# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/fc045e46-5730-4791-95fe-36f415212b29/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 Li3As / P6_3/mmc (194) / materials id 757](https://mdr.nims.go.jp/datasets/5ef6a150-34d3-4075-ad57-86fff50a772a) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 18:38:34]-------------------------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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P6_3/mmc (194)Number of symmetry operations in supercell: 432------------------------------ primitive cell ------------------------------Lattice vectors: a 4.325041113990084 0.000000000000000 0.000000000000000 b -2.162520556995042 3.745595477127559 0.000000000000000 c 0.000000000000000 0.000000000000000 7.717364440000000Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 *3 Li 0.33333333333333 0.66666666666667 0.41526100311933 6.941 4 Li 0.66666666666667 0.33333333333333 0.91526100311933 6.941 5 Li 0.66666666666667 0.33333333333333 0.58473899688067 6.941 6 Li 0.33333333333333 0.66666666666667 0.08473899688067 6.941 *7 As 0.33333333333333 0.66666666666667 0.75000000000000 74.922 8 As 0.66666666666667 0.33333333333333 0.25000000000000 74.922-------------------------------- unit cell ---------------------------------Lattice vectors: a 4.325041113990084 0.000000000000000 0.000000000000000 b -2.162520556995042 3.745595477127559 0.000000000000000 c 0.000000000000000 0.000000000000000 7.717364440000000Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 1 2 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 2 *3 Li 0.33333333333333 0.66666666666667 0.41526100311933 6.941 > 3 4 Li 0.66666666666667 0.33333333333333 0.91526100311933 6.941 > 4 5 Li 0.66666666666667 0.33333333333333 0.58473899688067 6.941 > 5 6 Li 0.33333333333333 0.66666666666667 0.08473899688067 6.941 > 6 *7 As 0.33333333333333 0.66666666666667 0.75000000000000 74.922 > 7 8 As 0.66666666666667 0.33333333333333 0.25000000000000 74.922 > 8-------------------------------- super cell --------------------------------Lattice vectors: a 12.975123341970251 0.000000000000000 0.000000000000000 b -6.487561670985126 11.236786431382678 0.000000000000000 c 0.000000000000000 0.000000000000000 15.434728880000000Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.37500000000000 6.941 > 1 2 Li 0.33333333333333 0.00000000000000 0.37500000000000 6.941 > 1 3 Li 0.66666666666667 0.00000000000000 0.37500000000000 6.941 > 1 4 Li 0.00000000000000 0.33333333333333 0.37500000000000 6.941 > 1 5 Li 0.33333333333333 0.33333333333333 0.37500000000000 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.37500000000000 6.941 > 1 7 Li 0.00000000000000 0.66666666666667 0.37500000000000 6.941 > 1 8 Li 0.33333333333333 0.66666666666667 0.37500000000000 6.941 > 1 9 Li 0.66666666666667 0.66666666666667 0.37500000000000 6.941 > 1 10 Li 0.00000000000000 0.00000000000000 0.87500000000000 6.941 > 1 11 Li 0.33333333333333 0.00000000000000 0.87500000000000 6.941 > 1 12 Li 0.66666666666667 0.00000000000000 0.87500000000000 6.941 > 1 13 Li 0.00000000000000 0.33333333333333 0.87500000000000 6.941 > 1 14 Li 0.33333333333333 0.33333333333333 0.87500000000000 6.941 > 1 15 Li 0.66666666666667 0.33333333333333 0.87500000000000 6.941 > 1 16 Li 0.00000000000000 0.66666666666667 0.87500000000000 6.941 > 1 17 Li 0.33333333333333 0.66666666666667 0.87500000000000 6.941 > 1 18 Li 0.66666666666667 0.66666666666667 0.87500000000000 6.941 > 1 19 Li 0.00000000000000 0.00000000000000 0.12500000000000 6.941 > 2 20 Li 0.33333333333333 0.00000000000000 0.12500000000000 6.941 > 2 21 Li 0.66666666666667 0.00000000000000 0.12500000000000 6.941 > 2 22 Li 0.00000000000000 0.33333333333333 0.12500000000000 6.941 > 2 23 Li 0.33333333333333 0.33333333333333 0.12500000000000 6.941 > 2 24 Li 0.66666666666667 0.33333333333333 0.12500000000000 6.941 > 2 25 Li 0.00000000000000 0.66666666666667 0.12500000000000 6.941 > 2 26 Li 0.33333333333333 0.66666666666667 0.12500000000000 6.941 > 2 27 Li 0.66666666666667 0.66666666666667 0.12500000000000 6.941 > 2 28 Li 0.00000000000000 0.00000000000000 0.62500000000000 6.941 > 2 29 Li 0.33333333333333 0.00000000000000 0.62500000000000 6.941 > 2 30 Li 0.66666666666667 0.00000000000000 0.62500000000000 6.941 > 2 31 Li 0.00000000000000 0.33333333333333 0.62500000000000 6.941 > 2 32 Li 0.33333333333333 0.33333333333333 0.62500000000000 6.941 > 2 33 Li 0.66666666666667 0.33333333333333 0.62500000000000 6.941 > 2 34 Li 0.00000000000000 0.66666666666667 0.62500000000000 6.941 > 2 35 Li 0.33333333333333 0.66666666666667 0.62500000000000 6.941 > 2 36 Li 0.66666666666667 0.66666666666667 0.62500000000000 6.941 > 2 *37 Li 0.11111111111111 0.22222222222222 0.20763050155967 6.941 > 3 38 Li 0.44444444444444 0.22222222222222 0.20763050155967 6.941 > 3 39 Li 0.77777777777778 0.22222222222222 0.20763050155967 6.941 > 3 40 Li 0.11111111111111 0.55555555555556 0.20763050155967 6.941 > 3 41 Li 0.44444444444444 0.55555555555556 0.20763050155967 6.941 > 3 42 Li 0.77777777777778 0.55555555555556 0.20763050155967 6.941 > 3 43 Li 0.11111111111111 0.88888888888889 0.20763050155967 6.941 > 3 44 Li 0.44444444444444 0.88888888888889 0.20763050155967 6.941 > 3 45 Li 0.77777777777778 0.88888888888889 0.20763050155967 6.941 > 3 46 Li 0.11111111111111 0.22222222222222 0.70763050155967 6.941 > 3 47 Li 0.44444444444444 0.22222222222222 0.70763050155967 6.941 > 3 48 Li 0.77777777777778 0.22222222222222 0.70763050155967 6.941 > 3 49 Li 0.11111111111111 0.55555555555556 0.70763050155967 6.941 > 3 50 Li 0.44444444444444 0.55555555555556 0.70763050155967 6.941 > 3 51 Li 0.77777777777778 0.55555555555556 0.70763050155967 6.941 > 3 52 Li 0.11111111111111 0.88888888888889 0.70763050155967 6.941 > 3 53 Li 0.44444444444444 0.88888888888889 0.70763050155967 6.941 > 3 54 Li 0.77777777777778 0.88888888888889 0.70763050155967 6.941 > 3 55 Li 0.22222222222222 0.11111111111111 0.45763050155967 6.941 > 4 56 Li 0.55555555555556 0.11111111111111 0.45763050155967 6.941 > 4 57 Li 0.88888888888889 0.11111111111111 0.45763050155967 6.941 > 4 58 Li 0.22222222222222 0.44444444444444 0.45763050155967 6.941 > 4 59 Li 0.55555555555556 0.44444444444444 0.45763050155967 6.941 > 4 60 Li 0.88888888888889 0.44444444444444 0.45763050155967 6.941 > 4 61 Li 0.22222222222222 0.77777777777778 0.45763050155967 6.941 > 4 62 Li 0.55555555555556 0.77777777777778 0.45763050155967 6.941 > 4 63 Li 0.88888888888889 0.77777777777778 0.45763050155967 6.941 > 4 64 Li 0.22222222222222 0.11111111111111 0.95763050155967 6.941 > 4 65 Li 0.55555555555556 0.11111111111111 0.95763050155967 6.941 > 4 66 Li 0.88888888888889 0.11111111111111 0.95763050155967 6.941 > 4 67 Li 0.22222222222222 0.44444444444444 0.95763050155967 6.941 > 4 68 Li 0.55555555555556 0.44444444444444 0.95763050155967 6.941 > 4 69 Li 0.88888888888889 0.44444444444444 0.95763050155967 6.941 > 4 70 Li 0.22222222222222 0.77777777777778 0.95763050155967 6.941 > 4 71 Li 0.55555555555556 0.77777777777778 0.95763050155967 6.941 > 4 72 Li 0.88888888888889 0.77777777777778 0.95763050155967 6.941 > 4 73 Li 0.22222222222222 0.11111111111111 0.29236949844033 6.941 > 5 74 Li 0.55555555555556 0.11111111111111 0.29236949844033 6.941 > 5 75 Li 0.88888888888889 0.11111111111111 0.29236949844033 6.941 > 5 76 Li 0.22222222222222 0.44444444444444 0.29236949844033 6.941 > 5 77 Li 0.55555555555556 0.44444444444444 0.29236949844033 6.941 > 5 78 Li 0.88888888888889 0.44444444444444 0.29236949844033 6.941 > 5 79 Li 0.22222222222222 0.77777777777778 0.29236949844033 6.941 > 5 80 Li 0.55555555555556 0.77777777777778 0.29236949844033 6.941 > 5 81 Li 0.88888888888889 0.77777777777778 0.29236949844033 6.941 > 5 82 Li 0.22222222222222 0.11111111111111 0.79236949844033 6.941 > 5 83 Li 0.55555555555556 0.11111111111111 0.79236949844033 6.941 > 5 84 Li 0.88888888888889 0.11111111111111 0.79236949844033 6.941 > 5 85 Li 0.22222222222222 0.44444444444444 0.79236949844033 6.941 > 5 86 Li 0.55555555555556 0.44444444444444 0.79236949844033 6.941 > 5 87 Li 0.88888888888889 0.44444444444444 0.79236949844033 6.941 > 5 88 Li 0.22222222222222 0.77777777777778 0.79236949844033 6.941 > 5 89 Li 0.55555555555556 0.77777777777778 0.79236949844033 6.941 > 5 90 Li 0.88888888888889 0.77777777777778 0.79236949844033 6.941 > 5 91 Li 0.11111111111111 0.22222222222222 0.04236949844033 6.941 > 6 92 Li 0.44444444444444 0.22222222222222 0.04236949844033 6.941 > 6 93 Li 0.77777777777778 0.22222222222222 0.04236949844033 6.941 > 6 94 Li 0.11111111111111 0.55555555555556 0.04236949844033 6.941 > 6 95 Li 0.44444444444444 0.55555555555556 0.04236949844033 6.941 > 6 96 Li 0.77777777777778 0.55555555555556 0.04236949844033 6.941 > 6 97 Li 0.11111111111111 0.88888888888889 0.04236949844033 6.941 > 6 98 Li 0.44444444444444 0.88888888888889 0.04236949844033 6.941 > 6 99 Li 0.77777777777778 0.88888888888889 0.04236949844033 6.941 > 6 100 Li 0.11111111111111 0.22222222222222 0.54236949844033 6.941 > 6 101 Li 0.44444444444444 0.22222222222222 0.54236949844033 6.941 > 6 102 Li 0.77777777777778 0.22222222222222 0.54236949844033 6.941 > 6 103 Li 0.11111111111111 0.55555555555556 0.54236949844033 6.941 > 6 104 Li 0.44444444444444 0.55555555555556 0.54236949844033 6.941 > 6 105 Li 0.77777777777778 0.55555555555556 0.54236949844033 6.941 > 6 106 Li 0.11111111111111 0.88888888888889 0.54236949844033 6.941 > 6 107 Li 0.44444444444444 0.88888888888889 0.54236949844033 6.941 > 6 108 Li 0.77777777777778 0.88888888888889 0.54236949844033 6.941 > 6 *109 As 0.11111111111111 0.22222222222222 0.37500000000000 74.922 > 7 110 As 0.44444444444444 0.22222222222222 0.37500000000000 74.922 > 7 111 As 0.77777777777778 0.22222222222222 0.37500000000000 74.922 > 7 112 As 0.11111111111111 0.55555555555556 0.37500000000000 74.922 > 7 113 As 0.44444444444444 0.55555555555556 0.37500000000000 74.922 > 7 114 As 0.77777777777778 0.55555555555556 0.37500000000000 74.922 > 7 115 As 0.11111111111111 0.88888888888889 0.37500000000000 74.922 > 7 116 As 0.44444444444444 0.88888888888889 0.37500000000000 74.922 > 7 117 As 0.77777777777778 0.88888888888889 0.37500000000000 74.922 > 7 118 As 0.11111111111111 0.22222222222222 0.87500000000000 74.922 > 7 119 As 0.44444444444444 0.22222222222222 0.87500000000000 74.922 > 7 120 As 0.77777777777778 