# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/c4e9dddc-38e0-4a31-973d-7a31b0a869db/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 Na2PdC2 / P-3m1 (164) / materials id 4823](https://mdr.nims.go.jp/datasets/621ec0b6-c938-49c4-8f0c-1862fad5b95a) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 20:28:34]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [3 3 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)Number of symmetry operations in supercell: 324------------------------------ primitive cell ------------------------------Lattice vectors: a 4.451317851934537 0.000000000000000 0.000000000000000 b -2.225658925967267 3.854954340094487 0.000000000000000 c 0.000000000000000 0.000000000000000 5.222819050000000Atomic positions (fractional): *1 C 0.00000000000000 0.00000000000000 0.37855788702574 12.011 2 C 0.00000000000000 0.00000000000000 0.62144211297426 12.011 *3 Na 0.33333333333333 0.66666666666667 0.28028856776232 22.990 4 Na 0.66666666666667 0.33333333333333 0.71971143223768 22.990 *5 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420-------------------------------- unit cell ---------------------------------Lattice vectors: a 4.451317851934537 0.000000000000000 0.000000000000000 b -2.225658925967267 3.854954340094487 0.000000000000000 c 0.000000000000000 0.000000000000000 5.222819050000000Atomic positions (fractional): *1 C 0.00000000000000 0.00000000000000 0.37855788702574 12.011 > 1 2 C 0.00000000000000 0.00000000000000 0.62144211297426 12.011 > 2 *3 Na 0.33333333333333 0.66666666666667 0.28028856776232 22.990 > 3 4 Na 0.66666666666667 0.33333333333333 0.71971143223768 22.990 > 4 *5 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 5-------------------------------- super cell --------------------------------Lattice vectors: a 13.353953555803610 0.000000000000000 0.000000000000000 b -6.676976777901801 11.564863020283461 0.000000000000000 c 0.000000000000000 0.000000000000000 15.668457150000000Atomic positions (fractional): *1 C 0.00000000000000 0.00000000000000 0.12618596234191 12.011 > 1 2 C 0.33333333333333 0.00000000000000 0.12618596234191 12.011 > 1 3 C 0.66666666666667 0.00000000000000 0.12618596234191 12.011 > 1 4 C 0.00000000000000 0.33333333333333 0.12618596234191 12.011 > 1 5 C 0.33333333333333 0.33333333333333 0.12618596234191 12.011 > 1 6 C 0.66666666666667 0.33333333333333 0.12618596234191 12.011 > 1 7 C 0.00000000000000 0.66666666666667 0.12618596234191 12.011 > 1 8 C 0.33333333333333 0.66666666666667 0.12618596234191 12.011 > 1 9 C 0.66666666666667 0.66666666666667 0.12618596234191 12.011 > 1 10 C 0.00000000000000 0.00000000000000 0.45951929567525 12.011 > 1 11 C 0.33333333333333 0.00000000000000 0.45951929567525 12.011 > 1 12 C 0.66666666666667 0.00000000000000 0.45951929567525 12.011 > 1 13 C 0.00000000000000 0.33333333333333 0.45951929567525 12.011 > 1 14 C 0.33333333333333 0.33333333333333 0.45951929567525 12.011 > 1 15 C 0.66666666666667 0.33333333333333 0.45951929567525 12.011 > 1 16 C 0.00000000000000 0.66666666666667 0.45951929567525 12.011 > 1 17 C 0.33333333333333 0.66666666666667 0.45951929567525 12.011 > 1 18 C 0.66666666666667 0.66666666666667 0.45951929567525 12.011 > 1 19 C 0.00000000000000 0.00000000000000 0.79285262900858 12.011 > 1 20 C 0.33333333333333 0.00000000000000 0.79285262900858 12.011 > 1 21 C 0.66666666666667 0.00000000000000 0.79285262900858 12.011 > 1 22 C 0.00000000000000 0.33333333333333 0.79285262900858 12.011 > 1 23 C 0.33333333333333 0.33333333333333 0.79285262900858 12.011 > 1 24 C 0.66666666666667 0.33333333333333 0.79285262900858 12.011 > 1 25 C 0.00000000000000 0.66666666666667 0.79285262900858 12.011 > 1 26 C 0.33333333333333 0.66666666666667 0.79285262900858 12.011 > 1 27 C 0.66666666666667 0.66666666666667 0.79285262900858 12.011 > 1 28 C 0.00000000000000 0.00000000000000 0.20714737099142 12.011 > 2 29 C 0.33333333333333 0.00000000000000 0.20714737099142 12.011 > 2 30 C 0.66666666666667 0.00000000000000 0.20714737099142 12.011 > 2 31 C 0.00000000000000 0.33333333333333 0.20714737099142 12.011 > 2 32 C 0.33333333333333 0.33333333333333 0.20714737099142 12.011 > 2 33 C 0.66666666666667 0.33333333333333 0.20714737099142 12.011 > 2 34 C 0.00000000000000 0.66666666666667 0.20714737099142 12.011 > 2 35 C 0.33333333333333 0.66666666666667 0.20714737099142 12.011 > 2 36 C 0.66666666666667 0.66666666666667 0.20714737099142 12.011 > 2 37 C 0.00000000000000 0.00000000000000 0.54048070432475 12.011 > 2 38 C 0.33333333333333 0.00000000000000 0.54048070432475 12.011 > 2 39 C 0.66666666666667 0.00000000000000 0.54048070432475 12.011 > 2 40 C 0.00000000000000 0.33333333333333 0.54048070432475 12.011 > 2 41 C 0.33333333333333 0.33333333333333 0.54048070432475 12.011 > 2 42 C 0.66666666666667 0.33333333333333 0.54048070432475 12.011 > 2 43 C 0.00000000000000 0.66666666666667 0.54048070432475 12.011 > 2 44 C 0.33333333333333 0.66666666666667 0.54048070432475 12.011 > 2 45 C 0.66666666666667 0.66666666666667 0.54048070432475 12.011 > 2 46 C 0.00000000000000 0.00000000000000 0.87381403765809 12.011 > 2 47 C 0.33333333333333 0.00000000000000 0.87381403765809 12.011 > 2 48 C 0.66666666666667 0.00000000000000 0.87381403765809 12.011 > 2 49 C 0.00000000000000 0.33333333333333 0.87381403765809 12.011 > 2 50 C 0.33333333333333 0.33333333333333 0.87381403765809 12.011 > 2 51 C 0.66666666666667 0.33333333333333 0.87381403765809 12.011 > 2 52 C 0.00000000000000 0.66666666666667 0.87381403765809 12.011 > 2 53 C 0.33333333333333 0.66666666666667 0.87381403765809 12.011 > 2 54 C 0.66666666666667 0.66666666666667 0.87381403765809 12.011 > 2 *55 Na 0.11111111111111 0.22222222222222 0.09342952258744 22.990 > 3 56 Na 0.44444444444444 0.22222222222222 0.09342952258744 22.990 > 3 57 Na 0.77777777777778 0.22222222222222 0.09342952258744 22.990 > 3 58 Na 0.11111111111111 0.55555555555556 0.09342952258744 22.990 > 3 59 Na 0.44444444444444 0.55555555555556 0.09342952258744 22.990 > 3 60 Na 0.77777777777778 0.55555555555556 0.09342952258744 22.990 > 3 61 Na 0.11111111111111 0.88888888888889 0.09342952258744 22.990 > 3 62 Na 0.44444444444444 0.88888888888889 0.09342952258744 22.990 > 3 63 Na 0.77777777777778 0.88888888888889 0.09342952258744 22.990 > 3 64 Na 0.11111111111111 0.22222222222222 0.42676285592077 22.990 > 3 65 Na 0.44444444444444 0.22222222222222 0.42676285592077 22.990 > 3 66 Na 0.77777777777778 0.22222222222222 0.42676285592077 22.990 > 3 67 Na 0.11111111111111 0.55555555555556 0.42676285592077 22.990 > 3 68 Na 0.44444444444444 0.55555555555556 0.42676285592077 22.990 > 3 69 Na 0.77777777777778 0.55555555555556 0.42676285592077 22.990 > 3 70 Na 0.11111111111111 0.88888888888889 0.42676285592077 22.990 > 3 71 Na 0.44444444444444 0.88888888888889 0.42676285592077 22.990 > 3 72 Na 0.77777777777778 0.88888888888889 0.42676285592077 22.990 > 3 73 Na 0.11111111111111 0.22222222222222 0.76009618925411 22.990 > 3 74 Na 0.44444444444444 0.22222222222222 0.76009618925411 22.990 > 3 75 Na 0.77777777777778 0.22222222222222 0.76009618925411 22.990 > 3 76 Na 0.11111111111111 0.55555555555556 0.76009618925411 22.990 > 3 77 Na 0.44444444444444 0.55555555555556 0.76009618925411 22.990 > 3 78 Na 0.77777777777778 0.55555555555556 0.76009618925411 22.990 > 3 79 Na 0.11111111111111 0.88888888888889 0.76009618925411 22.990 > 3 80 Na 0.44444444444444 0.88888888888889 0.76009618925411 22.990 > 3 81 Na 0.77777777777778 0.88888888888889 0.76009618925411 22.990 > 3 82 Na 0.22222222222222 0.11111111111111 0.23990381074589 22.990 > 4 83 Na 0.55555555555556 0.11111111111111 0.23990381074589 22.990 > 4 84 Na 0.88888888888889 0.11111111111111 0.23990381074589 22.990 > 4 85 Na 0.22222222222222 0.44444444444444 0.23990381074589 22.990 > 4 86 Na 0.55555555555556 0.44444444444444 0.23990381074589 22.990 > 4 87 Na 0.88888888888889 0.44444444444444 0.23990381074589 22.990 > 4 88 Na 0.22222222222222 0.77777777777778 0.23990381074589 22.990 > 4 89 Na 0.55555555555556 0.77777777777778 0.23990381074589 22.990 > 4 90 Na 0.88888888888889 0.77777777777778 0.23990381074589 22.990 > 4 91 Na 0.22222222222222 0.11111111111111 0.57323714407923 22.990 > 4 92 Na 0.55555555555556 0.11111111111111 0.57323714407923 22.990 > 4 93 Na 0.88888888888889 0.11111111111111 0.57323714407923 22.990 > 4 94 Na 0.22222222222222 0.44444444444444 0.57323714407923 22.990 > 4 95 Na 0.55555555555556 0.44444444444444 0.57323714407923 22.990 > 4 96 Na 0.88888888888889 0.44444444444444 0.57323714407923 22.990 > 4 97 Na 0.22222222222222 0.77777777777778 0.57323714407923 22.990 > 4 98 Na 0.55555555555556 0.77777777777778 0.57323714407923 22.990 > 4 99 Na 0.88888888888889 0.77777777777778 0.57323714407923 22.990 > 4 100 Na 0.22222222222222 0.11111111111111 0.90657047741256 22.990 > 4 101 Na 0.55555555555556 0.11111111111111 0.90657047741256 22.990 > 4 102 Na 0.88888888888889 0.11111111111111 0.90657047741256 22.990 > 4 103 Na 0.22222222222222 0.44444444444444 0.90657047741256 22.990 > 4 104 Na 0.55555555555556 0.44444444444444 0.90657047741256 22.990 > 4 105 Na 0.88888888888889 0.44444444444444 0.90657047741256 22.990 > 4 106 Na 0.22222222222222 0.77777777777778 0.90657047741256 22.990 > 4 107 Na 0.55555555555556 0.77777777777778 0.90657047741256 22.990 > 4 108 Na 0.88888888888889 0.77777777777778 0.90657047741256 22.990 > 4 *109 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 5 110 Pd 0.33333333333333 0.00000000000000 0.00000000000000 106.420 > 5 111 Pd 0.66666666666667 0.00000000000000 0.00000000000000 106.420 > 5 112 Pd 0.00000000000000 0.33333333333333 0.00000000000000 106.420 > 5 113 Pd 0.33333333333333 0.33333333333333 0.00000000000000 106.420 > 5 114 Pd 0.66666666666667 0.33333333333333 0.00000000000000 106.420 > 5 115 Pd 0.00000000000000 0.66666666666667 0.00000000000000 106.420 > 5 116 Pd 0.33333333333333 0.66666666666667 0.00000000000000 106.420 > 5 117 Pd 0.66666666666667 0.66666666666667 0.00000000000000 106.420 > 5 118 Pd 0.00000000000000 0.00000000000000 0.33333333333333 106.420 > 5 119 Pd 0.33333333333333 0.00000000000000 0.33333333333333 106.420 > 5 120 Pd 0.66666666666667 0.00000000000000 0.33333333333333 106.420 > 5 121 Pd 0.00000000000000 0.33333333333333 0.33333333333333 106.420 > 5 122 Pd 0.33333333333333 0.33333333333333 0.33333333333333 106.420 > 5 123 Pd 0.66666666666667 0.33333333333333 0.33333333333333 106.420 > 5 124 Pd 0.00000000000000 0.66666666666667 0.33333333333333 106.420 > 5 125 Pd 0.33333333333333 0.66666666666667 0.33333333333333 106.420 > 5 126 Pd 0.66666666666667 0.66666666666667 0.33333333333333 106.420 > 5 127 Pd 0.00000000000000 0.00000000000000 0.66666666666667 106.420 > 5 128 Pd 0.33333333333333 0.00000000000000 0.66666666666667 106.420 > 5 129 Pd 0.66666666666667 0.00000000000000 0.66666666666667 106.420 > 5 130 Pd 0.00000000000000 0.33333333333333 0.66666666666667 106.420 > 5 131 Pd 0.33333333333333 0.33333333333333 0.66666666666667 106.420 > 5 132 Pd 0.66666666666667 0.33333333333333 0.66666666666667 106.420 > 5 133 Pd 0.00000000000000 0.66666666666667 0.66666666666667 106.420 > 5 134 Pd 0.33333333333333 0.66666666666667 0.66666666666667 106.420 > 5 135 Pd 0.66666666666667 0.66666666666667 0.66666666666667 106.420 > 5----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 5.0765442 0.0000000 0.0000000 0.0000000 5.0765442 0.0000000 0.0000000 0.0000000 17.8495164-------------------------- Born effective charges -------------------------- 1 C -0.8461714 -0.0000000 0.0000000 -0.0000000 -0.8461714 0.0000000 0.0000000 0.0000000 0.6905510 2 C -0.8461714 -0.0000000 0.0000000 -0.0000000 -0.8461714 0.0000000 0.0000000 0.0000000 0.6905510 3 Na 1.1440297 0.0000000 0.0000000 0.0000000 1.1440297 0.0000000 0.0000000 0.0000000 1.1109942 4 Na 1.1440297 0.0000000 0.0000000 0.0000000 1.1440297 0.0000000 0.0000000 0.0000000 1.1109942 5 Pd -0.5957166 -0.0000000 0.0000000 -0.0000000 -0.5957166 0.0000000 0.0000000 0.0000000 -3.6030904----------------------------------------------------------------------------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: 405/405Permutation basis: 3615/3615Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 322Number of blocks in projector: 341Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 145Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 96Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 81Use standard eigh solver.Tree of FC basis block matrices:- (322, 316), data: False|-- (81, 78), data: True|-- (96, 96), data: True|-- (145, 142), data: True-----Solver_atoms: 1 -- 135 / 135Time (Solver_compr_matrix_reshape): 0.021Solver_block: 80 / 80 - Time: 0.304Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.332--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 405/405Permutation basis: 3615/3615Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 322Number of blocks in projector: 341Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 145Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 96Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 81Use standard eigh solver.Tree of FC basis block matrices:- (322, 316), data: False|-- (81, 78), data: True|-- (96, 96), data: True|-- (145, 142), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 20:28:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 20:28:40]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [3 3 3]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)------------------------------ primitive cell ------------------------------Lattice vectors: a 4.451317851934537 0.000000000000000 0.000000000000000 b -2.225658925967267 3.854954340094487 0.000000000000000 c 0.000000000000000 0.000000000000000 5.222819050000000Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.37855788702574 12.011 2 C 0.00000000000000 0.00000000000000 0.62144211297426 12.011 3 Na 0.33333333333333 0.66666666666667 0.28028856776232 22.990 4 Na 0.66666666666667 0.33333333333333 0.71971143223768 22.990 5 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420-------------------------------- supercell ---------------------------------Lattice vectors: a 13.353953555803610 0.000000000000000 0.000000000000000 b -6.676976777901801 11.564863020283461 0.000000000000000 c 0.000000000000000 0.000000000000000 15.668457150000000Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.12618596234191 12.011 > 1 2 C 0.33333333333333 0.00000000000000 0.12618596234191 12.011 > 1 3 C 0.66666666666667 0.00000000000000 0.12618596234191 12.011 > 1 4 C 0.00000000000000 0.33333333333333 0.12618596234191 12.011 > 1 5 C 0.33333333333333 0.33333333333333 0.12618596234191 12.011 > 1 6 C 0.66666666666667 0.33333333333333 0.12618596234191 12.011 > 1 7 C 0.00000000000000 0.66666666666667 0.12618596234191 12.011 > 1 8 C 0.33333333333333 0.66666666666667 0.12618596234191 12.011 > 1 9 C 0.66666666666667 0.66666666666667 0.12618596234191 12.011 > 1 10 C 0.00000000000000 0.00000000000000 0.45951929567525 12.011 > 1 11 C 0.33333333333333 0.00000000000000 0.45951929567525 12.011 > 1 12 C 0.66666666666667 0.00000000000000 0.45951929567525 12.011 > 1 13 C 0.00000000000000 0.33333333333333 0.45951929567525 12.011 > 1 14 C 0.33333333333333 0.33333333333333 0.45951929567525 12.011 > 1 15 C 0.66666666666667 0.33333333333333 0.45951929567525 12.011 > 1 16 C 0.00000000000000 0.66666666666667 0.45951929567525 12.011 > 1 17 C 0.33333333333333 0.66666666666667 0.45951929567525 12.011 > 1 18 C 0.66666666666667 0.66666666666667 0.45951929567525 12.011 > 1 19 C 0.00000000000000 0.00000000000000 0.79285262900858 12.011 > 1 20 C 0.33333333333333 0.00000000000000 0.79285262900858 12.011 > 1 21 C 0.66666666666667 0.00000000000000 0.79285262900858 12.011 > 1 22 C 0.00000000000000 0.33333333333333 0.79285262900858 12.011 > 1 23 C 0.33333333333333 0.33333333333333 0.79285262900858 12.011 > 1 24 C 0.66666666666667 0.33333333333333 0.79285262900858 12.011 > 1 25 C 0.00000000000000 0.66666666666667 0.79285262900858 12.011 > 1 26 C 0.33333333333333 0.66666666666667 0.79285262900858 12.011 > 1 27 C 0.66666666666667 0.66666666666667 0.79285262900858 12.011 > 1 28 C 0.00000000000000 0.00000000000000 0.20714737099142 12.011 > 28 29 C 0.33333333333333 0.00000000000000 0.20714737099142 12.011 > 28 30 C 0.66666666666667 0.00000000000000 0.20714737099142 12.011 > 28 31 C 0.00000000000000 0.33333333333333 0.20714737099142 12.011 > 28 32 C 0.33333333333333 0.33333333333333 0.20714737099142 12.011 > 28 33 C 0.66666666666667 0.33333333333333 0.20714737099142 12.011 > 28 34 C 0.00000000000000 0.66666666666667 0.20714737099142 12.011 > 28 35 C 0.33333333333333 0.66666666666667 0.20714737099142 12.011 > 28 36 C 0.66666666666667 0.66666666666667 0.20714737099142 12.011 > 28 37 C 0.00000000000000 0.00000000000000 0.54048070432475 12.011 > 28 38 C 0.33333333333333 0.00000000000000 0.54048070432475 12.011 > 28 39 C 0.66666666666667 0.00000000000000 0.54048070432475 12.011 > 28 40 C 0.00000000000000 0.33333333333333 0.54048070432475 12.011 > 28 41 C 0.33333333333333 0.33333333333333 0.54048070432475 12.011 > 28 42 C 0.66666666666667 0.33333333333333 0.54048070432475 12.011 > 28 43 C 0.00000000000000 0.66666666666667 0.54048070432475 12.011 > 28 44 C 0.33333333333333 0.66666666666667 0.54048070432475 12.011 > 28 45 C 0.66666666666667 0.66666666666667 0.54048070432475 12.011 > 28 46 C 0.00000000000000 0.00000000000000 0.87381403765809 12.011 > 28 47 C 0.33333333333333 0.00000000000000 0.87381403765809 12.011 > 28 48 C 0.66666666666667 0.00000000000000 0.87381403765809 12.011 > 28 49 C 0.00000000000000 0.33333333333333 0.87381403765809 12.011 > 28 50 C 0.33333333333333 0.33333333333333 0.87381403765809 12.011 > 28 51 C 0.66666666666667 0.33333333333333 0.87381403765809 12.011 > 28 52 C 0.00000000000000 0.66666666666667 0.87381403765809 12.011 > 28 53 C 0.33333333333333 0.66666666666667 0.87381403765809 12.011 > 28 54 C 0.66666666666667 0.66666666666667 0.87381403765809 12.011 > 28 55 Na 0.11111111111111 0.22222222222222 0.09342952258744 22.990 > 55 56 Na 0.44444444444444 0.22222222222222 0.09342952258744 22.990 > 55 57 Na 0.77777777777778 0.22222222222222 0.09342952258744 22.990 > 55 58 Na 0.11111111111111 0.55555555555556 0.09342952258744 22.990 > 55 59 Na 0.44444444444444 0.55555555555556 0.09342952258744 22.990 > 55 60 Na 0.77777777777778 0.55555555555556 0.09342952258744 22.990 > 55 61 Na 0.11111111111111 0.88888888888889 0.09342952258744 22.990 > 55 62 Na 0.44444444444444 0.88888888888889 0.09342952258744 22.990 > 55 63 Na 0.77777777777778 0.88888888888889 0.09342952258744 22.990 > 55 64 Na 0.11111111111111 0.22222222222222 0.42676285592077 22.990 > 55 65 Na 0.44444444444444 0.22222222222222 0.42676285592077 22.990 > 55 66 Na 0.77777777777778 0.22222222222222 0.42676285592077 22.990 > 55 67 Na 0.11111111111111 0.55555555555556 0.42676285592077 22.990 > 55 68 Na 0.44444444444444 0.55555555555556 0.42676285592077 22.990 > 55 69 Na 0.77777777777778 0.55555555555556 0.42676285592077 22.990 > 55 70 Na 0.11111111111111 0.88888888888889 0.42676285592077 22.990 > 55 71 Na 0.44444444444444 0.88888888888889 0.42676285592077 22.990 > 55 72 Na 0.77777777777778 0.88888888888889 0.42676285592077 22.990 > 55 73 Na 0.11111111111111 0.22222222222222 0.76009618925411 22.990 > 55 74 Na 0.44444444444444 0.22222222222222 0.76009618925411 22.990 > 55 75 Na 0.77777777777778 0.22222222222222 0.76009618925411 22.990 > 55 76 Na 0.11111111111111 0.55555555555556 0.76009618925411 22.990 > 55 77 Na 0.44444444444444 0.55555555555556 0.76009618925411 22.990 > 55 78 Na 0.77777777777778 0.55555555555556 0.76009618925411 22.990 > 55 79 Na 0.11111111111111 0.88888888888889 0.76009618925411 22.990 > 55 80 Na 0.44444444444444 0.88888888888889 0.76009618925411 22.990 > 55 81 Na 0.77777777777778 0.88888888888889 0.76009618925411 22.990 > 55 82 Na 0.22222222222222 0.11111111111111 0.23990381074589 22.990 > 82 83 Na 0.55555555555556 0.11111111111111 0.23990381074589 22.990 > 82 84 Na 0.88888888888889 0.11111111111111 0.23990381074589 22.990 > 82 85 Na 0.22222222222222 0.44444444444444 0.23990381074589 22.990 > 82 86 Na 0.55555555555556 0.44444444444444 0.23990381074589 22.990 > 82 87 Na 0.88888888888889 0.44444444444444 0.23990381074589 22.990 > 82 88 Na 0.22222222222222 0.77777777777778 0.23990381074589 22.990 > 82 89 Na 0.55555555555556 0.77777777777778 0.23990381074589 22.990 > 82 90 Na 0.88888888888889 0.77777777777778 0.23990381074589 22.990 > 82 91 Na 0.22222222222222 0.11111111111111 0.57323714407923 22.990 > 82 92 Na 0.55555555555556 0.11111111111111 0.57323714407923 22.990 > 82 93 Na 0.88888888888889 0.11111111111111 0.57323714407923 22.990 > 82 94 Na 0.22222222222222 0.44444444444444 0.57323714407923 22.990 > 82 95 Na 0.55555555555556 0.44444444444444 0.57323714407923 22.990 > 82 96 Na 0.88888888888889 