875 -7.383) 8.338======================= Grid point 427 (157/231) =======================q-point: ( 0.54 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.241 ( 1.287 3.105 -4.280) 5.442 1.442 ( 11.265 4.859 -6.744) 14.000 1.959 ( 1.598 7.286 -1.762) 7.665 2.430 ( -3.863 7.377 7.876) 11.462 2.718 ( -3.105 -6.111 6.188) 9.235 2.925 ( 0.151 -4.675 -5.306) 7.073 3.132 ( 5.564 11.065 8.010) 14.750 3.371 ( 1.337 -2.430 1.230) 3.034 3.462 ( 5.935 -6.550 3.446) 9.487 3.667 ( -0.162 7.121 -3.993) 8.166 3.787 ( -1.974 -1.420 -4.185) 4.840 4.340 ( -6.515 -2.885 -6.218) 9.457======================= Grid point 428 (158/231) =======================q-point: ( 0.62 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.345 ( 6.366 3.538 0.474) 7.298 1.698 ( 13.482 5.933 -4.223) 15.323 2.044 ( 3.796 0.631 3.662) 5.312 2.436 ( -3.045 3.168 5.111) 6.740 2.691 ( -2.494 6.580 0.438) 7.051 2.817 ( -3.578 -6.820 -4.546) 8.943 3.309 ( 1.014 0.137 2.928) 3.101 3.388 ( 8.145 -0.805 1.072) 8.254 3.552 ( 5.059 -0.703 3.464) 6.171 3.684 ( -1.312 1.326 -3.410) 3.887 3.758 ( -0.308 2.723 -2.063) 3.430 4.162 ( -9.374 -1.176 -3.958) 10.243======================= Grid point 429 (159/231) =======================q-point: ( 0.69 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.481 ( 4.733 2.031 1.184) 5.284 1.935 ( 7.479 4.563 -2.071) 9.003 2.128 ( 3.188 -1.329 5.830) 6.777 2.460 ( 3.542 0.384 1.255) 3.778 2.607 ( -5.763 -3.641 -3.278) 7.564 2.810 ( 0.651 11.561 -1.789) 11.717 3.274 ( -0.020 -5.900 0.424) 5.915 3.547 ( 6.539 1.557 -1.839) 6.969 3.603 ( -1.332 4.327 3.619) 5.796 3.687 ( 3.819 -3.329 -1.451) 5.270 3.760 ( -2.427 -0.194 0.305) 2.454 4.001 ( -6.910 0.787 -1.762) 7.175======================= Grid point 430 (160/231) =======================q-point: ( 0.77 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.528 ( -0.526 -0.508 0.507) 0.890 2.026 ( -0.183 2.824 1.553) 3.228 2.081 ( -4.474 -6.430 -0.307) 7.839 2.482 ( 1.030 0.129 -0.945) 1.404 2.656 ( 6.686 5.819 -0.345) 8.870 2.971 ( 5.697 10.792 -0.982) 12.242 3.205 ( -2.140 -4.692 0.043) 5.158 3.561 ( -3.379 -0.998 1.013) 3.666 3.648 ( -1.191 -0.433 0.211) 1.284 3.667 ( -2.065 -3.416 0.302) 4.003 3.746 ( 4.205 2.461 -0.830) 4.942 3.943 ( -1.001 -0.508 0.018) 1.123======================= Grid point 431 (161/231) =======================q-point: (-0.15 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.476 ( -3.616 -1.438 1.146) 4.057 1.922 ( -5.778 -6.715 1.243) 8.945 2.023 ( -3.912 3.814 3.384) 6.427 2.553 ( 6.887 -0.218 -1.631) 7.081 2.779 ( -0.062 7.972 -4.512) 9.160 3.070 ( -7.750 0.245 -2.352) 8.103 3.204 ( 9.066 2.311 -0.176) 9.357 3.437 ( -5.641 -5.979 3.738) 9.030 3.618 ( 1.887 -4.322 1.104) 4.843 3.635 ( -2.448 1.358 0.605) 2.864 3.840 ( 1.608 5.983 -2.948) 6.861 3.926 ( 1.546 -3.827 1.216) 4.302======================= Grid point 440 (162/231) =======================q-point: ( 0.54 0.54 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.227 ( 0.000 -1.118 -6.205) 6.305 1.351 ( 0.000 5.453 -3.229) 6.337 1.983 ( -0.000 0.056 1.758) 1.759 2.592 ( -0.000 8.955 9.111) 12.775 2.698 ( -0.000 -3.088 4.152) 5.175 2.865 ( 0.000 -3.158 -7.527) 8.163 3.205 ( -0.000 5.525 4.586) 7.180 3.329 ( -0.000 -5.387 5.167) 7.464 3.380 ( -0.000 1.371 0.519) 1.466 3.721 ( 0.000 4.971 -3.538) 6.101 3.780 ( 0.000 -0.010 -3.964) 3.964 4.346 ( 0.000 -2.839 -5.536) 6.222======================= Grid point 441 (163/231) =======================q-point: ( 0.62 0.54 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.255 ( 5.466 0.268 -0.798) 5.530 1.497 ( 11.120 4.411 -2.004) 12.130 1.983 ( 2.239 -4.886 5.353) 7.586 2.594 ( -6.673 5.031 3.666) 9.125 2.782 ( 1.171 -0.310 -3.377) 3.588 2.790 ( -1.143 4.062 0.405) 4.239 3.211 ( 3.682 -9.816 0.953) 10.527 3.344 ( 0.454 4.455 1.547) 4.738 3.460 ( 5.406 1.092 1.378) 5.684 3.723 ( -1.572 1.487 -2.557) 3.350 3.789 ( -0.292 3.351 -1.205) 3.573 4.263 ( -5.130 -1.275 -4.030) 6.647======================= Grid point 442 (164/231) =======================q-point: ( 0.69 0.54 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.376 ( 7.634 -0.614 0.286) 7.664 1.755 ( 13.215 2.966 -2.790) 13.828 2.026 ( 6.105 -4.376 7.789) 10.821 2.524 ( -5.266 0.657 -0.854) 5.375 2.660 ( -5.372 -1.055 -1.573) 5.696 2.934 ( 0.783 12.991 1.840) 13.144 3.174 ( 2.947 -9.715 0.993) 10.201 3.426 ( 6.249 0.373 -3.383) 7.115 3.554 ( 5.293 -1.040 -0.294) 5.402 3.704 ( -2.576 2.340 0.280) 3.491 3.799 ( -1.589 1.017 0.637) 1.991 4.137 ( -7.694 0.922 -2.339) 8.094======================= Grid point 443 (165/231) =======================q-point: (-0.23 -0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.471 ( 4.805 -2.737 -0.668) 5.571 1.932 ( 8.088 -0.645 -4.048) 9.067 2.059 ( -0.477 -7.980 -0.556) 8.014 2.531 ( 4.250 4.272 2.882) 6.680 2.601 ( -2.045 3.728 4.580) 6.250 3.060 ( -0.830 8.616 1.364) 8.763 3.142 ( 2.815 -4.300 0.728) 5.191 3.514 ( 4.951 -2.559 -5.422) 7.776 3.600 ( 2.351 -3.799 -1.960) 4.878 3.698 ( -0.864 2.301 0.360) 2.484 3.756 ( -2.589 0.400 3.302) 4.215 4.019 ( -6.656 1.344 -1.057) 6.873======================= Grid point 454 (166/231) =======================q-point: ( 0.62 0.62 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.210 ( -0.000 1.282 2.420) 2.739 1.443 ( -0.000 4.188 1.954) 4.622 1.924 ( -0.000 -5.631 6.194) 8.371 2.689 ( 0.000 -5.103 -7.390) 8.981 2.776 ( 0.000 8.282 -1.913) 8.500 2.844 ( -0.000 6.330 6.235) 8.885 3.077 ( -0.000 -10.647 0.469) 10.657 3.394 ( 0.000 0.046 -0.756) 0.758 3.398 ( 0.000 0.242 -1.367) 1.388 3.752 ( 0.000 2.811 -0.533) 2.862 3.823 ( -0.000 2.840 0.711) 2.927 4.289 ( 0.000 0.255 -3.330) 3.340======================= Grid point 455 (167/231) =======================q-point: (-0.31 -0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.273 ( 3.541 1.480 2.980) 4.859 1.585 ( 9.850 3.534 2.879) 10.854 1.929 ( 3.225 -2.998 7.014) 8.282 2.556 ( -4.113 -7.056 -7.179) 10.874 2.785 ( -5.222 6.499 -0.369) 8.346 3.001 ( 5.319 -0.594 3.724) 6.520 3.015 ( 