0.22222222222222 0.87500000000000 74.922 > 7 121 As 0.11111111111111 0.55555555555556 0.87500000000000 74.922 > 7 122 As 0.44444444444444 0.55555555555556 0.87500000000000 74.922 > 7 123 As 0.77777777777778 0.55555555555556 0.87500000000000 74.922 > 7 124 As 0.11111111111111 0.88888888888889 0.87500000000000 74.922 > 7 125 As 0.44444444444444 0.88888888888889 0.87500000000000 74.922 > 7 126 As 0.77777777777778 0.88888888888889 0.87500000000000 74.922 > 7 127 As 0.22222222222222 0.11111111111111 0.12500000000000 74.922 > 8 128 As 0.55555555555556 0.11111111111111 0.12500000000000 74.922 > 8 129 As 0.88888888888889 0.11111111111111 0.12500000000000 74.922 > 8 130 As 0.22222222222222 0.44444444444444 0.12500000000000 74.922 > 8 131 As 0.55555555555556 0.44444444444444 0.12500000000000 74.922 > 8 132 As 0.88888888888889 0.44444444444444 0.12500000000000 74.922 > 8 133 As 0.22222222222222 0.77777777777778 0.12500000000000 74.922 > 8 134 As 0.55555555555556 0.77777777777778 0.12500000000000 74.922 > 8 135 As 0.88888888888889 0.77777777777778 0.12500000000000 74.922 > 8 136 As 0.22222222222222 0.11111111111111 0.62500000000000 74.922 > 8 137 As 0.55555555555556 0.11111111111111 0.62500000000000 74.922 > 8 138 As 0.88888888888889 0.11111111111111 0.62500000000000 74.922 > 8 139 As 0.22222222222222 0.44444444444444 0.62500000000000 74.922 > 8 140 As 0.55555555555556 0.44444444444444 0.62500000000000 74.922 > 8 141 As 0.88888888888889 0.44444444444444 0.62500000000000 74.922 > 8 142 As 0.22222222222222 0.77777777777778 0.62500000000000 74.922 > 8 143 As 0.55555555555556 0.77777777777778 0.62500000000000 74.922 > 8 144 As 0.88888888888889 0.77777777777778 0.62500000000000 74.922 > 8----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 8.1097123 -0.0000000 0.0000000 0.0000000 8.1097123 0.0000000 0.0000000 0.0000000 7.9879549-------------------------- Born effective charges -------------------------- 1 Li 1.0113833 -0.0000000 0.0000000 0.0000000 1.0113833 0.0000000 0.0000000 0.0000000 0.4337651 2 Li 1.0113833 -0.0000000 0.0000000 0.0000000 1.0113833 0.0000000 0.0000000 0.0000000 0.4337651 3 Li 0.8010778 -0.0000000 0.0000000 0.0000000 0.8010778 0.0000000 0.0000000 0.0000000 1.0267774 4 Li 0.8010778 -0.0000000 0.0000000 0.0000000 0.8010778 0.0000000 0.0000000 0.0000000 1.0267774 5 Li 0.8010778 -0.0000000 0.0000000 0.0000000 0.8010778 0.0000000 0.0000000 0.0000000 1.0267774 6 Li 0.8010778 -0.0000000 0.0000000 0.0000000 0.8010778 0.0000000 0.0000000 0.0000000 1.0267774 7 As -2.6135389 0.0000000 0.0000000 0.0000000 -2.6135389 0.0000000 0.0000000 0.0000000 -2.4873198 8 As -2.6135389 0.0000000 0.0000000 0.0000000 -2.6135389 0.0000000 0.0000000 0.0000000 -2.4873198----------------------------------------------------------------------------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: 432/432Permutation basis: 5784/5784Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 288Number of blocks in projector: 232Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 138Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 75Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 75Use standard eigh solver.Tree of FC basis block matrices:- (288, 282), data: False|-- (75, 75), data: True|-- (75, 72), data: True|-- (138, 135), data: True-----Solver_atoms: 1 -- 144 / 144Time (Solver_compr_matrix_reshape): 0.010Solver_block: 80 / 80 - Time: 0.227Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.238--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432Permutation basis: 5784/5784Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 288Number of blocks in projector: 232Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 138Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 75Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 75Use standard eigh solver.Tree of FC basis block matrices:- (288, 282), data: False|-- (75, 75), data: True|-- (75, 72), data: True|-- (138, 135), 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 18:38:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 18:38:39]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [3 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P6_3/mmc (194)------------------------------ primitive cell ------------------------------Lattice vectors: a 4.325041113990084 0.000000000000000 0.000000000000000 b -2.162520556995042 3.745595477127559 0.000000000000000 c 0.000000000000000 0.000000000000000 7.717364440000000Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 3 Li 0.33333333333333 0.66666666666667 0.41526100311933 6.941 4 Li 0.66666666666667 0.33333333333333 0.91526100311933 6.941 5 Li 0.66666666666667 0.33333333333333 0.58473899688067 6.941 6 Li 0.33333333333333 0.66666666666667 0.08473899688067 6.941 7 As 0.33333333333333 0.66666666666667 0.75000000000000 74.922 8 As 0.66666666666667 0.33333333333333 0.25000000000000 74.922-------------------------------- supercell ---------------------------------Lattice vectors: a 12.975123341970251 0.000000000000000 0.000000000000000 b -6.487561670985126 11.236786431382678 0.000000000000000 c 0.000000000000000 0.000000000000000 15.434728880000000Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.37500000000000 6.941 > 1 2 Li 0.33333333333333 0.00000000000000 0.37500000000000 6.941 > 1 3 Li 0.66666666666667 0.00000000000000 0.37500000000000 6.941 > 1 4 Li 0.00000000000000 0.33333333333333 0.37500000000000 6.941 > 1 5 Li 0.33333333333333 0.33333333333333 0.37500000000000 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.37500000000000 6.941 > 1 7 Li 0.00000000000000 0.66666666666667 0.37500000000000 6.941 > 1 8 Li 0.33333333333333 0.66666666666667 0.37500000000000 6.941 > 1 9 Li 0.66666666666667 0.66666666666667 0.37500000000000 6.941 > 1 10 Li 0.00000000000000 0.00000000000000 0.87500000000000 6.941 > 1 11 Li 0.33333333333333 0.00000000000000 0.87500000000000 6.941 > 1 12 Li 0.66666666666667 0.00000000000000 0.87500000000000 6.941 > 1 13 Li 0.00000000000000 0.33333333333333 0.87500000000000 6.941 > 1 14 Li 0.33333333333333 0.33333333333333 0.87500000000000 6.941 > 1 15 Li 0.66666666666667 0.33333333333333 0.87500000000000 6.941 > 1 16 Li 0.00000000000000 0.66666666666667 0.87500000000000 6.941 > 1 17 Li 0.33333333333333 0.66666666666667 0.87500000000000 6.941 > 1 18 Li 0.66666666666667 0.66666666666667 0.87500000000000 6.941 > 1 19 Li 0.00000000000000 0.00000000000000 0.12500000000000 6.941 > 19 20 Li 0.33333333333333 0.00000000000000 0.12500000000000 6.941 > 19 21 Li 0.66666666666667 0.00000000000000 0.12500000000000 6.941 > 19 22 Li 0.00000000000000 0.33333333333333 0.12500000000000 6.941 > 19 23 Li 0.33333333333333 0.33333333333333 0.12500000000000 6.941 > 19 24 Li 0.66666666666667 0.33333333333333 0.12500000000000 6.941 > 19 25 Li 0.00000000000000 0.66666666666667 0.12500000000000 6.941 > 19 26 Li 0.33333333333333 0.66666666666667 0.12500000000000 6.941 > 19 27 Li 0.66666666666667 0.66666666666667 0.12500000000000 6.941 > 19 28 Li 0.00000000000000 0.00000000000000 0.62500000000000 6.941 > 19 29 Li 0.33333333333333 0.00000000000000 0.62500000000000 6.941 > 19 30 Li 0.66666666666667 0.00000000000000 0.62500000000000 6.941 > 19 31 Li 0.00000000000000 0.33333333333333 0.62500000000000 6.941 > 19 32 Li 0.33333333333333 0.33333333333333 0.62500000000000 6.941 > 19 33 Li 0.66666666666667 0.33333333333333 0.62500000000000 6.941 > 19 34 Li 0.00000000000000 0.66666666666667 0.62500000000000 6.941 > 19 35 Li 0.33333333333333 0.66666666666667 0.62500000000000 6.941 > 19 36 Li 0.66666666666667 0.66666666666667 0.62500000000000 6.941 > 19 37 Li 0.11111111111111 0.22222222222222 0.20763050155967 6.941 > 37 38 Li 0.44444444444444 0.22222222222222 0.20763050155967 6.941 > 37 39 Li 0.77777777777778 0.22222222222222 0.20763050155967 6.941 > 37 40 Li 0.11111111111111 0.55555555555556 0.20763050155967 6.941 > 37 41 Li 0.44444444444444 0.55555555555556 0.20763050155967 6.941 > 37 42 Li 0.77777777777778 0.55555555555556 0.20763050155967 6.941 > 37 43 Li 0.11111111111111 0.88888888888889 0.20763050155967 6.941 > 37 44 Li 0.44444444444444 0.88888888888889 0.20763050155967 6.941 > 37 45 Li 0.77777777777778 0.88888888888889 0.20763050155967 6.941 > 37 46 Li 0.11111111111111 0.22222222222222 0.70763050155967 6.941 > 37 47 Li 0.44444444444444 0.22222222222222 0.70763050155967 6.941 > 37 48 Li 0.77777777777778 0.22222222222222 0.70763050155967 6.941 > 37 49 Li 0.11111111111111 0.55555555555556 0.70763050155967 6.941 > 37 50 Li 0.44444444444444 0.55555555555556 0.70763050155967 6.941 > 37 51 Li 0.77777777777778 0.55555555555556 0.70763050155967 6.941 > 37 52 Li 0.11111111111111 0.88888888888889 0.70763050155967 6.941 > 37 53 Li 0.44444444444444 0.88888888888889 0.70763050155967 6.941 > 37 54 Li 0.77777777777778 0.88888888888889 0.70763050155967 6.941 > 37 55 Li 0.22222222222222 0.11111111111111 0.45763050155967 6.941 > 55 56 Li 0.55555555555556 0.11111111111111 0.45763050155967 6.941 > 55 57 Li 0.88888888888889 0.11111111111111 0.45763050155967 6.941 > 55 58 Li 0.22222222222222 0.44444444444444 0.45763050155967 6.941 > 55 59 Li 0.55555555555556 0.44444444444444 0.45763050155967 6.941 > 55 60 Li 0.88888888888889 0.44444444444444 0.45763050155967 6.941 > 55 61 Li 0.22222222222222 0.77777777777778 0.45763050155967 6.941 > 55 62 Li 0.55555555555556 0.77777777777778 0.45763050155967 6.941 > 55 63 Li 0.88888888888889 0.77777777777778 0.45763050155967 6.941 > 55 64 Li 0.22222222222222 0.11111111111111 0.95763050155967 6.941 > 55 65 Li 0.55555555555556 0.11111111111111 0.95763050155967 6.941 > 55 66 Li 0.88888888888889 0.11111111111111 0.95763050155967 6.941 > 55 67 Li 0.22222222222222 0.44444444444444 0.95763050155967 6.941 > 55 68 Li 0.55555555555556 0.44444444444444 0.95763050155967 6.941 > 55 69 Li 0.88888888888889 0.44444444444444 0.95763050155967 6.941 > 55 70 Li 0.22222222222222 0.77777777777778 0.95763050155967 6.941 > 55 71 Li 0.55555555555556 0.77777777777778 0.95763050155967 6.941 > 55 72 Li 0.88888888888889 0.77777777777778 0.95763050155967 6.941 > 55 73 Li 0.22222222222222 0.11111111111111 0.29236949844033 6.941 > 73 74 Li 0.55555555555556 0.11111111111111 0.29236949844033 6.941 > 73 75 Li 0.88888888888889 0.11111111111111 0.29236949844033 6.941 > 73 76 Li 0.22222222222222 0.44444444444444 0.29236949844033 