0.44444444444444 0.57323714407923 22.990 > 82 97 Na 0.22222222222222 0.77777777777778 0.57323714407923 22.990 > 82 98 Na 0.55555555555556 0.77777777777778 0.57323714407923 22.990 > 82 99 Na 0.88888888888889 0.77777777777778 0.57323714407923 22.990 > 82 100 Na 0.22222222222222 0.11111111111111 0.90657047741256 22.990 > 82 101 Na 0.55555555555556 0.11111111111111 0.90657047741256 22.990 > 82 102 Na 0.88888888888889 0.11111111111111 0.90657047741256 22.990 > 82 103 Na 0.22222222222222 0.44444444444444 0.90657047741256 22.990 > 82 104 Na 0.55555555555556 0.44444444444444 0.90657047741256 22.990 > 82 105 Na 0.88888888888889 0.44444444444444 0.90657047741256 22.990 > 82 106 Na 0.22222222222222 0.77777777777778 0.90657047741256 22.990 > 82 107 Na 0.55555555555556 0.77777777777778 0.90657047741256 22.990 > 82 108 Na 0.88888888888889 0.77777777777778 0.90657047741256 22.990 > 82 109 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 109 110 Pd 0.33333333333333 0.00000000000000 0.00000000000000 106.420 > 109 111 Pd 0.66666666666667 0.00000000000000 0.00000000000000 106.420 > 109 112 Pd 0.00000000000000 0.33333333333333 0.00000000000000 106.420 > 109 113 Pd 0.33333333333333 0.33333333333333 0.00000000000000 106.420 > 109 114 Pd 0.66666666666667 0.33333333333333 0.00000000000000 106.420 > 109 115 Pd 0.00000000000000 0.66666666666667 0.00000000000000 106.420 > 109 116 Pd 0.33333333333333 0.66666666666667 0.00000000000000 106.420 > 109 117 Pd 0.66666666666667 0.66666666666667 0.00000000000000 106.420 > 109 118 Pd 0.00000000000000 0.00000000000000 0.33333333333333 106.420 > 109 119 Pd 0.33333333333333 0.00000000000000 0.33333333333333 106.420 > 109 120 Pd 0.66666666666667 0.00000000000000 0.33333333333333 106.420 > 109 121 Pd 0.00000000000000 0.33333333333333 0.33333333333333 106.420 > 109 122 Pd 0.33333333333333 0.33333333333333 0.33333333333333 106.420 > 109 123 Pd 0.66666666666667 0.33333333333333 0.33333333333333 106.420 > 109 124 Pd 0.00000000000000 0.66666666666667 0.33333333333333 106.420 > 109 125 Pd 0.33333333333333 0.66666666666667 0.33333333333333 106.420 > 109 126 Pd 0.66666666666667 0.66666666666667 0.33333333333333 106.420 > 109 127 Pd 0.00000000000000 0.00000000000000 0.66666666666667 106.420 > 109 128 Pd 0.33333333333333 0.00000000000000 0.66666666666667 106.420 > 109 129 Pd 0.66666666666667 0.00000000000000 0.66666666666667 106.420 > 109 130 Pd 0.00000000000000 0.33333333333333 0.66666666666667 106.420 > 109 131 Pd 0.33333333333333 0.33333333333333 0.66666666666667 106.420 > 109 132 Pd 0.66666666666667 0.33333333333333 0.66666666666667 106.420 > 109 133 Pd 0.00000000000000 0.66666666666667 0.66666666666667 106.420 > 109 134 Pd 0.33333333333333 0.66666666666667 0.66666666666667 106.420 > 109 135 Pd 0.66666666666667 0.66666666666667 0.66666666666667 106.420 > 109----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 5.0765442 0.0000000 0.0000000 0.0000000 5.0765442 0.0000000 0.0000000 0.0000000 17.8495164-------------------------- Born effective charges -------------------------- 1 C -0.8461714 -0.0000000 0.0000000 -0.0000000 -0.8461714 0.0000000 0.0000000 0.0000000 0.6905510 2 C -0.8461714 -0.0000000 0.0000000 -0.0000000 -0.8461714 0.0000000 0.0000000 0.0000000 0.6905510 3 Na 1.1440297 0.0000000 0.0000000 0.0000000 1.1440297 0.0000000 0.0000000 0.0000000 1.1109942 4 Na 1.1440297 0.0000000 0.0000000 0.0000000 1.1440297 0.0000000 0.0000000 0.0000000 1.1109942 5 Pd -0.5957166 -0.0000000 0.0000000 -0.0000000 -0.5957166 0.0000000 0.0000000 0.0000000 -3.6030904----------------------------------------------------------------------------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[ 55, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 109, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 20:28:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 20:28:49]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [3 3 3]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)------------------------------ primitive cell ------------------------------Lattice vectors: a 4.451317851934537 0.000000000000000 0.000000000000000 b -2.225658925967267 3.854954340094487 0.000000000000000 c 0.000000000000000 0.000000000000000 5.222819050000000Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.37855788702574 12.011 2 C 0.00000000000000 0.00000000000000 0.62144211297426 12.011 3 Na 0.33333333333333 0.66666666666667 0.28028856776232 22.990 4 Na 0.66666666666667 0.33333333333333 0.71971143223768 22.990 5 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420-------------------------------- supercell ---------------------------------Lattice vectors: a 13.353953555803610 0.000000000000000 0.000000000000000 b -6.676976777901801 11.564863020283461 0.000000000000000 c 0.000000000000000 0.000000000000000 15.668457150000000Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.12618596234191 12.011 > 1 2 C 0.33333333333333 0.00000000000000 0.12618596234191 12.011 > 1 3 C 0.66666666666667 0.00000000000000 0.12618596234191 12.011 > 1 4 C 0.00000000000000 0.33333333333333 0.12618596234191 12.011 > 1 5 C 0.33333333333333 0.33333333333333 0.12618596234191 12.011 > 1 6 C 0.66666666666667 0.33333333333333 0.12618596234191 12.011 > 1 7 C 0.00000000000000 0.66666666666667 0.12618596234191 12.011 > 1 8 C 0.33333333333333 0.66666666666667 0.12618596234191 12.011 > 1 9 C 0.66666666666667 0.66666666666667 0.12618596234191 12.011 > 1 10 C 0.00000000000000 0.00000000000000 0.45951929567525 12.011 > 1 11 C 0.33333333333333 0.00000000000000 0.45951929567525 12.011 > 1 12 C 0.66666666666667 0.00000000000000 0.45951929567525 12.011 > 1 13 C 0.00000000000000 0.33333333333333 0.45951929567525 12.011 > 1 14 C 0.33333333333333 0.33333333333333 0.45951929567525 12.011 > 1 15 C 0.66666666666667 0.33333333333333 0.45951929567525 12.011 > 1 16 C 0.00000000000000 0.66666666666667 0.45951929567525 12.011 > 1 17 C 0.33333333333333 0.66666666666667 0.45951929567525 12.011 > 1 18 C 0.66666666666667 0.66666666666667 0.45951929567525 12.011 > 1 19 C 0.00000000000000 0.00000000000000 0.79285262900858 12.011 > 1 20 C 0.33333333333333 0.00000000000000 0.79285262900858 12.011 > 1 21 C 0.66666666666667 0.00000000000000 0.79285262900858 12.011 > 1 22 C 0.00000000000000 0.33333333333333 0.79285262900858 12.011 > 1 23 C 0.33333333333333 0.33333333333333 0.79285262900858 12.011 > 1 24 C 0.66666666666667 0.33333333333333 0.79285262900858 12.011 > 1 25 C 0.00000000000000 0.66666666666667 0.79285262900858 12.011 > 1 26 C 0.33333333333333 0.66666666666667 0.79285262900858 12.011 > 1 27 C 0.66666666666667 0.66666666666667 0.79285262900858 12.011 > 1 28 C 0.00000000000000 0.00000000000000 0.20714737099142 12.011 > 28 29 C 0.33333333333333 0.00000000000000 0.20714737099142 12.011 > 28 30 C 0.66666666666667 0.00000000000000 0.20714737099142 12.011 > 28 31 C 0.00000000000000 0.33333333333333 0.20714737099142 12.011 > 28 32 C 0.33333333333333 0.33333333333333 0.20714737099142 12.011 > 28 33 C 0.66666666666667 0.33333333333333 0.20714737099142 12.011 > 28 34 C 0.00000000000000 0.66666666666667 0.20714737099142 12.011 > 28 35 C 0.33333333333333 0.66666666666667 0.20714737099142 12.011 > 28 36 C 0.66666666666667 0.66666666666667 0.20714737099142 12.011 > 28 37 C 0.00000000000000 0.00000000000000 0.54048070432475 12.011 > 28 38 C 0.33333333333333 0.00000000000000 0.54048070432475 12.011 > 28 39 C 0.66666666666667 0.00000000000000 0.54048070432475 12.011 > 28 40 C 0.00000000000000 0.33333333333333 0.54048070432475 12.011 > 28 41 C 0.33333333333333 0.33333333333333 0.54048070432475 12.011 > 28 42 C 0.66666666666667 0.33333333333333 0.54048070432475 12.011 > 28 43 C 0.00000000000000 0.66666666666667 0.54048070432475 12.011 > 28 44 C 0.33333333333333 0.66666666666667 0.54048070432475 12.011 > 28 45 C 0.66666666666667 0.66666666666667 0.54048070432475 12.011 > 28 46 C 0.00000000000000 0.00000000000000 0.87381403765809 12.011 > 28 47 C 0.33333333333333 0.00000000000000 0.87381403765809 12.011 > 28 48 C 0.66666666666667 0.00000000000000 0.87381403765809 12.011 > 28 49 C 0.00000000000000 0.33333333333333 0.87381403765809 12.011 > 28 50 C 0.33333333333333 0.33333333333333 0.87381403765809 12.011 > 28 51 C 0.66666666666667 0.33333333333333 0.87381403765809 12.011 > 28 52 C 0.00000000000000 0.66666666666667 0.87381403765809 12.011 > 28 53 C 0.33333333333333 0.66666666666667 0.87381403765809 12.011 > 28 54 C 0.66666666666667 0.66666666666667 0.87381403765809 12.011 > 28 55 Na 0.11111111111111 0.22222222222222 0.09342952258744 22.990 > 55 56 Na 0.44444444444444 0.22222222222222 0.09342952258744 22.990 > 55 57 Na 0.77777777777778 0.22222222222222 0.09342952258744 22.990 > 55 58 Na 0.11111111111111 0.55555555555556 0.09342952258744 22.990 > 55 59 Na 0.44444444444444 0.55555555555556 0.09342952258744 22.990 > 55 60 Na 0.77777777777778 0.55555555555556 0.09342952258744 22.990 > 55 61 Na 0.11111111111111 0.88888888888889 0.09342952258744 22.990 > 55 62 Na 0.44444444444444 0.88888888888889 0.09342952258744 22.990 > 55 63 Na 0.77777777777778 0.88888888888889 0.09342952258744 22.990 > 55 64 Na 0.11111111111111 0.22222222222222 0.42676285592077 22.990 > 55 65 Na 0.44444444444444 0.22222222222222 0.42676285592077 22.990 > 55 66 Na 0.77777777777778 0.22222222222222 0.42676285592077 22.990 > 55 67 Na 0.11111111111111 0.55555555555556 0.42676285592077 22.990 > 55 68 Na 0.44444444444444 0.55555555555556 0.42676285592077 22.990 > 55 69 Na 0.77777777777778 0.55555555555556 0.42676285592077 22.990 > 55 70 Na 0.11111111111111 0.88888888888889 0.42676285592077 22.990 > 55 71 Na 0.44444444444444 0.88888888888889 0.42676285592077 22.990 > 55 72 Na 0.77777777777778 0.88888888888889 0.42676285592077 22.990 > 55 73 Na 0.11111111111111 0.22222222222222 0.76009618925411 22.990 > 55 74 Na 0.44444444444444 0.22222222222222 0.76009618925411 22.990 > 55 75 Na 0.77777777777778 0.22222222222222 0.76009618925411 22.990 > 55 76 Na 0.11111111111111 0.55555555555556 0.76009618925411 22.990 > 55 77 Na 0.44444444444444 0.55555555555556 0.76009618925411 22.990 > 55 78 Na 0.77777777777778 0.55555555555556 0.76009618925411 22.990 > 55 79 Na 0.11111111111111 0.88888888888889 0.76009618925411 22.990 > 55 80 Na 0.44444444444444 0.88888888888889 0.76009618925411 22.990 > 55 81 Na 0.77777777777778 0.88888888888889 0.76009618925411 22.990 > 55 82 Na 0.22222222222222 0.11111111111111 0.23990381074589 22.990 > 82 83 Na 0.55555555555556 0.11111111111111 0.23990381074589 22.990 > 82 84 Na 0.88888888888889 0.11111111111111 0.23990381074589 22.990 > 82 85 Na 0.22222222222222 0.44444444444444 0.23990381074589 22.990 > 82 86 Na 0.55555555555556 0.44444444444444 0.23990381074589 22.990 > 82 87 Na 0.88888888888889 0.44444444444444 0.23990381074589 22.990 > 82 88 Na 0.22222222222222 0.77777777777778 0.23990381074589 22.990 > 82 89 Na 0.55555555555556 0.77777777777778 0.23990381074589 22.990 > 82 90 Na 0.88888888888889 0.77777777777778 0.23990381074589 22.990 > 82 91 Na 0.22222222222222 0.11111111111111 0.57323714407923 22.990 > 82 92 Na 0.55555555555556 0.11111111111111 0.57323714407923 22.990 > 82 93 Na 0.88888888888889 0.11111111111111 0.57323714407923 22.990 > 82 94 Na 0.22222222222222 0.44444444444444 0.57323714407923 22.990 > 82 95 Na 0.55555555555556 0.44444444444444 0.57323714407923 22.990 > 82 96 Na 0.88888888888889 0.44444444444444 0.57323714407923 22.990 > 82 97 Na 0.22222222222222 0.77777777777778 0.57323714407923 22.990 > 82 98 Na 0.55555555555556 0.77777777777778 0.57323714407923 22.990 > 82 99 Na 0.88888888888889 0.77777777777778 0.57323714407923 22.990 > 82 100 Na 0.22222222222222 0.11111111111111 0.90657047741256 22.990 > 82 101 Na 0.55555555555556 0.11111111111111 0.90657047741256 22.990 > 82 102 Na 0.88888888888889 0.11111111111111 0.90657047741256 22.990 > 82 103 Na 0.22222222222222 0.44444444444444 0.90657047741256 22.990 > 82 104 Na 0.55555555555556 0.44444444444444 0.90657047741256 22.990 > 82 105 Na 0.88888888888889 0.44444444444444 0.90657047741256 22.990 > 82 106 Na 0.22222222222222 0.77777777777778 0.90657047741256 22.990 > 82 107 Na 0.55555555555556 0.77777777777778 0.90657047741256 22.990 > 82 108 Na 0.88888888888889 0.77777777777778 0.90657047741256 22.990 > 82 109 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 109 110 Pd 0.33333333333333 0.00000000000000 0.00000000000000 106.420 > 109 111 Pd 0.66666666666667 0.00000000000000 0.00000000000000 106.420 > 109 112 Pd 0.00000000000000 0.33333333333333 0.00000000000000 106.420 > 109 113 Pd 0.33333333333333 0.33333333333333 0.00000000000000 106.420 > 109 114 Pd 0.66666666666667 0.33333333333333 0.00000000000000 106.420 > 109 115 Pd 0.00000000000000 0.66666666666667 0.00000000000000 106.420 > 109 116 Pd 0.33333333333333 0.66666666666667 0.00000000000000 106.420 > 109 117 Pd 0.66666666666667 0.66666666666667 0.00000000000000 106.420 > 109 118 Pd 0.00000000000000 0.00000000000000 0.33333333333333 106.420 > 109 119 Pd 0.33333333333333 0.00000000000000 0.33333333333333 106.420 > 109 120 Pd 0.66666666666667 0.00000000000000 0.33333333333333 106.420 > 109 121 Pd 0.00000000000000 0.33333333333333 0.33333333333333 106.420 > 109 122 Pd 0.33333333333333 0.33333333333333 0.33333333333333 106.420 > 109 123 Pd 0.66666666666667 0.33333333333333 0.33333333333333 106.420 > 109 124 Pd 0.00000000000000 0.66666666666667 0.33333333333333 106.420 > 109 125 Pd 0.33333333333333 0.66666666666667 0.33333333333333 106.420 > 109 126 Pd 0.66666666666667 0.66666666666667 0.33333333333333 106.420 > 109 127 Pd 0.00000000000000 0.00000000000000 0.66666666666667 106.420 > 109 128 Pd 0.33333333333333 0.00000000000000 0.66666666666667 106.420 > 109 129 Pd 0.66666666666667 0.00000000000000 0.66666666666667 106.420 > 109 130 Pd 0.00000000000000 0.33333333333333 0.66666666666667 106.420 > 109 131 Pd 0.33333333333333 0.33333333333333 0.66666666666667 106.420 > 109 132 Pd 0.66666666666667 0.33333333333333 0.66666666666667 106.420 > 109 133 Pd 0.00000000000000 0.66666666666667 0.66666666666667 106.420 > 109 134 Pd 0.33333333333333 0.66666666666667 0.66666666666667 106.420 > 109 135 Pd 0.66666666666667 0.66666666666667 0.66666666666667 106.420 > 109----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 5.0765442 0.0000000 0.0000000 0.0000000 5.0765442 0.0000000 0.0000000 0.0000000 17.8495164-------------------------- Born effective charges -------------------------- 1 C -0.8461714 -0.0000000 0.0000000 -0.0000000 -0.8461714 0.0000000 0.0000000 0.0000000 0.6905510 2 C -0.8461714 -0.0000000 0.0000000 -0.0000000 -0.8461714 0.0000000 0.0000000 0.0000000 0.6905510 3 Na 1.1440297 0.0000000 0.0000000 0.0000000 1.1440297 0.0000000 0.0000000 0.0000000 1.1109942 4 Na 1.1440297 0.0000000 0.0000000 0.0000000 1.1440297 0.0000000 0.0000000 0.0000000 1.1109942 5 Pd -0.5957166 -0.0000000 0.0000000 -0.0000000 -0.5957166 0.0000000 0.0000000 0.0000000 -3.6030904----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz)Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 13 13 10 ]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: 0.93, Number of G-points: 303, Lambda: 0.30Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/182) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 182Calculating 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 2.673 ( 0.000 0.000 0.000) 0.000 4.638 ( 0.000 0.000 0.000) 0.000 5.129 ( 0.000 0.000 0.000) 0.000 5.129 ( 0.000 0.000 0.000) 0.000 5.178 ( 0.000 0.000 0.000) 0.000 5.178 ( 0.000 0.000 0.000) 0.000 9.765 ( 0.000 0.000 0.000) 0.000 9.765 ( 0.000 0.000 0.000) 0.000 11.446 ( 0.000 0.000 0.000) 0.000 11.446 ( 0.000 0.000 0.000) 0.000 16.271 ( 0.000 0.000 0.000) 0.000 55.167 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/182) =======================q-point: ( 0.08 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.318 ( 13.601 7.852 6.943) 17.171 0.347 ( 15.068 8.700 12.560) 21.459 0.731 ( 31.075 17.941 -8.724) 36.928 2.678 ( 0.488 0.281 -0.616) 0.835 4.564 ( -6.297 -3.636 0.547) 7.292 4.948 ( -8.681 -5.012 -11.263) 15.078 5.127 ( 0.062 0.036 4.796) 4.797 5.343 ( 7.361 4.250 9.873) 13.028 5.899 ( 4.229 2.442 -2.506) 5.489 9.771 ( 0.475 0.274 0.034) 0.549 10.518 ( -1.354 -0.782 -2.871) 3.269 11.444 ( -0.194 -0.112 2.058) 2.070 11.447 ( 0.023 0.013 -0.163) 0.165 16.267 ( -0.330 -0.190 0.023) 0.382 55.160 ( -0.572 -0.330 -0.001) 0.660======================= Grid point 2 (3/182) =======================q-point: ( 0.15 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.622 ( 12.613 7.282 5.884) 15.708 0.693 ( 14.885 8.594 11.526) 20.695 1.410 ( 27.192 15.699 -6.823) 32.132 2.701 ( 1.744 1.007 -1.282) 2.387 4.365 ( -10.384 -5.995 1.950) 12.148 4.759 ( -7.596 -4.386 -11.255) 14.269 5.136 ( 0.640 0.369 5.197) 5.249 5.489 ( 5.204 3.005 8.620) 10.508 6.022 ( 6.083 3.512 -2.198) 7.360 9.786 ( 0.799 0.461 0.272) 0.962 10.473 ( -2.512 -1.451 -5.024) 5.802 11.438 ( -0.371 -0.214 3.496) 3.522 11.448 ( 0.067 0.039 -0.406) 0.414 16.257 ( -0.574 -0.331 0.045) 0.664 55.141 ( -1.015 -0.586 -0.004) 1.172======================= Grid point 3 (4/182) =======================q-point: ( 0.23 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.893 ( 10.842 6.259 4.446) 13.285 1.027 ( 13.900 8.025 9.916) 18.866 1.936 ( 17.132 9.891 -2.757) 19.974 2.779 ( 5.488 3.168 -2.075) 6.668 4.119 ( -10.119 -5.842 1.544) 11.786 4.603 ( -5.814 -3.357 -10.452) 12.422 5.150 ( 0.441 0.255 3.646) 3.682 5.581 ( 2.765 1.596 6.963) 7.660 6.167 ( 6.369 3.677 -0.094) 7.354 9.806 ( 0.910 0.526 0.689) 1.257 10.405 ( -3.323 -1.919 -6.061) 7.173 11.428 ( -0.466 -0.269 4.013) 4.049 11.450 ( 0.126 0.073 -0.692) 0.707 16.242 ( -0.674 -0.389 0.062) 0.781 55.115 ( -1.228 -0.709 -0.010) 1.418======================= Grid point 4 (5/182) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.114 ( 8.143 4.701 3.004) 9.871 1.323 ( 11.567 6.678 7.757) 15.446 2.171 ( 4.040 2.333 1.468) 4.891 2.938 ( 6.645 3.837 -0.404) 7.684 3.947 ( -3.785 -2.185 -2.097) 4.848 4.491 ( -3.915 -2.260 -8.670) 9.778 5.154 ( -0.046 -0.026 1.747) 1.748 5.620 ( 0.791 0.457 5.050) 5.132 6.309 ( 5.813 3.356 2.125) 7.041 9.826 ( 0.831 0.480 1.009) 1.392 10.324 ( -3.577 -2.065 -5.842) 7.155 11.417 ( -0.425 -0.245 3.625) 3.658 11.453 ( 0.162 0.094 -0.856) 0.876 16.227 ( -0.617 -0.356 0.066) 0.716 55.087 ( -1.160 -0.670 -0.014) 1.340======================= Grid point 5 (6/182) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.262 ( 4.624 2.670 1.817) 5.640 1.548 ( 7.726 4.461 5.014) 10.233 2.188 ( -1.249 -0.721 2.588) 2.963 3.019 ( 0.524 0.302 2.379) 2.454 3.955 ( 3.381 1.952 -4.709) 6.117 4.421 ( -2.204 -1.272 -5.808) 6.341 5.151 ( -0.169 -0.098 0.271) 0.334 5.625 ( -0.210 -0.121 3.029) 3.039 6.429 ( 4.361 2.518 2.847) 5.785 9.843 ( 0.591 0.341 0.926) 1.150 10.248 ( -2.918 -1.685 -4.310) 5.471 11.409 ( -0.277 -0.160 2.502) 2.523 11.457 ( 0.139 0.080 -0.728) 0.746 16.215 ( -0.427 -0.247 0.051) 0.496 55.063 ( -0.825 -0.476 -0.013) 0.953======================= Grid point 6 (7/182) =======================q-point: ( 0.46 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.329 ( 1.306 0.754 0.672) 1.651 1.670 ( 2.720 1.570 1.745) 3.593 2.156 ( -0.970 -0.560 1.207) 1.647 3.008 ( -0.664 -0.383 1.192) 1.417 4.032 ( 2.201 1.271 -2.106) 3.301 4.388 ( -0.706 -0.408 -2.054) 2.210 5.148 ( -0.046 -0.026 -0.138) 0.147 5.619 ( -0.213 -0.123 1.005) 1.034 6.500 ( 1.681 0.970 1.319) 2.347 9.853 ( 0.216 0.125 0.377) 0.452 10.199 ( -1.156 -0.667 -1.605) 2.087 11.405 ( -0.093 -0.054 0.892) 0.898 11.459 ( 0.055 0.032 -0.288) 0.294 16.208 ( -0.152 -0.088 0.019) 0.177 55.050 ( -0.298 -0.172 -0.005) 0.344======================= Grid point 14 (8/182) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.387 ( 5.857 10.145 0.000) 11.714 0.731 ( 9.972 17.272 0.000) 19.944 1.227 ( 16.553 28.670 0.000) 33.105 2.691 ( 0.655 1.135 0.000) 1.311 4.426 ( -5.665 -9.812 0.000) 11.330 4.849 ( -3.510 -6.080 0.000) 7.020 5.064 ( -1.297 -2.247 0.000) 2.595 5.490 ( 4.299 7.446 0.000) 8.598 5.979 ( 3.059 5.298 0.000) 6.117 9.782 ( 0.495 0.857 0.000) 0.990 10.487 ( -1.350 -2.338 0.000) 2.699 11.438 ( -0.222 -0.385 0.000) 0.444 11.449 ( 0.062 0.107 0.000) 0.124 16.260 ( -0.301 -0.521 0.000) 0.601 55.147 ( -0.529 -0.916 0.000) 1.058======================= Grid point 15 (9/182) =======================q-point: ( 0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.647 ( 14.156 4.241 4.541) 15.460 1.039 ( 6.572 16.465 4.362) 18.257 1.779 ( 17.087 19.979 -2.460) 26.404 2.734 ( 2.752 2.382 -0.999) 3.774 4.200 ( -8.123 -9.972 0.991) 12.900 4.712 ( -7.446 -0.971 -7.382) 10.530 5.059 ( 4.273 -5.367 4.377) 8.138 5.606 ( 0.974 6.325 3.785) 7.435 6.100 ( 5.195 4.253 -0.623) 6.743 9.803 ( 0.628 1.227 0.308) 1.413 10.428 ( -2.276 -3.032 -3.167) 4.940 11.430 ( -0.237 -0.452 1.931) 1.997 11.450 ( -0.019 