3.617 0.077 0.025) 3.618 3.347 ( 0.449 -2.981 -3.318) 4.483 3.446 ( 4.686 -2.411 -2.094) 5.671 3.767 ( -1.547 2.592 -0.285) 3.032 3.841 ( -1.337 1.438 2.464) 3.151 4.253 ( -4.603 2.462 -2.277) 5.695======================= Grid point 456 (168/231) =======================q-point: (-0.23 -0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.354 ( 4.550 -1.011 0.570) 4.696 1.776 ( 8.298 0.021 -2.196) 8.584 1.976 ( 1.718 -5.130 2.482) 5.952 2.467 ( 3.771 -0.878 2.387) 4.549 2.751 ( -5.493 5.753 0.271) 7.959 2.980 ( 3.633 -9.865 1.394) 10.604 3.183 ( 1.946 8.868 1.801) 9.256 3.366 ( 7.151 -2.282 -3.065) 8.108 3.488 ( 4.519 -4.536 -3.285) 7.196 3.750 ( -2.389 1.591 -0.546) 2.921 3.817 ( -2.866 0.415 2.348) 3.728 4.166 ( -8.003 2.851 -1.233) 8.585======================= Grid point 468 (169/231) =======================q-point: (-0.31 -0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.310 ( -0.000 5.682 5.408) 7.844 1.529 ( -0.000 1.640 5.543) 5.781 1.910 ( -0.000 0.362 6.619) 6.629 2.489 ( 0.000 -8.551 -8.746) 12.231 2.828 ( 0.000 -8.297 -1.626) 8.454 2.987 ( 0.000 9.001 -2.943) 9.470 2.999 ( -0.000 4.506 5.692) 7.260 3.285 ( 0.000 -8.908 -2.694) 9.306 3.372 ( 0.000 -1.436 -1.797) 2.301 3.795 ( 0.000 1.049 -1.378) 1.732 3.879 ( -0.000 1.139 3.483) 3.665 4.323 ( 0.000 4.698 -1.984) 5.100======================= Grid point 469 (170/231) =======================q-point: (-0.23 -0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.349 ( -1.858 3.449 3.411) 5.195 1.634 ( 7.048 -1.615 1.544) 7.394 1.945 ( -0.212 0.042 3.721) 3.728 2.394 ( 2.575 -4.221 -1.887) 5.292 2.770 ( 2.809 -7.773 -1.064) 8.333 2.955 ( -5.149 5.216 0.746) 7.368 3.175 ( 2.505 -4.848 -0.859) 5.524 3.226 ( 8.090 3.089 1.036) 8.722 3.371 ( 2.493 -3.193 -2.714) 4.876 3.785 ( -1.019 -0.127 -1.267) 1.631 3.874 ( -2.232 0.168 2.284) 3.198 4.322 ( -5.478 5.279 -1.743) 7.804======================= Grid point 482 (171/231) =======================q-point: (-0.23 -0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.437 ( 0.000 3.203 0.022) 3.203 1.538 ( -0.000 -5.062 3.433) 6.116 1.987 ( -0.000 2.391 3.827) 4.512 2.290 ( 0.000 -5.886 -4.125) 7.188 2.679 ( -0.000 -4.049 1.329) 4.261 3.042 ( -0.000 -13.374 0.654) 13.390 3.084 ( -0.000 1.232 2.979) 3.224 3.196 ( 0.000 11.777 -1.421) 11.863 3.321 ( 0.000 -2.296 -1.857) 2.953 3.778 ( 0.000 -1.963 -0.852) 2.140 3.898 ( -0.000 -0.432 0.789) 0.900 4.425 ( 0.000 6.319 -2.465) 6.783======================= Grid point 553 (172/231) =======================q-point: ( 0.23 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.526 ( -0.000 0.000 16.378) 16.378 0.526 ( -0.000 0.000 16.378) 16.378 0.797 ( -0.000 0.000 25.401) 25.401 2.391 ( 0.000 -0.000 -10.096) 10.096 2.391 ( 0.000 -0.000 -10.096) 10.096 2.939 ( -0.000 0.000 5.428) 5.428 2.939 ( -0.000 0.000 5.428) 5.428 3.190 ( 0.000 -0.000 -13.407) 13.407 3.243 ( -0.000 0.000 0.120) 0.120 3.243 ( -0.000 0.000 0.120) 0.120 4.489 ( -0.000 0.000 7.866) 7.866 4.885 ( 0.000 -0.000 -2.811) 2.811======================= Grid point 554 (173/231) =======================q-point: ( 0.31 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.517 ( 0.500 0.289 14.454) 14.466 0.636 ( 1.686 0.973 17.909) 18.015 1.052 ( 12.233 7.063 9.744) 17.160 2.333 ( 2.552 1.473 -5.335) 6.094 2.463 ( 4.724 2.727 -10.456) 11.793 2.863 ( -4.383 -2.531 5.975) 7.831 3.097 ( 3.911 2.258 -8.636) 9.746 3.197 ( 7.548 4.358 3.055) 9.236 3.280 ( 1.496 0.864 0.514) 1.802 3.492 ( 14.236 8.219 -11.255) 19.922 4.443 ( -6.187 -3.572 6.509) 9.665 4.739 ( -10.289 -5.941 -1.437) 11.968======================= Grid point 555 (174/231) =======================q-point: ( 0.38 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.641 ( 6.917 3.994 8.501) 11.664 0.754 ( 4.294 2.479 11.672) 12.681 1.306 ( 9.779 5.646 -5.831) 12.708 2.499 ( 11.393 6.578 5.842) 14.395 2.540 ( 4.858 2.805 -9.949) 11.422 2.784 ( -4.041 -2.333 6.121) 7.697 3.142 ( 4.135 2.387 -11.130) 12.111 3.312 ( 1.130 0.653 0.683) 1.473 3.395 ( 6.176 3.566 6.155) 9.420 3.709 ( 7.767 4.484 -6.402) 11.019 4.248 ( -12.463 -7.195 4.445) 15.061 4.473 ( -11.286 -6.516 -3.650) 13.533======================= Grid point 556 (175/231) =======================q-point: ( 0.46 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.866 ( 10.677 6.164 3.064) 12.703 0.895 ( 5.976 3.450 3.169) 7.593 1.508 ( 10.414 6.013 -6.023) 13.449 2.616 ( 3.619 2.089 -5.929) 7.253 2.729 ( -1.633 -0.943 3.401) 3.889 2.825 ( 13.385 7.728 9.996) 18.407 3.216 ( 4.542 2.622 -7.431) 9.095 3.336 ( 0.846 0.489 0.726) 1.217 3.495 ( 1.844 1.065 0.963) 2.337 3.797 ( -0.561 -0.324 -0.037) 0.649 3.914 ( -16.297 -9.409 0.201) 18.819 4.259 ( -5.264 -3.039 -3.498) 7.014======================= Grid point 557 (176/231) =======================q-point: ( 0.54 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.046 ( 6.944 4.009 -1.129) 8.098 1.124 ( 11.217 6.476 -0.723) 12.972 1.751 ( 11.511 6.646 -0.939) 13.324 2.634 ( -1.940 -1.120 6.685) 7.050 2.763 ( 4.802 2.772 -7.347) 9.205 3.082 ( 3.469 2.003 4.034) 5.685 3.286 ( 1.730 0.999 0.464) 2.051 3.355 ( 0.615 0.355 0.885) 1.135 3.427 ( -8.714 -5.031 -4.337) 10.957 3.620 ( -3.344 -1.931 1.761) 4.244 3.732 ( -3.222 -1.860 -2.457) 4.459 4.213 ( 0.246 0.142 -0.147) 0.320======================= Grid point 558 (177/231) =======================q-point: ( 0.62 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.192 ( 6.221 3.592 -3.694) 8.077 1.354 ( 9.267 5.350 -3.450) 11.243 1.993 ( 8.429 4.866 0.303) 9.737 2.595 ( -3.600 -2.078 9.134) 10.035 2.865 ( 5.834 3.368 -7.762) 10.278 2.897 ( -12.040 -6.951 -7.153) 15.635 3.210 ( -6.813 -3.934 5.202) 9.432 3.368 ( 0.186 0.107 1.271) 1.289 3.381 ( -0.733 -0.423 2.793) 2.919 3.631 ( 3.475 2.007 0.817) 4.095 3.764 ( 5.514 3.183 -3.191) 7.121 4.218 ( -0.261 -0.150 1.561) 1.590======================= Grid point 559 (178/231) =======================q-point: ( 0.69 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.296 ( 4.117 2.377 -5.851) 7.538 1.515 ( 5.864 3.386 -5.275) 8.583 2.058 ( -1.728 -0.997 -7.179) 7.451 2.523 ( -5.360 -3.095 9.104) 11.008 2.759 ( 2.345 1.354 -0.150) 2.712 2.969 ( 5.043 2.912 -6.193) 8.501 3.030 ( -9.386 -5.419 5.578) 12.189 3.360 ( -1.873 -1.081 1.424) 2.589 3.370 ( -0.543 -0.314 1.751) 1.860 3.721 ( 3.046 1.758 2.401) 4.258 3.878 ( 4.192 2.420 -4.063) 6.320 4.225 ( 0.967 0.558 2.895) 3.103======================= Grid point 560 (179/231) =======================q-point: (-0.23 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.359 ( 3.620 2.090 -4.725) 6.309 1.583 ( 1.485 0.857 -5.623) 5.879 1.985 ( -0.554 -0.320 -8.945) 8.968 2.410 ( -6.597 -3.809 7.638) 10.787 2.803 ( -6.170 -3.562 3.644) 8.002 2.959 ( 7.421 4.285 2.919) 9.052 3.048 ( 3.192 1.843 -4.508) 5.822 3.273 ( -6.659 -3.845 -0.022) 7.690 3.354 ( -1.374 -0.793 2.023) 2.571 3.776 ( 1.093 0.631 2.535) 2.832 3.910 ( 0.178 0.103 -2.957) 2.964 4.299 ( 4.440 2.563 3.019) 5.950======================= Grid point 567 (180/231) =======================q-point: ( 0.31 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.602 ( -0.000 6.894 12.740) 14.486 0.760 ( -0.000 8.078 10.639) 13.358 1.069 ( -0.000 10.748 14.201) 17.810 2.245 ( 0.000 -3.540 -7.072) 7.909 2.455 ( 0.000 6.639 -8.709) 10.951 2.988 ( -0.000 3.254 4.214) 5.324 3.026 ( -0.000 1.587 1.906) 2.480 3.121 ( 0.000 3.417 -8.454) 9.118 3.217 ( -0.000 -0.483 0.945) 1.061 3.505 ( 0.000 14.494 -6.871) 16.040 4.457 ( -0.000 -8.385 6.469) 10.591 4.779 ( 0.000 -5.911 -3.006) 6.631======================= Grid point 568 (181/231) =======================q-point: ( 0.38 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.721 ( -0.692 12.260 6.326) 13.813 0.856 ( -1.841 9.052 13.175) 16.091 1.237 ( 3.769 9.305 -2.189) 10.275 2.301 ( 10.619 -1.267 -2.775) 11.049 2.522 ( 3.188 6.894 -3.686) 8.443 2.899 ( -7.555 1.187 6.202) 9.846 3.099 ( 2.121 5.277 -10.369) 11.826 3.220 ( 5.488 -2.679 -1.885) 6.391 3.321 ( 8.788 3.480 6.491) 11.466 3.636 ( 4.328 7.745 -5.736) 10.565 4.326 ( -5.464 -11.575 4.835) 13.683 4.612 ( -10.664 -4.899 -4.052) 12.415======================= Grid point 569 (182/231) =======================q-point: ( 0.46 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.876 ( 2.934 12.984 1.047) 13.352 0.951 ( -2.439 10.267 10.836) 15.125 1.402 ( 7.769 9.283 -7.220) 14.095 2.461 ( 10.159 -2.052 -8.790) 13.590 2.723 ( 8.738 7.596 8.460) 14.340 2.816 ( -3.943 1.374 6.857) 8.028 3.167 ( 3.115 5.045 -8.974) 10.756 3.261 ( 3.642 -2.804 -1.995) 5.011 3.477 ( 3.811 1.668 3.934) 5.726 3.760 ( 4.584 2.476 -1.915) 5.551 4.087 ( -10.958 -10.571 3.004) 15.520 4.344 ( -11.638 -4.497 -4.607) 13.300======================= Grid point 570 (183/231) =======================q-point: ( 0.54 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.038 ( 2.184 8.644 1.374) 9.021 1.102 ( 3.792 14.414 3.954) 15.420 1.642 ( 10.198 10.352 -2.456) 14.738 2.571 ( 8.612 -1.511 -9.349) 12.801 2.732 ( -2.904 -2.047 6.965) 7.819 3.038 ( 8.451 6.721 7.240) 13.000 3.211 ( 3.060 -5.273 -4.590) 7.631 3.299 ( 2.374 3.818 -1.432) 4.718 3.531 ( 0.114 2.616 -1.026) 2.812 3.765 ( -5.144 -2.301 0.407) 5.650 3.777 ( -13.799 -4.290 -1.550) 14.533 4.185 ( -0.441 -3.886 0.056) 3.912======================= Grid point 571 (184/231) =======================q-point: ( 0.62 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.163 ( 2.288 7.741 1.096) 8.146 1.326 ( 4.818 13.368 -0.400) 14.215 1.913 ( 9.270 9.338 0.602) 13.172 2.629 ( 0.200 -3.353 2.795) 4.370 2.737 ( 5.954 -1.060 -3.858) 7.173 2.994 ( -8.424 -9.026 -7.018) 14.201 3.250 ( 1.696 2.091 1.965) 3.333 3.371 ( -1.619 0.975 3.454) 3.937 3.514 ( -7.532 6.001 -0.296) 9.635 3.595 ( 0.998 -0.609 -0.349) 1.220 3.715 ( 1.618 1.246 -1.184) 2.360 4.184 ( 2.495 -3.851 2.336) 5.149======================= Grid point 572 (185/231) =======================q-point: ( 0.69 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.261 ( 1.335 5.483 -1.789) 5.920 1.510 ( 2.583 11.435 -2.693) 12.029 2.075 ( -0.000 3.889 -3.761) 5.411 2.574 ( -2.068 -5.181 6.342) 8.447 2.726 ( -1.825 -4.484 -2.342) 5.378 2.902 ( 6.191 3.908 -7.308) 10.345 3.191 ( -10.533 -0.808 4.326) 11.415 3.336 ( 0.360 -1.225 1.179) 1.738 3.461 ( -4.439 4.124 1.148) 6.166 3.681 ( 4.228 1.440 2.251) 5.001 3.806 ( 5.183 2.623 -2.985) 6.531 4.192 ( 2.236 -3.776 2.860) 5.239======================= Grid point 573 (186/231) =======================q-point: (-0.23 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.307 ( 1.033 2.590 -4.196) 5.038 1.616 ( -0.683 8.697 -3.418) 9.369 2.003 ( -4.715 0.810 -8.223) 9.514 2.490 ( -4.416 -4.739 6.393) 9.101 2.776 ( 7.631 -0.746 1.442) 7.802 2.995 ( -9.816 -1.080 2.921) 10.299 3.051 ( 4.176 8.335 -5.159) 10.655 3.319 ( -2.532 -1.700 2.534) 3.965 3.426 ( -4.641 2.521 2.230) 5.733 3.755 ( 2.700 0.123 2.027) 3.378 3.871 ( 2.378 -0.701 -3.611) 4.380 4.229 ( 4.831 -2.185 2.821) 6.006======================= Grid point 581 (187/231) =======================q-point: ( 0.38 0.38 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.895 ( -0.000 14.868 4.463) 15.524 0.960 ( -0.000 7.924 1.799) 8.126 1.338 ( 0.000 12.031 -1.816) 12.168 2.184 ( 0.000 0.182 -0.251) 0.310 2.547 ( 0.000 6.387 -0.255) 6.392 3.021 ( 0.000 -1.197 -2.892) 3.130 3.080 ( -0.000 3.437 2.423) 4.205 3.212 ( 0.000 7.535 -1.500) 7.683 3.246 ( -0.000 1.733 2.849) 3.335 3.653 ( 0.000 4.432 -2.159) 4.930 4.250 ( -0.000 -14.747 3.250) 15.101 4.645 ( 0.000 -4.920 -6.301) 7.994======================= Grid point 582 (188/231) =======================q-point: ( 0.46 0.38 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.983 ( -1.512 11.089 -2.903) 11.562 1.113 ( 2.431 10.678 4.843) 11.974 1.426 ( -0.168 13.751 -6.876) 15.376 2.267 ( 6.753 0.079 -1.956) 7.031 2.688 ( 7.001 8.717 7.366) 13.388 2.939 ( -6.339 -1.466 4.024) 7.650 3.107 ( 1.716 -1.403 -1.761) 2.831 3.244 ( 0.294 7.835 -6.149) 9.964 3.409 ( 7.516 1.937 4.802) 9.127 3.705 ( 3.310 1.134 0.271) 3.509 4.079 ( -3.393 -14.487 1.744) 14.981 4.488 ( -9.650 -3.959 -7.594) 12.903======================= Grid point 583 (189/231) =======================q-point: ( 0.54 0.38 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.083 ( 2.542 9.458 -3.434) 10.379 1.265 ( 0.173 13.772 6.758) 15.341 1.610 ( 6.198 15.099 -4.251) 16.866 2.364 ( 7.744 -1.578 -6.934) 10.514 2.806 ( -5.586 -3.256 6.806) 9.387 2.979 ( 9.272 7.584 8.645) 14.773 3.103 ( 2.080 -4.270 -2.822) 5.525 3.322 ( 1.368 7.950 -4.424) 9.201 3.520 ( 2.816 1.365 1.446) 3.448 3.767 ( 2.053 -1.249 -0.148) 2.408 3.882 ( -4.636 -11.460 2.231) 12.562 4.239 ( -11.060 -2.420 -6.336) 12.974======================= Grid point 584 (190/231) =======================q-point: ( 0.62 0.38 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.223 ( 2.893 9.240 0.109) 9.683 1.443 ( 0.706 16.048 5.682) 17.039 1.871 ( 8.130 13.052 -0.972) 15.408 2.475 ( 9.793 -1.387 -8.737) 13.197 2.702 ( -3.154 -5.623 5.840) 8.699 2.984 ( -4.022 -8.575 -3.888) 10.238 3.240 ( 5.405 5.900 4.004) 8.948 3.423 ( 1.664 6.518 1.447) 6.881 3.552 ( 0.504 -0.547 -1.654) 1.814 3.705 ( -4.587 -1.329 -0.509) 4.803 3.737 ( -5.466 -0.360 -1.482) 5.675 4.102 ( 0.212 -4.620 0.462) 4.648======================= Grid point 585 (191/231) =======================q-point: ( 0.69 0.38 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.339 ( -0.378 8.469 1.293) 8.576 1.620 ( -0.085 14.824 3.029) 15.131 2.095 ( 4.029 8.255 -1.447) 9.299 2.544 ( 0.290 -3.826 -3.202) 4.997 2.681 ( 4.844 -3.828 0.140) 6.176 2.805 ( -1.027 -4.657 -4.368) 6.467 3.334 ( -0.001 0.336 0.567) 0.659 3.381 ( -8.332 3.037 2.436) 9.197 3.595 ( -2.794 2.738 -0.808) 3.995 3.630 ( 0.958 2.617 1.870) 3.355 3.750 ( 3.402 2.783 -1.627) 4.687 4.094 ( 3.696 -6.521 2.549) 7.917======================= Grid point 586 (192/231) =======================q-point: ( 0.77 0.38 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.376 ( -3.748 6.027 0.037) 7.097 1.736 ( -2.260 11.058 1.295) 11.361 2.097 ( -6.503 1.987 -6.608) 9.482 2.507 ( -0.386 -3.172 2.094) 3.820 2.655 ( 3.675 -2.831 -0.307) 4.649 2.960 ( 11.449 5.810 -3.617) 13.338 3.181 ( -10.236 -1.948 -0.449) 10.429 3.387 ( -2.905 4.503 4.619) 7.075 3.547 ( -5.013 3.669 1.184) 6.324 3.702 ( 3.609 -0.292 0.773) 3.702 3.813 ( 2.248 -0.571 -2.275) 3.249 4.114 ( 4.933 -5.442 2.402) 7.728======================= Grid point 595 (193/231) =======================q-point: ( 0.46 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.097 ( 0.000 7.465 -5.401) 9.214 1.150 ( 0.000 8.845 -4.788) 10.058 1.548 ( 0.000 14.422 -8.628) 16.806 2.259 ( -0.000 5.017 7.055) 8.657 2.736 ( -0.000 9.938 8.982) 13.395 2.965 ( 0.000 -1.565 -5.387) 5.609 3.106 ( -0.000 -6.057 9.649) 11.392 3.302 ( -0.000 2.037 2.370) 3.125 3.366 ( 0.000 9.944 -4.852) 11.064 3.673 ( -0.000 -3.101 2.720) 4.125 3.969 ( 0.000 -12.372 -1.388) 12.450 4.505 ( 0.000 -4.094 -9.061) 9.942======================= Grid point 596 (194/231) =======================q-point: ( 0.54 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.122 ( 0.215 6.975 -5.766) 9.052 1.299 ( 8.050 7.459 -4.803) 11.980 1.690 ( 2.011 16.030 -5.675) 17.124 2.322 ( -1.377 5.059 5.422) 7.543 2.881 ( -5.368 -4.522 1.470) 7.171 2.945 ( 7.195 9.869 9.821) 15.673 3.038 ( -0.085 -6.554 2.884) 7.161 3.354 ( 1.824 4.069 -0.777) 4.526 3.492 ( 3.959 6.429 -2.070) 7.829 3.659 ( 3.805 -8.045 3.787) 9.671 3.842 ( -2.610 -7.066 -2.933) 8.084 4.369 ( -7.833 -2.665 -8.725) 12.024======================= Grid point 597 (195/231) =======================q-point: ( 0.62 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.233 ( 4.982 7.443 -1.293) 9.049 1.526 ( 8.877 10.177 -1.461) 13.583 1.888 ( 5.016 13.575 -2.586) 14.701 2.364 ( 0.425 4.221 1.756) 4.591 2.731 ( -5.343 -6.559 3.962) 9.342 2.952 ( -2.232 -7.247 -1.934) 7.826 3.210 ( 7.395 7.564 6.395) 12.361 3.427 ( 3.260 2.091 0.896) 3.975 3.565 ( -1.166 3.562 -2.613) 4.569 3.682 ( 6.577 -7.251 2.697) 10.154 3.737 ( -2.642 -1.662 -2.654) 4.097 4.169 ( -9.614 -1.003 -5.580) 11.161======================= Grid point 598 (196/231) =======================q-point: ( 0.69 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.391 ( 4.077 7.091 0.505) 8.195 1.761 ( 4.469 12.262 2.043) 13.210 2.087 ( 5.288 7.626 0.016) 9.280 2.459 ( 6.163 3.814 -1.965) 7.509 2.608 ( -3.690 -4.309 0.952) 5.752 2.799 ( -4.642 -7.673 -1.844) 9.155 3.336 ( 0.687 0.578 1.034) 1.370 3.524 ( 4.369 -0.085 0.671) 4.421 3.533 ( -2.619 3.754 0.974) 4.680 3.719 ( -0.034 0.807 0.183) 0.828 3.730 ( 1.870 1.368 -1.666) 2.854 4.018 ( -3.621 -3.292 -0.726) 4.947======================= Grid point 599 (197/231) =======================q-point: ( 0.77 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.485 ( -0.792 5.123 0.342) 5.196 1.905 ( -2.177 10.239 4.042) 11.221 2.169 ( -1.011 -0.136 -2.479) 2.681 2.488 ( -1.562 1.014 -4.366) 4.747 2.587 ( 1.843 -3.857 0.595) 4.316 2.802 ( 9.963 5.465 -0.181) 11.365 3.279 ( -4.606 -3.256 -0.783) 5.694 3.518 ( -3.533 5.569 4.140) 7.786 3.628 ( 4.600 1.448 -1.591) 5.078 3.678 ( -5.455 1.676 0.470) 5.726 3.768 ( 1.610 -1.414 -1.439) 2.581 3.985 ( 3.641 -4.673 1.525) 6.117======================= Grid point 609 (198/231) =======================q-point: ( 0.54 0.54 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.191 ( 0.000 2.131 -9.625) 9.858 1.206 ( 0.000 7.506 -5.665) 9.404 1.808 ( 0.000 14.518 -4.585) 15.224 2.450 ( -0.000 8.192 9.928) 12.871 2.891 ( 0.000 -2.026 -7.101) 7.385 2.947 ( -0.000 -13.341 11.190) 17.412 3.029 ( -0.000 9.824 11.104) 14.826 3.351 ( -0.000 1.737 1.167) 2.093 3.494 ( 0.000 -0.795 -2.705) 2.820 3.583 ( -0.000 0.367 0.669) 0.763 3.802 ( 0.000 -3.565 -4.485) 5.729 4.380 ( 0.000 -2.739 -8.548) 8.977======================= Grid point 610 (199/231) =======================q-point: ( 0.62 0.54 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.206 ( 3.709 4.196 -3.160) 6.431 1.380 ( 11.557 5.938 -5.942) 14.287 1.941 ( 2.139 10.484 -1.983) 10.883 2.511 ( -5.202 7.585 8.919) 12.812 2.771 ( -4.590 -5.966 3.063) 