6.941 > 73 77 Li 0.55555555555556 0.44444444444444 0.29236949844033 6.941 > 73 78 Li 0.88888888888889 0.44444444444444 0.29236949844033 6.941 > 73 79 Li 0.22222222222222 0.77777777777778 0.29236949844033 6.941 > 73 80 Li 0.55555555555556 0.77777777777778 0.29236949844033 6.941 > 73 81 Li 0.88888888888889 0.77777777777778 0.29236949844033 6.941 > 73 82 Li 0.22222222222222 0.11111111111111 0.79236949844033 6.941 > 73 83 Li 0.55555555555556 0.11111111111111 0.79236949844033 6.941 > 73 84 Li 0.88888888888889 0.11111111111111 0.79236949844033 6.941 > 73 85 Li 0.22222222222222 0.44444444444444 0.79236949844033 6.941 > 73 86 Li 0.55555555555556 0.44444444444444 0.79236949844033 6.941 > 73 87 Li 0.88888888888889 0.44444444444444 0.79236949844033 6.941 > 73 88 Li 0.22222222222222 0.77777777777778 0.79236949844033 6.941 > 73 89 Li 0.55555555555556 0.77777777777778 0.79236949844033 6.941 > 73 90 Li 0.88888888888889 0.77777777777778 0.79236949844033 6.941 > 73 91 Li 0.11111111111111 0.22222222222222 0.04236949844033 6.941 > 91 92 Li 0.44444444444444 0.22222222222222 0.04236949844033 6.941 > 91 93 Li 0.77777777777778 0.22222222222222 0.04236949844033 6.941 > 91 94 Li 0.11111111111111 0.55555555555556 0.04236949844033 6.941 > 91 95 Li 0.44444444444444 0.55555555555556 0.04236949844033 6.941 > 91 96 Li 0.77777777777778 0.55555555555556 0.04236949844033 6.941 > 91 97 Li 0.11111111111111 0.88888888888889 0.04236949844033 6.941 > 91 98 Li 0.44444444444444 0.88888888888889 0.04236949844033 6.941 > 91 99 Li 0.77777777777778 0.88888888888889 0.04236949844033 6.941 > 91 100 Li 0.11111111111111 0.22222222222222 0.54236949844033 6.941 > 91 101 Li 0.44444444444444 0.22222222222222 0.54236949844033 6.941 > 91 102 Li 0.77777777777778 0.22222222222222 0.54236949844033 6.941 > 91 103 Li 0.11111111111111 0.55555555555556 0.54236949844033 6.941 > 91 104 Li 0.44444444444444 0.55555555555556 0.54236949844033 6.941 > 91 105 Li 0.77777777777778 0.55555555555556 0.54236949844033 6.941 > 91 106 Li 0.11111111111111 0.88888888888889 0.54236949844033 6.941 > 91 107 Li 0.44444444444444 0.88888888888889 0.54236949844033 6.941 > 91 108 Li 0.77777777777778 0.88888888888889 0.54236949844033 6.941 > 91 109 As 0.11111111111111 0.22222222222222 0.37500000000000 74.922 > 109 110 As 0.44444444444444 0.22222222222222 0.37500000000000 74.922 > 109 111 As 0.77777777777778 0.22222222222222 0.37500000000000 74.922 > 109 112 As 0.11111111111111 0.55555555555556 0.37500000000000 74.922 > 109 113 As 0.44444444444444 0.55555555555556 0.37500000000000 74.922 > 109 114 As 0.77777777777778 0.55555555555556 0.37500000000000 74.922 > 109 115 As 0.11111111111111 0.88888888888889 0.37500000000000 74.922 > 109 116 As 0.44444444444444 0.88888888888889 0.37500000000000 74.922 > 109 117 As 0.77777777777778 0.88888888888889 0.37500000000000 74.922 > 109 118 As 0.11111111111111 0.22222222222222 0.87500000000000 74.922 > 109 119 As 0.44444444444444 0.22222222222222 0.87500000000000 74.922 > 109 120 As 0.77777777777778 0.22222222222222 0.87500000000000 74.922 > 109 121 As 0.11111111111111 0.55555555555556 0.87500000000000 74.922 > 109 122 As 0.44444444444444 0.55555555555556 0.87500000000000 74.922 > 109 123 As 0.77777777777778 0.55555555555556 0.87500000000000 74.922 > 109 124 As 0.11111111111111 0.88888888888889 0.87500000000000 74.922 > 109 125 As 0.44444444444444 0.88888888888889 0.87500000000000 74.922 > 109 126 As 0.77777777777778 0.88888888888889 0.87500000000000 74.922 > 109 127 As 0.22222222222222 0.11111111111111 0.12500000000000 74.922 > 127 128 As 0.55555555555556 0.11111111111111 0.12500000000000 74.922 > 127 129 As 0.88888888888889 0.11111111111111 0.12500000000000 74.922 > 127 130 As 0.22222222222222 0.44444444444444 0.12500000000000 74.922 > 127 131 As 0.55555555555556 0.44444444444444 0.12500000000000 74.922 > 127 132 As 0.88888888888889 0.44444444444444 0.12500000000000 74.922 > 127 133 As 0.22222222222222 0.77777777777778 0.12500000000000 74.922 > 127 134 As 0.55555555555556 0.77777777777778 0.12500000000000 74.922 > 127 135 As 0.88888888888889 0.77777777777778 0.12500000000000 74.922 > 127 136 As 0.22222222222222 0.11111111111111 0.62500000000000 74.922 > 127 137 As 0.55555555555556 0.11111111111111 0.62500000000000 74.922 > 127 138 As 0.88888888888889 0.11111111111111 0.62500000000000 74.922 > 127 139 As 0.22222222222222 0.44444444444444 0.62500000000000 74.922 > 127 140 As 0.55555555555556 0.44444444444444 0.62500000000000 74.922 > 127 141 As 0.88888888888889 0.44444444444444 0.62500000000000 74.922 > 127 142 As 0.22222222222222 0.77777777777778 0.62500000000000 74.922 > 127 143 As 0.55555555555556 0.77777777777778 0.62500000000000 74.922 > 127 144 As 0.88888888888889 0.77777777777778 0.62500000000000 74.922 > 127----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 8.1097123 -0.0000000 0.0000000 0.0000000 8.1097123 0.0000000 0.0000000 0.0000000 7.9879549-------------------------- Born effective charges -------------------------- 1 Li 1.0113833 -0.0000000 0.0000000 0.0000000 1.0113833 0.0000000 0.0000000 0.0000000 0.4337651 2 Li 1.0113833 -0.0000000 0.0000000 0.0000000 1.0113833 0.0000000 0.0000000 0.0000000 0.4337651 3 Li 0.8010778 -0.0000000 0.0000000 0.0000000 0.8010778 0.0000000 0.0000000 0.0000000 1.0267774 4 Li 0.8010778 -0.0000000 0.0000000 0.0000000 0.8010778 0.0000000 0.0000000 0.0000000 1.0267774 5 Li 0.8010778 -0.0000000 0.0000000 0.0000000 0.8010778 0.0000000 0.0000000 0.0000000 1.0267774 6 Li 0.8010778 -0.0000000 0.0000000 0.0000000 0.8010778 0.0000000 0.0000000 0.0000000 1.0267774 7 As -2.6135389 0.0000000 0.0000000 0.0000000 -2.6135389 0.0000000 0.0000000 0.0000000 -2.4873198 8 As -2.6135389 0.0000000 0.0000000 0.0000000 -2.6135389 0.0000000 0.0000000 0.0000000 -2.4873198----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 37, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 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 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 18:38:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 18:38:48]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [3 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P6_3/mmc (194)------------------------------ primitive cell ------------------------------Lattice vectors: a 4.325041113990084 0.000000000000000 0.000000000000000 b -2.162520556995042 3.745595477127559 0.000000000000000 c 0.000000000000000 0.000000000000000 7.717364440000000Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 3 Li 0.33333333333333 0.66666666666667 0.41526100311933 6.941 4 Li 0.66666666666667 0.33333333333333 0.91526100311933 6.941 5 Li 0.66666666666667 0.33333333333333 0.58473899688067 6.941 6 Li 0.33333333333333 0.66666666666667 0.08473899688067 6.941 7 As 0.33333333333333 0.66666666666667 0.75000000000000 74.922 8 As 0.66666666666667 0.33333333333333 0.25000000000000 74.922-------------------------------- supercell ---------------------------------Lattice vectors: a 12.975123341970251 0.000000000000000 0.000000000000000 b -6.487561670985126 11.236786431382678 0.000000000000000 c 0.000000000000000 0.000000000000000 15.434728880000000Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.37500000000000 6.941 > 1 2 Li 0.33333333333333 0.00000000000000 0.37500000000000 6.941 > 1 3 Li 0.66666666666667 0.00000000000000 0.37500000000000 6.941 > 1 4 Li 0.00000000000000 0.33333333333333 0.37500000000000 6.941 > 1 5 Li 0.33333333333333 0.33333333333333 0.37500000000000 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.37500000000000 6.941 > 1 7 Li 0.00000000000000 0.66666666666667 0.37500000000000 6.941 > 1 8 Li 0.33333333333333 0.66666666666667 0.37500000000000 6.941 > 1 9 Li 0.66666666666667 0.66666666666667 0.37500000000000 6.941 > 1 10 Li 0.00000000000000 0.00000000000000 0.87500000000000 6.941 > 1 11 Li 0.33333333333333 0.00000000000000 0.87500000000000 6.941 > 1 12 Li 0.66666666666667 0.00000000000000 0.87500000000000 6.941 > 1 13 Li 0.00000000000000 0.33333333333333 0.87500000000000 6.941 > 1 14 Li 0.33333333333333 0.33333333333333 0.87500000000000 6.941 > 1 15 Li 0.66666666666667 0.33333333333333 0.87500000000000 6.941 > 1 16 Li 0.00000000000000 0.66666666666667 0.87500000000000 6.941 > 1 17 Li 0.33333333333333 0.66666666666667 0.87500000000000 6.941 > 1 18 Li 0.66666666666667 0.66666666666667 0.87500000000000 6.941 > 1 19 Li 0.00000000000000 0.00000000000000 0.12500000000000 6.941 > 19 20 Li 0.33333333333333 0.00000000000000 0.12500000000000 6.941 > 19 21 Li 0.66666666666667 0.00000000000000 0.12500000000000 6.941 > 19 22 Li 0.00000000000000 0.33333333333333 0.12500000000000 6.941 > 19 23 Li 0.33333333333333 0.33333333333333 0.12500000000000 6.941 > 19 24 Li 0.66666666666667 0.33333333333333 0.12500000000000 6.941 > 19 25 Li 0.00000000000000 0.66666666666667 0.12500000000000 6.941 > 19 26 Li 0.33333333333333 0.66666666666667 0.12500000000000 6.941 > 19 27 Li 0.66666666666667 0.66666666666667 0.12500000000000 6.941 > 19 28 Li 0.00000000000000 0.00000000000000 0.62500000000000 6.941 > 19 29 Li 0.33333333333333 0.00000000000000 0.62500000000000 6.941 > 19 30 Li 0.66666666666667 0.00000000000000 0.62500000000000 6.941 > 19 31 Li 0.00000000000000 0.33333333333333 0.62500000000000 6.941 > 19 32 Li 0.33333333333333 0.33333333333333 0.62500000000000 6.941 > 19 33 Li 0.66666666666667 0.33333333333333 0.62500000000000 6.941 > 19 34 Li 0.00000000000000 0.66666666666667 0.62500000000000 6.941 > 19 35 Li 0.33333333333333 0.66666666666667 0.62500000000000 6.941 > 19 36 Li 0.66666666666667 0.66666666666667 0.62500000000000 6.941 > 19 37 Li 0.11111111111111 0.22222222222222 0.20763050155967 6.941 > 37 38 Li 0.44444444444444 0.22222222222222 0.20763050155967 6.941 > 37 39 Li 0.77777777777778 0.22222222222222 0.20763050155967 6.941 > 37 40 Li 0.11111111111111 0.55555555555556 0.20763050155967 6.941 > 37 41 Li 0.44444444444444 0.55555555555556 0.20763050155967 6.941 > 37 42 Li 0.77777777777778 0.55555555555556 0.20763050155967 6.941 > 37 43 Li 0.11111111111111 0.88888888888889 0.20763050155967 6.941 > 37 44 Li 0.44444444444444 0.88888888888889 0.20763050155967 6.941 > 37 45 Li 0.77777777777778 0.88888888888889 0.20763050155967 6.941 > 37 46 Li 0.11111111111111 0.22222222222222 0.70763050155967 6.941 > 37 47 Li 0.44444444444444 0.22222222222222 