0.147 -0.127) 0.195 16.248 ( -0.497 -0.574 0.031) 0.760 55.125 ( -0.895 -1.040 -0.004) 1.372======================= Grid point 16 (10/182) =======================q-point: ( 0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.927 ( 13.947 2.366 4.465) 14.834 1.289 ( 5.627 12.344 4.826) 14.399 2.145 ( 6.460 10.315 0.352) 12.176 2.853 ( 7.066 4.180 -1.313) 8.314 3.987 ( -5.570 -6.586 -0.383) 8.634 4.588 ( -6.987 1.405 -8.139) 10.818 5.085 ( 4.485 -5.024 3.475) 7.578 5.652 ( -1.338 3.907 3.914) 5.690 6.235 ( 5.957 3.057 0.984) 6.767 9.827 ( 0.474 1.535 0.748) 1.772 10.351 ( -2.747 -3.377 -4.606) 6.337 11.421 ( -0.308 -0.326 2.870) 2.905 11.452 ( 0.062 0.082 -0.586) 0.595 16.233 ( -0.547 -0.532 0.050) 0.765 55.097 ( -1.014 -1.003 -0.009) 1.426======================= Grid point 17 (11/182) =======================q-point: ( 0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.159 ( 9.866 1.894 3.086) 10.510 1.480 ( 5.646 6.531 4.236) 9.617 2.228 ( -2.422 2.317 2.055) 3.932 3.002 ( 4.008 3.296 1.676) 5.453 3.914 ( 1.638 -0.842 -3.818) 4.239 4.500 ( -5.608 2.846 -6.636) 9.142 5.111 ( 3.250 -3.193 1.579) 4.822 5.646 ( -1.940 1.017 2.934) 3.661 6.360 ( 5.571 1.723 2.451) 6.326 9.849 ( 0.126 1.731 0.970) 1.988 10.271 ( -2.584 -3.155 -4.420) 6.014 11.413 ( -0.323 -0.108 2.654) 2.676 11.454 ( 0.161 -0.013 -0.777) 0.794 16.219 ( -0.452 -0.410 0.051) 0.612 55.072 ( -0.856 -0.812 -0.012) 1.180======================= Grid point 18 (12/182) =======================q-point: ( 0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.295 ( 4.094 1.187 1.536) 4.531 1.617 ( 5.089 2.198 2.829) 6.224 2.165 ( -3.010 -2.855 1.369) 4.368 3.054 ( -1.461 4.269 2.416) 5.118 3.981 ( 4.366 0.396 -3.609) 5.678 4.450 ( -4.145 3.884 -3.713) 6.786 5.133 ( 1.695 -1.095 0.191) 2.027 5.617 ( -0.863 -1.229 1.618) 2.207 6.454 ( 3.971 -0.015 2.112) 4.498 9.864 ( -0.365 1.774 0.702) 1.942 10.207 ( -1.465 -2.285 -2.735) 3.854 11.408 ( -0.253 0.093 1.555) 1.578 11.457 ( 0.170 -0.098 -0.533) 0.568 16.210 ( -0.242 -0.241 0.032) 0.343 55.053 ( -0.456 -0.509 -0.008) 0.683======================= Grid point 19 (13/182) =======================q-point: ( 0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.333 ( 0.153 -0.266 0.000) 0.307 1.679 ( 0.369 -0.640 0.000) 0.739 2.116 ( 1.922 -3.330 0.000) 3.845 3.060 ( -3.191 5.527 -0.000) 6.382 4.026 ( 1.108 -1.920 -0.000) 2.217 4.433 ( -2.739 4.742 -0.000) 5.476 5.143 ( 0.274 -0.480 0.000) 0.553 5.602 ( 0.911 -1.579 -0.000) 1.823 6.489 ( 1.143 -1.981 0.000) 2.287 9.870 ( -0.920 1.592 0.000) 1.838 10.182 ( 0.575 -1.001 -0.000) 1.154 11.406 ( -0.127 0.220 0.000) 0.254 11.458 ( 0.096 -0.167 -0.000) 0.193 16.206 ( 0.036 -0.062 -0.000) 0.072 55.047 ( 0.096 -0.165 0.000) 0.191======================= Grid point 29 (14/182) =======================q-point: ( 0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.800 ( 5.884 10.192 0.000) 11.769 1.309 ( 6.112 10.587 0.000) 12.224 2.143 ( 8.348 14.459 0.000) 16.695 2.808 ( 3.160 5.473 0.000) 6.320 4.003 ( -5.049 -8.745 0.000) 10.098 4.689 ( -1.065 -1.844 0.000) 2.129 4.985 ( -0.859 -1.488 0.000) 1.718 5.695 ( 1.286 2.227 0.000) 2.571 6.192 ( 2.831 4.904 0.000) 5.662 9.832 ( 0.926 1.604 0.000) 1.852 10.357 ( -2.270 -3.931 0.000) 4.540 11.422 ( -0.191 -0.332 0.000) 0.383 11.452 ( 0.011 0.020 0.000) 0.023 16.235 ( -0.388 -0.672 0.000) 0.776 55.101 ( -0.727 -1.258 0.000) 1.453======================= Grid point 30 (15/182) =======================q-point: ( 0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.018 ( 9.004 6.386 1.968) 11.213 1.470 ( 3.387 6.001 1.380) 7.028 2.293 ( -1.112 2.742 0.837) 3.075 2.959 ( 6.141 7.184 0.480) 9.464 3.888 ( -0.841 -2.828 -1.408) 3.269 4.639 ( -5.054 3.179 -4.244) 7.326 4.997 ( 4.407 -3.096 2.342) 5.873 5.695 ( -2.205 -0.069 1.091) 2.462 6.292 ( 4.131 2.715 0.976) 5.039 9.864 ( 0.584 2.147 0.479) 2.276 10.277 ( -2.320 -3.952 -1.977) 4.991 11.417 ( -0.162 -0.097 1.212) 1.227 11.452 ( 0.032 -0.069 -0.381) 0.388 16.222 ( -0.394 -0.543 0.021) 0.671 55.076 ( -0.756 -1.069 -0.005) 1.309======================= Grid point 31 (16/182) =======================q-point: ( 0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.213 ( 7.139 3.448 2.062) 8.192 1.564 ( 3.305 2.414 1.666) 4.419 2.205 ( -5.684 -5.405 0.583) 7.865 3.118 ( 2.153 8.938 2.562) 9.543 3.906 ( 3.627 -0.491 -3.169) 4.842 4.590 ( -5.574 5.694 -3.861) 8.854 5.059 ( 5.017 -1.502 1.325) 5.402 5.632 ( -2.925 -2.799 1.034) 4.178 6.381 ( 4.074 0.446 1.660) 4.422 9.893 ( -0.098 2.629 0.721) 2.728 10.204 ( -1.613 -3.422 -2.303) 4.429 11.414 ( -0.208 0.180 1.379) 1.406 11.452 ( 0.141 -0.189 -0.569) 0.616 16.211 ( -0.277 -0.365 0.025) 0.459 55.056 ( -0.533 -0.768 -0.006) 0.935======================= Grid point 32 (17/182) =======================q-point: ( 0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.316 ( 2.234 0.795 0.859) 2.522 1.645 ( 3.390 0.928 1.065) 3.672 2.055 ( -2.015 -7.554 -0.127) 7.819 3.203 ( -3.337 10.084 1.481) 10.724 3.960 ( 3.537 -2.693 -1.634) 4.736 4.563 ( -4.832 7.035 -1.458) 8.658 5.122 ( 2.322 0.141 0.186) 2.334 5.562 ( -0.121 -4.390 0.493) 4.420 6.434 ( 2.620 -1.696 0.828) 3.229 9.911 ( -1.029 2.779 0.375) 2.987 10.159 ( -0.007 -2.430 -1.030) 2.640 11.413 ( -0.240 0.363 0.585) 0.729 11.453 ( 0.189 -0.285 -0.267) 0.434 16.205 ( -0.068 -0.183 0.011) 0.195 55.044 ( -0.108 -0.425 -0.003) 0.439======================= Grid point 43 (18/182) =======================q-point: ( 0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.161 ( 4.186 7.251 0.000) 8.372 1.549 ( 1.491 2.583 0.000) 2.983 2.231 ( -4.608 -7.981 0.000) 9.216 3.146 ( 6.143 10.641 0.000) 12.287 3.868 ( 0.132 0.229 0.000) 0.264 4.692 ( 0.965 1.672 0.000) 1.931 4.983 ( 1.189 2.059 0.000) 2.377 5.647 ( -2.628 -4.551 0.000) 5.255 6.344 ( 1.394 2.415 0.000) 2.789 9.909 ( 1.292 2.237 0.000) 2.583 10.200 ( -2.084 -3.609 0.000) 4.167 11.417 ( 0.066 0.114 0.000) 0.131 11.450 ( -0.083 -0.144 0.000) 0.166 16.212 ( -0.250 -0.433 0.000) 0.500 55.056 ( -0.513 -0.889 0.000) 1.027======================= Grid point 44 (19/182) =======================q-point: ( 0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.282 ( 3.216 2.957 0.728) 4.429 1.603 ( 2.704 2.230 0.478) 3.538 2.036 ( -5.645 -10.245 -0.196) 11.698 3.338 ( 1.868 12.137 1.301) 12.348 3.874 ( 1.853 -3.058 -1.323) 3.812 4.706 ( -2.950 5.290 -1.188) 6.173 5.067 ( 4.698 2.685 0.476) 5.432 5.532 ( -3.138 -6.995 0.239) 7.670 6.384 ( 1.707 -0.031 0.496) 1.778 9.950 ( 0.269 2.980 0.335) 3.011 10.138 ( -0.985 -3.185 -0.702) 3.407 11.420 ( -0.060 0.402 0.436) 0.596 11.447 ( 0.058 -0.328 -0.257) 0.421 16.205 ( -0.132 -0.247 0.006) 0.280 55.042 ( -0.266 -0.547 -0.002) 0.608======================= Grid point 45 (20/182) =======================q-point: ( 0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.322 ( 0.051 -0.090 0.000) 0.104 1.662 ( -0.504 0.871 -0.000) 1.006 1.907 ( 3.578 -6.198 0.000) 7.157 3.420 ( -6.222 10.776 -0.000) 12.443 3.873 ( 3.339 -5.784 0.000) 6.678 4.706 ( -3.703 6.411 0.000) 7.404 5.140 ( -0.965 1.665 0.000) 1.925 5.451 ( 3.526 -6.109 -0.000) 7.054 6.399 ( 0.875 -1.517 -0.000) 1.751 9.969 ( -1.664 2.882 -0.000) 3.328 10.111 ( 1.361 -2.363 0.000) 2.727 11.422 ( -0.281 0.486 -0.000) 0.561 11.446 ( 0.233 -0.403 0.000) 0.466 16.203 ( 0.056 -0.096 -0.000) 0.111 55.037 ( 0.139 -0.241 0.000) 0.279======================= Grid point 58 (21/182) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.319 ( 0.473 0.819 0.000) 0.945 1.674 ( 2.816 4.877 0.000) 5.632 1.840 ( -4.859 -8.416 0.000) 9.718 3.565 ( 5.500 9.526 0.000) 11.000 3.780 ( -3.428 -5.937 0.000) 6.855 4.778 ( 1.012 1.753 0.000) 2.025 5.169 ( 3.941 6.826 0.000) 7.882 5.371 ( -4.767 -8.256 0.000) 9.533 6.382 ( -0.031 -0.054 0.000) 0.063 10.008 ( 1.530 2.650 0.000) 3.060 10.078 ( -1.529 -2.648 0.000) 3.058 11.429 ( 0.240 0.415 0.000) 0.479 11.440 ( -0.214 -0.370 0.000) 0.427 16.202 ( -0.050 -0.087 0.000) 0.100 55.035 ( -0.114 -0.198 0.000) 0.228======================= Grid point 181 (22/182) =======================q-point: ( 0.00 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 175Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.379 ( 0.000 -0.000 19.010) 19.010 0.379 ( 0.000 -0.000 19.010) 19.010 1.870 ( -0.000 0.000 79.063) 79.063 3.647 ( 0.000 0.000 38.034) 38.034 4.625 ( -0.000 0.000 -1.063) 1.063 4.882 ( 0.000 -0.000 -17.529) 17.529 4.882 ( 0.000 0.000 -17.529) 17.529 5.325 ( 0.000 0.000 6.968) 6.968 5.325 ( 0.000 -0.000 6.968) 6.968 9.183 ( -0.000 0.000 -46.878) 46.878 9.183 ( 0.000 0.000 -46.878) 46.878 11.973 ( 0.000 0.000 41.564) 41.564 11.973 ( 0.000 -0.000 41.564) 41.564 16.541 ( 0.000 0.000 13.103) 13.103 55.195 ( 0.000 -0.000 2.868) 2.868======================= Grid point 182 (23/182) =======================q-point: ( 0.08 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.648 ( 12.761 7.367 16.691) 22.264 0.687 ( 26.185 15.118 2.566) 30.344 1.892 ( 2.230 1.288 75.833) 75.877 3.449 ( -11.856 -6.845 53.383) 55.110 4.527 ( -6.500 -3.753 -3.182) 8.153 4.682 ( -8.450 -4.878 -16.872) 19.490 5.087 ( 4.396 2.538 -8.897) 10.243 5.433 ( 13.885 8.016 -13.469) 20.939 5.486 ( 6.210 3.586 5.287) 8.909 9.187 ( 0.456 0.264 -47.046) 47.049 9.332 ( 9.340 5.393 -58.975) 59.953 11.972 ( -0.026 -0.015 41.557) 41.557 11.995 ( 1.591 0.919 40.425) 40.467 16.508 ( -2.299 -1.327 15.706) 15.929 55.186 ( -0.815 -0.471 2.579) 2.746======================= Grid point 183 (24/182) =======================q-point: ( 0.15 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.945 ( 12.774 7.375 13.712) 20.139 1.328 ( 27.736 16.013 -3.253) 32.191 1.981 ( 5.394 3.114 68.772) 69.053 3.224 ( -7.519 -4.341 55.081) 55.762 4.340 ( -9.567 -5.524 -3.440) 11.571 4.503 ( -6.885 -3.975 -15.715) 17.612 5.154 ( 2.102 1.213 -2.390) 3.406 5.604 ( 3.933 2.271 3.619) 5.807 5.744 ( 12.178 7.031 -18.505) 23.242 9.203 ( 0.910 0.525 -47.087) 47.098 9.498 ( 4.446 2.567 -62.736) 62.946 11.971 ( 0.005 0.003 41.566) 41.566 12.029 ( 1.141 0.659 40.137) 40.158 16.457 ( -1.958 -1.130 17.179) 17.327 55.159 ( -1.422 -0.821 1.805) 2.440======================= Grid point 184 (25/182) =======================q-point: ( 0.23 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.226 ( 11.447 6.609 10.277) 16.743 1.899 ( 19.527 11.274 0.770) 22.561 2.149 ( 10.304 5.949 60.738) 61.893 3.090 ( -4.205 -2.428 46.551) 46.803 4.101 ( -10.643 -6.145 -2.788) 12.602 4.371 ( -4.457 -2.573 -13.960) 14.878 5.188 ( 0.887 0.512 0.782) 1.288 5.666 ( 1.457 0.841 2.110) 2.699 6.000 ( 10.226 5.904 -14.603) 18.779 9.227 ( 1.053 0.608 -47.045) 47.061 9.546 ( 0.222 0.128 -58.908) 58.908 11.972 ( 0.066 0.038 41.562) 41.562 12.045 ( 0.238 0.137 41.262) 41.263 16.419 ( -1.364 -0.787 16.885) 16.958 55.123 ( -1.680 -0.970 0.786) 2.092======================= Grid point 185 (26/182) =======================q-point: ( 0.31 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.461 ( 8.697 5.021 6.221) 11.813 2.164 ( 6.048 3.492 19.276) 20.502 2.447 ( 11.240 6.489 56.200) 57.679 3.038 ( -0.156 -0.090 25.337) 25.337 3.886 ( -6.870 -3.967 -3.713) 8.759 4.300 ( -1.730 -0.999 -11.375) 11.549 5.197 ( -0.014 -0.008 2.915) 2.915 5.675 ( -0.532 -0.307 0.768) 0.984 6.216 ( 8.336 4.813 -10.567) 14.294 9.249 ( 0.825 0.476 -47.052) 47.062 9.528 ( -1.494 -0.863 -55.784) 55.811 11.975 ( 0.168 0.097 41.529) 41.530 12.043 ( -0.364 -0.210 42.445) 42.447 16.393 ( -0.946 -0.546 16.441) 16.477 55.085 ( -1.544 -0.892 -0.203) 1.795======================= Grid point 186 (27/182) =======================q-point: ( 0.38 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.616 ( 4.584 2.647 1.802) 5.592 2.235 ( 0.108 0.062 9.076) 9.077 2.592 ( 2.727 1.574 88.606) 88.662 3.045 ( -0.697 -0.402 1.653) 1.838 3.833 ( 2.400 1.386 -7.085) 7.608 4.290 ( 0.772 0.446 -7.904) 7.955 5.194 ( -0.123 -0.071 4.268) 4.270 5.648 ( -1.601 -0.925 -0.561) 1.932 6.373 ( 4.970 2.869 -7.851) 9.725 9.263 ( 0.347 0.200 -47.183) 47.185 9.493 ( -1.199 -0.692 -54.098) 54.115 11.980 ( 0.264 0.152 41.482) 41.483 12.031 ( -0.610 -0.352 43.273) 43.279 16.375 ( -0.586 -0.338 16.163) 16.178 55.054 ( -1.070 -0.618 -0.946) 1.556======================= Grid point 187 (28/182) =======================q-point: ( 0.46 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.666 ( -0.327 -0.189 -2.350) 2.380 2.191 ( -2.951 -1.704 2.947) 4.505 2.613 ( -1.160 -0.670 92.763) 92.772 3.013 ( -0.749 -0.433 1.460) 1.697 3.937 ( 4.917 2.839 -7.534) 9.434 4.331 ( 2.679 1.547 -3.914) 4.989 5.196 ( 0.274 0.158 5.069) 5.079 5.608 ( -1.783 -1.030 -2.155) 2.980 6.433 ( 0.123 0.071 -7.702) 7.703 9.265 ( -0.166 -0.096 -47.378) 47.379 9.484 ( 0.574 0.332 -52.959) 52.964 11.986 ( 0.278 0.161 41.456) 41.457 12.017 ( -0.565 -0.326 43.768) 43.773 16.366 ( -0.218 -0.126 16.030) 16.032 55.037 ( -0.376 -0.217 -1.332) 1.401======================= Grid point 188 (29/182) =======================q-point: (-0.46 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.601 ( -5.239 -3.025 -5.526) 8.193 2.137 ( -1.472 -0.850 -0.567) 1.791 2.537 ( -4.681 -2.702 75.020) 75.214 3.037 ( 2.398 1.385 18.159) 18.369 4.013 ( 1.345 0.776 -4.142) 4.423 4.408 ( 3.933 2.271 -0.043) 4.542 5.201 ( 0.020 0.011 5.391) 5.392 5.569 ( -1.623 -0.937 -4.261) 4.655 6.383 ( -4.117 -2.377 -10.240) 11.289 9.256 ( -0.513 -0.296 -47.486) 47.490 9.520 ( 2.421 1.398 -52.024) 52.099 11.992 ( 0.174 0.101 41.477) 41.477 12.006 ( -0.321 -0.185 44.009) 44.011 16.365 ( 0.167 0.096 16.010) 16.011 55.037 ( 0.391 0.226 -1.324) 1.399======================= Grid point 189 (30/182) =======================q-point: (-0.38 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.430 ( -9.461 -5.462 -7.315) 13.148 2.098 ( -3.122 -1.802 1.753) 4.008 2.446 ( -2.286 -1.320 58.901) 58.960 3.096 ( 2.285 1.320 28.940) 29.060 4.003 ( -1.760 -1.016 0.271) 2.050 4.509 ( 4.804 2.774 3.168) 6.388 5.186 ( -1.455 -0.840 4.061) 4.395 5.530 ( -1.841 -1.063 -6.900) 7.220 6.266 ( -5.513 -3.183 -13.151) 14.611 9.243 ( -0.623 -0.360 -47.385) 47.390 9.584 ( 2.848 1.645 -52.097) 52.201 11.994 ( -0.011 -0.006 41.540) 41.540 12.003 ( -0.014 -0.008 43.974) 43.974 16.374 ( 0.555 0.320 16.114) 16.127 55.055 ( 1.077 0.622 -0.926) 1.551======================= Grid point 190 (31/182) =======================q-point: (-0.31 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.175 ( -12.487 -7.209 -7.652) 16.324 1.964 ( -8.162 -4.713 15.747) 18.352 2.418 ( -1.937 -1.118 40.690) 40.752 3.130 ( 0.759 0.438 37.696) 37.706 3.974 ( 0.416 0.240 1.468) 1.544 4.629 ( 5.640 3.256 5.407) 8.464 5.134 ( -2.992 -1.727 -0.292) 3.467 5.478 ( -2.828 -1.633 -9.753) 10.285 6.144 ( -5.029 -2.903 -13.425) 14.627 9.229 ( -0.596 -0.344 -47.097) 47.102 9.638 ( 1.497 0.864 -54.227) 54.255 11.991 ( -0.186 -0.107 41.612) 41.613 12.005 ( 0.184 0.106 43.535) 43.536 16.391 ( 0.946 0.546 16.388) 16.424 55.085 ( 1.541 0.890 -0.181) 1.788======================= Grid point 191 (32/182) =======================q-point: (-0.23 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.867 ( -13.939 -8.047 -6.454) 17.341 1.735 ( -11.898 -6.869 18.889) 23.356 2.283 ( -9.855 -5.690 41.062) 42.609 3.162 ( 2.699 1.558 49.402) 49.501 4.055 ( 6.543 3.777 -3.630) 8.382 4.770 ( 6.586 3.803 6.433) 9.961 5.055 ( -3.732 -2.155 -5.906) 7.311 5.395 ( -4.454 -2.572 -12.191) 13.231 6.027 ( -5.399 -3.117 -11.367) 12.964 9.215 ( -0.579 -0.335 -46.781) 46.786 9.641 ( -1.522 -0.879 -58.794) 58.820 11.986 ( -0.269 -0.155 41.651) 41.652 12.009 ( 0.091 0.053 42.569) 42.569 16.418 ( 1.389 0.802 16.855) 16.931 55.123 ( 1.671 0.965 0.801) 2.089======================= Grid point 192 (33/182) =======================q-point: (-0.15 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.549 ( -13.127 -7.579 -2.540) 15.369 1.384 ( -19.194 -11.082 11.711) 25.068 2.038 ( -9.347 -5.397 60.127) 61.088 3.263 ( 6.177 3.566 56.441) 56.890 4.251 ( 9.799 5.657 -8.857) 14.369 4.931 ( 7.213 4.165 5.474) 9.967 4.966 ( -3.934 -2.271 -10.616) 11.547 5.273 ( -6.018 -3.474 -12.960) 14.706 5.877 ( -8.148 -4.704 -9.322) 13.244 9.202 ( -0.581 -0.336 -46.620) 46.625 9.552 ( -6.477 -3.739 -63.978) 64.414 11.980 ( -0.241 -0.139 41.639) 41.640 12.006 ( -0.426 -0.246 41.251) 41.254 16.456 ( 1.993 1.151 17.178) 17.332 55.159 ( 1.415 0.817 1.811) 2.439======================= Grid point 193 (34/182) =======================q-point: (-0.08 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.312 ( -5.321 -3.072 9.572) 11.375 0.864 ( -24.708 -14.265 11.389) 30.720 1.897 ( -3.005 -1.735 74.949) 75.030 3.459 ( 10.829 6.252 53.509) 54.951 4.477 ( 9.320 5.381 -8.121) 13.482 4.877 ( -3.572 -2.063 -14.690) 15.258 5.043 ( -2.331 -1.346 -12.150) 12.444 5.175 ( 2.424 1.399 2.992) 4.097 5.626 ( -13.878 -8.013 -4.825) 16.736 9.189 ( -0.453 -0.261 -46.682) 46.685 9.343 ( -10.734 -6.197 -59.951) 61.219 11.975 ( -0.152 -0.088 41.598) 41.599 11.988 ( -1.016 -0.587 40.774) 40.790 16.508 ( 2.320 1.340 15.712) 15.939 55.186 ( 0.813 0.469 2.580) 2.746======================= Grid point 195 (35/182) =======================q-point: ( 0.08 0.08 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.660 ( 21.401 4.914 6.575) 22.921 1.232 ( 10.884 26.332 5.203) 28.964 1.966 ( 2.044 6.632 68.273) 68.625 3.289 ( -5.818 -7.394 56.560) 57.337 4.338 ( -3.167 -11.371 -8.316) 14.439 4.725 ( -14.373 4.608 -10.787) 18.552 5.061 ( 4.691 -5.261 -1.478) 7.201 5.416 ( 15.647 2.170 -7.920) 17.671 5.769 ( 0.596 12.148 -9.441) 15.397 9.199 ( 0.450 0.792 -46.839) 46.847 9.486 ( 2.437 7.850 -63.814) 64.342 11.974 ( -0.200 0.210 41.619) 41.620 12.013 ( 1.290 0.635 40.457) 40.482 16.469 ( -1.217 -2.167 17.066) 17.246 55.168 ( -0.747 -1.285 2.051) 2.533======================= Grid point 196 (36/182) =======================q-point: ( 0.15 0.08 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.028 ( 16.313 3.752 10.125) 19.563 1.732 ( 17.953 20.313 -1.521) 27.152 2.093 ( 3.975 8.079 62.025) 62.675 3.140 ( -4.854 -3.728 51.058) 51.423 4.149 ( -5.693 -10.538 -5.304) 13.099 4.539 ( -12.022 4.650 -10.744) 16.780 5.099 ( 5.596 -5.576 0.431) 7.911 5.632 ( 6.301 2.108 -1.369) 6.784 5.916 ( 5.596 7.817 -14.030) 17.008 9.220 ( 0.815 1.050 -46.997) 47.015 9.556 ( -0.105 2.600 -60.443) 60.499 11.973 ( -0.098 0.186 41.647) 41.648 12.035 ( 0.861 -0.068 41.046) 41.055 16.431 ( -1.152 -1.383 17.046) 17.141 55.136 ( -1.239 -1.424 1.162) 2.216======================= Grid point 197 (37/182) =======================q-point: ( 0.23 0.08 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.310 ( 12.691 2.884 9.093) 15.877 2.135 ( 6.314 10.657 6.499) 13.988 2.301 ( 12.603 8.364 55.603) 57.624 3.051 ( -2.183 -1.332 37.597) 37.683 3.948 ( -6.400 -7.238 -2.951) 10.103 4.412 ( -8.297 5.252 -10.535) 14.401 5.135 ( 4.414 -4.720 2.323) 6.867 5.692 ( -0.346 1.273 0.340) 1.362 6.109 ( 8.720 4.719 -12.373) 15.856 9.245 ( 0.726 1.214 -47.109) 47.131 9.549 ( -1.720 -0.103 -56.616) 56.642 11.975 ( 0.017 0.207 41.643) 41.644 12.041 ( 0.176 -0.464 42.087) 42.090 16.402 ( -0.896 -0.906 16.592) 16.641 55.099 ( -1.370 -1.327 0.178) 1.916======================= Grid point 198 (38/182) =======================q-point: ( 0.31 0.08 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.522 ( 8.905 1.754 5.196) 10.458 2.234 ( 0.032 1.678 10.487) 10.620 2.545 ( 5.996 3.484 75.170) 75.489 3.050 ( 1.115 1.762 10.525) 10.729 3.825 ( -1.577 -1.490 -4.640) 5.123 4.357 ( -4.659 6.117 -8.339) 11.343 5.159 ( 2.862 -3.032 3.712) 5.583 5.670 ( -2.058 -0.710 -0.387) 2.211 6.288 ( 7.384 2.338 -9.002) 11.876 9.267 ( 0.226 1.275 -47.270) 47.287 9.510 ( -1.792 -1.011 -54.432) 54.471 11.978 ( 0.140 0.253 41.605) 41.606 12.034 ( -0.288 -0.573 42.952) 42.957 16.381 ( -0.627 -0.587 16.252) 16.275 55.065 ( -1.134 -1.029 -0.660) 1.667======================= Grid point 199 (39/182) =======================q-point: ( 0.38 0.08 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.644 ( 3.526 0.506 0.267) 3.572 2.193 ( -1.846 -4.811 3.630) 6.303 2.611 ( 0.911 0.324 94.702) 94.707 3.068 ( -2.632 3.615 -1.463) 4.705 3.868 ( 5.009 1.556 -7.600) 9.235 4.367 ( -1.907 6.917 -4.800) 8.632 5.177 ( 1.695 -1.196 4.493) 4.949 5.620 ( -1.731 -2.239 -1.399) 3.157 6.396 ( 3.676 -0.499 -7.423) 8.298 9.277 ( -0.492 1.214 -47.483) 47.501 9.480 ( -0.358 -0.661 -53.261) 53.266 11.984 ( 0.214 0.274 41.563) 41.565 12.022 ( -0.464 -0.496 43.516) 43.521 16.369 ( -0.325 -0.324 16.066) 16.073 55.042 ( -0.603 -0.608 -1.200) 1.474======================= Grid point 200 (40/182) =======================q-point: ( 0.46 0.08 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.643 ( -2.739 -2.202 -3.822) 5.193 2.126 ( 0.406 -4.054 1.484) 4.336 2.593 ( -2.854 -0.887 87.623) 87.674 3.057 ( -2.411 4.254 5.301) 7.212 3.967 ( 4.302 -0.008 -6.085) 7.453 4.423 ( -0.025 7.306 -1.020) 7.377 5.189 ( 0.623 -0.970 4.739) 4.877 5.576 ( -0.636 -2.076 -2.766) 3.517 6.400 ( -0.984 -3.043 -8.610) 9.185 