8.127 2.886 ( 0.923 -8.156 -1.229) 8.299 3.201 ( 4.649 8.758 6.347) 11.773 3.382 ( 1.289 -2.540 0.955) 3.004 3.492 ( 6.443 -6.321 2.785) 9.446 3.629 ( -0.362 7.224 -3.792) 8.167 3.748 ( -1.415 -1.140 -3.831) 4.240 4.278 ( -5.938 -1.588 -6.536) 8.972======================= Grid point 611 (200/231) =======================q-point: ( 0.69 0.54 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.346 ( 7.175 3.898 -0.265) 8.170 1.655 ( 14.279 6.028 -4.378) 16.106 2.075 ( 4.644 4.659 2.759) 7.133 2.493 ( -4.340 1.946 6.422) 7.991 2.693 ( -5.091 3.651 -0.742) 6.309 2.786 ( -2.411 -5.651 -0.914) 6.212 3.329 ( -0.015 -1.906 1.358) 2.341 3.394 ( 7.896 -1.394 -0.202) 8.020 3.579 ( 5.123 -1.551 2.372) 5.855 3.654 ( -0.484 2.440 -2.929) 3.843 3.745 ( 0.280 3.691 -0.578) 3.746 4.125 ( -8.434 -0.413 -3.742) 9.236======================= Grid point 623 (201/231) =======================q-point: ( 0.62 0.62 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.182 ( 0.000 1.981 -3.017) 3.609 1.330 ( 0.000 7.243 -1.030) 7.316 1.995 ( -0.000 4.137 0.610) 4.181 2.671 ( -0.000 6.805 6.701) 9.551 2.750 ( -0.000 -8.186 6.823) 10.657 2.797 ( 0.000 -1.989 -6.092) 6.408 3.237 ( -0.000 -0.043 2.095) 2.095 3.373 ( -0.000 -2.972 3.703) 4.748 3.382 ( 0.000 0.956 -0.135) 0.966 3.685 ( 0.000 4.995 -3.889) 6.331 3.749 ( 0.000 2.186 -2.163) 3.075 4.293 ( 0.000 -1.535 -5.550) 5.759======================= Grid point 624 (202/231) =======================q-point: (-0.31 -0.38 -0.77)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.252 ( 5.494 2.008 0.257) 5.855 1.492 ( 9.891 6.551 0.822) 11.893 2.033 ( 2.853 -2.012 5.036) 6.128 2.611 ( -5.883 -0.121 -0.761) 5.933 2.730 ( -1.609 -4.026 -3.711) 5.707 2.837 ( 0.911 8.383 6.336) 10.547 3.214 ( 3.922 -9.780 -0.757) 10.565 3.346 ( -0.512 1.586 -0.805) 1.851 3.467 ( 5.530 -0.475 -0.018) 5.551 3.702 ( -1.167 3.435 -2.156) 4.220 3.786 ( -0.173 4.687 0.883) 4.773 4.225 ( -4.754 -0.331 -3.939) 6.183======================= Grid point 637 (203/231) =======================q-point: (-0.31 -0.31 -0.77)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.244 ( -0.000 3.534 4.777) 5.942 1.471 ( -0.000 5.712 3.920) 6.928 1.989 ( -0.000 -4.661 7.288) 8.651 2.609 ( 0.000 -6.257 -9.007) 10.967 2.763 ( 0.000 6.078 -0.895) 6.143 2.908 ( -0.000 6.601 6.804) 9.480 3.069 ( 0.000 -10.942 -2.426) 11.208 3.378 ( 0.000 -1.837 -2.309) 2.950 3.384 ( 0.000 -0.320 -1.335) 1.373 3.742 ( 0.000 3.538 -1.807) 3.973 3.842 ( -0.000 4.260 3.262) 5.365 4.256 ( 0.000 1.044 -3.528) 3.679======================= Grid point 736 (204/231) =======================q-point: ( 0.31 0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.668 ( -0.000 0.000 13.435) 13.435 0.668 ( -0.000 0.000 13.435) 13.435 1.020 ( -0.000 0.000 21.442) 21.442 2.299 ( 0.000 -0.000 -8.980) 8.980 2.299 ( 0.000 -0.000 -8.980) 8.980 2.985 ( -0.000 0.000 4.110) 4.110 2.985 ( -0.000 0.000 4.110) 4.110 3.061 ( 0.000 -0.000 -13.230) 13.230 3.243 ( -0.000 0.000 0.056) 0.056 3.243 ( 0.000 0.000 0.056) 0.056 4.564 ( -0.000 0.000 7.835) 7.835 4.854 ( 0.000 -0.000 -3.711) 3.711======================= Grid point 737 (205/231) =======================q-point: ( 0.38 0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.650 ( -0.668 -0.386 13.296) 13.319 0.797 ( 2.756 1.591 15.511) 15.834 1.121 ( 3.514 2.029 4.901) 6.362 2.303 ( 6.598 3.809 -0.887) 7.670 2.364 ( 4.504 2.600 -10.136) 11.393 2.917 ( -4.007 -2.313 5.247) 6.995 2.993 ( 1.810 1.045 -11.186) 11.380 3.247 ( 10.844 6.261 5.649) 13.737 3.281 ( 1.633 0.943 -0.156) 1.892 3.393 ( 12.230 7.061 -9.427) 16.980 4.506 ( -7.026 -4.056 6.587) 10.450 4.720 ( -9.903 -5.718 -2.607) 11.729======================= Grid point 738 (206/231) =======================q-point: ( 0.46 0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.730 ( 4.503 2.600 10.003) 11.274 0.880 ( 0.413 0.238 14.294) 14.302 1.237 ( 8.513 4.915 -8.274) 12.848 2.441 ( 5.117 2.954 -10.639) 12.170 2.566 ( 13.850 7.996 7.584) 17.700 2.843 ( -3.847 -2.221 6.111) 7.555 3.035 ( 4.784 2.762 -10.781) 12.113 3.314 ( 1.265 0.731 -0.189) 1.473 3.439 ( 4.588 2.649 2.520) 5.866 3.647 ( 10.705 6.181 -6.077) 13.774 4.287 ( -13.828 -7.984 3.413) 16.328 4.453 ( -11.374 -6.567 -0.447) 13.141======================= Grid point 739 (207/231) =======================q-point: ( 0.54 0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.908 ( 8.475 4.893 5.658) 11.304 0.945 ( 2.998 1.731 7.067) 7.869 1.463 ( 12.323 7.115 -3.365) 14.622 2.531 ( 5.702 3.292 -10.330) 12.250 2.786 ( -2.939 -1.697 6.892) 7.682 2.909 ( 12.735 7.353 6.578) 16.109 3.139 ( 6.778 3.913 -7.166) 10.612 3.339 ( 1.013 0.585 -0.101) 1.174 3.485 ( -0.428 -0.247 -3.532) 3.566 3.779 ( 1.075 0.621 -3.391) 3.611 3.919 ( -17.255 -9.962 1.065) 19.953 4.263 ( -4.952 -2.859 4.125) 7.051======================= Grid point 740 (208/231) =======================q-point: ( 0.62 0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.057 ( 4.957 2.862 3.430) 6.673 1.130 ( 9.462 5.463 1.871) 11.085 1.752 ( 12.690 7.327 1.155) 14.699 2.632 ( 5.272 3.044 -7.446) 9.618 2.754 ( -1.418 -0.819 5.781) 6.008 3.091 ( -1.972 -1.139 -2.279) 3.222 3.242 ( 1.149 0.663 -9.174) 9.269 3.361 ( 0.857 0.495 0.212) 1.012 3.416 ( -0.138 -0.079 2.248) 2.253 3.627 ( -5.640 -3.256 -0.973) 6.585 3.727 ( -3.091 -1.784 1.810) 4.002 4.237 ( -0.118 -0.068 5.003) 5.005======================= Grid point 741 (209/231) =======================q-point: ( 0.69 0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.171 ( 4.312 2.490 -0.630) 5.019 1.332 ( 7.870 4.544 -1.316) 9.182 1.996 ( 6.546 3.779 0.241) 7.563 2.673 ( -2.093 -1.208 6.433) 6.872 2.796 ( 5.291 3.055 -6.011) 8.571 2.822 ( -10.477 -6.049 -8.122) 14.571 3.242 ( -3.832 -2.212 1.361) 4.629 3.378 ( 0.484 0.279 0.743) 0.930 3.393 ( -1.971 -1.138 -0.408) 2.312 3.651 ( 4.267 2.464 3.104) 5.823 3.743 ( 4.133 2.386 -0.895) 4.856 4.246 ( -0.497 -0.287 4.163) 4.202======================= Grid point 750 (210/231) =======================q-point: ( 