0.70763050155967 6.941 > 37 48 Li 0.77777777777778 0.22222222222222 0.70763050155967 6.941 > 37 49 Li 0.11111111111111 0.55555555555556 0.70763050155967 6.941 > 37 50 Li 0.44444444444444 0.55555555555556 0.70763050155967 6.941 > 37 51 Li 0.77777777777778 0.55555555555556 0.70763050155967 6.941 > 37 52 Li 0.11111111111111 0.88888888888889 0.70763050155967 6.941 > 37 53 Li 0.44444444444444 0.88888888888889 0.70763050155967 6.941 > 37 54 Li 0.77777777777778 0.88888888888889 0.70763050155967 6.941 > 37 55 Li 0.22222222222222 0.11111111111111 0.45763050155967 6.941 > 55 56 Li 0.55555555555556 0.11111111111111 0.45763050155967 6.941 > 55 57 Li 0.88888888888889 0.11111111111111 0.45763050155967 6.941 > 55 58 Li 0.22222222222222 0.44444444444444 0.45763050155967 6.941 > 55 59 Li 0.55555555555556 0.44444444444444 0.45763050155967 6.941 > 55 60 Li 0.88888888888889 0.44444444444444 0.45763050155967 6.941 > 55 61 Li 0.22222222222222 0.77777777777778 0.45763050155967 6.941 > 55 62 Li 0.55555555555556 0.77777777777778 0.45763050155967 6.941 > 55 63 Li 0.88888888888889 0.77777777777778 0.45763050155967 6.941 > 55 64 Li 0.22222222222222 0.11111111111111 0.95763050155967 6.941 > 55 65 Li 0.55555555555556 0.11111111111111 0.95763050155967 6.941 > 55 66 Li 0.88888888888889 0.11111111111111 0.95763050155967 6.941 > 55 67 Li 0.22222222222222 0.44444444444444 0.95763050155967 6.941 > 55 68 Li 0.55555555555556 0.44444444444444 0.95763050155967 6.941 > 55 69 Li 0.88888888888889 0.44444444444444 0.95763050155967 6.941 > 55 70 Li 0.22222222222222 0.77777777777778 0.95763050155967 6.941 > 55 71 Li 0.55555555555556 0.77777777777778 0.95763050155967 6.941 > 55 72 Li 0.88888888888889 0.77777777777778 0.95763050155967 6.941 > 55 73 Li 0.22222222222222 0.11111111111111 0.29236949844033 6.941 > 73 74 Li 0.55555555555556 0.11111111111111 0.29236949844033 6.941 > 73 75 Li 0.88888888888889 0.11111111111111 0.29236949844033 6.941 > 73 76 Li 0.22222222222222 0.44444444444444 0.29236949844033 6.941 > 73 77 Li 0.55555555555556 0.44444444444444 0.29236949844033 6.941 > 73 78 Li 0.88888888888889 0.44444444444444 0.29236949844033 6.941 > 73 79 Li 0.22222222222222 0.77777777777778 0.29236949844033 6.941 > 73 80 Li 0.55555555555556 0.77777777777778 0.29236949844033 6.941 > 73 81 Li 0.88888888888889 0.77777777777778 0.29236949844033 6.941 > 73 82 Li 0.22222222222222 0.11111111111111 0.79236949844033 6.941 > 73 83 Li 0.55555555555556 0.11111111111111 0.79236949844033 6.941 > 73 84 Li 0.88888888888889 0.11111111111111 0.79236949844033 6.941 > 73 85 Li 0.22222222222222 0.44444444444444 0.79236949844033 6.941 > 73 86 Li 0.55555555555556 0.44444444444444 0.79236949844033 6.941 > 73 87 Li 0.88888888888889 0.44444444444444 0.79236949844033 6.941 > 73 88 Li 0.22222222222222 0.77777777777778 0.79236949844033 6.941 > 73 89 Li 0.55555555555556 0.77777777777778 0.79236949844033 6.941 > 73 90 Li 0.88888888888889 0.77777777777778 0.79236949844033 6.941 > 73 91 Li 0.11111111111111 0.22222222222222 0.04236949844033 6.941 > 91 92 Li 0.44444444444444 0.22222222222222 0.04236949844033 6.941 > 91 93 Li 0.77777777777778 0.22222222222222 0.04236949844033 6.941 > 91 94 Li 0.11111111111111 0.55555555555556 0.04236949844033 6.941 > 91 95 Li 0.44444444444444 0.55555555555556 0.04236949844033 6.941 > 91 96 Li 0.77777777777778 0.55555555555556 0.04236949844033 6.941 > 91 97 Li 0.11111111111111 0.88888888888889 0.04236949844033 6.941 > 91 98 Li 0.44444444444444 0.88888888888889 0.04236949844033 6.941 > 91 99 Li 0.77777777777778 0.88888888888889 0.04236949844033 6.941 > 91 100 Li 0.11111111111111 0.22222222222222 0.54236949844033 6.941 > 91 101 Li 0.44444444444444 0.22222222222222 0.54236949844033 6.941 > 91 102 Li 0.77777777777778 0.22222222222222 0.54236949844033 6.941 > 91 103 Li 0.11111111111111 0.55555555555556 0.54236949844033 6.941 > 91 104 Li 0.44444444444444 0.55555555555556 0.54236949844033 6.941 > 91 105 Li 0.77777777777778 0.55555555555556 0.54236949844033 6.941 > 91 106 Li 0.11111111111111 0.88888888888889 0.54236949844033 6.941 > 91 107 Li 0.44444444444444 0.88888888888889 0.54236949844033 6.941 > 91 108 Li 0.77777777777778 0.88888888888889 0.54236949844033 6.941 > 91 109 As 0.11111111111111 0.22222222222222 0.37500000000000 74.922 > 109 110 As 0.44444444444444 0.22222222222222 0.37500000000000 74.922 > 109 111 As 0.77777777777778 0.22222222222222 0.37500000000000 74.922 > 109 112 As 0.11111111111111 0.55555555555556 0.37500000000000 74.922 > 109 113 As 0.44444444444444 0.55555555555556 0.37500000000000 74.922 > 109 114 As 0.77777777777778 0.55555555555556 0.37500000000000 74.922 > 109 115 As 0.11111111111111 0.88888888888889 0.37500000000000 74.922 > 109 116 As 0.44444444444444 0.88888888888889 0.37500000000000 74.922 > 109 117 As 0.77777777777778 0.88888888888889 0.37500000000000 74.922 > 109 118 As 0.11111111111111 0.22222222222222 0.87500000000000 74.922 > 109 119 As 0.44444444444444 0.22222222222222 0.87500000000000 74.922 > 109 120 As 0.77777777777778 0.22222222222222 0.87500000000000 74.922 > 109 121 As 0.11111111111111 0.55555555555556 0.87500000000000 74.922 > 109 122 As 0.44444444444444 0.55555555555556 0.87500000000000 74.922 > 109 123 As 0.77777777777778 0.55555555555556 0.87500000000000 74.922 > 109 124 As 0.11111111111111 0.88888888888889 0.87500000000000 74.922 > 109 125 As 0.44444444444444 0.88888888888889 0.87500000000000 74.922 > 109 126 As 0.77777777777778 0.88888888888889 0.87500000000000 74.922 > 109 127 As 0.22222222222222 0.11111111111111 0.12500000000000 74.922 > 127 128 As 0.55555555555556 0.11111111111111 0.12500000000000 74.922 > 127 129 As 0.88888888888889 0.11111111111111 0.12500000000000 74.922 > 127 130 As 0.22222222222222 0.44444444444444 0.12500000000000 74.922 > 127 131 As 0.55555555555556 0.44444444444444 0.12500000000000 74.922 > 127 132 As 0.88888888888889 0.44444444444444 0.12500000000000 74.922 > 127 133 As 0.22222222222222 0.77777777777778 0.12500000000000 74.922 > 127 134 As 0.55555555555556 0.77777777777778 0.12500000000000 74.922 > 127 135 As 0.88888888888889 0.77777777777778 0.12500000000000 74.922 > 127 136 As 0.22222222222222 0.11111111111111 0.62500000000000 74.922 > 127 137 As 0.55555555555556 0.11111111111111 0.62500000000000 74.922 > 127 138 As 0.88888888888889 0.11111111111111 0.62500000000000 74.922 > 127 139 As 0.22222222222222 0.44444444444444 0.62500000000000 74.922 > 127 140 As 0.55555555555556 0.44444444444444 0.62500000000000 74.922 > 127 141 As 0.88888888888889 0.44444444444444 0.62500000000000 74.922 > 127 142 As 0.22222222222222 0.77777777777778 0.62500000000000 74.922 > 127 143 As 0.55555555555556 0.77777777777778 0.62500000000000 74.922 > 127 144 As 0.88888888888889 0.77777777777778 0.62500000000000 74.922 > 127----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 8.1097123 -0.0000000 0.0000000 0.0000000 8.1097123 0.0000000 0.0000000 0.0000000 7.9879549-------------------------- Born effective charges -------------------------- 1 Li 1.0113833 -0.0000000 0.0000000 0.0000000 1.0113833 0.0000000 0.0000000 0.0000000 0.4337651 2 Li 1.0113833 -0.0000000 0.0000000 0.0000000 1.0113833 0.0000000 0.0000000 0.0000000 0.4337651 3 Li 0.8010778 -0.0000000 0.0000000 0.0000000 0.8010778 0.0000000 0.0000000 0.0000000 1.0267774 4 Li 0.8010778 -0.0000000 0.0000000 0.0000000 0.8010778 0.0000000 0.0000000 0.0000000 1.0267774 5 Li 0.8010778 -0.0000000 0.0000000 0.0000000 0.8010778 0.0000000 0.0000000 0.0000000 1.0267774 6 Li 0.8010778 -0.0000000 0.0000000 0.0000000 0.8010778 0.0000000 0.0000000 0.0000000 1.0267774 7 As -2.6135389 0.0000000 0.0000000 0.0000000 -2.6135389 0.0000000 0.0000000 0.0000000 -2.4873198 8 As -2.6135389 0.0000000 0.0000000 0.0000000 -2.6135389 0.0000000 0.0000000 0.0000000 -2.4873198----------------------------------------------------------------------------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 6 ]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: 0.83, Number of G-points: 313, Lambda: 0.25Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/84) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 84Calculating 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 2.442 ( 0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 0.000) 0.000 4.247 ( 0.000 0.000 0.000) 0.000 5.368 ( 0.000 0.000 0.000) 0.000 5.936 ( 0.000 0.000 0.000) 0.000 6.531 ( 0.000 0.000 0.000) 0.000 6.531 ( 0.000 0.000 0.000) 0.000 7.223 ( 0.000 0.000 0.000) 0.000 7.223 ( 0.000 0.000 0.000) 0.000 9.216 ( 0.000 0.000 0.000) 0.000 9.216 ( 0.000 0.000 0.000) 0.000 9.226 ( 0.000 0.000 0.000) 0.000 9.226 ( 0.000 0.000 0.000) 0.000 9.319 ( 0.000 0.000 0.000) 0.000 10.170 ( 0.000 0.000 0.000) 0.000 13.224 ( 0.000 0.000 0.000) 0.000 13.224 ( 0.000 0.000 0.000) 0.000 13.318 ( 0.000 0.000 0.000) 0.000 13.321 ( 0.000 0.000 0.000) 0.000 13.321 ( 0.000 0.000 0.000) 0.000 14.063 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/84) =======================q-point: ( 0.08 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.597 ( 24.540 14.168 0.000) 28.336 0.725 ( 30.168 17.418 0.000) 34.835 1.211 ( 49.961 28.845 0.000) 57.690 2.484 ( 3.461 1.998 0.000) 3.996 2.644 ( 16.081 9.284 0.000) 18.569 4.217 ( -2.560 -1.478 0.000) 2.956 5.291 ( -10.157 -5.864 0.000) 11.728 5.482 ( -21.818 -12.597 0.000) 25.194 6.498 ( -2.691 -1.553 0.000) 3.107 6.974 ( 24.276 14.016 0.000) 28.031 7.165 ( -4.917 -2.839 0.000) 5.677 8.667 ( -12.565 -7.254 0.000) 14.508 8.974 ( -10.842 -6.260 0.000) 12.519 9.171 ( -3.500 -2.021 0.000) 4.042 9.270 ( 3.554 2.052 0.000) 4.104 9.325 ( 5.291 3.055 0.000) 6.110 9.594 ( 13.113 7.571 0.000) 15.141 10.161 ( -0.732 -0.423 0.000) 0.845 13.176 ( -10.429 -6.021 0.000) 12.042 13.225 ( 0.324 0.187 0.000) 0.374 13.344 ( 1.645 0.950 0.000) 1.900 13.357 ( 2.503 1.445 0.000) 2.890 13.702 ( 5.495 3.173 0.000) 6.346 14.066 ( 0.652 0.377 0.000) 0.753======================= Grid point 2 (3/84) =======================q-point: ( 0.15 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.150 ( 21.811 12.593 0.000) 25.185 1.421 ( 28.352 16.369 0.000) 32.738 2.344 ( 45.010 25.986 0.000) 51.973 2.599 ( 6.042 3.489 0.000) 6.977 3.139 ( 24.175 13.957 0.000) 27.914 4.121 ( -5.788 -3.342 0.000) 6.683 4.734 ( -27.230 -15.721 0.000) 31.442 5.227 ( -8.313 -4.799 0.000) 9.599 6.411 ( -4.398 -2.539 0.000) 5.078 