9.274 ( -1.081 0.983 -47.678) 47.701 9.490 ( 1.820 0.209 -52.291) 52.323 11.990 ( 0.175 0.231 41.558) 41.559 12.010 ( -0.383 -0.312 43.831) 43.834 16.364 ( 0.020 -0.089 15.997) 15.997 55.033 ( 0.103 -0.162 -1.378) 1.392======================= Grid point 202 (41/182) =======================q-point: (-0.46 0.08 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.517 ( -6.997 -5.036 -5.267) 10.102 2.131 ( 0.965 0.937 -1.749) 2.206 2.505 ( -5.671 -0.492 71.801) 72.026 3.076 ( 0.657 2.003 19.593) 19.706 3.997 ( 0.587 -2.283 -2.010) 3.098 4.508 ( 1.315 7.374 2.370) 7.856 5.166 ( -0.489 -4.148 3.518) 5.461 5.560 ( -0.453 0.677 -4.163) 4.242 6.316 ( -4.184 -3.928 -11.534) 12.883 9.261 ( -1.291 0.750 -47.692) 47.715 9.540 ( 3.245 0.495 -51.772) 51.876 11.993 ( -0.008 0.010 41.748) 41.748 12.004 ( -0.095 0.036 43.772) 43.772 16.368 ( 0.398 0.114 16.034) 16.039 55.042 ( 0.841 0.219 -1.186) 1.470======================= Grid point 203 (42/182) =======================q-point: (-0.38 0.08 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.315 ( -10.348 -5.011 -4.528) 12.357 2.114 ( -7.354 3.654 4.914) 9.570 2.429 ( -1.738 -0.782 52.973) 53.008 3.104 ( 1.476 -0.663 30.522) 30.565 3.963 ( -0.473 -2.702 1.418) 3.088 4.613 ( 2.401 7.141 5.076) 9.085 5.091 ( -0.645 -8.482 -0.779) 8.542 5.562 ( -2.527 4.177 -5.385) 7.268 6.198 ( -4.889 -3.350 -13.400) 14.652 9.246 ( -1.246 0.613 -47.453) 47.474 9.599 ( 3.064 -0.209 -52.709) 52.799 11.991 ( -0.097 -0.271 42.040) 42.041 12.007 ( 0.062 0.433 43.318) 43.320 16.380 ( 0.795 0.274 16.206) 16.228 55.066 ( 1.463 0.461 -0.641) 1.662======================= Grid point 204 (43/182) =======================q-point: (-0.31 0.08 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.071 ( -13.567 -1.818 -2.344) 13.888 1.951 ( -14.539 3.119 15.798) 21.695 2.368 ( -5.229 -3.888 39.064) 39.604 3.118 ( 2.148 -1.385 42.183) 42.261 3.975 ( 4.498 -0.074 -0.353) 4.512 4.731 ( 3.643 5.443 6.771) 9.420 4.990 ( 0.131 -9.887 -6.818) 12.010 5.544 ( -5.988 6.590 -7.083) 11.378 6.083 ( -4.895 -2.952 -12.686) 13.914 9.231 ( -1.144 0.473 -47.085) 47.101 9.631 ( 1.206 -1.500 -55.797) 55.830 11.985 ( -0.122 -0.391 41.910) 41.912 12.014 ( 0.003 0.676 42.787) 42.793 16.400 ( 1.227 0.376 16.557) 16.607 55.100 ( 1.832 0.510 0.193) 1.912======================= Grid point 205 (44/182) =======================q-point: (-0.23 0.08 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.828 ( -15.785 5.197 1.184) 16.661 1.674 ( -20.402 0.310 11.064) 23.211 2.162 ( -10.803 -5.641 50.532) 51.981 3.172 ( 5.329 -0.623 52.225) 52.500 4.119 ( 9.941 2.497 -5.942) 11.847 4.800 ( 3.961 -9.256 -0.655) 10.089 4.950 ( 1.818 3.194 -4.395) 5.729 5.486 ( -9.207 8.436 -8.649) 15.190 5.957 ( -6.366 -3.625 -10.916) 13.147 9.215 ( -1.066 0.239 -46.813) 46.826 9.601 ( -2.499 -2.672 -60.674) 60.784 11.979 ( -0.123 -0.386 41.750) 41.752 12.018 ( -0.388 0.791 41.693) 41.702 16.430 ( 1.780 0.376 17.036) 17.132 55.136 ( 1.849 0.347 1.169) 2.215======================= Grid point 210 (45/182) =======================q-point: ( 0.15 0.15 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.129 ( 11.968 6.360 6.880) 15.199 2.060 ( 14.854 12.265 5.920) 20.153 2.280 ( 0.777 9.146 48.851) 49.706 3.083 ( -3.180 -1.718 42.906) 43.058 3.970 ( -4.407 -6.583 -2.213) 8.225 4.649 ( -10.905 5.845 -4.923) 13.316 4.979 ( 5.982 -5.510 0.256) 8.137 5.667 ( 5.413 0.841 -2.822) 6.162 6.048 ( 3.575 5.644 -12.836) 14.471 9.242 ( 1.114 1.067 -47.168) 47.194 9.588 ( -2.442 0.501 -56.662) 56.716 11.978 ( -0.156 0.297 41.857) 41.858 12.029 ( 0.610 -0.501 42.218) 42.225 16.405 ( -0.641 -1.191 16.639) 16.693 55.105 ( -0.977 -1.674 0.332) 1.967======================= Grid point 211 (46/182) =======================q-point: ( 0.23 0.15 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.370 ( 10.384 3.382 7.116) 13.035 2.263 ( -0.543 1.168 0.780) 1.506 2.456 ( 9.348 6.705 66.976) 67.957 3.052 ( 0.411 2.020 22.474) 22.568 3.854 ( -3.589 -2.015 -1.557) 4.401 4.551 ( -8.439 8.270 -5.369) 12.978 5.036 ( 6.256 -4.589 2.490) 8.149 5.694 ( -1.119 -1.415 -1.148) 2.138 6.187 ( 6.595 3.164 -10.826) 13.066 9.272 ( 0.896 1.407 -47.566) 47.595 9.538 ( -2.704 -0.979 -54.114) 54.190 11.980 ( -0.006 0.326 41.877) 41.878 12.029 ( 0.145 -0.662 42.791) 42.796 16.385 ( -0.542 -0.797 16.297) 16.326 55.072 ( -0.996 -1.363 -0.464) 1.750======================= Grid point 212 (47/182) =======================q-point: ( 0.31 0.15 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.552 ( 7.637 1.611 3.711) 8.642 2.185 ( -3.945 -6.412 1.262) 7.633 2.592 ( 2.338 1.372 89.758) 89.799 3.134 ( 1.862 6.956 0.387) 7.212 3.820 ( 0.886 0.254 -5.124) 5.206 4.521 ( -5.611 9.685 -3.379) 11.692 5.101 ( 5.116 -2.302 3.497) 6.611 5.630 ( -2.734 -3.563 -1.275) 4.668 6.311 ( 5.301 0.155 -8.177) 9.746 9.298 ( 0.131 1.776 -47.921) 47.954 9.487 ( -1.650 -1.291 -52.920) 52.961 11.984 ( 0.112 0.352 41.846) 41.848 12.022 ( -0.181 -0.601 43.231) 43.235 16.370 ( -0.355 -0.490 16.089) 16.100 55.045 ( -0.698 -0.926 -1.050) 1.564======================= Grid point 213 (48/182) =======================q-point: ( 0.38 0.15 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.647 ( 1.372 -0.069 -1.134) 1.782 2.057 ( -0.463 -7.857 1.667) 8.045 2.610 ( -0.206 -0.240 94.549) 94.550 3.192 ( -4.439 8.229 -2.437) 9.662 3.876 ( 5.027 -1.143 -6.927) 8.635 4.544 ( -3.379 10.064 -0.437) 10.625 5.157 ( 2.449 -0.662 3.599) 4.403 5.552 ( -0.797 -4.616 -1.612) 4.954 6.362 ( 1.840 -2.484 -7.719) 8.315 9.309 ( -1.041 1.858 -48.185) 48.232 9.465 ( 0.596 -0.840 -52.221) 52.231 11.990 ( 0.146 0.328 41.824) 41.825 12.013 ( -0.293 -0.421 43.503) 43.506 16.363 ( -0.096 -0.237 15.989) 15.991 55.031 ( -0.163 -0.470 -1.349) 1.438======================= Grid point 214 (49/182) =======================q-point: (-0.54 0.15 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.584 ( -5.619 -3.054 -3.129) 7.120 2.059 ( 5.928 -2.418 0.569) 6.427 2.586 ( -2.675 0.208 88.558) 88.598 3.162 ( -6.385 5.928 1.716) 8.880 3.934 ( 3.567 -3.206 -4.386) 6.499 4.600 ( -1.625 9.677 2.537) 10.136 5.145 ( -1.763 -3.715 2.369) 4.746 5.536 ( 2.804 -1.541 -1.986) 3.766 6.330 ( -1.785 -3.408 -9.404) 10.160 9.300 ( -1.755 1.505 -48.333) 48.389 9.489 ( 2.616 -0.415 -51.605) 51.673 11.994 ( -0.023 0.133 41.917) 41.917 12.006 ( -0.099 -0.087 43.548) 43.548 16.363 ( 0.220 -0.040 15.978) 15.979 55.031 ( 0.498 -0.092 -1.344) 1.437======================= Grid point 215 (50/182) =======================q-point: (-0.46 0.15 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.435 ( -7.985 -2.245 -1.157) 8.375 2.167 ( 5.402 2.007 -3.043) 6.517 2.516 ( -6.435 1.482 75.855) 76.142 3.111 ( -3.509 1.584 13.550) 14.087 3.930 ( 0.615 -4.156 -0.799) 4.277 4.675 ( -0.227 8.208 5.317) 9.782 5.037 ( -3.127 -7.852 -1.365) 8.561 5.597 ( 2.761 2.423 -2.237) 4.301 6.247 ( -4.078 -2.330 -11.529) 12.449 9.282 ( -1.797 1.151 -48.131) 48.179 9.537 ( 3.337 -0.861 -51.776) 51.890 11.991 ( -0.226 -0.194 42.295) 42.296 12.009 ( 0.197 0.367 43.132) 43.134 16.370 ( 0.574 0.090 16.064) 16.075 55.046 ( 1.158 0.133 -1.040) 1.562======================= Grid point 216 (51/182) =======================q-point: (-0.38 0.15 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.274 ( -10.030 1.515 2.723) 10.503 2.218 ( -6.075 5.416 -0.472) 8.152 2.412 ( -5.502 -0.463 58.770) 59.029 3.078 ( -0.167 -1.631 29.222) 29.268 3.905 ( 1.864 -2.921 0.724) 3.539 4.728 ( 0.121 -0.706 5.160) 5.210 4.929 ( -1.089 -2.373 -4.914) 5.565 5.656 ( -0.074 4.051 -2.671) 4.853 6.151 ( -5.274 -0.692 -12.576) 13.654 9.262 ( -1.630 0.820 -47.652) 47.687 9.578 ( 2.710 -1.806 -53.435) 53.534 11.985 ( -0.216 -0.290 42.127) 42.129 12.018 ( 0.263 0.616 42.895) 42.901 16.384 ( 0.950 0.132 16.279) 16.307 55.072 ( 1.680 0.164 -0.456) 1.748======================= Grid point 224 (52/182) =======================q-point: ( 0.23 0.23 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.449 ( 6.745 4.556 3.387) 8.816 2.190 ( -3.972 -7.269 -1.983) 8.517 2.556 ( 4.454 3.296 82.849) 83.034 3.139 ( 4.803 6.291 5.522) 9.651 3.850 ( -3.387 0.745 -1.805) 3.909 4.713 ( -4.493 6.537 1.955) 8.169 4.978 ( 5.317 -0.247 -0.161) 5.325 5.632 ( -1.848 -4.686 -1.409) 5.230 6.241 ( 3.568 2.413 -9.975) 10.865 9.300 ( 1.415 1.420 -48.317) 48.359 9.511 ( -2.716 -1.710 -52.185) 52.284 11.987 ( 0.004 0.372 42.180) 42.182 12.017 ( 0.111 -0.559 43.053) 43.057 16.371 ( -0.306 -0.574 16.087) 16.100 55.047 ( -0.640 -1.097 -0.981) 1.605======================= Grid point 225 (53/182) =======================q-point: ( 0.31 0.23 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.594 ( 5.455 2.788 1.494) 6.305 2.016 ( -4.885 -9.441 -0.178) 10.632 2.606 ( 0.566 0.214 93.976) 93.978 3.311 ( 2.914 10.046 -4.043) 11.214 3.807 ( -0.290 -2.129 -5.446) 5.854 4.713 ( -4.139 8.463 1.906) 9.612 5.085 ( 5.772 1.265 1.641) 6.132 5.525 ( -2.993 -6.837 -0.968) 7.526 6.305 ( 2.444 -0.461 -8.112) 8.484 9.335 ( 0.491 1.952 -48.848) 48.890 9.458 ( -1.268 -1.592 -51.631) 51.671 11.992 ( 0.087 0.367 42.185) 42.187 12.012 ( -0.094 -0.449 43.167) 43.169 16.362 ( -0.160 -0.314 15.981) 15.985 55.030 ( -0.335 -0.633 -1.301) 1.485======================= Grid point 226 (54/182) =======================q-point: ( 0.38 0.23 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.649 ( -2.923 0.603 -1.157) 3.201 1.914 ( 4.602 -5.924 1.375) 7.626 2.607 ( -0.273 -0.044 94.801) 94.801 3.372 ( -7.325 9.264 -4.651) 12.693 3.816 ( 5.069 -4.753 -5.910) 9.122 4.736 ( -2.917 8.103 3.333) 9.234 5.154 ( -1.036 0.489 1.366) 1.783 5.443 ( 3.038 -5.722 -0.769) 6.524 6.316 ( 0.195 -1.766 -8.170) 8.361 9.347 ( -1.507 1.873 -49.134) 49.193 9.445 ( 1.472 -1.222 -51.246) 51.281 11.996 ( 0.022 0.256 42.211) 42.212 12.006 ( -0.091 -0.239 43.212) 43.213 16.359 ( 0.061 -0.119 15.944) 15.944 55.023 ( 0.148 -0.253 -1.404) 1.434======================= Grid point 228 (55/182) =======================q-point: (-0.54 0.23 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.551 ( -6.681 0.291 0.058) 6.688 2.025 ( 10.024 -1.102 -0.474) 10.096 2.596 ( -1.514 0.592 91.650) 91.664 3.277 ( -10.609 4.873 -3.095) 12.078 3.852 ( 3.572 -4.314 -3.692) 6.709 4.764 ( -1.891 4.630 5.188) 7.206 5.057 ( -5.953 -3.302 -0.883) 6.865 5.520 ( 7.032 -0.225 -0.868) 7.089 6.286 ( -1.945 -0.667 -9.159) 9.387 9.328 ( -2.127 1.106 -48.965) 49.024 9.474 ( 2.754 -1.007 -51.252) 51.336 11.994 ( -0.293 -0.114 42.386) 42.387 12.008 ( 0.263 0.212 43.044) 43.045 16.362 ( 0.339 -0.002 15.975) 15.978 55.030 ( 0.720 -0.031 -1.298) 1.485======================= Grid point 239 (56/182) =======================q-point: ( 0.31 0.31 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.672 ( 3.977 5.006 0.414) 6.407 1.840 ( -5.107 -7.605 0.496) 9.174 2.607 ( 0.073 0.020 95.258) 95.258 3.509 ( 6.339 8.901 -5.770) 12.357 3.725 ( -4.579 -5.732 -5.652) 9.261 4.819 ( 0.584 2.026 4.544) 5.009 5.171 ( 4.259 6.771 0.116) 8.000 5.370 ( -4.587 -7.994 -0.116) 9.217 6.300 ( 0.213 -0.024 -8.108) 8.110 9.374 ( 1.295 1.802 -49.761) 49.810 9.424 ( -1.350 -1.741 -50.720) 50.768 11.998 ( 0.088 0.280 42.529) 42.530 12.004 ( -0.070 -0.275 42.896) 42.897 16.358 ( -0.059 -0.105 15.931) 15.931 55.021 ( -0.130 -0.224 -1.414) 1.437======================= Grid point 362 (57/182) =======================q-point: ( 0.00 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.715 ( 0.000 0.000 15.860) 15.860 0.715 ( 0.000 -0.000 15.860) 15.860 2.860 ( 0.000 0.000 31.442) 31.442 4.462 ( 0.000 -0.000 6.874) 6.874 4.465 ( 0.000 0.000 -25.986) 25.986 4.465 ( 0.000 -0.000 -25.986) 25.986 4.921 ( 0.000 0.000 61.928) 61.928 5.433 ( 0.000 0.000 4.507) 4.507 5.433 ( 0.000 -0.000 4.507) 4.507 8.283 ( -0.000 0.000 -43.491) 43.491 8.283 ( 0.000 -0.000 -43.491) 43.491 12.759 ( 0.000 -0.000 37.896) 37.896 12.759 ( 0.000 -0.000 37.896) 37.896 16.896 ( -0.000 0.000 23.118) 23.118 55.268 ( 0.000 0.000 4.447) 4.447======================= Grid point 363 (58/182) =======================q-point: ( 0.08 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.797 ( 15.250 8.805 7.895) 19.298 0.946 ( 10.546 6.089 13.920) 18.495 2.837 ( -1.691 -0.976 30.161) 30.224 4.290 ( -7.110 -4.105 -24.065) 25.427 4.330 ( -6.869 -3.966 -2.988) 8.476 4.762 ( 12.099 6.985 -2.059) 14.121 4.844 ( -5.438 -3.139 48.269) 48.676 5.397 ( 2.570 1.484 5.499) 6.249 5.556 ( 4.581 2.645 2.265) 5.754 8.283 ( 0.326 0.188 -43.762) 43.764 8.339 ( 3.987 2.302 -44.836) 45.072 12.758 ( -0.024 -0.014 37.905) 37.905 12.767 ( 0.658 0.380 37.496) 37.504 16.887 ( -0.785 -0.453 23.674) 23.691 55.251 ( -1.445 -0.834 3.983) 4.318======================= Grid point 364 (59/182) =======================q-point: ( 0.15 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.185 ( 9.927 5.731 10.687) 15.671 1.277 ( 23.983 13.847 -1.933) 27.761 2.797 ( -1.603 -0.925 26.025) 26.091 4.148 ( -5.052 -2.917 -21.342) 22.125 4.148 ( -8.830 -5.098 -2.579) 10.517 4.677 ( -6.875 -3.969 62.565) 63.066 5.043 ( 10.329 5.963 -5.960) 13.333 5.514 ( 7.075 4.085 -2.144) 8.446 5.639 ( 2.511 1.449 0.261) 2.911 8.297 ( 0.888 0.512 -43.888) 43.900 8.437 ( 3.911 2.258 -46.811) 47.029 12.757 ( -0.004 -0.002 37.893) 37.893 12.786 ( 0.842 0.486 36.737) 36.750 16.864 ( -1.135 -0.655 24.802) 24.837 55.205 ( -2.481 -1.432 2.738) 3.963======================= Grid point 365 (60/182) =======================q-point: ( 0.23 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.392 ( 7.841 4.527 6.291) 11.025 1.829 ( 22.715 13.115 -5.869) 26.878 2.774 ( -0.075 -0.043 18.805) 18.805 3.927 ( -10.163 -5.868 -3.450) 12.232 4.065 ( -2.011 -1.161 -17.836) 17.986 4.538 ( -5.028 -2.903 65.185) 65.443 5.227 ( 5.629 3.250 8.097) 10.383 5.670 ( 0.291 0.168 -1.371) 1.412 5.717 ( 10.290 5.941 -12.422) 17.190 8.320 ( 1.037 0.599 -43.955) 43.971 8.502 ( 1.623 0.937 -47.170) 47.208 12.758 ( 0.029 0.017 37.853) 37.853 12.803 ( 0.584 0.337 36.291) 36.297 16.838 ( -1.096 -0.633 25.781) 25.812 55.142 ( -2.856 -1.649 1.094) 3.475======================= Grid point 366 (61/182) =======================q-point: ( 0.31 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.537 ( 4.568 2.637 0.960) 5.361 2.253 ( 12.157 7.019 -1.654) 14.135 2.821 ( 4.940 2.852 6.528) 8.669 3.699 ( -8.917 -5.148 -4.958) 11.428 4.058 ( 1.346 0.777 -13.643) 13.732 4.448 ( -2.742 -1.583 69.281) 69.353 5.314 ( 2.297 1.326 14.055) 14.303 5.655 ( -1.549 -0.894 -2.698) 3.236 5.964 ( 10.541 6.086 -14.468) 18.907 8.342 ( 0.740 0.427 -44.060) 44.069 8.512 ( -0.542 -0.313 -46.943) 46.947 12.759 ( 0.097 0.056 37.773) 37.773 12.812 ( 0.174 0.100 36.312) 36.313 16.815 ( -0.868 -0.501 26.417) 26.436 55.078 ( -2.551 -1.473 -0.507) 2.989======================= Grid point 367 (62/182) =======================q-point: ( 0.38 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.598 ( 0.637 0.368 -4.359) 4.421 2.363 ( -1.096 -0.633 5.851) 5.986 2.956 ( 3.478 2.008 -4.143) 5.769 3.581 ( 0.518 0.299 -7.943) 7.965 4.123 ( 4.146 2.394 -9.289) 10.450 4.409 ( -0.768 -0.443 72.952) 72.957 5.348 ( 0.900 0.519 15.363) 15.398 5.604 ( -2.724 -1.573 -3.975) 5.069 6.170 ( 6.654 3.841 -12.275) 14.481 8.353 ( 0.230 0.133 -44.185) 44.186 8.492 ( -0.861 -0.497 -47.257) 47.267 12.762 ( 0.177 0.102 37.657) 37.657 12.812 ( -0.138 -0.080 36.594) 36.594 16.798 ( -0.563 -0.325 26.779) 26.787 55.028 ( -1.723 -0.995 -1.719) 2.629======================= Grid point 368 (63/182) =======================q-point: ( 0.46 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.567 ( -3.284 -1.896 -8.448) 9.260 2.275 ( -5.531 -3.194 5.449) 8.396 2.928 ( -4.229 -2.442 -4.365) 6.550 3.710 ( 8.226 4.749 -10.957) 14.501 4.240 ( 5.794 3.345 -5.542) 8.688 4.409 ( 0.687 0.397 76.286) 76.290 5.364 ( 0.558 0.322 15.042) 15.056 5.534 ( -3.283 -1.895 -5.518) 6.694 6.245 ( -0.524 -0.302 -10.844) 10.861 8.353 ( -0.192 -0.111 -44.190) 44.191 8.491 ( 1.047 0.604 -47.631) 47.647 12.767 ( 0.215 0.124 37.537) 37.538 12.807 ( -0.253 -0.146 36.909) 36.910 16.789 ( -0.217 -0.125 26.945) 26.946 55.001 ( -0.595 -0.344 -2.357) 2.455======================= Grid point 369 (64/182) =======================q-point: (-0.46 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.450 ( -6.727 -3.884 -10.523) 13.079 2.145 ( -5.171 -2.985 1.482) 6.152 2.824 ( -4.179 -2.413 -2.481) 5.425 3.875 ( 5.092 2.940 -10.118) 11.702 4.381 ( 6.331 3.655 -3.001) 7.903 4.440 ( 2.125 1.227 78.265) 78.304 5.370 ( -0.316 -0.182 14.336) 14.341 5.455 ( -3.562 -2.057 -7.406) 8.471 6.152 ( -6.872 -3.968 -12.549) 14.847 8.346 ( -0.347 -0.200 -43.944) 43.946 8.540 ( 2.904 1.677 -47.229) 47.348 12.771 ( 0.166 0.096 37.461) 37.461 12.801 ( -0.215 -0.124 37.117) 37.117 16.788 ( 0.155 0.090 26.950) 26.950 55.001 ( 0.620 0.358 -2.354) 2.460======================= Grid point 370 (65/182) =======================q-point: (-0.38 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.263 ( -9.366 -5.408 -10.331) 14.957 2.049 ( -3.290 -1.900 -2.960) 4.816 2.749 ( -2.189 -1.264 0.352) 2.552 3.930 ( -0.026 -0.015 -4.150) 4.151 4.508 ( 3.650 2.107 75.832) 75.949 4.526 ( 6.158 3.555 -2.175) 7.436 5.322 ( -4.613 -2.663 12.525) 13.611 5.370 ( -3.890 -2.246 -9.146) 10.189 5.979 ( -6.828 -3.942 -15.343) 17.251 8.338 ( -0.299 -0.173 -43.477) 43.478 8.605 ( 2.322 1.341 -46.854) 46.931 12.774 ( 0.041 0.023 37.464) 37.464 12.797 ( -0.156 -0.090 37.156) 37.156 16.796 ( 0.531 0.307 26.793) 26.800 55.029 ( 1.734 1.001 -1.712) 2.634======================= Grid point 371 (66/182) =======================q-point: (-0.31 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.028 ( -10.775 -6.221 -7.798) 14.684 1.970 ( -4.293 -2.479 -4.091) 6.427 2.724 ( -0.056 -0.032 4.179) 4.180 3.902 ( -1.568 -0.905 0.925) 2.033 4.599 ( 3.989 2.303 73.799) 73.943 4.661 ( 5.410 3.123 -4.098) 7.471 5.148 ( -9.823 -5.671 4.442) 12.181 5.277 ( -4.071 -2.350 -9.245) 10.372 5.873 ( -2.595 -1.498 -12.997) 13.338 8.332 ( -0.273 -0.158 -42.999) 43.000 8.629 ( -0.447 -0.258 -47.475) 47.478 12.773 ( -0.103 -0.060 37.544) 37.544 12.793 ( -0.201 -0.116 37.057) 37.058 16.813 ( 0.877 0.506 26.439) 26.458 55.079 ( 2.546 1.470 -0.498) 2.982======================= Grid point 372 (67/182) =======================q-point: (-0.23 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.782 ( -10.102 -5.833 -2.565) 11.944 1.814 ( -9.880 -5.705 -1.215) 11.473 2.738 ( 1.115 0.644 12.024) 12.092 3.900 ( 2.052 1.185 -1.582) 2.849 4.682 ( 2.841 1.640 77.997) 78.066 4.763 ( 2.882 1.664 -11.625) 12.092 4.919 ( -8.907 -5.143 -8.011) 13.037 5.194 ( -2.520 -1.455 -4.226) 5.131 5.827 ( -2.060 -1.189 -8.344) 8.676 8.324 ( -0.429 -0.248 -42.745) 42.748 8.579 ( -3.865 -2.232 -48.598) 48.803 12.770 ( -0.194 -0.112 37.665) 37.666 12.787 ( -0.373 -0.216 36.971) 36.974 16.836 ( 1.131 0.653 25.805) 25.838 55.142 ( 2.842 1.641 1.100) 3.461======================= Grid point 373 (68/182) =======================q-point: (-0.15 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.593 ( -5.473 -3.160 6.007) 8.719 1.504 ( -16.748 -9.670 3.921) 19.733 2.777 ( 2.277 1.315 22.723) 22.874 4.005 ( 6.833 3.945 -9.454) 12.313 4.671 ( -4.544 -2.623 37.369) 37.735 4.763 ( -3.144 -1.815 -23.295) 23.576 4.817 ( 1.066 0.615 28.240) 28.267 5.193 ( 2.666 1.539 5.004) 5.875 5.754 ( -4.621 -2.668 -3.915) 6.618 8.312 ( -0.664 -0.383 -42.813) 42.820 8.461 ( -5.946 -3.433 -48.347) 48.832 12.765 ( -0.197 -0.114 37.780) 37.781 12.776 ( -0.543 -0.313 37.132) 37.138 16.863 ( 1.170 0.676 24.817) 24.854 55.205 ( 2.469 1.425 2.740) 3.954======================= Grid point 374 (69/182) =======================q-point: (-0.08 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.564 ( 3.221 1.860 14.262) 14.739 1.077 ( -19.118 -11.038 10.471) 24.433 2.833 ( 2.187 1.262 29.665) 29.772 4.201 ( 10.068 5.813 -15.681) 19.520 4.562 ( -4.288 -2.476 5.344) 7.285 4.639 ( -6.921 -3.996 -26.686) 27.857 4.875 ( 2.927 1.690 57.182) 57.282 5.297 ( 5.689 3.285 6.430) 9.192 5.609 ( -7.788 -4.496 0.886) 9.036 8.295 ( -0.693 -0.400 -43.121) 43.128 8.333 ( -4.456 -2.573 -45.622) 45.911 12.761 ( -0.137 -0.079 37.859) 37.859 12.764 ( -0.445 -0.257 37.598) 37.601 16.887 ( 0.798 0.461 23.677) 23.695 55.251 ( 1.441 0.832 3.983) 4.316======================= Grid point 376 (70/182) =======================q-point: ( 0.08 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.792 ( 22.667 0.162 7.115) 23.758 1.334 ( 4.365 21.921 5.436) 23.003 2.799 ( -0.698 -2.539 26.251) 26.382 4.075 ( -1.999 -9.956 -12.368) 16.003 4.426 ( -13.225 6.640 -7.764) 16.711 4.757 ( -6.774 -3.934 61.916) 62.410 4.896 ( 11.825 4.498 -13.383) 18.416 5.344 ( 10.067 -3.307 3.751) 11.240 5.686 ( -0.506 6.823 -1.546) 7.014 8.301 ( -0.069 1.210 -43.377) 43.394 8.416 ( 2.382 5.275 -47.119) 47.473 12.760 ( -0.171 0.203 37.856) 37.857 12.777 ( 0.692 0.546 37.080) 37.090 16.870 ( -0.619 -1.114 24.500) 24.533 55.219 ( -1.308 -2.252 3.131) 4.072======================= Grid