0.38 0.38 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.728 ( -0.000 3.781 13.382) 13.906 0.840 ( -0.000 5.496 5.940) 8.093 1.175 ( -0.000 4.589 7.838) 9.083 2.194 ( 0.000 -1.682 -3.649) 4.018 2.389 ( 0.000 8.750 -5.272) 10.215 2.963 ( 0.000 3.338 -8.210) 8.862 3.033 ( 0.000 -0.233 -0.306) 0.385 3.108 ( -0.000 5.676 4.640) 7.331 3.231 ( -0.000 0.431 1.780) 1.832 3.447 ( 0.000 14.126 -5.456) 15.143 4.517 ( -0.000 -9.591 6.110) 11.371 4.746 ( 0.000 -6.465 -4.035) 7.621======================= Grid point 751 (211/231) =======================q-point: ( 0.46 0.38 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.790 ( -1.533 7.084 7.555) 10.469 0.968 ( 2.909 6.141 10.222) 12.275 1.197 ( -1.563 6.946 -5.866) 9.225 2.268 ( 8.584 -1.136 -3.931) 9.509 2.521 ( 6.252 10.543 2.845) 12.583 2.950 ( -6.066 1.322 4.205) 7.498 2.999 ( 1.244 6.100 -9.760) 11.576 3.203 ( 4.877 -3.121 -1.735) 6.045 3.381 ( 8.731 3.497 5.856) 11.079 3.584 ( 3.960 10.719 -5.129) 12.525 4.370 ( -5.707 -12.653 4.332) 14.540 4.574 ( -9.821 -6.588 -3.869) 12.443======================= Grid point 752 (212/231) =======================q-point: ( 0.54 0.38 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.893 ( 3.050 7.950 2.702) 8.934 1.054 ( -3.353 9.245 10.141) 14.126 1.343 ( 9.542 10.358 -4.692) 14.845 2.375 ( 8.145 -1.573 -8.787) 12.084 2.804 ( 9.127 8.400 7.647) 14.572 2.879 ( -3.185 1.948 5.960) 7.033 3.080 ( 3.684 6.633 -8.214) 11.182 3.239 ( 4.422 -4.207 -2.740) 6.690 3.501 ( 1.457 2.235 0.824) 2.792 3.741 ( 4.545 4.285 -2.035) 6.570 4.109 ( -12.736 -10.367 1.228) 16.468 4.322 ( -8.235 -7.212 0.415) 10.954======================= Grid point 753 (213/231) =======================q-point: ( 0.62 0.38 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.049 ( 4.414 7.562 1.691) 8.918 1.163 ( -0.121 13.263 7.913) 15.445 1.631 ( 11.805 10.722 0.283) 15.949 2.478 ( 9.187 -1.271 -9.939) 13.594 2.800 ( -3.206 -2.138 6.976) 7.970 3.081 ( 4.660 5.878 0.893) 7.554 3.149 ( 2.701 -3.180 -7.930) 8.961 3.297 ( 5.803 3.743 1.557) 7.079 3.516 ( -1.962 3.680 -2.328) 4.776 3.740 ( -7.472 -1.819 -4.044) 8.688 3.788 ( -10.312 -4.892 2.280) 11.638 4.215 ( 1.100 -5.510 5.832) 8.098======================= Grid point 754 (214/231) =======================q-point: ( 0.69 0.38 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.180 ( 1.490 7.192 2.349) 7.711 1.337 ( 2.069 13.343 2.935) 13.818 1.923 ( 9.208 8.509 1.597) 12.639 2.593 ( 8.026 -1.684 -7.956) 11.426 2.754 ( -0.483 -3.432 4.719) 5.856 2.923 ( -9.824 -7.932 -7.234) 14.551 3.246 ( 3.324 5.451 -2.804) 6.973 3.387 ( -2.522 0.286 0.249) 2.551 3.511 ( -7.869 4.246 -0.896) 8.986 3.601 ( 4.416 1.470 1.810) 4.994 3.719 ( 0.367 -0.375 2.003) 2.070 4.221 ( 2.272 -4.741 5.250) 7.430======================= Grid point 764 (215/231) =======================q-point: ( 0.46 0.46 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.950 ( -0.000 9.849 6.969) 12.065 0.953 ( 0.000 5.382 -3.112) 6.217 1.290 ( 0.000 8.183 -8.076) 11.497 2.203 ( -0.000 2.561 4.132) 4.861 2.571 ( -0.000 9.852 4.696) 10.914 2.988 ( 0.000 -2.247 -3.962) 4.554 3.034 ( 0.000 8.783 -8.516) 12.233 3.265 ( -0.000 4.050 9.380) 10.217 3.272 ( -0.000 1.799 2.582) 3.147 3.633 ( 0.000 7.155 -1.954) 7.417 4.278 ( -0.000 -16.427 2.650) 16.639 4.581 ( 0.000 -6.511 -6.915) 9.498======================= Grid point 765 (216/231) =======================q-point: ( 0.54 0.46 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.955 ( -0.927 7.540 -3.139) 8.219 1.142 ( 6.047 6.990 1.185) 9.319 1.363 ( 1.117 14.127 -6.118) 15.436 2.264 ( 1.710 2.183 1.844) 3.330 2.770 ( 8.022 10.501 9.128) 16.061 2.951 ( -1.317 -2.596 -1.402) 3.232 3.083 ( -1.180 5.117 -4.131) 6.681 3.201 ( -1.982 4.637 -1.578) 5.284 3.457 ( 6.552 0.821 4.741) 8.129 3.711 ( 3.077 3.320 1.017) 4.639 4.095 ( -2.526 -16.208 1.664) 16.488 4.415 ( -8.763 -5.461 -7.558) 12.796======================= Grid point 766 (217/231) =======================q-point: ( 0.62 0.46 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.060 ( 4.084 8.830 -1.247) 9.808 1.312 ( 3.414 11.074 2.724) 11.905 1.582 ( 7.728 15.017 -1.590) 16.964 2.317 ( 3.635 0.654 -2.664) 4.554 2.855 ( -4.277 -4.190 3.020) 6.706 3.045 ( 4.193 2.041 4.212) 6.284 3.081 ( 3.747 3.601 -1.393) 5.380 3.279 ( 3.151 8.962 -3.321) 10.063 3.533 ( 1.333 0.628 0.895) 1.724 3.764 ( -0.081 -1.286 -0.284) 1.319 3.903 ( -4.750 -11.215 1.595) 12.284 4.192 ( -6.753 -4.345 -2.861) 8.524======================= Grid point 767 (218/231) =======================q-point: ( 0.69 0.46 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.225 ( 3.840 9.106 0.428) 9.892 1.495 ( 1.087 14.950 4.805) 15.741 1.871 ( 9.074 12.348 0.864) 15.347 2.402 ( 7.693 0.113 -6.144) 9.846 2.742 ( -3.098 -6.888 1.939) 7.797 2.952 ( -5.077 -7.424 -2.120) 9.240 3.251 ( 3.427 7.655 -1.851) 8.589 3.429 ( 1.957 6.206 0.263) 6.512 3.548 ( 2.012 -0.228 0.800) 2.177 3.702 ( -7.198 0.355 -0.733) 7.244 3.725 ( -3.524 -2.043 -0.550) 4.111 4.123 ( 2.750 -6.611 3.805) 8.109======================= Grid point 778 (219/231) =======================q-point: ( 0.54 0.54 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.037 ( 0.000 7.005 -7.036) 9.928 1.095 ( 0.000 4.300 -7.009) 8.223 1.479 ( 0.000 15.715 -5.523) 16.657 2.337 ( -0.000 6.272 9.359) 11.266 2.830 ( -0.000 11.087 10.399) 15.201 2.911 ( 0.000 -2.255 -6.077) 6.482 3.150 ( 0.000 3.577 -1.196) 3.771 3.322 ( -0.000 1.720 1.704) 2.421 3.362 ( -0.000 2.351 4.732) 5.284 3.703 ( -0.000 -1.529 3.663) 3.969 3.953 ( 0.000 -14.759 -1.980) 14.891 4.415 ( 0.000 -4.464 -9.788) 10.758======================= Grid point 779 (220/231) =======================q-point: ( 0.62 0.54 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.075 ( 2.124 7.405 -3.986) 8.674 1.239 ( 10.717 5.774 -7.574) 14.338 1.648 ( 2.798 16.310 -3.175) 16.850 2.389 ( -4.357 6.729 8.482) 11.670 2.858 ( -1.510 -3.735 -5.041) 6.453 3.039 ( 6.707 9.940 9.069) 15.034 3.083 ( -5.055 -6.027 5.544) 9.623 3.327 ( 0.397 