6.989 ( -9.870 -5.698 0.000) 11.396 7.486 ( 17.457 10.079 0.000) 20.158 8.361 ( -12.432 -7.178 0.000) 14.356 8.786 ( -4.175 -2.410 0.000) 4.821 9.071 ( -4.387 -2.533 0.000) 5.065 9.384 ( -0.800 -0.462 0.000) 0.923 9.384 ( 5.811 3.355 0.000) 6.710 9.895 ( 12.094 6.983 0.000) 13.965 10.139 ( -0.971 -0.561 0.000) 1.122 12.869 ( -14.967 -8.641 0.000) 17.283 13.242 ( 1.006 0.581 0.000) 1.161 13.367 ( -0.213 -0.123 0.000) 0.246 13.415 ( 1.960 1.131 0.000) 2.263 13.834 ( 5.114 2.953 0.000) 5.905 14.126 ( 5.085 2.936 0.000) 5.871======================= Grid point 3 (4/84) =======================q-point: ( 0.23 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.624 ( 18.065 10.430 0.000) 20.860 2.061 ( 25.437 14.686 0.000) 29.372 2.759 ( 7.092 4.094 0.000) 8.189 3.319 ( 36.737 21.210 0.000) 42.420 3.731 ( 24.786 14.310 0.000) 28.620 3.894 ( -15.871 -9.163 0.000) 18.326 4.174 ( -16.866 -9.737 0.000) 19.475 4.984 ( -12.286 -7.093 0.000) 14.187 6.299 ( -4.838 -2.793 0.000) 5.587 6.699 ( -14.514 -8.380 0.000) 16.759 7.767 ( 6.583 3.801 0.000) 7.601 8.101 ( -9.124 -5.268 0.000) 10.536 8.798 ( 4.637 2.677 0.000) 5.354 8.986 ( -2.463 -1.422 0.000) 2.844 9.289 ( -6.791 -3.921 0.000) 7.842 9.532 ( 6.345 3.664 0.000) 7.327 10.115 ( 0.385 0.222 0.000) 0.445 10.172 ( 9.856 5.691 0.000) 11.381 12.489 ( -16.541 -9.550 0.000) 19.100 13.261 ( 0.369 0.213 0.000) 0.426 13.327 ( -2.871 -1.658 0.000) 3.316 13.440 ( 0.119 0.069 0.000) 0.138 13.931 ( 3.020 1.744 0.000) 3.487 14.308 ( 9.600 5.543 0.000) 11.086======================= Grid point 4 (5/84) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.007 ( 14.391 8.309 0.000) 16.618 2.619 ( 21.374 12.340 0.000) 24.681 2.922 ( 6.460 3.730 0.000) 7.459 3.405 ( -21.905 -12.647 0.000) 25.294 3.924 ( -7.030 -4.059 0.000) 8.118 4.063 ( 25.729 14.855 0.000) 29.710 4.274 ( 20.237 11.684 0.000) 23.368 4.654 ( -15.157 -8.751 0.000) 17.502 6.190 ( -4.220 -2.437 0.000) 4.873 6.316 ( -17.174 -9.915 0.000) 19.831 7.854 ( 1.988 1.148 0.000) 2.295 7.939 ( -4.467 -2.579 0.000) 5.159 8.938 ( 5.750 3.320 0.000) 6.639 8.959 ( 0.083 0.048 0.000) 0.095 9.090 ( -9.298 -5.368 0.000) 10.736 9.674 ( 5.440 3.141 0.000) 6.281 10.121 ( 0.764 0.441 0.000) 0.882 10.401 ( 8.805 5.084 0.000) 10.167 12.112 ( -14.647 -8.456 0.000) 16.913 13.249 ( -3.367 -1.944 0.000) 3.888 13.254 ( -0.907 -0.524 0.000) 1.048 13.423 ( -1.383 -0.799 0.000) 1.597 13.977 ( 0.908 0.524 0.000) 1.049 14.545 ( 9.711 5.606 0.000) 11.213======================= Grid point 5 (6/84) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.310 ( 11.043 6.375 0.000) 12.751 2.930 ( -17.246 -9.957 0.000) 19.914 3.031 ( 7.946 4.588 0.000) 9.175 3.084 ( 12.039 6.951 0.000) 13.902 3.805 ( -2.856 -1.649 0.000) 3.298 4.288 ( -15.087 -8.710 0.000) 17.421 4.542 ( 14.940 8.626 0.000) 17.252 4.658 ( 11.682 6.745 0.000) 13.489 5.920 ( -15.285 -8.825 0.000) 17.650 6.105 ( -2.846 -1.643 0.000) 3.286 7.883 ( -0.635 -0.366 0.000) 0.733 7.891 ( 1.323 0.764 0.000) 1.528 8.884 ( -7.393 -4.269 0.000) 8.537 8.978 ( 1.212 0.699 0.000) 1.399 9.038 ( 2.657 1.534 0.000) 3.069 9.782 ( 3.591 2.073 0.000) 4.146 10.149 ( 1.344 0.776 0.000) 1.552 10.579 ( 6.038 3.486 0.000) 6.972 11.818 ( -9.761 -5.636 0.000) 11.271 13.179 ( -2.439 -1.408 0.000) 2.816 13.225 ( -1.375 -0.794 0.000) 1.588 13.384 ( -1.728 -0.997 0.000) 1.995 13.979 ( -0.512 -0.296 0.000) 0.591 14.745 ( 6.807 3.930 0.000) 7.860======================= Grid point 6 (7/84) =======================q-point: ( 0.46 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.512 ( 5.255 3.034 0.000) 6.068 2.631 ( -7.200 -4.157 0.000) 8.314 3.114 ( 1.531 0.884 0.000) 1.768 3.340 ( 6.195 3.577 0.000) 7.154 3.802 ( 2.917 1.684 0.000) 3.368 3.974 ( -10.483 -6.052 0.000) 12.104 4.786 ( 5.811 3.355 0.000) 6.710 4.825 ( 2.538 1.465 0.000) 2.931 5.646 ( -6.564 -3.790 0.000) 7.580 6.059 ( -1.003 -0.579 0.000) 1.158 7.885 ( 0.304 0.176 0.000) 0.351 7.915 ( 0.580 0.335 0.000) 0.669 8.762 ( -2.665 -1.539 0.000) 3.077 9.003 ( 0.637 0.368 0.000) 0.735 9.073 ( 0.576 0.333 0.000) 0.665 9.840 ( 1.247 0.720 0.000) 1.440 10.174 ( 0.636 0.367 0.000) 0.735 10.679 ( 2.172 1.254 0.000) 2.508 11.661 ( -3.352 -1.935 0.000) 3.871 13.139 ( -0.884 -0.510 0.000) 1.021 13.199 ( -0.619 -0.357 0.000) 0.714 13.352 ( -0.786 -0.454 0.000) 0.908 13.965 ( -0.446 -0.258 0.000) 0.515 14.856 ( 2.415 1.394 0.000) 2.789======================= Grid point 14 (8/84) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.009 ( 13.139 22.757 0.000) 26.278 1.261 ( 17.475 30.267 0.000) 34.949 2.031 ( 25.881 44.828 0.000) 51.763 2.642 ( 5.827 10.093 0.000) 11.654 2.926 ( 11.536 19.982 0.000) 23.073 4.155 ( -2.645 -4.582 0.000) 5.291 5.016 ( -14.079 -24.385 0.000) 28.158 5.127 ( -8.470 -14.671 0.000) 16.940 6.515 ( 1.432 2.480 0.000) 2.863 7.060 ( -4.306 -7.458 0.000) 8.612 7.335 ( 10.264 17.778 0.000) 20.529 8.401 ( -8.956 -15.512 0.000) 17.912 8.786 ( -5.648 -9.782 0.000) 11.295 9.098 ( -3.262 -5.650 0.000) 6.524 9.393 ( 5.435 9.414 0.000) 10.870 9.414 ( 2.245 3.888 0.000) 4.490 9.803 ( 6.465 11.197 0.000) 12.929 10.145 ( -0.601 -1.040 0.000) 1.201 13.046 ( -5.708 -9.887 0.000) 11.417 13.080 ( -5.254 -9.101 0.000) 10.509 13.372 ( 1.811 3.137 0.000) 3.622 13.479 ( 4.086 7.077 0.000) 8.172 13.796 ( 2.948 5.106 0.000) 5.896 14.088 ( 1.317 2.281 0.000) 2.634======================= Grid point 15 (9/84) =======================q-point: ( 0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.469 ( 14.692 17.311 0.000) 22.705 1.883 ( 18.923 26.155 0.000) 32.283 2.771 ( 7.434 16.084 0.000) 17.718 3.013 ( 24.608 32.234 0.000) 40.554 3.434 ( 22.951 15.291 0.000) 27.579 4.024 ( -6.747 -5.753 0.000) 8.867 4.444 ( -25.734 -12.441 0.000) 28.583 4.839 ( 0.877 -29.695 0.000) 29.708 6.550 ( -7.711 13.477 0.000) 15.527 6.852 ( -10.400 -7.696 0.000) 12.938 7.634 ( 10.242 3.598 0.000) 10.855 8.101 ( -5.796 -15.711 0.000) 16.746 8.640 ( 1.839 -10.181 0.000) 10.346 8.962 ( -3.518 -7.911 0.000) 8.658 9.437 ( -4.383 4.088 0.000) 5.994 9.619 ( 2.906 17.919 0.000) 18.153 10.034 ( 9.597 5.932 0.000) 11.282 10.124 ( -0.447 -0.891 0.000) 0.996 12.710 ( -17.770 -6.845 0.000) 19.043 12.980 ( 5.924 -18.056 0.000) 19.003 13.428 ( 1.007 1.921 0.000) 2.169 13.594 ( -3.038 12.288 0.000) 12.658 13.892 ( 3.016 2.389 0.000) 3.848 14.188 ( 7.353 3.211 0.000) 8.024======================= Grid point 16 (10/84) =======================q-point: ( 0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.873 ( 12.936 13.317 0.000) 18.566 2.455 ( 17.253 22.001 0.000) 27.959 2.975 ( 0.307 16.165 0.000) 16.168 3.692 ( -23.862 -10.773 0.000) 26.181 3.783 ( 25.812 22.529 0.000) 34.261 3.994 ( 23.407 11.316 0.000) 25.999 3.996 ( -8.603 -8.702 0.000) 12.237 4.551 ( 0.777 -29.085 0.000) 29.095 6.502 ( -15.993 18.356 0.000) 24.346 6.535 ( -16.138 -7.410 0.000) 17.758 7.780 ( 6.510 -2.468 0.000) 6.962 7.893 ( -0.570 -13.374 0.000) 13.386 8.647 ( 11.914 -13.901 0.000) 18.308 8.824 ( -0.812 -11.430 0.000) 11.459 9.359 ( -9.901 7.012 0.000) 12.133 9.819 ( -2.810 19.328 0.000) 19.531 10.115 ( 0.338 0.220 0.000) 0.403 10.278 ( 11.265 4.973 0.000) 12.314 12.317 ( -17.451 -7.254 0.000) 18.899 12.902 ( 7.331 -20.112 0.000) 21.406 13.438 ( -0.874 -0.226 0.000) 0.903 13.626 ( -9.078 15.664 0.000) 18.104 13.946 ( 2.002 -0.444 0.000) 2.051 14.397 ( 11.336 3.218 0.000) 11.783======================= Grid point 17 (11/84) =======================q-point: ( 0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.204 ( 10.513 10.473 0.000) 14.839 2.933 ( 13.329 16.971 0.000) 21.580 3.111 ( -21.166 -18.862 0.000) 28.351 3.129 ( -1.210 15.782 0.000) 15.828 3.842 ( -3.713 -3.345 0.000) 4.998 4.271 ( -2.311 -22.464 0.000) 22.582 4.352 ( 17.771 12.443 0.000) 21.694 4.462 ( 17.823 6.721 0.000) 19.048 6.152 ( -18.278 -5.798 0.000) 19.176 6.378 ( -17.262 16.611 0.000) 23.956 7.808 ( 3.803 -9.084 0.000) 9.847 7.850 ( 4.089 -1.285 0.000) 4.286 8.691 ( 1.221 -15.300 0.000) 15.349 8.733 ( 15.197 -17.996 0.000) 23.554 9.265 ( -10.389 11.061 0.000) 15.175 9.914 ( -4.554 13.061 0.000) 13.832 10.137 ( 0.907 1.218 0.000) 1.519 10.522 ( 7.872 8.208 0.000) 11.373 11.968 ( -13.650 -5.649 0.000) 14.773 12.830 ( 8.232 -20.722 0.000) 22.298 13.403 ( -1.798 -1.200 0.000) 2.162 13.608 ( -11.428 16.880 0.000) 20.385 13.956 ( 1.040 -2.589 0.000) 2.790 14.622 ( 10.185 2.050 0.000) 10.389======================= Grid point 18 (12/84) =======================q-point: ( 0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.453 ( 6.532 6.362 0.000) 9.118 2.625 ( -8.074 -20.727 0.000) 22.244 3.190 ( -1.346 11.436 0.000) 11.515 3.319 ( 4.993 13.846 0.000) 14.719 3.771 ( -0.592 -3.762 0.000) 3.808 4.029 ( -4.871 -10.313 0.000) 11.405 4.681 ( 9.950 4.204 0.000) 10.801 4.742 ( 8.599 1.869 0.000) 8.800 5.813 ( -14.302 -1.208 0.000) 14.352 6.258 ( -13.117 13.695 0.000) 18.963 7.820 ( 4.828 -5.042 0.000) 6.981 7.901 ( 1.953 0.425 0.000) 1.998 8.566 ( 3.957 -16.899 0.000) 17.356 8.799 ( 13.997 -19.960 0.000) 24.378 9.223 ( -8.424 12.792 0.000) 15.317 9.948 ( -3.883 8.727 0.000) 9.552 10.160 ( 0.837 0.068 0.000) 0.840 10.703 ( 1.895 9.242 0.000) 9.435 11.734 ( -7.531 -2.587 0.000) 7.963 12.775 ( 9.499 -20.417 0.000) 22.518 13.362 ( -1.275 -0.837 0.000) 1.525 13.577 ( -11.578 17.414 0.000) 20.911 13.939 ( 0.871 -3.466 0.000) 3.574 14.783 ( 6.408 -0.101 0.000) 6.409======================= Grid point 19 (13/84) =======================q-point: ( 0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.413 ( 9.554 -16.548 0.000) 19.108 2.576 ( -1.609 2.787 0.000) 3.218 3.230 ( -5.721 9.910 0.000) 11.443 3.447 ( -3.796 6.575 0.000) 7.593 3.742 ( 4.980 -8.625 0.000) 9.960 3.928 ( -2.192 3.797 0.000) 4.384 4.795 ( 1.854 -3.211 0.000) 3.707 4.820 ( 0.609 -1.055 0.000) 1.218 5.670 ( -3.539 6.129 0.000) 7.078 6.209 ( -8.055 13.951 0.000) 16.109 7.843 ( 2.419 -4.190 0.000) 4.838 7.922 ( -0.166 0.287 0.000) 0.332 8.510 ( 9.017 -15.618 0.000) 18.034 8.821 ( 12.080 -20.924 0.000) 24.161 9.215 ( -7.506 13.002 0.000) 15.013 9.958 ( -4.130 7.153 0.000) 8.260 10.168 ( 0.580 -1.005 0.000) 1.161 10.769 ( -4.179 7.238 0.000) 8.358 11.654 ( -0.681 1.179 0.000) 1.362 12.754 ( 11.271 -19.523 0.000) 22.543 13.346 ( 0.003 -0.005 0.000) 0.005 13.562 ( -10.476 18.145 0.000) 20.952 13.927 ( 1.816 -3.145 0.000) 3.632 14.841 ( 1.623 -2.811 0.000) 3.245======================= Grid point 29 (14/84) =======================q-point: ( 0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.826 ( 9.754 16.895 0.000) 19.509 2.423 ( 14.703 25.467 0.000) 29.407 3.109 ( 8.700 15.069 0.000) 17.400 3.663 ( 17.233 29.849 0.000) 34.466 3.792 ( 11.342 19.645 0.000) 22.684 3.909 ( -3.021 -5.233 0.000) 6.042 4.095 ( -19.537 -33.839 0.000) 39.074 4.251 ( -7.802 -13.514 0.000) 15.604 6.662 ( -6.450 -11.172 0.000) 12.901 6.834 ( 6.644 11.508 0.000) 13.288 7.641 ( -1.040 -1.802 0.000) 2.080 7.797 ( -7.252 -12.560 0.000) 14.504 8.449 ( -4.125 -7.145 0.000) 8.250 8.778 ( -5.443 -9.428 0.000) 10.887 9.493 ( 0.549 0.950 0.000) 1.097 10.018 ( 9.149 15.846 0.000) 18.298 10.119 ( 1.784 3.090 0.000) 3.568 10.132 ( 2.573 4.456 0.000) 5.145 12.563 ( -8.236 -14.265 0.000) 16.472 12.605 ( -6.345 -10.990 0.000) 12.691 13.446 ( -0.182 -0.315 0.000) 0.364 13.818 ( 4.871 8.437 0.000) 9.742 13.925 ( 0.370 0.641 0.000) 0.740 14.278 ( 3.616 6.263 0.000) 7.232======================= Grid point 30 (15/84) =======================q-point: ( 0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.151 ( 9.190 13.395 0.000) 16.244 2.908 ( 12.467 21.402 0.000) 24.768 3.297 ( -26.920 -31.751 0.000) 41.627 3.357 ( -0.280 18.975 0.000) 18.977 3.855 ( -1.056 -3.004 0.000) 3.184 4.044 ( 0.270 -16.693 0.000) 16.695 4.198 ( 15.149 13.367 0.000) 20.203 4.215 ( 17.143 14.491 0.000) 22.447 6.391 ( -13.173 -6.713 0.000) 14.785 6.922 ( -16.616 20.962 0.000) 26.748 7.619 ( 1.730 -11.913 0.000) 12.038 7.654 ( 11.411 -10.194 0.000) 15.301 8.357 ( 4.619 -12.390 0.000) 13.223 8.584 ( -4.222 -11.745 0.000) 12.481 9.486 ( -4.096 4.890 0.000) 6.379 10.070 ( -1.954 2.133 0.000) 2.893 10.166 ( -1.477 4.039 0.000) 4.300 10.463 ( 11.797 15.333 0.000) 19.346 12.185 ( -16.925 -5.951 0.000) 17.941 12.494 ( 6.068 -18.823 0.000) 19.777 13.419 ( -1.438 -1.444 0.000) 2.038 13.910 ( -0.738 -2.610 0.000) 2.712 13.928 ( -4.314 12.698 0.000) 13.411 14.450 ( 9.810 2.273 0.000) 10.070======================= Grid point 31 (16/84) =======================q-point: ( 0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.415 ( 4.622 5.590 0.000) 7.253 2.544 ( -14.370 -31.986 0.000) 35.066 3.287 ( 6.933 17.326 0.000) 18.661 3.505 ( -4.271 18.666 0.000) 19.148 3.737 ( -4.094 -10.910 0.000) 11.653 3.981 ( 2.338 -0.907 0.000) 2.508 4.524 ( 12.019 2.900 0.000) 12.363 4.589 ( 11.572 6.942 0.000) 13.495 6.089 ( -15.614 -0.132 0.000) 15.615 6.750 ( -22.069 17.937 0.000) 28.439 7.610 ( 8.822 -9.196 0.000) 12.744 7.799 ( 11.024 -4.152 0.000) 11.780 8.336 ( 10.421 -18.707 0.000) 21.414 8.386 ( -2.490 -14.757 0.000) 14.965 9.466 ( -5.600 8.301 0.000) 10.014 10.061 ( -1.556 2.414 0.000) 2.872 10.163 ( -1.177 0.427 0.000) 1.252 10.772 ( 5.065 14.892 0.000) 15.730 11.876 ( -11.779 -3.404 0.000) 12.261 12.422 ( 7.375 -18.491 0.000) 19.907 13.378 ( -1.455 -0.921 0.000) 1.722 13.852 ( -1.735 -3.382 0.000) 3.801 13.954 ( -6.862 12.536 0.000) 14.291 14.635 ( 9.238 -0.667 0.000) 9.262======================= Grid point 32 (17/84) =======================q-point: ( 0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.999 ( 3.882 -36.260 0.000) 36.467 2.628 ( 2.106 7.884 0.000) 8.161 3.476 ( -4.712 15.686 0.000) 16.378 3.569 ( 0.971 -12.571 0.000) 12.608 3.606 ( -3.326 13.211 0.000) 13.623 4.027 ( -1.735 6.480 0.000) 6.708 4.681 ( 6.401 -3.863 0.000) 7.476 4.769 ( 4.548 0.594 0.000) 4.587 5.881 ( -10.995 7.804 0.000) 13.483 6.585 ( -15.274 17.199 0.000) 23.002 7.699 ( 8.158 -6.285 0.000) 10.298 7.913 ( 3.117 0.727 0.000) 3.201 8.217 ( 3.359 -17.031 0.000) 17.359 8.333 ( 13.902 -24.134 0.000) 27.851 9.458 ( -5.850 9.929 0.000) 11.525 10.063 ( -1.494 3.031 0.000) 3.379 10.144 ( 0.047 -1.540 0.000) 1.540 10.937 ( -2.248 12.102 0.000) 12.309 11.710 ( -4.862 0.161 0.000) 4.864 12.380 ( 8.900 -17.556 0.000) 19.683 13.355 ( -0.835 0.351 0.000) 0.906 13.799 ( 0.279 -3.633 0.000) 3.644 13.954 ( -7.496 12.750 0.000) 14.790 14.745 ( 5.251 -3.465 0.000) 6.291======================= Grid point 43 (18/84) =======================q-point: ( 0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.403 ( 2.071 3.587 0.000) 4.142 2.505 ( -19.715 -34.148 0.000) 39.431 3.317 ( 10.420 18.047 0.000) 20.839 3.682 ( 6.776 11.737 0.000) 13.553 3.712 ( -6.932 -12.007 0.000) 13.864 3.954 ( 3.273 5.669 0.000) 6.546 4.392 ( 4.750 8.227 0.000) 9.499 4.519 ( 6.888 11.931 0.000) 13.777 6.257 ( -3.615 -6.261 0.000) 7.230 7.311 ( 5.794 10.035 0.000) 11.587 7.391 ( -4.437 -7.685 0.000) 8.874 7.449 ( -2.235 -3.872 0.000) 4.470 8.165 ( -3.987 -6.906 0.000) 7.974 8.337 ( -7.226 -12.516 0.000) 14.453 9.562 ( 1.588 2.750 0.000) 3.175 10.079 ( -0.004 -0.008 0.000) 0.009 10.184 ( -0.726 -1.257 0.000) 1.451 10.807 ( 8.998 15.584 0.000) 17.995 12.034 ( -5.923 -10.259 0.000) 11.846 12.190 ( -5.046 -8.739 0.000) 10.091 13.388 ( -0.712 -1.233 0.000) 1.424 13.827 ( -2.852 -4.940 0.000) 5.704 14.137 ( 3.919 6.789 0.000) 7.839 14.511 ( 2.333 4.041 0.000) 4.666======================= Grid point 44 (19/84) =======================q-point: ( 0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 340Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.640 ( -14.827 -47.010 0.000) 49.293 2.659 ( 5.483 11.162 0.000) 12.436 3.466 ( -4.811 -13.669 0.000) 14.491 3.634 ( 5.085 15.966 0.000) 16.756 3.833 ( -3.462 12.481 0.000) 12.952 4.099 ( 2.768 8.547 0.000) 8.985 4.519 ( 5.932 -2.684 0.000) 6.511 4.699 ( 4.595 3.407 0.000) 5.720 6.146 ( -7.807 5.145 0.000) 9.350 7.074 ( -20.755 12.917 0.000) 24.446 7.469 ( 8.185 -3.636 0.000) 8.956 7.654 ( 20.731 -9.881 0.000) 22.965 8.041 ( -1.583 -8.957 0.000) 9.096 8.071 ( -5.594 -16.041 0.000) 16.988 9.605 ( -1.368 5.319 0.000) 5.493 10.082 ( 0.349 0.409 0.000) 0.537 10.144 ( -1.469 -1.787 0.000) 2.313 11.059 ( 3.060 11.748 0.000) 12.140 11.825 ( -8.182 -1.624 0.000) 8.342 12.094 ( 4.706 -12.926 0.000) 13.756 13.378 ( -0.434 1.162 0.000) 1.240 13.723 ( -1.058 -7.354 0.000) 7.430 14.215 ( -4.561 11.091 0.000) 11.992 14.602 ( 5.973 -2.371 0.000) 6.426======================= Grid point 45 (20/84) =======================q-point: ( 0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.202 ( 22.219 -38.484 0.000) 44.438 2.789 ( -4.346 7.527 0.000) 8.692 3.328 ( 5.986 -10.368 0.000) 11.971 3.794 ( -7.751 13.425 0.000) 15.501 3.836 ( -5.395 9.345 0.000) 10.791 4.175 ( -3.678 6.371 0.000) 7.356 4.554 ( 4.426 -7.666 0.000) 8.852 4.757 ( 0.808 -1.399 0.000) 1.615 6.100 ( -6.802 11.781 0.000) 13.604 6.947 ( -10.353 17.933 0.000) 20.707 7.573 ( 3.425 -5.932 0.000) 6.850 7.838 ( 12.905 -22.352 0.000) 25.810 7.891 ( 7.629 -13.214 0.000) 15.259 7.933 ( -0.008 0.014 0.000) 0.017 9.621 ( -3.271 5.665 0.000) 6.541 10.098 ( -0.327 0.567 0.000) 0.655 10.110 ( 0.721 -1.248 0.000) 1.441 11.147 ( -4.329 7.498 0.000) 8.658 11.742 ( -1.731 2.998 0.000) 3.462 12.070 ( 7.125 -12.341 0.000) 14.251 13.385 ( -1.469 2.544 0.000) 2.937 13.669 ( 3.935 -6.816 0.000) 7.871 14.228 ( -6.946 12.031 0.000) 13.892 14.647 ( 3.435 -5.949 0.000) 6.869======================= Grid point 58 (21/84) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.682 ( -24.029 -41.619 0.000) 48.057 2.892 ( 6.298 10.909 0.000) 12.597 3.195 ( -6.903 -11.956 0.000) 13.806 3.912 ( 5.753 9.964 0.000) 11.505 3.994 ( 1.476 2.556 0.000) 2.952 4.246 ( 2.549 4.414 0.000) 5.097 4.441 ( -2.054 -3.558 0.000) 4.109 4.737 ( 0.370 0.641 0.000) 0.740 6.251 ( 2.057 3.563 0.000) 4.115 7.255 ( 2.441 4.228 0.000) 4.882 7.475 ( -2.942 -5.095 0.000) 5.883 7.490 ( 3.312 5.737 0.000) 6.624 7.748 ( -8.068 -13.974 0.000) 16.136 7.939 ( -1.166 -2.020 0.000) 2.333 9.681 ( 1.105 1.913 0.000) 2.209 10.090 ( 0.271 0.469 0.000) 0.542 10.109 ( -0.796 -1.379 0.000) 1.593 11.226 ( 2.443 4.232 0.000) 4.887 11.810 ( 0.079 0.138 0.000) 0.159 11.905 ( -3.007 -5.208 0.000) 6.014 13.431 ( 2.171 3.761 0.000) 4.343 13.575 ( -3.634 -6.295 0.000) 7.269 14.395 ( 3.519 6.095 0.000) 7.038 14.542 ( -1.813 -3.140 0.000) 3.626======================= Grid point 181 (22/84) =======================q-point: ( 0.00 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.635 ( 0.000 0.000 28.691) 28.691 0.635 ( 0.000 0.000 28.691) 28.691 1.299 ( 0.000 -0.000 58.139) 58.139 2.358 ( 0.000 0.000 -7.699) 7.699 2.358 ( 0.000 0.000 -7.699) 7.699 4.184 ( 0.000 0.000 -6.381) 6.381 5.797 ( 0.000 -0.000 1.802) 1.802 5.940 ( -0.000 0.000 0.316) 0.316 6.579 ( -0.000 0.000 4.322) 4.322 6.579 ( 0.000 -0.000 4.322) 4.322 7.178 ( 0.000 0.000 -4.059) 4.059 7.178 ( -0.000 0.000 -4.059) 4.059 9.218 ( 0.000 -0.000 0.210) 0.210 9.218 ( 0.000 0.000 0.210) 0.210 9.226 ( 0.000 -0.000 -0.001) 0.001 9.226 ( 0.000 0.000 -0.001) 0.001 10.089 ( 0.000 -0.000 -6.525) 6.525 10.711 ( 0.000 -0.000 -16.086) 16.086 13.238 ( -0.000 0.000 1.219) 1.219 13.238 ( 0.000 0.000 1.219) 1.219 13.322 ( 0.000 -0.000 0.009) 0.009 13.322 ( -0.000 0.000 0.009) 0.009 13.452 ( -0.000 -0.000 10.979) 10.979 14.068 ( 0.000 0.000 0.112) 0.112======================= Grid point 182 (23/84) =======================q-point: ( 0.08 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.951 ( 21.929 12.661 18.003) 31.069 1.191 ( 26.275 15.170 24.622) 39.074 1.547 ( 25.634 14.800 38.728) 48.744 2.407 ( 3.960 2.286 -7.135) 8.474 2.556 ( 16.097 9.293 -7.536) 20.057 4.157 ( -2.296 -1.325 -6.063) 6.617 5.393 ( -20.637 -11.915 5.477) 24.451 5.501 ( -21.475 -12.399 1.447) 24.839 6.541 ( -3.070 -1.773 3.913) 5.280 7.004 ( 23.506 13.571 2.798) 27.286 7.120 ( -4.917 -2.839 -4.083) 6.993 7.756 ( 22.118 12.770 -29.008) 38.649 9.061 ( -11.721 -6.767 -0.816) 13.559 9.172 ( -2.908 -1.679 0.335) 3.374 9.221 ( 0.499 0.288 -2.329) 2.399 9.274 ( 3.203 1.849 0.169) 3.703 10.108 ( 1.198 0.692 -3.558) 3.818 10.403 ( -11.128 -6.425 17.637) 21.821 13.137 ( -8.201 -4.735 -1.389) 9.571 13.240 ( 0.420 0.243 1.380) 1.463 13.311 ( -0.033 -0.019 -2.014) 2.014 13.355 ( 2.305 1.331 -0.266) 2.675 13.663 ( 9.917 5.725 2.676) 11.759 14.073 ( 0.830 0.479 0.392) 1.036======================= Grid point 183 (24/84) =======================q-point: ( 0.15 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.528 ( 25.302 14.608 9.299) 30.661 1.628 ( 15.490 8.943 34.878) 39.197 2.425 ( 40.546 23.409 8.372) 47.562 2.538 ( 6.898 3.983 -5.624) 9.751 3.053 ( 24.131 13.932 -7.299) 28.804 4.076 ( -4.478 -2.585 -4.630) 6.940 4.784 ( -26.559 -15.334 4.127) 30.944 5.191 ( -9.994 -5.770 -3.123) 11.955 6.443 ( -4.933 -2.848 2.926) 6.404 6.947 ( -9.635 -5.563 -3.887) 11.785 7.489 ( 15.758 9.098 0.278) 18.198 7.994 ( 1.174 0.678 -20.402) 20.447 8.802 ( -7.473 -4.314 -1.183) 8.710 9.092 ( -3.482 -2.011 1.999) 4.491 9.249 ( 0.613 0.354 -8.047) 8.078 9.374 ( 4.961 2.864 -1.098) 5.833 10.134 ( 1.675 0.967 3.708) 4.182 10.324 ( 1.481 0.855 19.818) 19.892 12.866 ( -13.899 -8.025 0.355) 16.053 13.260 ( 1.031 0.595 1.521) 1.932 13.308 ( -0.919 -0.531 -5.244) 5.351 13.408 ( 1.854 1.071 -0.609) 2.226 13.848 ( 6.023 3.478 2.343) 7.339 14.135 ( 4.922 2.842 0.573) 5.712======================= Grid point 184 (25/84) =======================q-point: ( 0.23 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.977 ( 13.842 7.992 28.461) 32.642 2.116 ( 23.947 13.826 4.941) 28.089 2.720 ( 8.155 4.708 -3.521) 10.053 3.328 ( 34.203 19.747 1.090) 39.509 3.604 ( 17.892 10.330 -8.262) 22.251 3.969 ( -1.685 -0.973 1.959) 2.761 4.208 ( -20.747 -11.978 4.180) 24.318 4.934 ( -12.129 -7.003 -4.599) 14.741 6.319 ( -5.297 -3.058 1.837) 6.386 6.668 ( -13.707 -7.914 -2.802) 16.074 7.711 ( 3.351 1.935 -5.258) 6.529 7.946 ( -3.422 -1.976 -9.804) 10.570 8.763 ( 3.600 2.078 -2.681) 4.946 9.024 ( -2.042 -1.179 3.431) 4.164 9.205 ( -4.340 -2.506 -7.499) 9.019 9.498 ( 5.324 3.074 -3.043) 6.860 10.199 ( 3.146 1.817 7.439) 8.279 10.388 ( 3.586 2.071 15.039) 15.599 12.509 ( -15.588 -9.000 2.212) 18.135 13.257 ( -3.173 -1.832 -6.628) 7.573 13.279 ( 0.380 0.219 1.543) 1.604 13.433 ( 0.151 0.087 -0.678) 0.700 13.961 ( 3.729 2.153 3.160) 5.341 14.308 ( 9.085 5.245 -0.181) 10.493======================= Grid point 185 (26/84) =======================q-point: ( 0.31 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.278 ( 11.514 6.648 22.527) 26.158 2.648 ( 20.536 11.856 2.541) 23.848 2.910 ( 7.591 4.383 -1.133) 8.839 3.488 ( -17.002 -9.816 6.946) 20.824 3.880 ( -7.329 -4.231 -3.998) 9.360 4.045 ( 23.007 13.283 -1.348) 26.600 4.272 ( 19.032 10.988 -0.206) 21.977 4.623 ( -13.199 -7.620 -3.014) 15.536 6.201 ( -4.531 -2.616 0.951) 5.318 6.312 ( -15.822 -9.135 -0.468) 18.275 7.717 ( -1.201 -0.693 -9.883) 9.979 7.876 ( -2.242 -1.295 -5.778) 6.331 8.886 ( 4.586 2.647 -3.510) 6.352 8.999 ( -0.128 -0.074 3.649) 3.652 9.078 ( -4.937 -2.851 -2.254) 6.131 9.617 ( 4.498 2.597 -5.089) 7.271 10.252 ( 1.173 0.677 10.515) 10.602 10.494 ( 5.167 2.983 7.449) 9.544 12.156 ( -13.582 -7.842 4.346) 16.274 13.172 ( -3.729 -2.153 -7.426) 8.584 13.273 ( -0.849 -0.490 1.598) 1.875 13.418 ( -1.282 -0.740 -0.526) 1.571 14.028 ( 1.979 1.143 4.884) 5.392 14.533 ( 9.323 5.383 -1.188) 10.831======================= Grid point 186 (27/84) =======================q-point: ( 0.38 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.525 ( 9.227 5.327 18.040) 20.951 3.048 ( 8.428 4.866 1.443) 9.839 3.073 ( -15.963 -9.216 12.420) 22.226 3.093 ( 11.930 6.888 0.723) 13.795 3.772 ( -2.112 -1.220 -3.213) 4.034 4.209 ( -11.295 -6.521 -6.095) 14.396 4.573 ( 11.616 6.707 1.794) 13.533 4.650 ( 11.798 6.812 -0.796) 13.646 5.949 ( -13.899 -8.025 2.504) 16.243 6.110 ( -3.027 -1.747 0.340) 3.511 7.701 ( 0.189 0.109 -11.323) 11.325 7.830 ( -1.862 -1.075 -8.043) 8.326 8.886 ( -3.164 -1.827 0.158) 3.657 9.009 ( 0.784 0.453 2.970) 3.105 9.061 ( 2.280 1.316 0.702) 2.724 9.706 ( 2.931 1.692 -6.762) 7.562 10.263 ( 0.038 0.022 9.610) 9.610 10.611 ( 4.310 2.488 2.577) 5.604 11.887 ( -8.839 -5.103 6.478) 12.088 13.092 ( -2.796 -1.615 -8.178) 8.793 13.245 ( -1.300 -0.750 1.731) 2.291 13.381 ( -1.626 -0.939 -0.308) 1.903 14.057 ( 0.541 0.312 7.076) 7.103 14.727 ( 6.624 3.824 -1.831) 7.864======================= Grid point 187 (28/84) =======================q-point: ( 0.46 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.697 ( 4.677 2.700 15.442) 16.359 2.792 ( -6.860 -3.960 13.992) 16.079 3.146 ( 1.928 1.113 2.780) 3.561 3.339 ( 5.898 3.405 -0.136) 6.811 3.780 ( 2.987 1.725 -2.098) 4.037 3.935 ( -9.669 -5.583 -3.400) 11.671 4.789 ( 5.392 3.113 0.190) 6.230 4.821 ( 2.774 1.601 -0.397) 3.227 5.701 ( -5.912 -3.413 4.792) 8.341 6.061 ( -1.065 -0.615 -0.006) 1.230 7.723 ( 1.264 0.730 -11.973) 12.061 7.786 ( -1.641 -0.947 -10.739) 10.904 8.830 ( -1.189 -0.687 4.595) 4.796 9.026 ( 0.438 0.253 2.310) 2.365 9.102 ( 0.894 0.516 1.214) 1.594 9.753 ( 1.009 0.583 -7.701) 7.789 10.262 ( -0.083 -0.048 7.687) 7.687 10.684 ( 1.630 0.941 0.389) 1.922 11.746 ( -2.986 -1.724 7.839) 8.564 13.045 ( -1.034 -0.597 -8.682) 8.764 13.221 ( -0.586 -0.338 1.839) 1.959 13.351 ( -0.742 -0.428 -0.150) 0.870 14.062 ( 0.002 0.001 8.633) 8.633 14.835 ( 2.366 1.366 -2.105) 3.449======================= Grid point 195 (29/84) =======================q-point: ( 0.08 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.384 ( 15.095 26.145 10.636) 32.008 1.525 ( 9.265 16.047 35.346) 39.908 2.148 ( 22.087 38.256 12.337) 45.865 2.559 ( 6.373 11.038 -7.144) 14.611 2.860 ( 11.931 20.665 -5.964) 24.596 4.102 ( -2.318 -4.014 -5.325) 7.060 5.042 ( -13.837 -23.966 2.126) 27.755 5.132 ( -9.705 -16.810 0.297) 19.413 6.537 ( 0.571 0.990 2.088) 2.381 7.017 ( -4.164 -7.211 -3.879) 9.186 7.355 ( 9.861 17.080 1.845) 19.808 7.952 ( 1.483 2.568 -23.238) 23.426 8.845 ( -7.220 -12.505 0.780) 14.460 9.047 ( -4.124 -7.143 -4.434) 9.364 9.282 ( 2.445 4.234 -3.090) 5.784 9.391 ( 5.062 8.767 -0.764) 10.153 10.138 ( 0.952 1.648 0.365) 1.938 10.304 ( -0.744 -1.289 22.154) 22.204 13.024 ( -5.015 -8.686 -1.196) 10.101 13.086 ( -5.400 -9.353 0.524) 10.812 13.367 ( 1.798 3.114 -0.448) 3.623 13.445 ( 3.532 6.118 -2.804) 7.601 13.804 ( 3.824 6.624 2.328) 7.995 14.099 ( 1.392 2.412 0.718) 2.876======================= Grid point 196 (30/84) =======================q-point: ( 0.15 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.857 ( 11.100 12.907 30.314) 34.766 1.943 ( 17.803 23.685 5.612) 30.156 2.721 ( 5.975 14.575 -4.794) 16.465 3.036 ( 25.683 31.678 2.814) 40.879 3.367 ( 21.049 16.738 -5.714) 27.493 3.998 ( -3.871 -4.781 -2.935) 6.816 4.487 ( -24.632 -13.196 3.649) 28.181 4.823 ( -0.630 -27.452 -1.453) 27.497 6.546 ( -7.335 11.105 -0.253) 13.311 6.819 ( -10.053 -6.926 -3.048) 12.583 7.626 ( 7.545 3.465 -0.877) 8.349 7.901 ( -0.698 -9.054 -12.777) 15.676 8.646 ( -0.079 -10.325 -0.294) 10.330 8.905 ( -1.156 -11.228 -4.988) 12.341 9.346 ( -2.478 6.544 -3.844) 7.984 9.602 ( 2.779 16.522 -2.729) 16.975 10.170 ( 1.463 1.679 5.582) 6.010 10.333 ( 3.193 0.400 17.992) 18.277 12.717 ( -16.794 -6.600 0.857) 18.065 12.974 ( 5.327 -17.703 -0.766) 18.503 13.423 ( 0.863 2.468 -0.440) 2.652 13.549 ( -2.529 11.265 -3.866) 12.175 13.918 ( 3.315 3.092 2.915) 5.389 14.197 ( 6.820 3.213 0.522) 7.557======================= Grid point 197 (31/84) =======================q-point: ( 0.23 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.169 ( 10.300 10.361 24.337) 28.385 2.482 ( 16.903 20.364 2.599) 26.593 2.937 ( 1.963 15.421 -3.414) 15.916 3.680 ( -7.660 1.312 -1.776) 7.972 3.791 ( 21.602 18.638 0.219) 28.532 3.975 ( -13.103 -11.646 0.255) 17.532 4.025 ( 17.086 7.007 1.588) 18.535 4.541 ( -0.092 -26.020 -1.207) 26.048 6.488 ( -14.900 15.886 -1.181) 21.812 6.523 ( -15.311 -5.652 -1.107) 16.359 7.684 ( 1.180 -5.021 -7.819) 9.367 7.824 ( 3.065 -8.272 -4.658) 9.976 8.637 ( 11.058 -12.675 -1.120) 16.858 8.777 ( 1.695 -14.598 -3.915) 15.209 9.329 ( -7.736 8.953 -1.206) 11.894 9.786 ( -3.405 19.243 -4.151) 19.978 10.229 ( 2.494 1.438 9.179) 9.620 10.414 ( 5.849 0.623 10.859) 12.349 12.345 ( -16.255 -7.067 2.752) 17.937 12.888 ( 6.457 -19.498 -1.740) 20.613 13.437 ( -1.009 0.535 -0.022) 1.143 13.585 ( -8.301 14.935 -3.623) 17.467 13.987 ( 2.681 0.202 4.020) 4.836 14.393 ( 10.667 3.083 -0.561) 11.118======================= Grid point 198 (32/84) =======================q-point: ( 0.31 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.433 ( 8.664 8.196 19.195) 22.598 2.945 ( 13.399 16.040 1.217) 20.936 3.087 ( -2.129 6.572 -0.730) 6.946 3.265 ( -16.474 -8.926 10.411) 21.435 3.798 ( -2.851 -3.149 -4.325) 6.063 4.184 ( 1.389 -10.850 -5.282) 12.147 4.406 ( 13.347 2.505 2.053) 13.735 4.459 ( 16.664 6.725 0.046) 17.970 6.173 ( -17.182 -4.028 1.856) 17.745 6.369 ( -16.294 15.512 -0.935) 22.517 7.650 ( 2.618 -5.879 -10.030) 11.917 7.812 ( 1.905 -4.030 -5.828) 7.337 8.664 ( 3.866 -15.674 -2.021) 16.270 8.730 ( 15.394 -17.989 -0.670) 23.686 9.282 ( -8.927 11.809 1.858) 14.920 9.877 ( -5.843 15.339 -4.049) 16.907 10.260 ( 0.134 0.176 10.012) 10.014 10.556 ( 6.385 4.121 3.069) 8.196 12.021 ( -12.361 -5.448 4.953) 14.387 12.806 ( 7.290 -19.890 -2.645) 21.348 13.407 ( -2.088 -0.308 0.401) 2.149 13.572 ( -10.913 16.348 -3.175) 19.910 14.020 ( 2.145 -2.034 5.963) 6.655 14.607 ( 9.834 1.886 -1.543) 10.131======================= Grid point 199 (33/84) =======================q-point: ( 0.38 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.630 ( 5.291 2.067 14.587) 15.654 2.787 ( -5.933 -16.795 14.302) 22.843 3.213 ( -0.814 11.175 2.032) 11.388 3.317 ( 4.881 12.789 -0.261) 13.691 3.749 ( -0.043 -2.240 -2.266) 3.187 3.980 ( -4.826 -10.805 -4.119) 12.530 4.687 ( 9.684 3.568 0.403) 10.328 4.737 ( 8.567 2.170 -0.428) 8.848 5.869 ( -13.724 0.712 4.962) 14.610 6.254 ( -12.630 13.269 -0.502) 18.326 7.665 ( 4.093 -3.462 -11.147) 12.369 7.796 ( -0.476 -1.736 -9.543) 9.711 8.591 ( 6.868 -16.603 1.800) 18.058 8.804 ( 14.576 -20.125 -0.412) 24.853 9.260 ( -8.158 13.147 3.274) 15.815 9.909 ( -5.751 11.584 -4.032) 13.547 10.252 ( 0.057 -1.310 7.918) 8.026 10.690 ( 2.165 5.967 -0.935) 6.416 11.809 ( -6.607 -2.539 6.849) 9.849 12.745 ( 8.653 -19.391 -3.253) 21.482 13.370 ( -1.701 0.076 0.658) 1.825 13.543 ( -11.270 16.997 -2.948) 20.606 14.026 ( 1.795 -3.233 7.937) 8.756 14.763 ( 6.315 -0.254 -2.075) 6.652======================= Grid point 200 (34/84) =======================q-point: ( 0.46 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.576 ( 9.018 -15.620 13.976) 22.818 2.759 ( -1.156 2.002 15.414) 15.586 3.256 ( -5.260 9.110 2.186) 10.744 3.440 ( -3.430 5.940 -0.678) 6.893 3.739 ( 3.990 -6.911 -0.308) 7.986 3.870 ( -1.029 1.783 -5.170) 5.565 4.796 ( 1.798 -3.114 -0.042) 3.595 4.818 ( 0.647 -1.121 -0.202) 1.310 5.744 ( -4.325 7.492 6.384) 10.751 6.208 ( -7.898 13.680 -0.343) 15.801 7.695 ( 2.113 -3.660 -11.542) 12.292 7.774 ( 0.032 -0.055 -11.390) 11.391 8.568 ( 9.250 -16.021 3.674) 18.861 8.831 ( 12.472 -21.602 -0.165) 24.944 9.256 ( -7.732 13.393 3.546) 15.866 9.917 ( -5.836 10.109 -4.179) 12.398 10.245 ( 0.917 -1.588 6.863) 7.104 10.741 ( -2.705 