point 377 (71/182) =======================q-point: ( 0.15 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.179 ( 19.113 0.402 5.622) 19.927 1.680 ( 12.304 18.865 -3.081) 22.732 2.768 ( -0.205 -1.657 20.218) 20.287 3.936 ( -3.599 -8.432 -6.889) 11.468 4.275 ( -12.565 8.358 -12.938) 19.878 4.599 ( -6.053 -3.911 62.187) 62.603 5.107 ( 9.533 0.073 5.305) 10.910 5.535 ( 12.032 1.272 -6.131) 13.564 5.727 ( -0.894 4.537 -4.787) 6.656 8.318 ( 0.466 1.278 -43.624) 43.645 8.495 ( 1.339 3.343 -47.607) 47.743 12.760 ( -0.115 0.197 37.848) 37.848 12.795 ( 0.716 0.362 36.517) 36.526 16.846 ( -0.846 -1.025 25.478) 25.513 55.165 ( -2.125 -2.434 1.699) 3.651======================= Grid point 378 (72/182) =======================q-point: ( 0.23 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.436 ( 10.117 1.123 3.795) 10.864 2.087 ( 15.071 10.357 -6.207) 19.311 2.774 ( 2.552 0.514 11.356) 11.651 3.776 ( -6.447 -6.064 -3.640) 9.570 4.176 ( -8.511 9.195 -13.958) 18.757 4.484 ( -3.516 -2.213 66.451) 66.581 5.232 ( 6.590 -2.224 13.578) 15.255 5.671 ( 0.156 0.133 -2.323) 2.332 5.835 ( 9.880 5.277 -14.702) 18.482 8.339 ( 0.518 1.120 -43.909) 43.926 8.524 ( -0.525 1.057 -47.130) 47.145 12.760 ( -0.052 0.216 37.796) 37.797 12.807 ( 0.431 0.067 36.342) 36.344 16.823 ( -0.791 -0.808 26.207) 26.231 55.102 ( -2.294 -2.184 0.108) 3.169======================= Grid point 379 (73/182) =======================q-point: ( 0.31 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.566 ( 4.125 0.638 -0.997) 4.292 2.310 ( 4.970 -1.732 1.571) 5.493 2.897 ( 7.292 4.899 -1.574) 8.925 3.620 ( -5.419 -1.837 -5.241) 7.760 4.165 ( -3.039 8.087 -6.853) 11.027 4.433 ( -1.691 0.859 67.105) 67.132 5.300 ( 4.048 -2.178 15.605) 16.268 5.633 ( -2.618 -1.651 -3.447) 4.633 6.063 ( 9.678 3.662 -13.396) 16.928 8.356 ( 0.156 0.888 -44.259) 44.268 8.507 ( -1.455 -0.311 -46.995) 47.019 12.762 ( 0.032 0.252 37.699) 37.700 12.811 ( 0.091 -0.166 36.505) 36.506 16.804 ( -0.591 -0.562 26.657) 26.669 55.047 ( -1.862 -1.609 -1.254) 2.762======================= Grid point 380 (74/182) =======================q-point: ( 0.38 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.593 ( -0.946 -0.534 -5.825) 5.925 2.283 ( -1.139 -6.738 5.878) 9.013 2.996 ( -2.376 2.706 -5.614) 6.669 3.622 ( 5.395 2.972 -9.479) 11.304 4.218 ( 1.151 5.056 7.473) 9.096 4.441 ( -0.905 4.996 60.708) 60.920 5.335 ( 2.195 -1.661 15.144) 15.392 5.563 ( -2.656 -2.592 -4.455) 5.799 6.208 ( 4.315 -0.070 -11.103) 11.912 8.362 ( -0.377 0.740 -44.484) 44.492 8.485 ( -0.257 -0.240 -47.470) 47.471 12.766 ( 0.104 0.278 37.576) 37.577 12.808 ( -0.122 -0.265 36.796) 36.797 16.792 ( -0.314 -0.322 26.898) 26.901 55.009 ( -0.997 -0.881 -2.138) 2.518======================= Grid point 381 (75/182) =======================q-point: ( 0.46 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.526 ( -5.258 -1.940 -8.539) 10.214 2.183 ( -2.721 -5.079 4.372) 7.233 2.914 ( -7.308 1.126 -4.981) 8.915 3.785 ( 7.913 2.349 -11.093) 13.826 4.294 ( 3.894 1.060 29.350) 29.626 4.499 ( -0.520 9.122 45.069) 45.986 5.335 ( 0.373 -3.801 11.613) 12.225 5.504 ( -1.812 -0.530 -3.315) 3.815 6.199 ( -2.904 -3.927 -11.183) 12.204 8.358 ( -0.775 0.565 -44.389) 44.400 8.504 ( 2.282 0.627 -47.542) 47.601 12.771 ( 0.108 0.257 37.472) 37.473 12.803 ( -0.165 -0.246 37.047) 37.048 16.787 ( 0.017 -0.095 26.976) 26.976 54.996 ( 0.109 -0.163 -2.438) 2.446======================= Grid point 383 (76/182) =======================q-point: (-0.46 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.385 ( -8.382 -2.027 -8.592) 12.173 2.103 ( -3.135 -0.776 -0.706) 3.306 2.805 ( -5.669 0.380 -2.526) 6.218 3.895 ( 3.545 -0.935 -7.754) 8.577 4.375 ( 5.667 -1.098 47.010) 47.363 4.599 ( 0.172 10.912 28.530) 30.546 5.256 ( -1.763 -9.448 5.886) 11.271 5.493 ( -2.215 4.011 0.262) 4.589 6.057 ( -7.085 -4.996 -14.138) 16.584 8.349 ( -0.762 0.450 -44.016) 44.024 8.564 ( 3.328 0.612 -46.992) 47.114 12.774 ( 0.021 0.151 37.441) 37.441 12.798 ( -0.109 -0.141 37.152) 37.152 16.790 ( 0.383 0.105 26.906) 26.908 55.010 ( 1.282 0.426 -2.133) 2.524======================= Grid point 384 (77/182) =======================q-point: (-0.38 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.206 ( -11.248 0.586 -6.668) 13.089 2.048 ( -4.523 1.712 -5.039) 6.984 2.738 ( -2.197 0.087 1.360) 2.586 3.898 ( -0.093 -3.057 -1.212) 3.290 4.469 ( 6.787 -1.820 53.442) 53.902 4.712 ( 0.443 10.142 15.985) 18.937 5.091 ( -3.492 -14.076 5.551) 15.529 5.476 ( -6.761 7.014 -1.870) 9.920 5.906 ( -4.526 -3.227 -15.473) 16.441 8.341 ( -0.636 0.425 -43.478) 43.485 8.612 ( 1.822 -0.644 -46.968) 47.008 12.774 ( -0.093 -0.052 37.515) 37.515 12.796 ( -0.123 0.028 37.066) 37.066 16.802 ( 0.758 0.261 26.672) 26.684 55.047 ( 2.332 0.796 -1.247) 2.762======================= Grid point 385 (78/182) =======================q-point: (-0.31 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.017 ( -13.850 5.659 -3.003) 15.260 1.949 ( -8.958 0.235 -4.716) 10.126 2.727 ( 0.437 0.358 7.221) 7.243 3.870 ( 0.989 -2.140 0.592) 2.431 4.567 ( 6.607 -2.332 58.090) 58.511 4.775 ( -1.118 -3.763 -9.370) 10.159 4.909 ( -2.362 -3.634 18.614) 19.112 5.402 ( -10.383 9.042 -6.998) 15.444 5.837 ( -1.260 -2.107 -11.173) 11.440 8.334 ( -0.676 0.300 -43.047) 43.053 8.604 ( -1.317 -2.131 -47.835) 47.900 12.770 ( -0.148 -0.237 37.644) 37.645 12.793 ( -0.324 0.169 36.891) 36.893 16.821 ( 1.098 0.339 26.225) 26.250 55.103 ( 3.036 0.873 0.113) 3.161======================= Grid point 386 (79/182) =======================q-point: (-0.23 0.08 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.858 ( -14.431 12.628 2.112) 19.292 1.718 ( -15.968 -3.842 -0.630) 16.436 2.752 ( 1.692 0.800 17.064) 17.166 3.919 ( 5.734 0.785 -4.890) 7.577 4.579 ( -1.230 -12.678 11.430) 17.114 4.684 ( 6.600 -6.947 38.383) 39.561 4.929 ( -3.602 8.664 5.301) 10.776 5.328 ( -8.309 10.275 -4.412) 13.931 5.787 ( -2.383 -2.700 -6.277) 7.237 8.322 ( -0.890 -0.093 -42.970) 42.980 8.527 ( -4.525 -2.520 -48.468) 48.744 12.765 ( -0.140 -0.310 37.765) 37.767 12.787 ( -0.633 0.251 36.835) 36.841 16.846 ( 1.324 0.284 25.490) 25.526 55.165 ( 3.166 0.602 1.701) 3.644======================= Grid point 391 (80/182) =======================q-point: ( 0.15 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.216 ( 16.116 3.072 2.743) 16.634 1.979 ( 9.630 10.652 -6.767) 15.874 2.742 ( 1.011 -0.628 10.537) 10.604 3.823 ( -4.319 -2.723 -1.449) 5.308 4.475 ( -13.396 9.239 -9.610) 18.899 4.526 ( -3.858 -1.157 58.688) 58.826 5.060 ( 9.022 -4.018 16.643) 19.353 5.583 ( 11.126 2.719 -6.218) 13.032 5.796 ( -0.080 2.786 -11.119) 11.463 8.340 ( 0.667 0.843 -43.460) 43.473 8.556 ( -1.191 2.443 -47.621) 47.698 12.765 ( -0.157 0.306 37.753) 37.755 12.799 ( 0.504 0.100 36.590) 36.594 16.825 ( -0.557 -1.047 26.128) 26.155 55.112 ( -1.620 -2.775 0.348) 3.232======================= Grid point 392 (81/182) =======================q-point: ( 0.23 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.456 ( 9.428 1.089 2.119) 9.724 2.197 ( 6.574 0.565 -5.347) 8.493 2.816 ( 6.757 3.982 1.263) 7.944 3.713 ( -6.335 -0.531 -2.120) 6.701 4.343 ( -7.755 3.215 21.347) 22.938 4.506 ( -3.633 8.127 35.024) 36.138 5.163 ( 7.763 -4.244 17.770) 19.851 5.657 ( -1.514 -1.774 -2.465) 3.394 5.929 ( 9.484 4.149 -14.933) 18.170 8.359 ( 0.550 0.826 -44.205) 44.216 8.538 ( -2.212 0.285 -46.932) 46.985 12.766 ( -0.085 0.344 37.691) 37.693 12.806 ( 0.274 -0.182 36.601) 36.602 16.807 ( -0.506 -0.758 26.580) 26.596 55.058 ( -1.612 -2.147 -0.942) 2.845======================= Grid point 393 (82/182) =======================q-point: ( 0.31 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.575 ( 3.516 0.603 -1.464) 3.856 2.207 ( 0.513 -7.636 2.207) 7.965 3.014 ( 6.498 6.837 -6.621) 11.524 3.620 ( -3.200 1.096 -6.323) 7.171 4.277 ( -2.882 1.789 36.760) 36.916 4.550 ( -2.772 11.492 29.055) 31.368 5.243 ( 5.763 -3.283 16.221) 17.525 5.582 ( -3.215 -3.438 -3.707) 5.992 6.108 ( 7.205 0.912 -11.842) 13.891 8.374 ( 0.127 0.959 -44.990) 45.000 8.498 ( -1.819 -0.599 -47.044) 47.083 12.769 ( -0.006 0.379 37.584) 37.586 12.806 ( 0.046 -0.330 36.784) 36.785 16.793 ( -0.339 -0.483 26.854) 26.860 55.017 ( -1.128 -1.354 -1.897) 2.589======================= Grid point 394 (83/182) =======================q-point: ( 0.38 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.589 ( -2.581 0.424 -4.841) 5.503 2.127 ( 0.787 -8.255 5.622) 10.019 3.079 ( -6.254 5.679 -7.616) 11.374 3.668 ( 6.632 1.023 -10.574) 12.523 4.270 ( 0.355 0.726 48.031) 48.038 4.631 ( -2.068 12.747 25.837) 28.884 5.284 ( 1.880 -3.411 12.392) 12.990 5.504 ( -0.908 -3.271 -2.802) 4.402 6.175 ( 1.476 -2.792 -10.539) 11.002 8.380 ( -0.689 1.072 -45.242) 45.259 8.480 ( 0.579 -0.351 -47.553) 47.557 12.773 ( 0.033 0.375 37.467) 37.469 12.802 ( -0.069 -0.344 37.002) 37.004 16.786 ( -0.092 -0.241 26.982) 26.983 54.994 ( -0.314 -0.597 -2.389) 2.483======================= Grid point 395 (84/182) =======================q-point: (-0.54 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.506 ( -6.677 0.453 -4.832) 8.255 2.092 ( 2.181 -3.903 3.048) 5.411 2.972 ( -10.472 4.588 -7.018) 13.415 3.793 ( 6.556 -1.737 -10.205) 12.253 4.299 ( 2.593 -0.125 55.479) 55.539 4.729 ( -1.438 12.784 22.182) 25.642 5.213 ( -3.224 -8.027 6.461) 10.797 5.510 ( 2.579 0.563 0.922) 2.796 6.112 ( -4.212 -3.978 -11.994) 13.320 8.372 ( -1.154 0.829 -45.018) 45.040 8.511 ( 2.887 -0.063 -47.372) 47.459 12.776 ( -0.031 0.265 37.402) 37.403 12.798 ( -0.033 -0.225 37.138) 37.139 16.785 ( 0.214 -0.046 26.985) 26.985 54.994 ( 0.691 -0.024 -2.388) 2.486======================= Grid point 396 (85/182) =======================q-point: (-0.46 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.392 ( -8.046 2.958 -2.915) 9.054 2.109 ( 0.706 1.030 -2.717) 2.990 2.841 ( -8.649 3.308 -3.974) 10.077 3.839 ( 2.605 -4.537 -5.177) 7.360 4.356 ( 4.550 -0.955 57.347) 57.535 4.828 ( -1.595 11.080 12.531) 16.803 5.035 ( -4.936 -11.710 10.308) 16.363 5.571 ( 1.648 3.166 0.711) 3.640 5.981 ( -6.756 -1.844 -15.029) 16.581 8.361 ( -0.977 0.703 -44.490) 44.506 8.561 ( 2.967 -0.926 -46.882) 46.985 12.776 ( -0.167 -0.022 37.474) 37.475 12.797 ( 0.048 0.059 37.066) 37.066 16.792 ( 0.557 0.086 26.860) 26.866 55.017 ( 1.748 0.286 -1.894) 2.593======================= Grid point 397 (86/182) =======================q-point: (-0.38 0.15 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.293 ( -9.443 7.453 -0.231) 12.032 2.105 ( -5.011 3.793 -7.220) 9.572 2.756 ( -3.878 1.914 1.993) 4.762 3.817 ( 1.275 -4.884 -0.448) 5.068 4.432 ( 5.948 -2.218 55.903) 56.262 4.743 ( -6.835 -13.130 -8.440) 17.040 4.972 ( -0.337 8.690 26.258) 27.661 5.610 ( -2.665 5.474 -1.523) 6.277 5.864 ( -5.197 -0.177 -16.067) 16.888 8.352 ( -0.862 0.558 -43.840) 43.852 8.583 ( 1.135 -2.113 -47.016) 47.077 12.771 ( -0.214 -0.239 37.622) 37.624 12.799 ( -0.056 0.281 36.833) 36.834 16.806 ( 0.900 0.128 26.587) 26.602 55.059 ( 2.668 0.295 -0.939) 2.844======================= Grid point 405 (87/182) =======================q-point: ( 0.23 0.23 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.486 ( 7.635 2.149 0.840) 7.976 2.140 ( -0.300 -5.075 -2.305) 5.582 2.930 ( 10.083 7.156 -5.755) 13.637 3.726 ( -6.675 0.952 -4.418) 8.061 4.330 ( -3.253 -1.969 56.152) 56.280 4.761 ( -5.781 14.360 4.518) 16.125 5.073 ( 8.892 -4.725 20.213) 22.582 5.600 ( -2.498 -3.861 -1.765) 4.926 6.003 ( 6.507 3.442 -13.522) 15.396 8.373 ( 0.854 0.664 -44.993) 45.006 8.531 ( -2.682 -1.022 -46.838) 46.925 12.773 ( -0.043 0.367 37.550) 37.552 12.801 ( 0.132 -0.289 36.893) 36.895 16.793 ( -0.294 -0.561 26.838) 26.845 55.020 ( -0.965 -1.650 -1.792) 2.620======================= Grid point 406 (88/182) =======================q-point: ( 0.31 0.23 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.605 ( 3.048 2.760 -0.282) 4.122 2.039 ( -1.752 -8.676 3.024) 9.354 3.169 ( 5.656 8.562 -9.387) 13.908 3.629 ( -3.180 -0.985 -8.743) 9.356 4.281 ( -1.152 -0.506 58.886) 58.899 4.819 ( -4.003 13.718 13.995) 20.002 5.178 ( 7.184 -2.972 13.718) 15.768 5.495 ( -3.451 -5.397 -2.236) 6.785 6.110 ( 3.601 -0.348 -10.899) 11.484 8.394 ( 0.475 1.074 -46.020) 46.035 8.481 ( -1.549 -1.139 -47.167) 47.206 12.777 ( -0.002 0.407 37.445) 37.447 12.798 ( 0.016 -0.370 37.023) 37.025 16.785 ( -0.154 -0.313 26.981) 26.983 54.994 ( -0.517 -0.867 -2.314) 2.525======================= Grid point 407 (89/182) =======================q-point: ( 0.38 0.23 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.625 ( -4.601 3.331 -1.106) 5.787 1.971 ( 4.295 -7.085 4.623) 9.488 3.217 ( -9.081 7.736 -9.549) 15.281 3.646 ( 6.802 -3.313 -10.984) 13.337 4.274 ( 0.508 -0.077 61.556) 61.558 4.893 ( -2.472 12.284 18.970) 22.735 5.204 ( -2.483 -4.311 6.445) 8.142 5.431 ( 3.768 -4.029 0.250) 5.522 6.121 ( -0.542 -2.012 -10.672) 10.874 8.402 ( -1.028 1.033 -46.163) 46.186 8.469 ( 1.410 -0.744 -47.510) 47.537 12.780 ( -0.062 0.349 37.353) 37.355 12.795 ( 0.030 -0.314 37.147) 37.148 16.782 ( 0.061 -0.122 27.028) 27.028 54.985 ( 0.169 -0.286 -2.485) 2.507======================= Grid point 409 (90/182) =======================q-point: (-0.54 0.23 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.549 ( -6.642 3.374 -0.003) 7.449 2.032 ( 6.843 -1.825 1.535) 7.247 3.085 ( -12.624 6.076 -8.906) 16.601 3.720 ( 5.379 -5.137 -8.745) 11.481 4.293 ( 2.000 -0.454 61.575) 61.609 4.979 ( -1.265 11.335 19.720) 22.781 5.029 ( -7.958 -9.805 3.854) 13.203 5.509 ( 6.115 -0.710 0.247) 6.161 6.070 ( -3.789 0.129 -11.930) 12.518 8.388 ( -1.290 0.639 -45.782) 45.805 8.501 ( 2.693 -0.914 -47.173) 47.259 12.779 ( -0.252 -0.008 37.400) 37.400 12.795 ( 0.192 0.041 37.107) 37.108 16.785 ( 0.333 -0.003 26.982) 26.984 54.994 ( 1.016 0.006 -2.313) 2.526======================= Grid point 420 (91/182) =======================q-point: ( 0.31 0.31 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.692 ( 4.377 5.616 1.841) 7.355 1.875 ( -4.695 -7.273 3.330) 9.275 3.345 ( 7.399 8.481 -10.662) 15.503 3.563 ( -5.719 -5.462 -10.607) 13.231 4.272 ( -0.293 -0.318 64.063) 64.065 5.024 ( -0.916 3.800 23.562) 23.884 5.172 ( 6.614 4.941 0.738) 8.289 5.367 ( -5.047 -7.057 -0.057) 8.676 6.107 ( 0.548 0.120 -10.585) 10.600 8.417 ( 0.940 1.204 -46.816) 46.841 8.454 ( -1.212 -1.420 -47.297) 47.334 12.784 ( 0.108 0.316 37.309) 37.311 12.792 ( -0.094 -0.298 37.183) 37.184 16.781 ( -0.058 -0.105 27.041) 27.041 54.983 ( -0.171 -0.295 -2.503) 2.526======================= Grid point 543 (92/182) =======================q-point: ( 0.00 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 175Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.981 ( -0.000 0.000 11.797) 11.797 0.981 ( 0.000 -0.000 11.797) 11.797 3.333 ( -0.000 -0.000 20.644) 20.644 3.912 ( 0.000 0.000 -30.375) 30.375 3.912 ( 0.000 0.000 -30.375) 30.375 4.401 ( 0.000 0.000 -6.651) 6.651 5.502 ( 0.000 -0.000 2.737) 2.737 5.502 ( 0.000 0.000 2.737) 2.737 6.156 ( -0.000 0.000 56.242) 56.242 7.590 ( 0.000 0.000 -28.218) 28.218 7.590 ( 0.000 -0.000 -28.218) 28.218 13.377 ( 0.000 0.000 26.224) 26.224 13.377 ( 0.000 -0.000 26.224) 26.224 17.377 ( -0.000 -0.000 25.448) 25.448 55.354 ( 0.000 0.000 4.204) 4.204======================= Grid point 544 (93/182) =======================q-point: ( 0.08 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.960 ( 6.752 3.898 8.746) 11.716 1.165 ( 7.874 4.546 8.680) 12.571 3.289 ( -3.309 -1.910 19.341) 19.715 3.785 ( -4.519 -2.609 -27.275) 27.769 4.012 ( 0.671 0.388 -24.849) 24.861 4.464 ( 6.344 3.663 -12.276) 14.296 5.428 ( -2.206 -1.274 5.218) 5.807 5.580 ( 2.704 1.561 0.337) 3.140 6.147 ( -0.721 -0.416 55.626) 55.632 7.586 ( 0.203 0.117 -28.279) 28.280 7.639 ( 3.337 1.927 -28.089) 28.352 13.377 ( -0.028 -0.016 26.234) 26.234 13.381 ( 0.260 0.150 26.038) 26.040 17.375 ( -0.222 -0.128 25.687) 25.688 55.327 ( -2.220 -1.282 3.741) 4.535======================= Grid point 545 (94/182) =======================q-point: ( 0.15 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.257 ( 17.438 10.068 -0.133) 20.136 1.330 ( 6.108 3.527 3.815) 8.019 3.195 ( -4.628 -2.672 17.413) 18.215 3.713 ( -1.558 -0.900 -22.583) 22.654 3.940 ( -6.058 -3.498 -15.538) 17.040 4.670 ( 10.308 5.951 -17.835) 21.442 5.416 ( 1.544 0.891 5.675) 5.948 5.622 ( 0.935 0.540 -1.784) 2.085 6.126 ( -0.991 -0.572 54.282) 54.294 7.598 ( 0.818 0.472 -28.324) 28.339 7.724 ( 3.601 2.079 -27.803) 28.112 13.376 ( -0.026 -0.015 26.217) 26.217 13.389 ( 0.360 0.208 25.619) 25.622 17.368 ( -0.365 -0.211 26.296) 26.300 55.256 ( -3.785 -2.185 2.499) 5.034======================= Grid point 546 (95/182) =======================q-point: ( 0.23 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.437 ( 3.108 1.794 -2.281) 4.252 1.701 ( 20.071 11.588 -6.904) 24.182 3.084 ( -4.854 -2.802 14.357) 15.412 3.718 ( 2.069 1.194 -16.941) 17.109 3.760 ( -9.150 -5.283 -11.340) 15.499 4.896 ( 8.736 5.044 -10.219) 14.359 5.511 ( 6.734 3.888 -0.524) 7.794 5.621 ( -0.987 -0.570 -3.537) 3.716 6.103 ( -0.940 -0.543 53.220) 53.231 7.620 ( 0.963 0.556 -28.385) 28.407 7.787 ( 1.665 0.962 -27.469) 27.537 13.376 ( -0.015 -0.009 26.183) 26.183 13.396 ( 0.295 0.170 25.167) 25.170 17.359 ( -0.406 -0.234 27.052) 27.056 55.161 ( -4.311 -2.489 0.856) 5.051======================= Grid point 547 (96/182) =======================q-point: ( 0.31 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.470 ( -0.211 -0.122 -8.408) 8.412 2.136 ( 16.526 9.541 -9.204) 21.186 2.981 ( -3.796 -2.192 9.513) 10.474 3.540 ( -9.300 -5.369 -9.467) 14.316 3.805 ( 5.306 3.063 -11.619) 13.136 5.062 ( 5.803 3.350 3.789) 7.698 5.579 ( -2.666 -1.539 -5.022) 5.891 5.710 ( 9.665 5.580 -10.216) 15.130 6.087 ( -0.276 -0.160 52.896) 52.897 7.639 ( 0.663 0.383 -28.438) 28.448 7.795 ( -0.970 -0.560 -27.639) 27.662 13.376 ( 0.025 0.014 26.130) 26.130 13.401 ( 0.122 0.070 24.857) 24.857 17.350 ( -0.364 -0.210 27.750) 27.753 55.066 ( -3.802 -2.195 -0.749) 4.454======================= Grid point 548 (97/182) =======================q-point: ( 0.38 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.431 ( -3.075 -1.776 -13.150) 13.621 2.397 ( 4.806 2.775 -3.604) 6.618 2.917 ( -2.115 -1.221 1.287) 2.761 3.385 ( -2.438 -1.407 -10.120) 10.504 3.952 ( 7.213 4.164 -7.836) 11.435 5.174 ( 4.158 2.400 12.859) 13.726 5.502 ( -3.847 -2.221 -6.336) 7.738 5.892 ( 4.552 2.628 -4.796) 7.116 6.110 ( 2.762 1.595 43.740) 43.856 7.649 ( 0.235 0.136 -28.399) 28.400 7.755 ( -1.995 -1.152 -28.944) 29.036 13.377 ( 0.085 0.049 26.051) 26.051 13.402 ( -0.042 -0.024 24.737) 24.737 17.342 ( -0.259 -0.150 28.269) 28.271 54.992 ( -2.539 -1.466 -1.973) 3.534======================= Grid point 549 (98/182) =======================q-point: ( 0.46 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.334 ( -5.228 -3.018 -15.690) 16.812 2.363 ( -6.179 -3.567 2.591) 7.591 2.850 ( -3.585 -2.070 -2.755) 4.972 3.459 ( 7.380 4.261 -13.320) 15.812 4.124 ( 7.469 4.312 -6.184) 10.613 5.258 ( 3.080 1.778 16.334) 16.716 5.406 ( -4.374 -2.525 -7.304) 8.880 5.918 ( -1.267 -0.732 11.656) 11.748 6.171 ( 0.724 0.418 28.146) 28.158 7.651 ( -0.009 -0.005 -28.200) 28.200 7.731 ( 0.434 0.251 -30.852) 30.856 13.379 ( 0.130 0.075 25.957) 25.957 13.400 ( -0.117 -0.068 24.764) 24.765 17.338 ( -0.110 -0.064 28.549) 28.549 54.952 ( -0.876 -0.506 -2.622) 2.810======================= Grid point 550 (99/182) =======================q-point: (-0.46 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.196 ( -6.633 -3.830 -15.712) 17.479 2.183 ( -8.378 -4.837 2.121) 9.904 2.778 ( -2.351 -1.357 -1.606) 3.154 3.643 ( 7.465 4.310 -13.322) 15.868 4.284 ( 6.099 3.521 -7.206) 10.076 5.307 ( -4.007 -2.313 -6.902) 8.310 5.307 ( 0.692 0.400 15.743) 15.763 5.850 ( -4.670 -2.696 1.446) 5.583 6.127 ( -3.527 -2.036 39.162) 39.373 7.651 ( -0.002 -0.001 -27.876) 27.876 7.780 ( 3.406 1.966 -31.327) 31.573 13.382 ( 0.123 0.071 25.875) 25.876 13.397 ( -0.109 -0.063 24.869) 24.869 17.338 ( 0.065 0.038 28.562) 28.562 54.952 ( 0.900 0.520 -2.625) 2.823======================= Grid point 551 (100/182) =======================q-point: (-0.38 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.036 ( -7.118 -4.110 -12.992) 15.374 2.010 ( -6.345 -3.663 -0.921) 7.384 2.750 ( 0.132 0.076 0.566) 0.586 3.779 ( 4.185 2.416 -10.355) 11.427 4.393 ( 3.095 1.787 -11.916) 12.440 5.229 ( -2.511 -1.450 -4.307) 5.192 5.250 ( -6.862 -3.962 8.369) 11.525 5.728 ( -4.401 -2.541 -9.009) 10.343 6.061 ( -1.659 -0.958 53.683) 53.717 7.652 ( 0.057 0.033 -27.580) 27.580 7.858 ( 2.775 1.602 -30.480) 30.648 13.385 ( 0.059 0.034 25.842) 25.842 13.395 ( -0.092 -0.053 25.011) 25.011 17.341 ( 0.238 0.137 28.304) 28.305 54.992 ( 2.550 1.472 -1.981) 3.549======================= Grid point 552 (101/182) =======================q-point: (-0.31 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.878 ( -6.234 -3.599 -7.343) 10.283 1.886 ( -4.814 -2.780 -4.162) 