7.903 -4.113) 8.918 3.493 ( 5.269 1.684 1.902) 5.849 3.699 ( 3.448 -7.907 4.421) 9.693 3.814 ( -1.460 -8.869 -2.953) 9.461 4.285 ( -6.902 -2.115 -8.543) 11.185======================= Grid point 792 (221/231) =======================q-point: (-0.38 -0.38 -0.69)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.109 ( 0.000 3.498 -7.356) 8.145 1.158 ( 0.000 8.978 -4.139) 9.886 1.772 ( 0.000 15.180 -3.014) 15.476 2.545 ( -0.000 7.899 9.986) 12.733 2.822 ( 0.000 -2.427 -7.536) 7.918 3.041 ( -0.000 -8.581 8.037) 11.757 3.138 ( -0.000 4.193 11.774) 12.499 3.359 ( -0.000 1.342 0.482) 1.426 3.454 ( 0.000 4.132 -4.883) 6.397 3.605 ( -0.000 -5.540 2.995) 6.297 3.759 ( 0.000 -3.764 -4.357) 5.758 4.300 ( 0.000 -1.407 -7.972) 8.095======================= Grid point 920 (222/231) =======================q-point: ( 0.38 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.776 ( -0.000 0.000 9.067) 9.067 0.776 ( -0.000 0.000 9.067) 9.067 1.195 ( -0.000 0.000 14.987) 14.987 2.225 ( 0.000 -0.000 -6.400) 6.400 2.225 ( 0.000 -0.000 -6.400) 6.400 2.948 ( 0.000 -0.000 -10.166) 10.166 3.016 ( -0.000 0.000 2.575) 2.575 3.016 ( -0.000 0.000 2.575) 2.575 3.244 ( -0.000 0.000 -0.003) 0.003 3.244 ( 0.000 -0.000 -0.003) 0.003 4.636 ( -0.000 0.000 7.165) 7.165 4.815 ( 0.000 -0.000 -4.523) 4.523======================= Grid point 921 (223/231) =======================q-point: ( 0.46 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.763 ( -0.601 -0.347 10.375) 10.398 0.912 ( 6.560 3.788 7.586) 10.720 1.154 ( -5.601 -3.234 2.945) 7.107 2.275 ( 3.751 2.166 -8.445) 9.491 2.312 ( 10.391 5.999 2.152) 12.190 2.901 ( 1.245 0.719 -7.735) 7.868 2.962 ( -3.419 -1.974 4.283) 5.825 3.276 ( 1.624 0.938 -0.871) 2.068 3.285 ( 15.945 9.206 -1.006) 18.439 3.324 ( 5.947 3.433 -1.865) 7.115 4.564 ( -7.896 -4.559 5.463) 10.629 4.692 ( -8.879 -5.126 -2.927) 10.662======================= Grid point 922 (224/231) =======================q-point: ( 0.54 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.824 ( 3.299 1.905 9.486) 10.222 1.007 ( -3.218 -1.858 10.758) 11.382 1.164 ( 10.939 6.316 -5.386) 13.731 2.343 ( 4.760 2.748 -9.820) 11.253 2.625 ( 14.340 8.279 3.582) 16.942 2.898 ( -3.328 -1.921 5.482) 6.694 2.956 ( 5.314 3.068 -4.711) 7.736 3.308 ( 1.387 0.801 -1.079) 1.931 3.428 ( 3.368 1.945 -5.066) 6.387 3.611 ( 11.239 6.489 -1.125) 13.027 4.306 ( -15.322 -8.846 0.501) 17.699 4.468 ( -9.338 -5.391 3.741) 11.413======================= Grid point 923 (225/231) =======================q-point: ( 0.62 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.969 ( 6.812 3.933 7.071) 10.577 1.020 ( 1.837 1.061 8.396) 8.660 1.449 ( 13.818 7.978 0.698) 15.971 2.432 ( 5.854 3.380 -10.444) 12.441 2.850 ( -2.525 -1.458 6.659) 7.269 2.915 ( 10.658 6.153 -5.899) 13.647 3.116 ( 7.914 4.569 2.851) 9.572 3.334 ( 1.231 0.711 -0.927) 1.697 3.429 ( -1.469 -0.848 -7.622) 7.809 3.741 ( 0.139 0.080 -4.292) 4.295 3.934 ( -15.175 -8.761 1.968) 17.633 4.326 ( -4.397 -2.538 8.563) 9.955======================= Grid point 934 (226/231) =======================q-point: ( 0.46 0.46 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.847 ( -0.000 4.218 11.107) 11.880 0.869 ( 0.000 2.819 0.042) 2.820 1.213 ( -0.000 -2.333 0.277) 2.349 2.180 ( -0.000 0.604 0.853) 1.045 2.354 ( 0.000 11.827 -2.383) 12.065 2.887 ( 0.000 2.515 -6.355) 6.834 3.022 ( 0.000 -1.834 -1.958) 2.683 3.165 ( -0.000 8.595 6.649) 10.867 3.249 ( -0.000 1.209 1.911) 2.261 3.399 ( 0.000 13.043 -4.778) 13.890 4.570 ( -0.000 -10.750 4.783) 11.766 4.705 ( 0.000 -6.803 -4.230) 8.011======================= Grid point 935 (227/231) =======================q-point: ( 0.54 0.46 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.849 ( -0.940 2.876 3.923) 4.954 1.045 ( 8.666 5.871 5.891) 12.011 1.138 ( -4.827 3.842 -5.530) 8.285 2.238 ( 3.826 0.724 -1.916) 4.340 2.554 ( 8.286 13.261 2.810) 15.887 2.922 ( 1.876 5.518 -4.693) 7.483 2.983 ( -3.067 -0.369 1.669) 3.511 3.190 ( 1.889 -1.774 -0.834) 2.722 3.426 ( 5.894 3.807 3.102) 7.672 3.543 ( 5.182 12.697 -2.828) 14.003 4.403 ( -6.536 -13.109 2.113) 14.800 4.545 ( -7.405 -8.362 -1.967) 11.342======================= Grid point 936 (228/231) =======================q-point: ( 0.62 0.46 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.923 ( 4.244 4.220 3.467) 6.917 1.128 ( -1.733 8.402 4.749) 9.805 1.324 ( 11.465 10.454 1.216) 15.563 2.303 ( 5.249 -0.043 -6.109) 8.055 2.836 ( 7.534 11.570 -2.667) 14.062 2.923 ( -3.806 0.347 3.753) 5.356 3.044 ( 6.404 4.685 1.777) 8.132 3.212 ( 4.425 -3.688 -2.695) 6.359 3.492 ( -1.019 4.044 -2.550) 4.888 3.724 ( 3.289 4.892 -1.621) 6.114 4.109 ( -13.858 -10.117 -1.005) 17.187 4.352 ( -3.503 -9.499 5.417) 11.482======================= Grid point 948 (229/231) =======================q-point: ( 0.54 0.54 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.904 ( 0.000 3.891 -7.120) 8.114 1.018 ( -0.000 2.874 6.444) 7.056 1.197 ( 0.000 8.795 -10.290) 13.536 2.259 ( -0.000 4.408 7.667) 8.843 2.619 ( -0.000 13.576 4.262) 14.230 2.947 ( 0.000 -3.105 -4.754) 5.679 2.962 ( 0.000 8.259 -5.447) 9.893 3.294 ( -0.000 1.724 1.912) 2.575 3.356 ( -0.000 4.133 9.293) 10.170 3.616 ( 0.000 10.150 -1.559) 10.269 4.299 ( -0.000 -17.701 1.640) 17.777 4.518 ( 0.000 -8.435 -6.308) 10.533======================= Grid point 1105 (230/231) =======================q-point: ( 0.46 0.46 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.835 ( -0.000 0.000 3.245) 3.245 0.835 ( -0.000 0.000 3.245) 3.245 1.294 ( -0.000 0.000 5.515) 5.515 2.183 ( 0.000 -0.000 -2.357) 2.357 2.183 ( 0.000 -0.000 -2.357) 2.357 2.879 ( 0.000 -0.000 -3.923) 3.923 3.033 ( -0.000 0.000 0.880) 0.880 3.033 ( -0.000 0.000 0.880) 0.880 3.244 ( -0.000 -0.000 -0.012) 0.012 3.244 ( 0.000 -0.000 -0.012) 0.012 4.697 ( -0.000 0.000 5.248) 5.248 4.771 ( 0.000 -0.000 -4.343) 4.343======================= Grid point 1106 (231/231) =======================q-point: ( 0.54 0.46 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 