6.944 2.789 ( 3.340 1.929 3.543) 5.237 3.836 ( 0.948 0.547 -6.187) 6.283 4.417 ( -1.043 -0.602 -19.859) 19.896 5.000 ( -13.198 -7.620 -4.845) 15.992 5.201 ( 0.173 0.100 1.081) 1.099 5.680 ( -0.388 -0.224 -3.874) 3.899 6.049 ( 0.363 0.210 56.236) 56.237 7.652 ( -0.084 -0.049 -27.476) 27.476 7.887 ( -0.503 -0.291 -29.620) 29.626 13.385 ( -0.028 -0.016 25.876) 25.876 13.393 ( -0.127 -0.073 25.198) 25.198 17.348 ( 0.373 0.215 27.790) 27.793 55.067 ( 3.797 2.192 -0.758) 4.449======================= Grid point 553 (102/182) =======================q-point: (-0.23 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.764 ( -3.354 -1.937 0.773) 3.950 1.758 ( -6.980 -4.030 -4.432) 9.198 2.905 ( 6.566 3.791 6.852) 10.219 3.833 ( -0.936 -0.540 -4.111) 4.251 4.350 ( -4.526 -2.613 -26.934) 27.437 4.709 ( -11.087 -6.401 -11.610) 17.282 5.235 ( 2.572 1.485 5.290) 6.067 5.677 ( -0.319 -0.184 -1.219) 1.274 6.071 ( 1.489 0.859 55.553) 55.579 7.646 ( -0.474 -0.274 -27.600) 27.606 7.834 ( -3.880 -2.240 -29.053) 29.397 13.383 ( -0.093 -0.054 25.968) 25.968 13.389 ( -0.202 -0.117 25.461) 25.462 17.358 ( 0.432 0.250 27.081) 27.086 55.162 ( 4.297 2.481 0.850) 5.034======================= Grid point 554 (103/182) =======================q-point: (-0.15 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.738 ( 1.311 0.757 8.626) 8.758 1.545 ( -11.525 -6.654 -0.002) 13.308 3.082 ( 8.436 4.871 10.372) 14.229 3.806 ( -1.097 -0.634 -8.815) 8.906 4.222 ( -6.386 -3.687 -30.693) 31.566 4.513 ( -5.855 -3.380 -12.300) 14.035 5.311 ( 3.870 2.235 6.257) 7.689 5.654 ( -1.857 -1.072 -0.207) 2.154 6.110 ( 1.731 0.999 55.134) 55.170 7.630 ( -0.879 -0.508 -27.849) 27.867 7.725 ( -5.156 -2.977 -28.631) 29.243 13.381 ( -0.107 -0.062 26.080) 26.081 13.384 ( -0.237 -0.137 25.796) 25.797 17.367 ( 0.388 0.224 26.309) 26.313 55.257 ( 3.773 2.178 2.497) 5.021======================= Grid point 555 (104/182) =======================q-point: (-0.08 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.821 ( 5.621 3.245 12.359) 13.960 1.247 ( -13.538 -7.816 6.782) 17.040 3.262 ( 6.216 3.589 16.609) 18.094 3.807 ( 1.939 1.120 -21.257) 21.374 4.066 ( -6.911 -3.990 -31.623) 32.615 4.427 ( -2.132 -1.231 -9.063) 9.391 5.406 ( 4.285 2.474 4.989) 7.027 5.591 ( -3.496 -2.019 0.804) 4.117 6.144 ( 1.054 0.609 55.725) 55.739 7.608 ( -0.956 -0.552 -28.080) 28.101 7.622 ( -3.248 -1.876 -28.342) 28.589 13.379 ( -0.143 -0.082 26.117) 26.117 13.379 ( -0.092 -0.053 26.162) 26.162 17.375 ( 0.231 0.133 25.689) 25.690 55.327 ( 2.216 1.279 3.740) 4.532======================= Grid point 557 (105/182) =======================q-point: ( 0.08 0.08 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.927 ( 16.546 -2.784 6.978) 18.172 1.415 ( 1.526 14.932 2.323) 15.188 3.172 ( -0.760 -8.837 13.850) 16.447 3.770 ( -2.911 1.161 -15.825) 16.133 4.068 ( -7.362 4.935 -23.693) 25.297 4.552 ( 8.929 5.009 -16.057) 19.043 5.374 ( 1.864 -3.263 5.859) 6.961 5.628 ( 0.142 2.460 -0.552) 2.525 6.126 ( -0.331 -1.572 54.974) 54.998 7.609 ( -0.567 1.695 -28.192) 28.249 7.697 ( 2.693 4.012 -28.140) 28.552 13.378 ( -0.114 0.110 26.168) 26.169 13.385 ( 0.299 0.220 25.813) 25.816 17.370 ( -0.189 -0.353 26.113) 26.117 55.279 ( -1.998 -3.448 2.889) 4.922======================= Grid point 558 (106/182) =======================q-point: ( 0.15 0.08 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.239 ( 18.399 -1.538 0.834) 18.482 1.611 ( 5.896 13.767 -4.670) 15.688 3.068 ( -1.039 -8.679 12.051) 14.887 3.736 ( -2.884 1.094 -10.859) 11.289 3.956 ( -10.600 6.484 -17.907) 21.796 4.771 ( 10.117 3.806 -14.676) 18.227 5.426 ( 6.015 0.745 2.614) 6.600 5.637 ( -0.946 0.570 -2.419) 2.660 6.104 ( -0.379 -1.548 54.147) 54.171 7.622 ( 0.069 1.556 -28.302) 28.345 7.774 ( 1.819 2.811 -27.810) 28.011 13.377 ( -0.096 0.104 26.153) 26.153 13.393 ( 0.330 0.181 25.379) 25.382 17.362 ( -0.294 -0.371 26.787) 26.792 55.196 ( -3.218 -3.686 1.459) 5.106======================= Grid point 559 (107/182) =======================q-point: ( 0.23 0.08 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.436 ( 5.621 -0.323 -4.117) 6.975 1.929 ( 16.063 9.395 -9.500) 20.894 2.970 ( -0.844 -7.142 9.347) 11.793 3.639 ( -7.408 -3.634 -8.737) 12.018 3.904 ( -5.771 13.306 -13.026) 19.495 4.958 ( 8.594 1.099 -2.721) 9.081 5.588 ( 6.938 2.652 -7.351) 10.450 5.611 ( 0.409 0.585 -3.320) 3.396 6.085 ( -0.141 -1.088 53.823) 53.834 7.639 ( 0.223 1.070 -28.471) 28.492 7.805 ( -0.330 0.685 -27.671) 27.682 13.377 ( -0.067 0.115 26.114) 26.115 13.399 ( 0.229 0.066 25.011) 25.012 17.353 ( -0.312 -0.334 27.497) 27.501 55.102 ( -3.436 -3.251 -0.135) 4.732======================= Grid point 560 (108/182) =======================q-point: ( 0.31 0.08 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.467 ( -1.226 0.264 -9.430) 9.513 2.262 ( 13.041 2.634 -6.662) 14.879 2.909 ( 0.318 -3.597 3.294) 4.888 3.460 ( -7.957 -2.251 -9.298) 12.443 3.992 ( -0.861 14.118 -8.082) 16.290 5.095 ( 6.747 0.220 8.570) 10.909 5.538 ( -3.194 -2.509 -6.159) 7.378 5.804 ( 8.468 3.201 -9.952) 13.453 6.087 ( 1.298 0.522 51.218) 51.238 7.649 ( 0.086 0.431 -28.662) 28.665 7.780 ( -2.096 -0.986 -28.382) 28.476 13.377 ( -0.012 0.140 26.051) 26.051 13.401 ( 0.069 -0.053 24.814) 24.814 17.345 ( -0.258 -0.260 28.087) 28.089 55.019 ( -2.766 -2.336 -1.504) 3.921======================= Grid point 561 (109/182) =======================q-point: ( 0.38 0.08 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.415 ( -4.979 0.596 -12.607) 13.568 2.375 ( 1.268 -4.449 2.045) 5.058 2.887 ( -2.110 -0.793 -4.455) 4.993 3.396 ( 2.355 1.790 -11.745) 12.112 4.136 ( 1.393 13.199 -5.361) 14.314 5.196 ( 4.754 -0.212 13.738) 14.539 5.452 ( -3.466 -2.486 -6.433) 7.719 5.900 ( 1.955 -1.697 6.262) 6.777 6.147 ( 2.913 1.741 33.802) 33.972 7.652 ( 0.023 0.044 -28.785) 28.785 7.734 ( -1.280 -0.944 -30.100) 30.142 13.379 ( 0.049 0.162 25.964) 25.964 13.401 ( -0.050 -0.117 24.781) 24.782 17.339 ( -0.147 -0.164 28.471) 28.472 54.964 ( -1.492 -1.226 -2.399) 3.080======================= Grid point 562 (110/182) =======================q-point: ( 0.46 0.08 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.315 ( -7.650 1.543 -13.220) 15.352 2.271 ( -6.086 -5.182 3.937) 8.910 2.814 ( -4.031 -1.028 -4.504) 6.131 3.536 ( 8.598 2.915 -13.733) 16.462 4.291 ( 1.871 11.588 -4.753) 12.664 5.228 ( 0.898 -5.238 7.680) 9.340 5.398 ( -1.667 2.296 0.941) 2.989 5.870 ( -1.656 -4.134 8.136) 9.275 6.163 ( -1.961 -0.922 32.354) 32.426 7.652 ( -0.062 0.068 -28.466) 28.466 7.739 ( 2.380 0.413 -31.544) 31.636 13.382 ( 0.076 0.159 25.874) 25.875 13.398 ( -0.082 -0.120 24.852) 24.852 17.337 ( 0.006 -0.059 28.612) 28.612 54.945 ( 0.112 -0.168 -2.708) 2.716======================= Grid point 564 (111/182) =======================q-point: (-0.46 0.08 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.189 ( -9.584 3.564 -11.510) 15.396 2.104 ( -7.659 -2.988 0.672) 8.248 2.755 ( -1.519 -0.597 -1.818) 2.443 3.696 ( 7.037 0.780 -12.255) 14.153 4.420 ( 0.431 9.551 -7.263) 12.006 5.135 ( -1.519 -10.564 1.461) 10.773 5.415 ( -2.989 5.988 6.359) 9.232 5.765 ( -4.238 -5.520 -6.547) 9.554 6.095 ( -3.332 -1.012 47.248) 47.377 7.652 ( 0.001 0.075 -28.044) 28.044 7.809 ( 4.119 0.799 -31.140) 31.422 13.384 ( 0.046 0.104 25.819) 25.820 13.396 ( -0.063 -0.078 24.964) 24.964 17.338 ( 0.178 0.040 28.494) 28.494 54.965 ( 1.828 0.681 -2.404) 3.096======================= Grid point 565 (112/182) =======================q-point: (-0.38 0.08 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.063 ( -10.888 6.858 -7.949) 15.125 1.962 ( -6.350 -1.279 -3.612) 7.416 2.757 ( 1.763 0.778 1.479) 2.430 3.786 ( 4.064 -1.670 -8.808) 9.843 4.478 ( -3.253 5.794 -14.349) 15.813 4.974 ( -2.659 -14.082 2.171) 14.494 5.376 ( -8.878 7.447 -1.569) 11.694 5.672 ( -0.502 -2.917 -7.161) 7.749 6.053 ( -0.922 -0.005 55.379) 55.387 7.653 ( -0.000 0.116 -27.758) 27.759 7.869 ( 2.126 -0.451 -30.031) 30.110 13.385 ( -0.019 -0.019 25.831) 25.831 13.394 ( -0.079 0.000 25.099) 25.099 17.344 ( 0.338 0.115 28.120) 28.122 55.020 ( 3.414 1.216 -1.512) 3.927======================= Grid point 566 (113/182) =======================q-point: (-0.31 0.08 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.958 ( -11.105 10.823 -2.825) 15.762 1.843 ( -6.472 -1.641 -6.022) 8.991 2.835 ( 5.197 2.702 5.099) 7.766 3.811 ( 1.728 -2.855 -5.415) 6.361 4.400 ( -6.609 -4.254 -21.669) 23.050 4.793 ( -5.190 -6.843 -4.330) 9.619 5.312 ( -6.096 7.518 -1.134) 9.745 5.665 ( 1.011 -1.194 -2.651) 3.078 6.058 ( 0.892 0.637 56.034) 56.045 7.651 ( -0.345 -0.045 -27.714) 27.716 7.863 ( -1.514 -1.832 -29.155) 29.252 13.383 ( -0.059 -0.146 25.913) 25.914 13.393 ( -0.184 0.076 25.278) 25.279 17.352 ( 0.450 0.143 27.525) 27.529 55.103 ( 4.531 1.328 -0.140) 4.723======================= Grid point 567 (114/182) =======================q-point: (-0.23 0.08 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.905 ( -9.278 14.328 2.892) 17.313 1.677 ( -10.044 -4.027 -3.895) 11.501 2.986 ( 7.903 4.287 8.697) 12.509 3.799 ( 0.183 -2.716 -5.890) 6.489 4.212 ( -4.073 -11.611 -23.990) 26.962 4.660 ( -8.365 2.801 -14.133) 16.660 5.319 ( -1.045 5.597 4.179) 7.063 5.662 ( -0.275 -1.185 -1.271) 1.759 6.090 ( 1.704 0.896 55.103) 55.137 7.638 ( -0.869 -0.619 -27.909) 27.929 7.790 ( -4.429 -1.801 -28.552) 28.949 13.381 ( -0.064 -0.199 26.042) 26.043 13.389 ( -0.306 0.121 25.526) 25.528 17.361 ( 0.478 0.110 26.800) 26.805 55.196 ( 4.796 0.922 1.457) 5.096======================= Grid point 572 (115/182) =======================q-point: ( 0.15 0.15 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.233 ( 16.923 0.789 -0.964) 16.969 1.830 ( 6.007 8.329 -8.644) 13.423 2.899 ( -0.040 -7.453 6.893) 10.152 3.733 ( -5.714 -0.662 -6.538) 8.708 4.185 ( -8.421 14.939 -15.826) 23.335 4.814 ( 7.620 0.503 -6.365) 9.941 5.461 ( 9.773 2.752 -3.949) 10.894 5.637 ( -2.132 -0.644 -2.910) 3.664 6.072 ( 0.098 -1.389 55.299) 55.316 7.648 ( 0.040 0.833 -28.214) 28.226 7.826 ( -0.599 2.128 -28.349) 28.435 13.380 ( -0.123 0.167 26.017) 26.018 13.395 ( 0.249 0.079 25.196) 25.197 17.354 ( -0.214 -0.427 27.412) 27.417 55.116 ( -2.411 -4.146 0.101) 4.797======================= Grid point 573 (116/182) =======================q-point: ( 0.23 0.15 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.442 ( 6.163 1.022 -3.653) 7.237 2.059 ( 12.067 3.738 -8.742) 15.363 2.849 ( 1.558 -4.164 2.902) 5.309 3.593 ( -8.786 -1.379 -8.683) 12.430 4.225 ( -6.210 18.003 -8.442) 20.831 4.948 ( 8.887 -1.819 3.340) 9.667 5.570 ( -3.150 -1.886 -7.089) 7.983 5.676 ( 9.627 2.943 -7.086) 12.311 6.071 ( 0.898 0.029 54.071) 54.078 7.654 ( -0.069 0.315 -28.748) 28.750 7.810 ( -2.204 -0.371 -28.657) 28.744 13.380 ( -0.085 0.190 25.968) 25.969 13.399 ( 0.151 -0.057 24.972) 24.973 17.346 ( -0.214 -0.345 27.984) 27.987 55.037 ( -2.373 -3.129 -1.195) 4.105======================= Grid point 574 (117/182) =======================q-point: ( 0.31 0.15 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.495 ( -1.395 2.869 -6.571) 7.304 2.240 ( 7.693 -4.389 -0.110) 8.857 2.885 ( 3.264 1.615 -5.459) 6.562 3.439 ( -6.328 -0.471 -10.453) 12.228 4.319 ( -3.849 17.639 -3.770) 18.444 5.081 ( 7.979 -1.384 9.684) 12.624 5.484 ( -3.613 -2.766 -6.805) 8.187 5.819 ( 5.166 -1.634 -0.189) 5.421 6.115 ( 2.810 2.078 43.107) 43.249 7.652 ( -0.124 -0.115 -29.490) 29.491 7.755 ( -2.476 -1.442 -29.825) 29.962 13.381 ( -0.028 0.213 25.893) 25.894 13.399 ( 0.034 -0.144 24.896) 24.896 17.340 ( -0.153 -0.242 28.410) 28.412 54.976 ( -1.663 -1.894 -2.159) 3.319======================= Grid point 575 (118/182) =======================q-point: ( 0.38 0.15 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.469 ( -5.856 5.013 -7.344) 10.647 2.246 ( 1.346 -7.884 5.840) 9.903 2.910 ( -4.692 3.232 -9.134) 10.765 3.427 ( 5.090 0.700 -12.920) 13.904 4.436 ( -2.122 15.845 -1.137) 16.027 5.163 ( 2.389 -3.021 8.102) 8.971 5.420 ( -0.415 -0.590 -2.219) 2.333 5.831 ( 0.718 -5.052 8.375) 9.808 6.171 ( 0.795 0.623 33.338) 33.354 7.652 ( 0.193 0.035 -29.946) 29.947 7.716 ( -0.158 -0.950 -31.327) 31.342 13.383 ( 0.017 0.216 25.806) 25.806 13.398 ( -0.034 -0.164 24.929) 24.930 17.336 ( -0.041 -0.134 28.639) 28.640 54.944 ( -0.505 -0.763 -2.660) 2.813======================= Grid point 576 (119/182) =======================q-point: (-0.54 0.15 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.402 ( -8.472 6.928 -5.937) 12.451 2.164 ( -2.568 -5.430 3.902) 7.163 2.826 ( -6.526 2.360 -7.199) 9.999 3.561 ( 8.359 -0.647 -13.265) 15.693 4.554 ( -1.681 14.033 -0.738) 14.153 5.084 ( -3.784 -8.494 0.846) 9.337 5.465 ( 2.465 3.544 5.874) 7.290 5.760 ( -2.040 -6.168 1.117) 6.591 6.146 ( -3.031 -0.554 38.984) 39.105 7.653 ( -0.076 -0.025 -29.255) 29.255 7.743 ( 3.538 -0.065 -32.016) 32.211 13.385 ( 0.007 0.160 25.741) 25.742 13.396 ( -0.026 -0.116 25.005) 25.006 17.336 ( 0.107 -0.035 28.647) 28.647 54.944 ( 0.929 0.058 -2.661) 2.820======================= Grid point 577 (120/182) =======================q-point: (-0.46 0.15 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.326 ( -9.327 8.977 -4.010) 13.552 2.062 ( -5.263 -1.003 -2.184) 5.785 2.766 ( -2.367 1.799 -2.855) 4.122 3.669 ( 6.322 -3.398 -11.174) 13.280 4.638 ( -4.818 11.297 -6.320) 13.813 4.895 ( -4.269 -12.869 3.062) 13.900 5.536 ( -0.064 5.353 5.449) 7.639 5.656 ( -3.191 -4.163 -10.648) 11.870 6.086 ( -2.910 0.022 49.747) 49.832 7.653 ( 0.122 0.042 -28.696) 28.697 7.810 ( 3.856 -0.673 -30.850) 31.097 13.386 ( -0.062 -0.011 25.752) 25.752 13.395 ( 0.011 0.027 25.067) 25.067 17.339 ( 0.265 0.037 28.427) 28.429 54.977 ( 2.483 0.479 -2.163) 3.328======================= Grid point 578 (121/182) =======================q-point: (-0.38 0.15 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.265 ( -9.425 11.542 -2.581) 15.123 1.961 ( -7.140 1.634 -7.536) 10.509 2.788 ( 2.575 2.403 2.223) 4.165 3.717 ( 4.423 -5.135 -8.310) 10.723 4.497 ( -11.578 -9.122 -13.764) 20.167 4.804 ( -0.645 2.151 3.642) 4.279 5.528 ( -8.246 7.512 -6.293) 12.807 5.617 ( 2.472 -2.447 -4.755) 5.892 6.058 ( -0.539 0.501 55.323) 55.328 7.655 ( -0.052 0.040 -28.300) 28.300 7.846 ( 1.462 -1.720 -29.415) 29.501 13.383 ( -0.094 -0.153 25.859) 25.860 13.396 ( -0.053 0.136 25.109) 25.109 17.346 ( 0.400 0.062 27.997) 28.000 55.037 ( 3.900 0.464 -1.198) 4.106======================= Grid point 586 (122/182) =======================q-point: ( 0.23 0.23 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.481 ( 7.280 2.934 -1.309) 7.958 2.090 ( 5.291 -0.143 -3.481) 6.335 2.823 ( 4.973 1.571 -4.197) 6.694 3.567 ( -8.496 -1.709 -10.471) 13.592 4.589 ( -6.053 17.647 -4.067) 19.094 4.894 ( 10.343 -3.313 5.357) 12.110 5.533 ( -4.664 -1.708 -5.438) 7.365 5.701 ( 6.869 -0.408 -2.461) 7.308 6.094 ( 2.096 2.133 48.342) 48.435 7.653 ( -0.170 -0.210 -29.383) 29.384 7.786 ( -2.900 -1.985 -30.285) 30.488 13.384 ( -0.054 0.195 25.784) 25.785 13.397 ( 0.079 -0.129 25.038) 25.038 17.340 ( -0.136 -0.273 28.393) 28.395 54.982 ( -1.366 -2.346 -2.057) 3.406======================= Grid point 587 (123/182) =======================q-point: ( 0.31 0.23 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.589 ( -0.000 6.520 -1.194) 6.628 2.115 ( 2.729 -7.544 4.013) 8.971 2.968 ( 4.790 6.309 -10.605) 13.237 3.416 ( -5.147 -2.372 -11.954) 13.229 4.652 ( -4.664 14.349 2.553) 15.302 5.057 ( 8.715 -0.007 5.576) 10.346 5.433 ( -3.751 -2.463 -4.601) 6.427 5.752 ( 2.419 -4.493 5.996) 7.874 6.156 ( 1.995 1.783 37.911) 38.005 7.649 ( 0.021 -0.031 -30.795) 30.795 7.721 ( -1.909 -1.930 -31.371) 31.488 13.385 ( -0.017 0.220 25.690) 25.691 13.396 ( 0.015 -0.176 25.064) 25.064 17.336 ( -0.073 -0.166 28.652) 28.653 54.946 ( -0.744 -1.165 -2.586) 2.932======================= Grid point 588 (124/182) =======================q-point: ( 0.38 0.23 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.610 ( -6.317 8.574 -0.467) 10.660 2.077 ( 3.366 -8.566 5.931) 10.949 3.009 ( -7.813 6.207 -11.310) 15.083 3.406 ( 6.836 -2.977 -13.214) 15.172 4.722 ( -1.985 11.220 6.162) 12.953 5.106 ( -4.346 -1.306 -0.339) 4.550 5.411 ( 4.418 -1.229 1.965) 4.989 5.719 ( 0.030 -5.012 5.543) 7.473 6.178 ( -0.762 0.233 36.200) 36.209 7.654 ( 0.030 0.122 -31.054) 31.054 7.696 ( 1.155 -0.964 -32.288) 32.323 13.387 ( -0.024 0.190 25.609) 25.610 13.394 ( 0.007 -0.155 25.129) 25.130 17.334 ( 0.034 -0.071 28.743) 28.744 54.933 ( 0.195 -0.331 -2.761) 2.788======================= Grid point 590 (125/182) =======================q-point: (-0.54 0.23 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.553 ( -8.229 6.488 0.381) 10.485 2.074 ( 2.336 -2.396 2.339) 4.082 2.900 ( -9.052 4.475 -9.275) 13.711 3.508 ( 7.614 -4.421 -12.438) 15.239 4.800 ( 0.133 5.615 9.724) 11.230 4.922 ( -11.968 -3.350 -5.851) 13.736 5.491 ( 4.842 -2.116 0.813) 5.347 5.687 ( -0.472 0.644 1.805) 1.974 6.144 ( -3.054 0.311 40.705) 40.820 7.651 ( 0.006 -0.150 -30.251) 30.251 7.736 ( 3.550 -0.623 -31.900) 32.103 13.387 ( -0.115 -0.012 25.634) 25.634 13.394 ( 0.085 0.026 25.126) 25.126 17.336 ( 0.169 -0.004 28.656) 28.657 54.946 ( 1.387 0.053 -2.587) 2.936======================= Grid point 601 (126/182) =======================q-point: ( 0.31 0.31 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.742 ( 4.849 7.819 3.118) 9.714 1.958 ( -3.894 -7.437 4.864) 9.702 3.117 ( 6.840 7.856 -12.402) 16.196 3.330 ( -6.013 -6.055 -12.886) 15.456 4.816 ( -0.478 1.972 10.209) 10.409 5.142 ( 7.298 8.120 -1.295) 10.995 5.359 ( -5.280 -5.620 -0.399) 7.721 5.677 ( -0.144 -1.965 5.357) 5.708 6.182 ( 0.599 0.747 36.794) 36.806 7.655 ( 0.309 0.621 -31.837) 31.844 7.683 ( -1.105 -1.668 -32.319) 32.381 13.389 ( 0.047 0.159 25.483) 25.484 13.393 ( -0.040 -0.145 25.256) 25.256 17.333 ( -0.031 -0.057 28.777) 28.777 54.930 ( -0.223 -0.385 -2.780) 2.816======================= Grid point 724 (127/182) =======================q-point: ( 0.00 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.164 ( 0.000 0.000 7.139) 7.139 1.164 ( 0.000 0.000 7.139) 7.139 3.385 ( 0.000 0.000 -22.081) 22.081 3.385 ( 0.000 -0.000 -22.081) 22.081 3.683 ( -0.000 0.000 15.877) 15.877 4.247 ( 0.000 0.000 -9.112) 9.112 5.540 ( -0.000 0.000 1.297) 1.297 5.540 ( 0.000 -0.000 1.297) 1.297 6.972 ( -0.000 -0.000 28.479) 28.479 7.200 ( 0.000 0.000 -12.916) 12.916 7.200 ( 0.000 -0.000 -12.916) 12.916 13.755 ( 0.000 0.000 13.114) 13.114 13.755 ( 0.000 -0.000 13.114) 13.114 17.800 ( -0.000 0.000 16.829) 16.829 55.419 ( 0.000 0.000 2.475) 2.475======================= Grid point 725 (128/182) =======================q-point: ( 0.08 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.124 ( 2.338 1.350 8.246) 8.677 1.265 ( 3.396 1.961 1.311) 4.135 3.333 ( -0.440 -0.254 -17.251) 17.258 3.480 ( 3.570 2.061 -15.697) 16.229 3.661 ( -2.104 -1.215 7.873) 8.239 4.260 ( 1.958 1.130 -9.680) 9.940 5.505 ( -0.989 -0.571 3.255) 3.450 5.573 ( 0.828 0.478 -1.001) 1.384 6.959 ( -0.964 -0.557 28.167) 28.189 7.199 ( 0.313 0.181 -12.565) 12.570 7.253 ( 3.734 2.156 -12.584) 13.302 13.754 ( -0.029 -0.017 13.129) 13.129 13.755 ( 0.052 0.030 13.010) 13.010 17.800 ( 0.047 0.027 16.936) 16.936 55.386 ( -2.846 -1.643 2.189) 3.948======================= Grid point 726 (129/182) =======================q-point: ( 0.15 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.279 ( 10.784 6.226 2.803) 12.764 1.313 ( 0.659 0.380 -5.712) 5.763 3.368 ( 3.450 1.992 -11.129) 11.820 3.482 ( -4.497 -2.596 11.592) 12.701 3.608 ( -1.992 -1.150 -16.393) 16.554 4.377 ( 8.720 5.034 -11.906) 15.593 5.500 ( 0.653 0.377 3.858) 3.931 5.576 ( -0.628 -0.362 -3.003) 3.089 6.934 ( -1.187 -0.685 28.245) 28.278 7.213 ( 0.850 0.491 -12.348) 12.387 7.350 ( 4.157 2.400 -11.968) 12.894 13.753 ( -0.039 -0.023 13.130) 13.130 13.757 ( 0.050 0.029 12.779) 12.779 17.802 ( 0.079 0.046 17.222) 17.222 55.295 ( -4.838 -2.793 1.423) 5.765======================= Grid point 727 (130/182) =======================q-point: ( 0.23 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.295 ( -2.076 -1.198 -12.011) 12.248 1.590 ( 15.415 8.900 -4.005) 18.245 3.319 ( -8.491 -4.903 8.419) 12.924 3.486 ( 6.602 3.812 -5.747) 9.547 3.534 ( -4.788 -2.764 -9.796) 11.249 4.653 ( 14.480 8.360 -11.792) 20.460 5.535 ( 2.328 1.344 2.572) 3.720 5.542 ( -2.252 -1.300 -4.585) 5.271 6.907 ( -1.058 -0.611 28.438) 28.464 7.235 ( 0.948 0.547 -12.288) 12.337 7.425 ( 2.059 1.189 -11.297) 11.544 13.752 ( -0.036 -0.021 13.126) 13.126 13.757 ( 0.003 0.002 12.498) 12.498 17.804 ( 0.082 0.048 17.607) 17.607 55.173 ( -5.489 -3.169 0.409) 6.352======================= Grid point 728 (131/182) =======================q-point: ( 0.31 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.223 ( -4.039 -2.332 -16.307) 16.961 1.955 ( 15.440 8.914 -8.593) 19.791 3.121 ( -8.319 -4.803 1.961) 9.804 3.397 ( -6.608 -3.815 -2.238) 7.952 3.660 ( 8.260 4.769 -2.517) 9.864 5.004 ( 15.033 8.679 -6.435) 18.513 5.473 ( -3.677 -2.123 -5.735) 7.135 5.607 ( 3.918 2.262 -1.210) 4.683 6.887 ( -0.667 -0.385 28.431) 28.442 7.254 ( 0.683 0.394 -12.284) 12.310 7.435 ( -1.247 -0.720 -10.903) 10.998 13.752 ( -0.012 -0.007 13.112) 13.112 13.757 ( -0.066 -0.038 12.259) 12.259 17.805 ( 0.060 0.035 17.997) 17.997 55.052 ( -4.819 -2.782 -0.586) 5.596======================= Grid point 729 (132/182) =======================q-point: ( 0.38 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.117 ( -5.051 -2.916 -18.272) 19.180 2.258 ( 9.711 5.607 -9.005) 14.382 2.950 ( -6.256 -3.612 -0.842) 7.272 3.261 ( -4.228 -2.441 -0.612) 4.920 3.853 ( 8.216 4.743 -1.746) 9.646 5.302 ( 10.064 5.810 2.650) 11.919 5.378 ( -4.429 -2.557 -6.253) 8.078 5.715 ( 5.196 3.000 -7.192) 9.366 6.878 ( -0.110 -0.064 28.129) 28.129 7.266 ( 0.342 0.197 -12.242) 12.249 7.376 ( -3.382 -1.952 -11.409) 12.058 13.752 ( 0.027 0.015 13.073) 13.073 13.755 ( -0.105 -0.061 12.122) 12.123 17.806 ( 0.028 0.016 18.313) 18.313 54.958 ( -3.208 -1.852 -1.348) 3.942======================= Grid point 730 (133/182) =======================q-point: ( 0.46 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.998 ( -5.126 -2.959 -17.750) 18.711 2.351 ( -1.842 -1.064 -3.338) 3.959 2.836 ( -3.768 -2.175 0.424) 4.371 3.252 ( 3.809 2.199 -6.935) 8.212 4.024 ( 6.273 3.622 -3.547) 8.066 5.279 ( -3.901 -2.252 -5.470) 7.086 5.462 ( 4.270 2.466 7.831) 9.254 5.801 ( 0.769 0.444 -8.727) 8.772 6.879 ( 0.065 0.038 27.839) 27.839 7.271 ( 0.150 0.086 -12.174) 12.176 7.314 ( -1.157 -0.668 -13.224) 13.291 13.752 ( -0.083 -0.048 12.098) 12.098 13.753 ( 0.059 0.034 13.004) 13.004 17.807 ( -0.001 -0.000 18.494) 18.494 54.908 ( -1.109 -0.640 -1.757) 2.175======================= Grid point 731 (134/182) =======================q-point: (-0.46 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.888 ( -4.197 -2.423 -14.384) 15.179 2.221 ( -8.062 -4.655 2.137) 9.552 2.775 ( -1.363 -0.787 1.370) 2.086 3.398 ( 7.586 4.380 -11.451) 14.418 4.126 ( 2.243 1.295 -8.175) 8.575 5.212 ( -1.627 -0.939 -2.533) 3.154 5.507 ( -1.173 -0.677 7.798) 7.915 5.720 ( -6.632 -3.829 -7.178) 10.496 6.875 ( -0.310 -0.179 28.090) 28.093 7.274 ( 0.100 0.057 -12.189) 12.189 7.344 ( 3.450 1.992 -14.588) 15.122 13.751 ( -0.013 -0.008 12.163) 12.163 13.754 ( 0.066 0.038 12.925) 12.925 17.806 ( -0.021 -0.012 18.509) 18.509 54.908 ( 1.124 0.649 -1.766) 2.192======================= Grid point 732 (135/182) =======================q-point: (-0.38 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.812 ( -2.233 -1.289 -8.075) 8.477 2.020 ( -8.894 -5.135 2.252) 10.514 2.784 ( 2.260 1.305 3.118) 4.066 3.563 ( 6.377 3.682 -11.463) 13.624 4.120 ( -2.666 -1.540 -14.413) 14.738 5.210 ( 1.391 0.803 1.707) 2.344 5.307 ( -15.372 -8.875 0.250) 17.752 5.634 ( -0.590 -0.341 -1.349) 1.511 6.871 ( 0.048 0.028 28.682) 28.682 7.275 ( 0.002 0.001 -12.384) 12.384 7.435 ( 3.577 2.065 -14.306) 14.890 13.752 ( 0.050 0.029 12.291) 12.291 13.756 ( 0.044 0.026 12.871) 12.871 17.806 ( -0.038 -0.022 18.348) 18.348 54.959 ( 3.214 1.856 -1.368) 3.956======================= Grid point 733 (136/182) =======================q-point: (-0.31 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.790 ( 0.406 0.234 -0.096) 0.478 1.825 ( -7.945 -4.587 -1.807) 9.351 2.880 ( 5.930 3.424 6.215) 9.248 3.682 ( 3.850 2.223 -9.440) 10.435 4.015 ( -6.164 -3.559 -19.630) 20.880 4.906 ( -18.054 -10.423 -3.288) 21.104 5.266 ( 3.147 1.817 4.727) 5.962 5.633 ( 0.078 0.045 -1.195) 1.198 6.879 ( 0.638 0.369 29.070) 29.079 7.272 ( -0.291 -0.168 -12.743) 12.748 7.482 ( 0.275 0.159 -13.414) 13.418 13.753 ( 0.064 0.037 12.467) 12.467 13.756 ( 0.010 0.006 12.868) 12.868 17.805 ( -0.056 -0.032 18.036) 18.036 55.053 ( 4.816 2.781 -0.608) 5.594======================= Grid point 734 (137/182) =======================q-point: (-0.23 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.830 ( 2.920 1.686 6.799) 7.590 1.654 ( -7.014 -4.050 -5.852) 9.992 3.041 ( 7.525 4.344 8.161) 11.920 3.737 ( 0.775 0.447 -6.343) 6.405 3.852 ( -7.696 -4.443 -22.993) 24.650 4.526 ( -13.874 -8.010 -6.142) 17.158 5.344 ( 3.468 2.002 5.736) 6.995 5.631 ( -0.333 -0.192 -2.267) 2.299 6.900 ( 1.111 0.642 28.976) 29.005 7.261 ( -0.720 -0.416 -13.118) 13.144 7.445 ( -3.315 -1.914 -12.474) 13.048 13.754 ( 0.034 0.020 12.679) 12.679 13.756 ( -0.018 -0.010 12.919) 12.919 17.803 ( -0.069 -0.040 17.633) 17.634 55.173 ( 5.480 3.164 0.394) 6.341======================= Grid point 735 (138/182) =======================q-point: (-0.15 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.919 ( 4.696 2.711 10.450) 11.773 1.493 ( -7.164 -4.136 -5.341) 9.847 3.201 ( 5.871 3.390 3.809) 7.776 3.672 ( -7.696 -4.443 -24.684) 26.235 3.719 ( -1.927 -1.113 -0.860) 2.386 4.303 ( -5.346 -3.086 -8.637) 10.616 5.421 ( 3.148 1.818 5.170) 6.320 5.616 ( -1.004 -0.579 -2.378) 2.645 6.929 ( 1.329 0.768 28.461) 28.502 7.240 ( -1.024 -0.591 -13.316) 13.369 7.345 ( -4.977 -2.874 -11.803) 13.128 13.755 ( -0.001 -0.001 12.899) 12.899 13.756 ( -0.027 -0.015 12.999) 12.999 17.801 ( -0.068 -0.039 17.233) 17.233 55.295 ( 4.831 2.789 1.417) 5.756======================= Grid point 736 (139/182) =======================q-point: (-0.08 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 462Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.039 ( 5.507 3.180 10.420) 12.207 1.320 ( -7.636 -4.409 0.548) 8.834 3.304 ( 3.434 1.983 -10.997) 11.690 3.507 ( -6.427 -3.710 -24.530) 25.628 3.684 ( -0.600 -0.346 9.762) 9.787 4.248 ( -0.449 -0.259 -9.269) 9.283 5.488 ( 2.626 1.516 3.525) 4.649 5.584 ( -1.739 -1.004 -1.000) 2.243 6.958 ( 1.105 0.638 28.129) 28.158 7.217 ( -0.939 -0.542 -13.230) 13.274 7.240 ( -3.588 -2.071 -11.969) 12.666 13.754 ( -0.006 -0.004 13.066) 13.066 13.755 ( -0.023 -0.013 13.071) 13.071 17.800 ( -0.044 -0.025 16.937) 16.937 55.386 ( 2.843 1.642 2.188) 3.946======================= Grid point 738 (140/182) =======================q-point: ( 0.08 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.064 ( 9.449 -4.552 7.469) 12.876 1.401 ( -0.771 8.549 -3.932) 9.441 3.274 ( 1.784 -5.504 -2.524) 6.313 3.590 ( -0.294 8.188 -16.493) 18.416 3.658 ( -4.040 1.092 -1.454) 4.430 4.300 ( 4.710 3.431 -10.286) 11.822 5.469 ( 1.384 -2.584 4.311) 5.214 5.595 ( -0.862 1.165 -2.320) 2.735 6.939 ( -0.568 -1.340 28.244) 28.282 7.221 ( -0.379 1.546 -12.817) 12.916 7.319 ( 2.958 4.318 -11.974) 13.068 13.754 ( -0.049 0.005 13.072) 13.072 13.756 ( 0.056 0.027 12.904) 12.904 17.801 ( 0.045 0.065 17.135) 17.136 55.324 ( -2.554 -4.416 1.662) 5.366======================= Grid point 739 (141/182) =======================q-point: ( 0.15 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.226 ( 10.119 -2.724 -2.252) 10.718 1.494 ( 3.780 9.095 -6.497) 11.799 3.233 ( 1.647 -10.111 5.628) 11.688 3.577 ( -5.861 0.696 -9.718) 11.370 3.653 ( -3.337 11.758 -7.422) 14.300 4.495 ( 11.652 6.699 -11.884) 17.941 5.488 ( 3.067 -1.387 3.638) 4.956 5.575 ( -2.107 0.113 -3.639) 4.206 6.915 ( -0.745 -1.107 28.503) 28.534 7.235 ( 0.170 1.347 -12.617) 12.689 7.405 ( 2.331 2.858 -11.626) 12.197 13.753 ( -0.054 0.001 13.072) 13.072 13.757 ( 0.036 0.006 12.650) 12.650 17.803 ( 0.068 0.064 17.470) 17.470 55.218 ( -4.099 -4.703 0.779) 6.287======================= Grid point 740 (142/182) =======================q-point: ( 0.23 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.279 ( -1.581 0.539 -11.566) 11.686 1.759 ( 15.284 7.527 -7.182) 18.489 3.121 ( -1.839 -11.070 5.457) 12.478 3.464 ( -6.312 -2.504 -8.057) 10.537 3.744 ( -2.194 16.458 -2.768) 16.833 4.808 ( 15.735 6.902 -9.244) 19.510 5.500 ( -1.710 -2.938 -3.565) 4.926 5.568 ( 2.577 2.114 -0.275) 3.344 6.893 ( -0.632 -0.718 28.575) 28.591 7.250 ( 0.331 0.762 -12.560) 12.587 7.442 ( -0.064 0.288 -11.206) 11.210 13.752 ( -0.041 0.007 13.059) 13.059 13.757 ( -0.023 -0.026 12.404) 12.404 17.805 ( 0.065 0.046 17.854) 17.854 55.098 ( -4.361 -4.121 -0.207) 6.003======================= Grid point 741 (143/182) =======================q-point: ( 0.31 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.225 ( -6.147 2.983 -14.605) 16.124 2.100 ( 14.928 5.679 -8.822) 18.246 2.973 ( -3.435 -8.487 1.036) 9.214 3.321 ( -6.197 -3.066 -2.978) 7.528 3.895 ( 0.175 16.465 -1.419) 16.527 5.139 ( 14.632 4.750 -2.104) 15.527 5.414 ( -3.678 -3.925 -5.761) 7.882 5.662 ( 4.531 3.190 -3.892) 6.772 6.880 ( -0.280 -0.232 28.346) 28.348 7.260 ( 0.317 -0.007 -12.512) 12.516 7.408 ( -2.628 -2.080 -11.314) 11.800 13.752 ( -0.007 0.022 13.020) 13.020 13.756 ( -0.086 -0.043 12.243) 12.244 17.806 ( 0.043 0.021 18.201) 18.201 54.994 ( -3.503 -2.932 -1.057) 4.689======================= Grid point 742 (144/182) =======================q-point: ( 0.38 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.139 ( -8.385 5.489 -14.775) 17.854 2.330 ( 5.720 1.740 -5.767) 8.307 2.846 ( -2.734 -5.857 -1.153) 6.566 3.230 ( -0.718 -0.624 -3.962) 4.074 4.061 ( 0.530 14.901 -1.771) 15.015 5.303 ( -3.230 -4.872 -4.218) 7.208 5.383 ( 8.496 2.776 3.635) 9.649 5.765 ( 3.624 1.296 -7.854) 8.747 6.879 ( 0.087 0.199 27.888) 27.889 7.262 ( 0.426 -0.664 -12.427) 12.452 7.331 ( -2.628 -2.427 -12.575) 13.074 13.752 ( 0.023 0.024 12.844) 12.844 13.754 ( -0.098 -0.014 12.297) 12.298 17.806 ( 0.016 -0.002 18.445) 18.445 54.924 ( -1.898 -1.513 -1.617) 2.917======================= Grid point 743 (145/182) =======================q-point: ( 0.46 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.051 ( -9.554 8.244 -12.738) 17.930 2.313 ( -5.896 -2.689 0.575) 6.506 2.767 ( -0.772 -3.765 -0.411) 3.866 3.301 ( 6.859 2.144 -9.799) 12.151 4.193 ( -1.656 12.549 -4.620) 13.475 5.205 ( -1.776 -5.100 -3.145) 6.249 5.507 ( 2.971 2.368 6.785) 7.777 5.763 ( -2.964 -4.493 -7.571) 9.289 6.880 ( -0.273 0.095 27.814) 27.816 7.267 ( 0.681 -0.416 -12.355) 12.381 7.302 ( 1.733 -0.578 -14.465) 14.580 13.752 ( -0.057 -0.008 12.168) 12.168 13.754 ( 0.044 0.060 12.926) 12.926 17.806 ( -0.006 -0.014 18.541) 18.541 54.900 ( 0.112 -0.177 -1.815) 1.827======================= Grid point 745 (146/182) =======================q-point: (-0.46 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.979 ( -9.623 10.730 -8.800) 16.887 2.132 ( -9.550 -4.538 2.573) 10.882 2.749 ( 1.733 -1.171 1.249) 2.436 3.457 ( 8.166 1.310 -11.840) 14.442 4.238 ( -6.023 9.309 -10.059) 14.971 5.145 ( 0.644 -6.047 1.610) 6.290 5.498 ( -9.021 -0.562 1.426) 9.150 5.630 ( -1.571 -4.180 -3.419) 5.624 6.874 ( -0.331 0.007 28.258) 28.260 7.270 ( 0.356 -0.387 -12.439) 12.450 7.374 ( 5.039 0.910 -14.696) 15.563 13.751 ( 0.008 0.025 12.254) 12.254 13.755 ( 0.045 0.048 12.866) 12.866 17.806 ( -0.025 -0.017 18.468) 18.468 54.924 ( 2.272 0.888 -1.630) 2.934======================= Grid point 746 (147/182) =======================q-point: (-0.38 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.937 ( -8.370 12.258 -3.601) 15.274 1.922 ( -8.950 -4.896 -0.245) 10.204 2.809 ( 5.047 1.529 4.128) 6.697 3.588 ( 6.635 -1.220 -11.196) 13.072 4.172 ( -10.045 5.630 -15.186) 19.058 5.016 ( -7.963 -12.945 2.236) 15.362 5.325 ( -5.977 4.111 -1.578) 7.424 5.619 ( 0.797 -1.022 -0.118) 1.301 6.874 ( 0.270 0.209 28.839) 28.841 7.272 ( 0.140 -0.317 -12.685) 12.689 7.456 ( 3.097 0.140 -13.812) 14.156 13.752 ( 0.055 0.030 12.408) 12.408 13.756 ( 0.020 0.027 12.824) 12.824 17.805 ( -0.046 -0.016 18.234) 18.234 54.994 ( 4.296 1.560 -1.076) 4.695======================= Grid point 747 (148/182) =======================q-point: (-0.31 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.937 ( -5.913 12.525 1.681) 13.952 1.733 ( -7.429 -4.609 -4.941) 10.042 2.948 ( 7.713 3.551 7.091) 11.062 3.659 ( 4.522 -3.755 -10.400) 11.946 4.014 ( -11.788 1.094 -16.620) 20.405 4.690 ( -13.825 -8.721 -4.105) 16.853 5.345 ( 0.497 5.112 3.581) 6.261 5.619 ( 0.599 -1.409 -1.718) 2.301 6.887 ( 0.889 0.389 29.032) 29.048 7.267 ( -0.386 -0.394 -12.982) 12.994 7.470 ( -0.907 -1.080 -12.756) 12.833 13.753 ( 0.054 -0.001 12.637) 12.637 13.757 ( -0.008 0.019 12.801) 12.801 17.804 ( -0.070 -0.014 17.880) 17.880 55.099 ( 5.747 1.703 -0.221) 5.998======================= Grid point 748 (149/182) =======================q-point: (-0.23 0.08 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.982 ( -3.005 11.876 5.630) 13.482 1.567 ( -6.735 -4.532 -7.103) 10.786 3.126 ( 7.548 4.477 7.118) 11.299 3.672 ( 1.932 -4.599 -11.684) 12.704 3.800 ( -10.446 -4.324 -13.082) 17.290 4.425 ( -10.696 -0.807 -8.886) 13.929 5.410 ( 1.367 4.096 4.911) 6.539 5.612 ( 0.265 -1.614 -2.785) 3.230 6.911 ( 1.326 0.421 28.740) 28.773 7.249 ( -0.938 -0.743 -13.113) 13.168 7.410 ( -4.277 -1.214 -11.977) 12.776 13.754 ( 0.029 -0.041 12.900) 12.900 13.756 ( -0.032 0.031 12.811) 12.811 17.803 ( -0.085 -0.008 17.481) 17.482 55.218 ( 6.119 1.186 0.773) 6.281======================= Grid point 753 (150/182) =======================q-point: ( 0.15 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.196 ( 12.272 -0.261 -2.171) 12.465 1.663 ( 3.747 8.222 -7.854) 11.972 3.028 ( -0.499 -9.955 6.793) 12.062 3.565 ( -6.827 -1.207 -10.713) 12.761 3.950 ( -0.242 16.227 -7.508) 17.882 4.644 ( 10.015 8.297 -8.349) 15.454 5.446 ( 3.775 -2.680 1.348) 4.822 5.583 ( -1.704 0.842 -2.251) 2.946 6.893 ( -0.355 -0.961 28.826) 28.844 7.257 ( -0.133 0.775 -12.987) 13.011 7.450 ( -0.072 1.347 -11.884) 11.960 13.753 ( -0.048 -0.006 12.887) 12.888 13.757 ( 0.015 -0.014 12.604) 12.604 17.804 ( 0.050 0.059 17.812) 17.812 55.116 ( -3.049 -5.264 -0.066) 6.084======================= Grid point 754 (151/182) =======================q-point: ( 0.23 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.330 ( 0.785 4.466 -7.165) 8.479 1.893 ( 13.514 6.098 -7.567) 16.645 2.919 ( -1.006 -8.706 3.630) 9.486 3.420 ( -7.759 -2.131 -7.838) 11.233 4.110 ( -2.017 19.582 -3.042) 19.919 4.922 ( 14.206 4.383 -4.253) 15.463 5.428 ( -2.220 -3.956 -4.970) 6.729 5.620 ( 3.611 2.721 -0.990) 4.628 6.881 ( -0.194 -0.420 28.602) 28.606 7.258 ( -0.200 -0.047 -12.989) 12.990 7.429 ( -2.127 -1.759 -11.939) 12.254 13.752 ( -0.024 0.006 12.846) 12.846 13.757 ( -0.039 -0.027 12.460) 12.460 17.805 ( 0.042 0.030 18.145) 18.145 55.016 ( -2.990 -3.934 -0.869) 5.017======================= Grid point 755 (152/182) =======================q-point: ( 0.31 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.347 ( -5.766 9.027 -7.936) 13.331 2.179 ( 12.807 1.926 -5.553) 14.091 2.829 ( -1.322 -4.953 -1.157) 5.255 3.272 ( -5.795 -2.220 -5.407) 8.231 4.267 ( -2.784 20.128 -0.884) 20.339 5.196 ( 13.137 0.746 3.345) 13.577 5.328 ( -3.470 -3.749 -8.011) 9.501 5.714 ( 3.810 1.282 -4.340) 5.915 6.879 ( 0.115 0.169 28.037) 28.038 7.250 ( -0.122 -0.981 -12.983) 13.020 7.353 ( -3.100 -3.281 -12.763) 13.537 13.752 ( 0.008 0.022 12.748) 12.748 13.755 ( -0.083 -0.013 12.436) 12.436 17.806 ( 0.024 0.003 18.411) 18.411 54.940 ( -2.098 -2.340 -1.469) 3.470======================= Grid point 756 (153/182) =======================q-point: ( 0.38 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.326 ( -8.934 12.504 -6.849) 16.825 2.314 ( 3.195 -4.013 0.614) 5.167 2.770 ( -2.758 -0.642 -4.783) 5.559 3.221 ( 2.574 -0.859 -7.402) 7.884 4.408 ( -3.937 19.004 -1.045) 19.436 5.190 ( -3.228 -6.095 -2.634) 7.383 5.429 ( 8.740 1.995 3.017) 9.459 5.741 ( 0.078 -4.068 -6.380) 7.567 6.885 ( 0.032 0.404 27.618) 27.621 7.241 ( 0.840 -1.280 -13.296) 13.384 7.284 ( -1.022 -2.223 -14.175) 14.384 13.753 ( -0.031 0.010 12.369) 12.369 13.754 ( -0.020 0.041 12.755) 12.755 17.806 ( 0.007 -0.012 18.562) 18.562 54.900 ( -0.662 -0.903 -1.784) 2.106======================= Grid point 757 (154/182) =======================q-point: (-0.54 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.291 ( -10.583 14.404 -5.040) 18.571 2.229 ( -5.904 -5.913 2.936) 8.857 2.728 ( -1.232 0.303 -2.672) 2.958 3.321 ( 7.992 -0.415 -10.889) 13.514 4.492 ( -7.581 16.501 -4.660) 18.748 5.084 ( -1.336 -6.757 0.878) 6.943 5.558 ( 3.718 2.079 4.470) 6.174 5.627 ( -5.557 -8.147 -7.587) 12.443 6.883 ( -0.572 0.122 27.716) 27.722 7.255 ( 0.815 -0.841 -12.807) 12.860 7.291 ( 4.197 -0.419 -15.405) 15.972 13.752 ( -0.040 0.024 12.297) 12.297 13.755 ( 0.040 0.048 12.820) 12.820 17.806 ( -0.008 -0.014 18.570) 18.570 54.900 ( 1.123 0.123 -1.789) 2.116======================= Grid point 758 (155/182) =======================q-point: (-0.46 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.249 ( -10.703 14.272 -3.275) 18.138 2.036 ( -9.317 -4.662 -0.027) 10.419 2.748 ( 2.901 1.223 1.035) 3.314 3.446 ( 7.548 -2.430 -11.254) 13.767 4.452 ( -12.721 10.130 -10.124) 19.156 4.992 ( -2.440 -7.668 6.203) 10.160 5.447 ( -5.477 -4.157 -8.861) 11.216 5.607 ( 0.016 1.680 2.877) 3.332 6.875 ( -0.254 0.125 28.275) 28.277 7.260 ( 0.722 -0.620 -12.979) 13.013 7.381 ( 5.298 -0.134 -14.308) 15.258 13.752 ( 0.012 0.028 12.402) 12.402 13.756 ( 0.032 0.025 12.765) 12.765 17.806 ( -0.025 -0.007 18.428) 18.428 54.940 ( 3.083 0.639 -1.479) 3.479======================= Grid point 759 (156/182) =======================q-point: (-0.38 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.211 ( -9.036 12.562 -2.248) 15.636 1.836 ( -9.322 -2.536 -4.783) 10.780 2.853 ( 6.702 2.892 4.471) 8.560 3.526 ( 5.902 -4.597 -10.531) 12.918 4.256 ( -15.116 -0.538 -10.431) 18.374 4.826 ( -9.330 -3.139 -0.053) 9.844 5.399 ( -0.280 2.867 -3.706) 4.694 5.603 ( -0.893 -0.221 0.383) 0.997 6.878 ( 0.427 0.211 28.794) 28.798 7.264 ( 0.255 -0.393 -13.046) 13.054 7.447 ( 2.561 -0.812 -12.934) 13.210 13.753 ( 0.038 0.001 12.609) 12.609 13.757 ( 0.017 0.011 12.684) 12.684 17.805 ( -0.050 0.003 18.158) 18.158 55.017 ( 4.904 0.607 -0.877) 5.018======================= Grid point 767 (157/182) =======================q-point: ( 0.23 0.23 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.443 ( 6.355 6.327 -2.235) 9.242 2.009 ( 7.943 5.526 -4.270) 10.577 2.789 ( 0.520 -3.997 0.391) 4.049 3.368 ( -7.625 -3.292 -9.038) 12.274 4.496 ( 1.656 18.273 -4.266) 18.837 4.978 ( 9.985 0.923 3.468) 10.610 5.371 ( -4.015 -0.748 -8.435) 9.372 5.658 ( 3.702 0.585 -0.412) 3.771 6.878 ( 0.198 0.111 28.196) 28.197 7.249 ( -0.791 -0.727 -13.291) 13.334 7.371 ( -3.103 -3.877 -13.488) 14.373 13.752 ( 0.009 -0.003 12.580) 12.580 13.756 ( -0.037 -0.020 12.617) 12.617 17.806 ( 0.019 0.014 18.405) 18.405 54.947 ( -1.692 -2.918 -1.410) 3.656======================= Grid point 768 (158/182) =======================q-point: ( 0.31 0.23 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.564 ( -2.548 12.100 -1.196) 12.423 2.160 ( 7.185 -3.956 0.281) 8.207 2.804 ( 1.519 2.585 -5.757) 6.491 3.215 ( -4.850 -3.915 -7.837) 10.014 4.669 ( -2.955 19.232 0.502) 19.464 5.151 ( 6.902 -4.134 4.708) 9.322 5.308 ( 1.014 1.280 -7.861) 8.029 5.690 ( 1.066 -3.942 -3.488) 5.371 6.887 ( 0.339 0.539 27.559) 27.566 7.226 ( -0.625 -1.222 -13.736) 13.804 7.284 ( -2.074 -3.412 -14.579) 15.116 13.753 ( 0.023 0.028 12.529) 12.529 13.755 ( -0.055 -0.006 12.620) 12.620 17.806 ( 0.009 -0.005 18.576) 18.576 54.902 ( -0.929 -1.413 -1.740) 2.426======================= Grid point 769 (159/182) =======================q-point: ( 0.38 0.23 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.602 ( -8.321 14.122 -0.459) 16.397 2.176 ( 2.938 -8.925 3.845) 10.153 2.822 ( -5.326 4.928 -7.288) 10.284 3.180 ( 5.650 -3.401 -9.321) 11.418 4.789 ( -4.874 18.268 1.708) 18.984 5.076 ( -5.479 -4.830 -1.623) 7.482 5.452 ( 8.702 -1.142 2.317) 9.077 5.616 ( -1.857 -6.784 -6.883) 9.841 6.893 ( -0.288 0.335 27.475) 27.478 7.221 ( 1.589 -0.586 -14.481) 14.580 7.243 ( 0.358 -1.803 -15.118) 15.229 13.753 ( -0.046 0.030 12.413) 12.413 13.755 ( 0.024 0.014 12.720) 12.720 17.806 ( 0.002 -0.010 18.639) 18.639 54.887 ( 0.216 -0.370 -1.851) 1.900======================= Grid point 771 (160/182) =======================q-point: (-0.54 0.23 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.556 ( -10.574 9.595 -0.197) 14.279 2.109 ( -2.734 -4.047 1.345) 5.066 2.767 ( -3.535 2.843 -4.006) 6.053 3.281 ( 8.100 -3.303 -10.201) 13.438 4.790 ( -14.825 7.988 -5.971) 17.868 4.969 ( -0.164 -0.408 7.717) 7.729 5.425 ( -1.183 -9.203 -7.265) 11.785 5.629 ( 2.183 3.135 -0.487) 3.851 6.885 ( -0.688 0.120 27.596) 27.605 7.235 ( 1.122 -0.915 -13.561) 13.638 7.286 ( 4.855 -0.142 -15.158) 15.917 13.752 ( -0.037 0.026 12.446) 12.446 13.756 ( 0.041 0.002 12.699) 12.699 17.806 ( -0.006 -0.003 18.580) 18.580 54.902 ( 1.692 0.093 -1.743) 2.430======================= Grid point 782 (161/182) =======================q-point: ( 0.31 0.31 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 846Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.798 ( 5.452 10.023 2.376) 11.655 2.040 ( -3.062 -6.892 3.263) 8.217 2.909 ( 5.371 6.789 -8.245) 11.955 3.108 ( -5.481 -6.472 -9.209) 12.519 4.955 ( -1.383 5.230 5.169) 7.482 5.123 ( 10.773 4.926 -0.131) 11.847 5.333 ( -5.396 -0.338 -2.611) 6.004 5.576 ( -1.352 -5.412 -6.055) 8.233 6.897 ( 0.242 0.368 27.456) 27.460 7.210 ( -0.662 -0.173 -14.761) 14.777 7.227 ( -0.746 -1.985 -15.530) 15.674 13.754 ( 0.037 0.043 12.520) 12.520 13.755 ( -0.033 -0.033 12.621) 12.621 17.806 ( -0.000 -0.002 18.664) 18.664 54.884 ( -0.266 -0.460 -1.864) 1.938======================= Grid point 905 (162/182) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 91Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.237 ( 0.000 0.000 -0.000) 0.000 1.237 ( 0.000 -0.000 -0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 -0.000 0.000) 0.000 3.886 ( 0.000 -0.000 -0.000) 0.000 4.108 ( 0.000 -0.000 0.000) 0.000 5.553 ( 0.000 0.000 0.000) 0.000 5.553 ( 0.000 -0.000 0.000) 0.000 7.079 ( 0.000 -0.000 0.000) 0.000 7.079 ( 0.000 -0.000 0.000) 0.000 7.244 ( 0.000 0.000 0.000) 0.000 13.880 ( 0.000 0.000 0.000) 0.000 13.880 ( 0.000 -0.000 0.000) 0.000 17.968 ( 0.000 0.000 0.000) 0.000 55.444 ( 0.000 0.000 0.000) 0.000======================= Grid point 907 (163/182) =======================q-point: ( 0.08 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.210 ( -2.310 -1.334 -6.700) 7.211 1.265 ( 2.634 1.521 5.875) 6.616 3.207 ( 4.172 2.409 5.104) 7.019 3.223 ( 4.974 2.872 -5.204) 7.751 3.821 ( -5.294 -3.057 0.933) 6.184 4.130 ( 2.122 1.225 -0.557) 2.513 5.542 ( -0.933 -0.539 -2.196) 2.446 5.555 ( 0.253 0.146 2.035) 2.056 7.087 ( 0.643 0.371 0.519) 0.906 7.119 ( 3.101 1.790 -0.435) 3.607 7.240 ( -0.214 -0.124 0.004) 0.247 13.880 ( -0.033 -0.019 -0.026) 0.047 13.880 ( -0.015 -0.009 0.027) 0.032 17.970 ( 0.132 0.076 -0.001) 0.152 55.407 ( -3.084 -1.781 0.001) 3.561======================= Grid point 909 (164/182) =======================q-point: ( 0.15 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.135 ( -4.002 -2.310 -11.483) 12.378 1.370 ( 6.624 3.824 6.388) 9.965 3.321 ( 1.356 0.783 -10.233) 10.352 3.341 ( 7.203 4.159 8.598) 11.962 3.678 ( -5.845 -3.375 5.674) 8.818 4.233 ( 7.615 4.396 -2.320) 9.094 5.508 ( -2.012 -1.162 -4.012) 4.636 5.566 ( 0.678 0.391 2.966) 3.067 7.106 ( 0.981 0.566 0.813) 1.394 7.182 ( 1.011 0.583 -0.323) 1.211 7.257 ( 2.554 1.475 0.027) 2.950 13.878 ( -0.077 -0.044 -0.053) 0.104 13.879 ( -0.024 -0.014 0.063) 0.069 17.974 ( 0.222 0.128 -0.005) 0.256 55.309 ( -5.238 -3.024 0.004) 6.049======================= Grid point 911 (165/182) =======================q-point: ( 0.23 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.032 ( -4.847 -2.798 -13.639) 14.742 1.569 ( 10.493 6.058 2.056) 12.290 3.229 ( -8.133 -4.695 -11.068) 14.515 3.527 ( 8.644 4.990 10.028) 14.148 3.587 ( -3.013 -1.739 8.908) 9.563 4.501 ( 15.341 8.857 -3.560) 18.068 5.449 ( -3.165 -1.827 -5.181) 6.340 5.586 ( 1.093 0.631 2.534) 2.830 7.129 ( 0.914 0.528 0.812) 1.332 7.176 ( -0.776 -0.448 -0.176) 0.914 7.327 ( 2.439 1.408 0.517) 2.864 13.876 ( -0.125 -0.072 -0.079) 0.164 13.879 ( -0.025 -0.015 0.101) 0.105 17.979 ( 0.248 0.143 -0.013) 0.287 55.177 ( -5.937 -3.428 0.009) 6.856======================= Grid point 913 (166/182) =======================q-point: ( 0.31 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.919 ( -4.768 -2.753 -13.110) 14.219 1.836 ( 12.171 7.027 -3.372) 14.452 3.025 ( -8.448 -4.877 -8.322) 12.822 3.496 ( -5.027 -2.902 9.263) 10.932 3.727 ( 8.482 4.897 9.581) 13.701 4.902 ( 18.552 10.711 -3.002) 21.631 5.365 ( -3.988 -2.302 -5.490) 7.165 5.614 ( 1.200 0.693 1.019) 1.720 7.146 ( 0.593 0.342 0.605) 0.914 7.158 ( -0.708 -0.409 -0.144) 0.830 7.346 ( -0.941 -0.543 1.223) 1.636 13.873 ( -0.152 -0.088 -0.090) 0.198 13.878 ( -0.021 -0.012 0.119) 0.122 17.985 ( 0.214 0.123 -0.018) 0.247 55.046 ( -5.208 -3.007 0.013) 6.014======================= Grid point 915 (167/182) =======================q-point: ( 0.38 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.820 ( -3.614 -2.087 -9.757) 10.612 2.103 ( 10.315 5.956 -6.479) 13.559 2.870 ( -4.596 -2.653 -5.528) 7.663 3.362 ( -6.331 -3.655 9.064) 11.645 3.904 ( 6.570 3.793 7.255) 10.497 5.273 ( -3.733 -2.155 -4.556) 6.272 5.312 ( 15.999 9.237 -0.529) 18.482 5.639 ( 0.893 0.515 -1.540) 1.854 7.145 ( -0.336 -0.194 -0.123) 0.407 7.156 ( 0.264 0.152 0.341) 0.457 7.288 ( -3.787 -2.186 1.553) 4.640 13.869 ( -0.130 -0.075 -0.074) 0.168 13.878 ( -0.013 -0.007 0.099) 0.100 17.989 ( 0.140 0.081 -0.017) 0.162 54.945 ( -3.467 -2.002 0.012) 4.004======================= Grid point 917 (168/182) =======================q-point: ( 0.46 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.761 ( -1.375 -0.794 -3.675) 4.003 2.276 ( 4.005 2.312 -3.675) 5.907 2.818 ( -0.329 -0.190 -2.428) 2.458 3.233 ( -3.783 -2.184 4.817) 6.502 4.014 ( 2.586 1.493 2.816) 4.104 5.208 ( -1.630 -0.941 -1.874) 2.656 5.590 ( 7.044 4.067 5.398) 9.762 5.651 ( 0.071 0.041 -6.381) 6.382 7.144 ( 0.270 0.156 -0.158) 0.349 7.160 ( 0.063 0.036 0.105) 0.128 7.202 ( -2.830 -1.634 0.919) 3.394 13.867 ( -0.052 -0.030 -0.029) 0.067 13.878 ( -0.004 -0.002 0.039) 0.039 17.991 ( 0.048 0.028 -0.007) 0.056 54.890 ( -1.205 -0.696 0.005) 1.391======================= Grid point 933 (169/182) =======================q-point: ( 0.08 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 429Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.175 ( -1.200 -2.079 -0.000) 2.401 1.318 ( 2.436 4.220 0.000) 4.872 3.280 ( 2.356 4.080 -0.000) 4.711 3.323 ( 3.361 5.822 0.000) 6.723 3.723 ( -3.179 -5.506 -0.000) 6.357 4.187 ( 2.865 4.962 0.000) 5.730 5.533 ( -0.265 -0.458 -0.000) 0.529 5.549 ( -0.369 -0.639 0.000) 0.738 7.101 ( 0.545 0.944 0.000) 1.090 7.171 ( 1.351 2.341 0.000) 2.703 7.245 ( 0.743 1.286 0.000) 1.485 13.879 ( -0.038 -0.066 0.000) 0.076 13.879 ( -0.011 -0.019 0.000) 0.022 17.973 ( 0.118 0.204 0.000) 0.235 55.340 ( -2.764 -4.788 0.000) 5.529======================= Grid point 935 (170/182) =======================q-point: ( 0.15 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.123 ( -4.434 1.302 -8.098) 9.323 1.452 ( 8.104 4.631 3.188) 9.864 3.280 ( -3.927 -5.277 -6.736) 9.415 3.423 ( 3.888 1.734 6.167) 7.493 3.682 ( -0.668 6.175 4.378) 7.599 4.356 ( 9.886 8.004 -2.047) 12.884 5.498 ( -3.397 -0.043 -4.238) 5.431 5.556 ( 2.066 -1.178 3.155) 3.951 7.121 ( 0.706 0.815 0.451) 1.169 7.182 ( -0.447 -0.466 -0.102) 0.654 7.303 ( 2.412 2.623 0.150) 3.567 13.877 ( -0.079 -0.094 -0.036) 0.128 13.879 ( -0.021 -0.014 0.045) 0.052 17.977 ( 0.186 0.214 -0.005) 0.284 55.226 ( -4.432 -5.093 0.004) 6.752======================= Grid point 937 (171/182) =======================q-point: ( 0.23 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.052 ( -7.248 5.126 -10.215) 13.534 1.683 ( 12.323 5.484 -0.456) 13.496 3.098 ( -7.338 -7.913 -7.324) 13.043 3.459 ( 1.404 -4.643 8.037) 9.387 3.790 ( 0.113 14.698 7.107) 16.327 4.680 ( 16.982 8.726 -3.321) 19.380 5.423 ( -4.406 -1.142 -4.284) 6.250 5.588 ( 2.193 0.033 1.612) 2.722 7.138 ( 0.578 0.311 0.471) 0.808 7.165 ( -0.666 -0.554 -0.054) 0.868 7.346 ( 0.492 0.140 0.714) 0.878 13.874 ( -0.119 -0.100 -0.066) 0.169 13.878 ( -0.025 -0.009 0.086) 0.090 17.983 ( 0.195 0.185 -0.012) 0.269 55.096 ( -4.710 -4.456 0.009) 6.484======================= Grid point 939 (172/182) =======================q-point: ( 0.31 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.982 ( -8.858 8.898 -8.667) 15.256 1.964 ( 12.787 5.945 -4.830) 14.906 2.911 ( -5.490 -6.269 -5.840) 10.175 3.389 ( -2.775 -5.955 8.552) 10.784 3.950 ( 0.362 15.366 7.361) 17.042 5.070 ( 17.895 5.508 -3.675) 19.081 5.336 ( -3.486 -0.725 -2.450) 4.322 5.626 ( 1.478 0.972 -0.704) 1.905 7.144 ( 0.045 -0.547 -0.103) 0.558 7.154 ( -0.061 -0.112 0.421) 0.440 7.316 ( -2.370 -2.577 1.238) 3.714 13.871 ( -0.137 -0.069 -0.075) 0.171 13.878 ( -0.021 -0.006 0.099) 0.101 17.988 ( 0.153 0.130 -0.016) 0.201 54.983 ( -3.784 -3.165 0.012) 4.933======================= Grid point 941 (173/182) =======================q-point: ( 0.38 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.930 ( -9.186 12.191 -4.920) 16.038 2.211 ( 8.375 4.940 -5.633) 11.237 2.798 ( -1.159 -4.467 -3.390) 5.726 3.269 ( -3.993 -4.844 7.063) 9.450 4.088 ( -1.769 13.676 4.824) 14.610 5.205 ( -0.566 -3.805 -4.513) 5.930 5.461 ( 12.111 4.579 3.566) 13.430 5.652 ( 0.263 0.764 -4.022) 4.102 7.137 ( 0.125 -0.618 -0.234) 0.672 7.155 ( 0.333 -0.327 0.467) 0.661 7.230 ( -3.326 -3.447 1.093) 4.913 13.868 ( -0.109 -0.008 -0.051) 0.120 13.878 ( -0.010 -0.006 0.067) 0.068 17.991 ( 0.081 0.067 -0.011) 0.106 54.908 ( -2.057 -1.628 0.008) 2.623======================= Grid point 943 (174/182) =======================q-point: ( 0.46 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 429Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.911 ( -8.154 14.120 -0.000) 16.305 2.314 ( -0.666 1.153 -0.000) 1.332 2.772 ( 2.245 -3.888 -0.000) 4.489 3.199 ( 0.673 -1.167 0.000) 1.347 4.144 ( -6.328 10.958 0.000) 12.654 5.173 ( 1.333 -2.311 -0.000) 2.668 5.627 ( 0.536 -0.928 0.003) 1.072 5.634 ( 0.784 -1.365 -0.003) 1.574 7.137 ( 0.456 -0.792 0.001) 0.915 7.165 ( -0.147 0.257 0.000) 0.296 7.166 ( 0.959 -1.668 -0.001) 1.924 13.867 ( -0.033 0.056 0.000) 0.065 13.878 ( 0.001 -0.002 0.000) 0.003 17.992 ( -0.005 0.009 0.000) 0.010 54.882 ( 0.106 -0.184 0.000) 0.212======================= Grid point 963 (175/182) =======================q-point: ( 0.15 0.15 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 429Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.172 ( 1.663 2.880 -0.000) 3.326 1.578 ( 4.978 8.622 0.000) 9.956 3.122 ( -5.478 -9.488 0.000) 10.956 3.421 ( -0.794 -1.375 0.000) 1.587 3.885 ( 6.964 12.062 0.000) 13.928 4.558 ( 7.144 12.373 0.000) 14.288 5.469 ( -2.040 -3.534 -0.000) 4.081 5.557 ( 1.106 1.915 0.000) 2.211 7.135 ( 0.276 0.479 -0.000) 0.553 7.169 ( -0.447 -0.775 0.000) 0.895 7.341 ( 0.455 0.788 0.000) 0.910 13.875 ( -0.070 -0.121 0.000) 0.140 13.879 ( -0.010 -0.018 0.000) 0.021 17.982 ( 0.137 0.237 0.000) 0.274 55.115 ( -3.288 -5.696 0.000) 6.577======================= Grid point 965 (176/182) =======================q-point: ( 0.23 0.15 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.217 ( -4.228 10.300 -3.465) 11.661 1.801 ( 11.463 6.740 -1.500) 13.382 2.936 ( -5.401 -7.832 -2.771) 9.909 3.370 ( -1.749 -4.537 3.884) 6.224 4.117 ( 2.328 17.397 3.859) 17.972 4.845 ( 13.686 8.011 -2.682) 16.083 5.378 ( -3.623 -3.766 -0.808) 5.288 5.610 ( 2.016 2.254 -0.297) 3.039 7.138 ( -0.004 -0.357 -0.012) 0.357 7.154 ( -0.342 -0.597 0.180) 0.711 7.324 ( -1.545 -2.441 0.459) 2.925 13.872 ( -0.087 -0.082 -0.034) 0.124 13.878 ( -0.019 -0.016 0.044) 0.050 17.987 ( 0.132 0.175 -0.006) 0.219 55.008 ( -3.222 -4.246 0.005) 5.331======================= Grid point 967 (177/182) =======================q-point: ( 0.31 0.15 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.236 ( -8.167 15.378 -2.664) 17.614 2.076 ( 12.376 5.031 -4.201) 14.005 2.793 ( -3.540 -4.964 -2.863) 6.736 3.275 ( -3.022 -5.646 5.533) 8.463 4.303 ( -2.204 19.420 4.884) 20.146 5.126 ( 8.547 0.688 -7.645) 11.488 5.318 ( 4.280 -1.469 4.843) 6.628 5.656 ( 0.652 1.405 -2.386) 2.845 7.129 ( -0.113 -0.988 -0.273) 1.032 7.145 ( 0.013 -0.845 0.622) 1.049 7.247 ( -3.000 -4.008 0.639) 5.047 13.870 ( -0.093 -0.002 -0.047) 0.104 13.878 ( -0.015 -0.022 0.059) 0.065 17.990 ( 0.090 0.103 -0.008) 0.137 54.925 ( -2.264 -2.516 0.006) 3.385======================= Grid point 969 (178/182) =======================q-point: ( 0.38 0.15 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.244 ( -10.076 17.835 -0.908) 20.504 2.283 ( 6.548 1.121 -2.769) 7.197 2.718 ( -0.897 -2.174 -1.194) 2.638 3.178 ( -1.236 -4.425 3.140) 5.565 4.417 ( -7.052 18.635 2.367) 20.065 5.126 ( 0.044 -3.935 -3.229) 5.091 5.507 ( 11.133 0.761 4.961) 12.212 5.641 ( -2.121 -2.919 -4.385) 5.679 7.119 ( 0.357 -1.181 -0.175) 1.247 7.131 ( 0.215 -2.535 0.747) 2.651 7.175 ( -1.270 -1.200 -0.020) 1.748 13.869 ( -0.077 0.075 -0.022) 0.110 13.877 ( 0.003 -0.027 0.028) 0.039 17.992 ( 0.028 0.041 -0.004) 0.049 54.882 ( -0.724 -0.960 0.003) 1.203======================= Grid point 991 (179/182) =======================q-point: ( 0.23 0.23 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 429Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.417 ( 5.118 8.865 0.000) 10.236 1.962 ( 5.313 9.203 0.000) 10.627 2.803 ( -2.965 -5.135 0.000) 5.929 3.271 ( -3.162 -5.477 0.000) 6.325 4.452 ( 8.838 15.308 0.000) 17.677 5.016 ( 5.420 9.388 0.000) 10.841 5.281 ( -3.096 -5.362 0.000) 6.191 5.657 ( 0.955 1.654 0.000) 1.910 7.124 ( -0.573 -0.992 -0.000) 1.145 7.141 ( -0.461 -0.798 0.000) 0.922 7.253 ( -2.460 -4.261 0.000) 4.920 13.871 ( -0.018 -0.031 0.000) 0.036 13.878 ( -0.020 -0.035 0.000) 0.040 17.990 ( 0.074 0.128 0.000) 0.148 54.933 ( -1.813 -3.140 0.000) 3.626======================= Grid point 993 (180/182) =======================q-point: ( 0.31 0.23 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 845Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.552 ( -3.697 15.378 -0.048) 15.816 2.138 ( 8.224 0.229 -1.783) 8.418 2.744 ( -1.251 0.879 -1.068) 1.865 3.155 ( -2.796 -6.528 2.074) 7.398 4.700 ( -0.609 19.481 3.104) 19.737 5.122 ( -3.689 -0.566 -8.046) 8.869 5.284 ( 12.804 -1.465 6.292) 14.341 5.646 ( -2.000 -3.170 -1.561) 4.060 7.103 ( -0.260 -1.549 0.188) 1.582 7.113 ( -0.997 -2.428 0.135) 2.628 7.183 ( -1.293 -1.829 -0.001) 2.240 13.871 ( -0.030 0.071 -0.018) 0.079 13.877 ( -0.012 -0.060 0.021) 0.065 17.992 ( 0.040 0.062 -0.002) 0.074 54.885 ( -0.999 -1.511 0.002) 1.811======================= Grid point 995 (181/182) =======================q-point: ( 0.38 0.23 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 429Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.596 ( -9.546 16.532 0.000) 19.090 2.213 ( 4.453 -7.714 0.000) 8.907 2.751 ( -2.754 4.769 0.000) 5.507 3.085 ( 2.832 -4.906 -0.000) 5.665 4.803 ( -10.992 19.036 -0.000) 21.982 5.060 ( 1.255 -2.177 0.000) 2.513 5.489 ( 3.940 -6.823 0.000) 7.879 5.532 ( 2.036 -3.533 -0.000) 4.078 7.083 ( 0.902 -1.569 0.002) 1.810 7.093 ( 0.755 -1.309 -0.002) 1.511 7.167 ( 0.054 -0.094 0.000) 0.108 13.871 ( -0.067 0.115 0.000) 0.133 13.876 ( 0.037 -0.064 0.000) 0.074 17.992 ( -0.010 0.017 0.000) 0.020 54.869 ( 0.223 -0.386 0.000) 0.446======================= Grid point 1021 (182/182) =======================q-point: ( 0.31 0.31 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.39e-05 7.39e-05 0.00e+00 0.00e+00 3.09e-04 Number of triplets: 429Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.822 ( 6.187 10.716 0.000) 12.373 2.073 ( -3.334 -5.775 0.000) 6.669 2.828 ( 3.626 6.281 0.000) 7.253 3.014 ( -4.100 -7.101 0.000) 8.200 5.006 ( 4.239 7.341 0.000) 8.477 5.137 ( 1.861 3.224 0.000) 3.722 5.287 ( 1.694 2.934 0.000) 3.388 5.520 ( -4.863 -8.423 -0.000) 9.726 7.072 ( -0.644 -1.115 -0.000) 1.288 7.076 ( -0.569 -0.986 0.000) 1.139 7.166 ( -0.147 -0.254 0.000) 0.293 13.873 ( 0.055 0.096 0.000) 0.111 13.875 ( -0.050 -0.087 0.000) 0.100 17.992 ( 0.012 0.020 0.000) 0.023 54.865 ( -0.283 -0.489 0.000) 0.565=================== 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 3/25350 10.0 88.758 88.758 80.296 -0.000 -0.000 -0.000 3/25350 20.0 42.712 42.712 29.445 -0.000 -0.000 -0.000 3/25350 30.0 25.393 25.393 22.705 -0.000 -0.000 -0.000 3/25350 40.0 17.178 17.178 21.566 -0.000 -0.000 -0.000 3/25350 50.0 12.648 12.648 20.845 -0.000 -0.000 -0.000 3/25350 60.0 9.891 9.891 19.983 -0.000 -0.000 -0.000 3/25350 70.0 8.079 8.079 19.049 -0.000 -0.000 -0.000 3/25350 80.0 6.813 6.813 18.134 -0.000 -0.000 -0.000 3/25350 90.0 5.885 5.885 17.280 -0.000 -0.000 -0.000 3/25350 100.0 5.178 5.178 16.502 -0.000 -0.000 -0.000 3/25350 110.0 4.623 4.623 15.802 -0.000 -0.000 -0.000 3/25350 120.0 4.178 4.178 15.172 -0.000 -0.000 -0.000 3/25350 130.0 3.819 3.819 14.605 -0.000 -0.000 -0.000 3/25350 140.0 3.539 3.539 14.092 -0.000 -0.000 -0.000 3/25350 150.0 3.355 3.355 13.625 -0.000 -0.000 -0.000 3/25350 160.0 3.316 3.316 13.197 -0.000 -0.000 -0.000 3/25350 170.0 3.519 3.519 12.801 -0.000 -0.000 -0.000 3/25350 180.0 4.120 4.120 12.432 -0.000 -0.000 -0.000 3/25350 190.0 5.345 5.345 12.087 -0.000 -0.000 -0.000 3/25350 200.0 7.498 7.498 11.762 -0.000 -0.000 -0.000 3/25350 210.0 10.958 10.958 11.455 -0.000 -0.000 -0.000 3/25350 220.0 16.173 16.173 11.163 -0.000 -0.000 -0.000 3/25350 230.0 23.646 23.646 10.886 -0.000 -0.000 -0.000 3/25350 240.0 33.923 33.923 10.621 -0.000 -0.000 -0.000 3/25350 250.0 47.568 47.568 10.367 -0.000 -0.000 -0.000 3/25350 260.0 65.149 65.149 10.124 -0.000 -0.000 -0.000 3/25350 270.0 87.214 87.214 9.891 -0.000 -0.000 -0.000 3/25350 280.0 114.278 114.278 9.667 -0.000 -0.000 -0.000 3/25350 290.0 146.807 146.807 9.451 -0.000 -0.000 -0.000 3/25350 300.0 185.205 185.205 9.244 -0.000 -0.000 -0.000 3/25350 310.0 229.811 229.811 9.044 -0.000 -0.000 -0.000 3/25350 320.0 280.888 280.888 8.852 -0.000 -0.000 -0.000 3/25350 330.0 338.626 338.626 8.667 -0.000 -0.000 -0.000 3/25350 340.0 403.139 403.139 8.488 -0.000 -0.000 -0.000 3/25350 350.0 474.469 474.469 8.315 -0.000 -0.000 -0.000 3/25350 360.0 552.592 552.592 8.149 -0.000 -0.000 -0.000 3/25350 370.0 637.420 637.420 7.988 -0.000 -0.000 -0.000 3/25350 380.0 728.809 728.809 7.832 -0.000 -0.000 -0.000 3/25350 390.0 826.565 826.565 7.682 -0.000 -0.000 -0.000 3/25350 400.0 930.452 930.452 7.537 -0.000 -0.000 -0.000 3/25350 410.0 1040.197 1040.197 7.397 -0.000 -0.000 -0.000 3/25350 420.0 1155.498 1155.498 7.261 -0.000 -0.000 -0.000 3/25350 430.0 1276.030 1276.030 7.130 -0.000 -0.000 -0.000 3/25350 440.0 1401.451 1401.451 7.003 -0.000 -0.000 -0.000 3/25350 450.0 1531.407 1531.407 6.880 -0.000 -0.000 -0.000 3/25350 460.0 1665.538 1665.538 6.761 -0.000 -0.000 -0.000 3/25350 470.0 1803.478 1803.478 6.645 -0.000 -0.000 -0.000 3/25350 480.0 1944.866 1944.866 6.533 -0.000 -0.000 -0.000 3/25350 490.0 2089.342 2089.342 6.425 -0.000 -0.000 -0.000 3/25350 500.0 2236.556 2236.556 6.319 -0.000 -0.000 -0.000 3/25350 510.0 2386.164 2386.164 6.217 -0.000 -0.000 -0.000 3/25350 520.0 2537.835 2537.835 6.118 -0.000 -0.000 -0.000 3/25350 530.0 2691.250 2691.250 6.022 -0.000 -0.000 -0.000 3/25350 540.0 2846.105 2846.105 5.928 -0.000 -0.000 -0.000 3/25350 550.0 3002.107 3002.107 5.838 -0.000 -0.000 -0.000 3/25350 560.0 3158.983 3158.983 5.749 -0.000 -0.000 -0.000 3/25350 570.0 3316.470 3316.470 5.664 -0.000 -0.000 -0.000 3/25350 580.0 3474.325 3474.325 5.580 -0.000 -0.000 -0.000 3/25350 590.0 3632.319 3632.319 5.499 -0.000 -0.000 -0.000 3/25350 600.0 3790.236 3790.236 5.420 -0.000 -0.000 -0.000 3/25350 610.0 3947.878 3947.878 5.343 -0.000 -0.000 -0.000 3/25350 620.0 4105.060 4105.060 5.269 -0.000 -0.000 -0.000 3/25350 630.0 4261.613 4261.613 5.196 -0.000 -0.000 -0.000 3/25350 640.0 4417.380 4417.380 5.125 -0.000 -0.000 -0.000 3/25350 650.0 4572.216 4572.216 5.056 -0.000 -0.000 -0.000 3/25350 660.0 4725.992 4725.992 4.988 -0.000 -0.000 -0.000 3/25350 670.0 4878.589 4878.589 4.923 -0.000 -0.000 -0.000 3/25350 680.0 5029.897 5029.897 4.859 -0.000 -0.000 -0.000 3/25350 690.0 5179.821 5179.821 4.796 -0.000 -0.000 -0.000 3/25350 700.0 5328.274 5328.274 4.735 -0.000 -0.000 -0.000 3/25350 710.0 5475.177 5475.177 4.676 -0.000 -0.000 -0.000 3/25350 720.0 5620.463 5620.463 4.618 -0.000 -0.000 -0.000 3/25350 730.0 5764.071 5764.071 4.561 -0.000 -0.000 -0.000 3/25350 740.0 5905.948 5905.948 4.506 -0.000 -0.000 -0.000 3/25350 750.0 6046.049 6046.049 4.451 -0.000 -0.000 -0.000 3/25350 760.0 6184.336 6184.336 4.399 -0.000 -0.000 -0.000 3/25350 770.0 6320.776 6320.776 4.347 -0.000 -0.000 -0.000 3/25350 780.0 6455.343 6455.343 4.297 -0.000 -0.000 -0.000 3/25350 790.0 6588.015 6588.015 4.247 -0.000 -0.000 -0.000 3/25350 800.0 6718.775 6718.775 4.199 -0.000 -0.000 -0.000 3/25350 810.0 6847.612 6847.612 4.152 -0.000 -0.000 -0.000 3/25350 820.0 6974.518 6974.518 4.105 -0.000 -0.000 -0.000 3/25350 830.0 7099.489 7099.489 4.060 -0.000 -0.000 -0.000 3/25350 840.0 7222.525 7222.525 4.016 -0.000 -0.000 -0.000 3/25350 850.0 7343.627 7343.627 3.973 -0.000 -0.000 -0.000 3/25350 860.0 7462.802 7462.802 3.930 -0.000 -0.000 -0.000 3/25350 870.0 7580.057 7580.057 3.889 -0.000 -0.000 -0.000 3/25350 880.0 7695.404 7695.404 3.848 -0.000 -0.000 -0.000 3/25350 890.0 7808.853 7808.853 3.808 -0.000 -0.000 -0.000 3/25350 900.0 7920.421 7920.421 3.769 -0.000 -0.000 -0.000 3/25350 910.0 8030.122 8030.122 3.731 -0.000 -0.000 -0.000 3/25350 920.0 8137.975 8137.975 3.693 -0.000 -0.000 -0.000 3/25350 930.0 8243.999 8243.999 3.656 -0.000 -0.000 -0.000 3/25350 940.0 8348.213 8348.213 3.620 -0.000 -0.000 -0.000 3/25350 950.0 8450.640 8450.640 3.585 -0.000 -0.000 -0.000 3/25350 960.0 8551.300 8551.300 3.550 -0.000 -0.000 -0.000 3/25350 970.0 8650.217 8650.217 3.516 -0.000 -0.000 -0.000 3/25350 980.0 8747.415 8747.415 3.482 -0.000 -0.000 -0.000 3/25350 990.0 8842.918 8842.918 3.449 -0.000 -0.000 -0.000 3/25350 1000.0 8936.750 8936.750 3.417 -0.000 -0.000 -0.000 3/25350Thermal conductivity related properties were written into "kappa-m131310.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 20:30:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|