3.35e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.841 ( 0.504 0.291 5.791) 5.820 0.925 ( 6.548 3.781 -4.511) 8.805 1.190 ( -7.253 -4.188 4.236) 9.386 2.209 ( 2.396 1.383 -5.252) 5.936 2.334 ( 11.821 6.825 2.236) 13.832 2.858 ( 1.352 0.781 -0.751) 1.732 2.997 ( -2.636 -1.522 3.210) 4.423 3.230 ( 10.542 6.087 -7.026) 14.055 3.265 ( 1.447 0.835 -1.516) 2.256 3.355 ( 9.755 5.632 4.609) 12.171 4.597 ( -9.486 -5.477 0.247) 10.956 4.677 ( -6.693 -3.864 0.752) 7.765=================== 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 3/26364 10.0 165.386 165.386 376.123 0.000 -0.000 -0.000 3/26364 20.0 77.422 77.422 81.317 0.000 -0.000 -0.000 3/26364 30.0 37.837 37.837 28.043 0.000 -0.000 -0.000 3/26364 40.0 23.663 23.663 15.064 0.000 -0.000 -0.000 3/26364 50.0 17.297 17.297 10.354 0.000 -0.000 -0.000 3/26364 60.0 13.776 13.776 8.031 0.000 -0.000 -0.000 3/26364 70.0 11.535 11.535 6.641 0.000 -0.000 -0.000 3/26364 80.0 9.968 9.968 5.702 0.000 -0.000 -0.000 3/26364 90.0 8.803 8.803 5.018 0.000 -0.000 -0.000 3/26364 100.0 7.896 7.896 4.492 0.000 -0.000 -0.000 3/26364 110.0 7.167 7.167 4.072 0.000 -0.000 -0.000 3/26364 120.0 6.566 6.566 3.728 0.000 -0.000 -0.000 3/26364 130.0 6.062 6.062 3.439 0.000 -0.000 -0.000 3/26364 140.0 5.632 5.632 3.194 0.000 -0.000 -0.000 3/26364 150.0 5.260 5.260 2.983 0.000 -0.000 -0.000 3/26364 160.0 4.936 4.936 2.798 0.000 -0.000 -0.000 3/26364 170.0 4.649 4.649 2.636 0.000 -0.000 -0.000 3/26364 180.0 4.395 4.395 2.491 0.000 -0.000 -0.000 3/26364 190.0 4.168 4.168 2.362 0.000 -0.000 -0.000 3/26364 200.0 3.963 3.963 2.246 0.000 -0.000 -0.000 3/26364 210.0 3.777 3.777 2.141 0.000 -0.000 -0.000 3/26364 220.0 3.609 3.609 2.045 0.000 -0.000 -0.000 3/26364 230.0 3.455 3.455 1.958 0.000 -0.000 -0.000 3/26364 240.0 3.313 3.313 1.878 0.000 -0.000 -0.000 3/26364 250.0 3.183 3.183 1.804 0.000 -0.000 -0.000 3/26364 260.0 3.063 3.063 1.736 0.000 -0.000 -0.000 3/26364 270.0 2.952 2.952 1.672 0.000 -0.000 -0.000 3/26364 280.0 2.848 2.848 1.614 0.000 -0.000 -0.000 3/26364 290.0 2.751 2.751 1.559 0.000 -0.000 -0.000 3/26364 300.0 2.661 2.661 1.508 0.000 -0.000 -0.000 3/26364 310.0 2.577 2.577 1.460 0.000 -0.000 -0.000 3/26364 320.0 2.498 2.498 1.415 0.000 -0.000 -0.000 3/26364 330.0 2.423 2.423 1.373 0.000 -0.000 -0.000 3/26364 340.0 2.353 2.353 1.333 0.000 -0.000 -0.000 3/26364 350.0 2.287 2.287 1.296 0.000 -0.000 -0.000 3/26364 360.0 2.224 2.224 1.260 0.000 -0.000 -0.000 3/26364 370.0 2.165 2.165 1.227 0.000 -0.000 -0.000 3/26364 380.0 2.109 2.109 1.195 0.000 -0.000 -0.000 3/26364 390.0 2.056 2.056 1.165 0.000 -0.000 -0.000 3/26364 400.0 2.005 2.005 1.136 0.000 -0.000 -0.000 3/26364 410.0 1.957 1.957 1.109 0.000 -0.000 -0.000 3/26364 420.0 1.911 1.911 1.083 0.000 -0.000 -0.000 3/26364 430.0 1.867 1.867 1.058 0.000 -0.000 -0.000 3/26364 440.0 1.825 1.825 1.034 0.000 -0.000 -0.000 3/26364 450.0 1.785 1.785 1.012 0.000 -0.000 -0.000 3/26364 460.0 1.747 1.747 0.990 0.000 -0.000 -0.000 3/26364 470.0 1.710 1.710 0.969 0.000 -0.000 -0.000 3/26364 480.0 1.675 1.675 0.949 0.000 -0.000 -0.000 3/26364 490.0 1.642 1.642 0.930 0.000 -0.000 -0.000 3/26364 500.0 1.609 1.609 0.912 0.000 -0.000 -0.000 3/26364 510.0 1.578 1.578 0.894 0.000 -0.000 -0.000 3/26364 520.0 1.548 1.548 0.877 0.000 -0.000 -0.000 3/26364 530.0 1.519 1.519 0.861 0.000 -0.000 -0.000 3/26364 540.0 1.491 1.491 0.845 0.000 -0.000 -0.000 3/26364 550.0 1.465 1.465 0.830 0.000 -0.000 -0.000 3/26364 560.0 1.439 1.439 0.815 0.000 -0.000 -0.000 3/26364 570.0 1.414 1.414 0.801 0.000 -0.000 -0.000 3/26364 580.0 1.390 1.390 0.787 0.000 -0.000 -0.000 3/26364 590.0 1.366 1.366 0.774 0.000 -0.000 -0.000 3/26364 600.0 1.344 1.344 0.761 0.000 -0.000 -0.000 3/26364 610.0 1.322 1.322 0.749 0.000 -0.000 -0.000 3/26364 620.0 1.301 1.301 0.737 0.000 -0.000 -0.000 3/26364 630.0 1.281 1.281 0.726 0.000 -0.000 -0.000 3/26364 640.0 1.261 1.261 0.714 0.000 -0.000 -0.000 3/26364 650.0 1.242 1.242 0.703 0.000 -0.000 -0.000 3/26364 660.0 1.223 1.223 0.693 0.000 -0.000 -0.000 3/26364 670.0 1.205 1.205 0.683 0.000 -0.000 -0.000 3/26364 680.0 1.187 1.187 0.673 0.000 -0.000 -0.000 3/26364 690.0 1.170 1.170 0.663 0.000 -0.000 -0.000 3/26364 700.0 1.154 1.154 0.654 0.000 -0.000 -0.000 3/26364 710.0 1.138 1.138 0.645 0.000 -0.000 -0.000 3/26364 720.0 1.122 1.122 0.636 0.000 -0.000 -0.000 3/26364 730.0 1.107 1.107 0.627 0.000 -0.000 -0.000 3/26364 740.0 1.092 1.092 0.619 0.000 -0.000 -0.000 3/26364 750.0 1.078 1.078 0.611 0.000 -0.000 -0.000 3/26364 760.0 1.064 1.064 0.603 0.000 -0.000 -0.000 3/26364 770.0 1.050 1.050 0.595 0.000 -0.000 -0.000 3/26364 780.0 1.036 1.036 0.587 0.000 -0.000 -0.000 3/26364 790.0 1.023 1.023 0.580 0.000 -0.000 -0.000 3/26364 800.0 1.011 1.011 0.573 0.000 -0.000 -0.000 3/26364 810.0 0.998 0.998 0.566 0.000 -0.000 -0.000 3/26364 820.0 0.986 0.986 0.559 0.000 -0.000 -0.000 3/26364 830.0 0.975 0.975 0.552 0.000 -0.000 -0.000 3/26364 840.0 0.963 0.963 0.546 0.000 -0.000 -0.000 3/26364 850.0 0.952 0.952 0.539 0.000 -0.000 -0.000 3/26364 860.0 0.941 0.941 0.533 0.000 -0.000 -0.000 3/26364 870.0 0.930 0.930 0.527 0.000 -0.000 -0.000 3/26364 880.0 0.920 0.920 0.521 0.000 -0.000 -0.000 3/26364 890.0 0.909 0.909 0.515 0.000 -0.000 -0.000 3/26364 900.0 0.899 0.899 0.510 0.000 -0.000 -0.000 3/26364 910.0 0.890 0.890 0.504 0.000 -0.000 -0.000 3/26364 920.0 0.880 0.880 0.499 0.000 -0.000 -0.000 3/26364 930.0 0.871 0.871 0.493 0.000 -0.000 -0.000 3/26364 940.0 0.861 0.861 0.488 0.000 -0.000 -0.000 3/26364 950.0 0.852 0.852 0.483 0.000 -0.000 -0.000 3/26364 960.0 0.844 0.844 0.478 0.000 -0.000 -0.000 3/26364 970.0 0.835 0.835 0.473 0.000 -0.000 -0.000 3/26364 980.0 0.826 0.826 0.468 0.000 -0.000 -0.000 3/26364 990.0 0.818 0.818 0.464 0.000 -0.000 -0.000 3/26364 1000.0 0.810 0.810 0.459 0.000 -0.000 -0.000 3/26364Thermal conductivity related properties were written into "kappa-m131313.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 23:11:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|