4.685 -2.202) 5.841 11.737 ( -0.489 0.847 7.604) 7.666 12.721 ( 10.595 -18.351 -3.459) 21.471 13.355 ( -0.497 0.862 0.736) 1.237 13.529 ( -10.268 17.784 -2.891) 20.738 14.025 ( 1.980 -3.430 8.778) 9.630 14.818 ( 1.685 -2.919 -2.235) 4.044======================= Grid point 210 (35/84) =======================q-point: ( 0.15 0.15 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.130 ( 7.643 13.237 24.955) 29.264 2.441 ( 13.858 24.003 1.956) 27.786 3.040 ( 8.460 14.653 -5.973) 17.943 3.673 ( 16.844 29.175 1.119) 33.707 3.731 ( 8.943 15.489 -5.199) 18.625 3.916 ( 0.016 0.028 0.033) 0.046 4.131 ( -18.064 -31.288 3.098) 36.261 4.285 ( -7.691 -13.321 2.641) 15.606 6.650 ( -5.649 -9.785 -1.034) 11.345 6.787 ( 5.726 9.917 -4.274) 12.223 7.631 ( -1.437 -2.490 -0.938) 3.024 7.690 ( -5.521 -9.563 -7.460) 13.326 8.446 ( -4.354 -7.542 -0.383) 8.717 8.694 ( -5.453 -9.445 -7.039) 12.980 9.453 ( 1.947 3.372 -1.310) 4.108 9.950 ( 8.339 14.443 -5.901) 17.691 10.210 ( 2.232 3.866 7.877) 9.054 10.342 ( 0.222 0.384 14.490) 14.497 12.572 ( -8.042 -13.929 0.752) 16.101 12.610 ( -6.141 -10.636 0.371) 12.287 13.452 ( 0.193 0.334 0.635) 0.743 13.759 ( 4.754 8.234 -5.082) 10.780 13.966 ( 0.738 1.279 3.759) 4.039 14.284 ( 3.418 5.920 0.292) 6.843======================= Grid point 211 (36/84) =======================q-point: ( 0.23 0.15 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.388 ( 7.319 10.534 19.703) 23.511 2.908 ( 12.420 20.484 0.299) 23.957 3.224 ( -7.519 -1.445 -4.241) 8.753 3.469 ( -15.104 -10.213 7.806) 19.834 3.797 ( -0.712 -3.023 -5.339) 6.176 4.049 ( -1.290 -11.319 0.146) 11.394 4.203 ( 14.904 13.074 0.470) 19.832 4.239 ( 15.974 10.713 1.918) 19.329 6.415 ( -12.128 -4.484 2.131) 13.105 6.871 ( -14.181 19.229 -4.793) 24.368 7.517 ( 0.176 -9.342 -6.483) 11.373 7.634 ( 9.109 -11.093 -3.018) 14.667 8.353 ( 4.821 -12.483 -0.529) 13.392 8.512 ( -2.759 -11.863 -5.797) 13.489 9.491 ( -2.856 6.440 1.420) 7.186 10.083 ( -2.475 5.994 -0.776) 6.531 10.293 ( -2.857 3.321 9.268) 10.251 10.460 ( 10.873 7.840 1.475) 13.486 12.213 ( -15.527 -6.018 2.562) 16.848 12.495 ( 5.182 -17.928 -0.173) 18.663 13.439 ( -1.422 -0.302 1.838) 2.344 13.873 ( -3.763 12.505 -4.790) 13.910 13.967 ( 0.190 -2.126 5.115) 5.543 14.443 ( 9.025 2.158 -0.798) 9.314======================= Grid point 212 (37/84) =======================q-point: ( 0.31 0.15 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.561 ( -1.350 -8.175 11.471) 14.150 2.713 ( -6.457 -17.207 15.526) 24.059 3.288 ( 7.756 16.487 0.179) 18.221 3.490 ( -4.397 16.706 -1.129) 17.312 3.733 ( -2.871 -6.043 -1.663) 6.893 3.927 ( 0.362 -5.289 -4.028) 6.658 4.526 ( 11.740 3.361 0.326) 12.216 4.592 ( 11.258 6.496 0.177) 12.998 6.157 ( -14.703 2.662 5.974) 16.092 6.727 ( -20.697 17.725 -2.274) 27.345 7.499 ( 7.110 -7.785 -8.292) 13.414 7.718 ( 8.067 -5.475 -7.423) 12.254 8.331 ( 8.028 -17.045 -0.724) 18.855 8.362 ( 3.527 -16.102 -1.870) 16.590 9.499 ( -4.978 9.155 3.367) 10.951 10.078 ( -3.002 3.957 0.441) 4.987 10.250 ( -2.035 -1.650 7.171) 7.635 10.716 ( 5.231 11.435 -4.410) 13.326 11.930 ( -10.411 -3.492 4.751) 11.964 12.416 ( 6.500 -17.498 -0.823) 18.685 13.408 ( -1.925 0.484 2.654) 3.314 13.884 ( -8.181 11.208 -2.166) 14.045 13.955 ( 0.990 -1.736 5.046) 5.428 14.616 ( 8.863 -0.890 -1.910) 9.110======================= Grid point 213 (38/84) =======================q-point: ( 0.38 0.15 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.187 ( 4.381 -32.420 16.159) 36.488 2.794 ( 2.004 6.080 14.066) 15.454 3.479 ( -2.660 12.193 0.215) 12.482 3.541 ( -3.367 2.115 -1.532) 4.261 3.650 ( -0.437 2.964 2.383) 3.828 3.921 ( -1.276 2.637 -9.070) 9.531 4.685 ( 6.292 -3.489 0.369) 7.204 4.765 ( 4.489 0.398 -0.350) 4.520 5.985 ( -11.250 10.329 8.897) 17.675 6.576 ( -14.809 17.028 -0.967) 22.587 7.569 ( 6.784 -5.548 -10.018) 13.310 7.767 ( 1.240 -1.184 -11.249) 11.379 8.257 ( 6.309 -15.663 2.010) 17.005 8.343 ( 13.746 -23.638 0.110) 27.345 9.504 ( -5.863 10.456 4.162) 12.690 10.068 ( -2.585 4.023 -0.242) 4.787 10.206 ( 0.242 -3.094 5.501) 6.316 10.860 ( -1.448 9.702 -6.557) 11.800 11.781 ( -4.091 -0.212 6.261) 7.482 12.371 ( 8.160 -16.457 -1.173) 18.406 13.387 ( -1.599 1.769 2.941) 3.786 13.851 ( -5.606 7.523 0.596) 9.401 13.955 ( -0.953 1.650 4.103) 4.524 14.721 ( 5.242 -3.710 -2.448) 6.872======================= Grid point 224 (39/84) =======================q-point: ( 0.23 0.23 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.527 ( -9.057 -15.687 9.662) 20.530 2.681 ( -7.210 -12.488 16.315) 21.775 3.303 ( 9.899 17.145 -0.874) 19.817 3.660 ( 6.597 11.427 -1.851) 13.324 3.728 ( -4.101 -7.104 -0.988) 8.262 3.884 ( -0.434 -0.752 -4.640) 4.721 4.413 ( 4.820 8.349 1.767) 9.801 4.517 ( 6.764 11.715 -0.174) 13.529 6.334 ( -1.970 -3.412 6.798) 7.857 7.216 ( 5.384 9.325 -8.490) 13.712 7.361 ( -4.574 -7.922 -2.731) 9.547 7.398 ( -1.871 -3.241 -3.850) 5.369 8.159 ( -4.016 -6.957 -0.689) 8.062 8.271 ( -6.775 -11.734 -5.200) 14.513 9.596 ( 2.283 3.955 3.548) 5.783 10.113 ( -0.290 -0.503 2.327) 2.399 10.270 ( -2.057 -3.563 6.807) 7.954 10.730 ( 8.010 13.874 -6.393) 17.249 12.065 ( -5.542 -9.599 2.648) 11.395 12.207 ( -4.878 -8.449 1.204) 9.831 13.431 ( -0.126 -0.218 3.938) 3.946 13.899 ( -2.361 -4.090 6.430) 7.978 14.080 ( 4.037 6.992 -5.059) 9.527 14.499 ( 2.031 3.518 -1.350) 4.281======================= Grid point 225 (40/84) =======================q-point: ( 0.31 0.23 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 507Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.858 ( -11.757 -39.575 18.634) 45.295 2.812 ( 4.591 8.853 13.042) 16.418 3.467 ( -2.313 -7.543 0.216) 7.892 3.679 ( 2.888 11.361 3.318) 12.183 3.806 ( -3.481 12.804 -3.489) 13.720 3.949 ( 2.663 3.669 -11.879) 12.715 4.536 ( 5.266 -1.987 1.529) 5.832 4.694 ( 4.566 3.113 -0.542) 5.553 6.276 ( -7.175 8.148 11.080) 15.512 7.050 ( -19.707 12.710 -2.263) 23.559 7.371 ( 7.089 -3.751 -7.785) 11.177 7.582 ( 17.297 -7.011 -6.526) 19.772 8.016 ( -3.017 -14.215 -2.080) 14.680 8.055 ( -0.146 -12.616 -1.319) 12.686 9.658 ( -1.161 6.360 5.003) 8.175 10.101 ( -0.068 -0.414 1.310) 1.375 10.189 ( -2.204 -3.804 3.845) 5.840 10.957 ( 2.931 10.432 -8.915) 14.032 11.875 ( -7.096 -1.821 4.217) 8.453 12.110 ( 3.988 -11.920 1.089) 12.616 13.436 ( -0.708 2.501 5.284) 5.888 13.811 ( -0.447 -6.971 7.793) 10.466 14.167 ( -4.115 11.149 -4.330) 12.649 14.577 ( 5.577 -2.723 -2.440) 6.669======================= Grid point 226 (41/84) =======================q-point: ( 0.38 0.23 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.512 ( 17.314 -29.989 25.335) 42.907 2.919 ( -3.421 5.926 11.054) 13.001 3.365 ( 4.942 -8.561 3.006) 10.332 3.790 ( -7.555 13.086 -1.143) 15.153 3.843 ( -5.108 8.848 0.612) 10.235 3.989 ( -1.777 3.077 -15.320) 15.727 4.570 ( 3.981 -6.896 1.455) 8.095 4.749 ( 0.905 -1.568 -0.730) 1.952 6.253 ( -7.990 13.839 12.735) 20.434 6.931 ( -9.962 17.255 -1.531) 19.983 7.446 ( 3.644 -6.312 -9.474) 11.953 7.731 ( 2.056 -3.560 -10.222) 11.018 7.868 ( 12.017 -20.813 1.554) 24.083 7.983 ( 5.577 -9.660 0.495) 11.165 9.682 ( -3.796 6.575 5.543) 9.401 10.106 ( -0.141 0.244 0.481) 0.557 10.138 ( 1.667 -2.887 2.727) 4.306 11.038 ( -3.815 6.608 -9.718) 12.355 11.801 ( -1.312 2.272 5.003) 5.650 12.085 ( 6.460 -11.188 0.948) 12.954 13.446 ( -2.247 3.892 5.588) 7.171 13.766 ( 3.983 -6.899 8.510) 11.657 14.184 ( -6.923 11.991 -3.919) 14.390 14.616 ( 3.592 -6.221 -2.930) 7.758======================= Grid point 239 (42/84) =======================q-point: ( 0.31 0.31 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.151 ( -13.634 -23.615 34.228) 43.763 3.000 ( 5.222 9.045 9.222) 13.933 3.255 ( -5.839 -10.113 4.920) 12.671 3.920 ( 5.048 8.743 0.718) 10.121 3.983 ( 1.749 3.029 -0.927) 3.618 4.016 ( 1.538 2.664 -19.752) 19.991 4.472 ( -1.727 -2.992 2.712) 4.391 4.727 ( 0.305 0.529 -0.928) 1.111 6.430 ( 2.842 4.923 14.911) 15.958 7.213 ( 1.947 3.372 -3.778) 5.426 7.341 ( -0.281 -0.487 -8.397) 8.416 7.526 ( 2.055 3.559 -0.235) 4.117 7.717 ( -7.567 -13.107 -2.352) 15.317 7.891 ( -2.374 -4.112 -4.482) 6.529 9.755 ( 1.545 2.676 6.870) 7.533 10.092 ( -0.006 -0.010 0.185) 0.185 10.117 ( -1.533 -2.655 0.841) 3.179 11.108 ( 2.231 3.864 -10.575) 11.478 11.856 ( -0.024 -0.041 3.728) 3.728 11.938 ( -2.707 -4.689 2.530) 5.976 13.512 ( 2.574 4.459 7.183) 8.838 13.667 ( -3.645 -6.314 8.155) 10.939 14.352 ( 3.722 6.446 -4.003) 8.452 14.509 ( -2.066 -3.579 -3.178) 5.213======================= Grid point 362 (43/84) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.225 ( 0.000 0.000 25.572) 25.572 1.225 ( 0.000 0.000 25.572) 25.572 2.114 ( 0.000 0.000 -14.765) 14.765 2.114 ( 0.000 -0.000 -14.765) 14.765 2.466 ( 0.000 -0.000 48.932) 48.932 3.931 ( 0.000 0.000 -18.070) 18.070 5.850 ( 0.000 0.000 2.982) 2.982 5.942 ( -0.000 -0.000 -0.419) 0.419 6.708 ( 0.000 -0.000 7.392) 7.392 6.708 ( 0.000 0.000 7.392) 7.392 7.055 ( -0.000 0.000 -7.141) 7.141 7.055 ( 0.000 0.000 -7.141) 7.141 9.223 ( -0.000 0.000 0.207) 0.207 9.223 ( -0.000 0.000 0.207) 0.207 9.226 ( 0.000 0.000 0.015) 0.015 9.226 ( 0.000 0.000 0.015) 0.015 9.962 ( 0.000 0.000 -3.304) 3.304 10.316 ( 0.000 -0.000 -18.149) 18.149 13.271 ( -0.000 0.000 1.623) 1.623 13.271 ( 0.000 0.000 1.623) 1.623 13.318 ( 0.000 0.000 -0.401) 0.401 13.318 ( -0.000 0.000 -0.401) 0.401 13.717 ( 0.000 -0.000 12.065) 12.065 14.046 ( 0.000 0.000 -2.683) 2.683======================= Grid point 363 (44/84) =======================q-point: ( 0.08 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.392 ( 13.124 7.577 21.271) 26.117 1.610 ( 27.389 15.813 18.474) 36.626 2.181 ( 5.469 3.158 -13.587) 14.983 2.331 ( 17.207 9.935 -13.139) 23.821 2.541 ( 6.410 3.701 45.349) 45.949 3.919 ( -1.044 -0.603 -16.997) 17.040 5.481 ( -23.597 -13.624 2.957) 27.407 5.528 ( -22.391 -12.927 0.758) 25.866 6.660 ( -3.911 -2.258 6.901) 8.247 6.996 ( -4.894 -2.825 -7.135) 9.102 7.092 ( 21.476 12.399 5.156) 25.328 7.388 ( 18.110 10.456 -10.015) 23.186 9.035 ( -12.456 -7.192 -0.791) 14.405 9.144 ( -5.454 -3.149 -4.702) 7.859 9.193 ( -1.424 -0.822 1.560) 2.266 9.267 ( 2.259 1.304 -0.994) 2.792 10.071 ( 7.548 4.358 1.479) 8.840 10.410 ( 6.285 3.629 -9.382) 11.861 13.159 ( -8.194 -4.731 2.645) 9.824 13.271 ( -3.603 -2.080 -1.975) 4.605 13.278 ( 0.720 0.416 1.944) 2.114 13.344 ( 1.806 1.043 -0.833) 2.246 13.805 ( 5.836 3.369 8.495) 10.843 14.061 ( 1.499 0.865 -2.019) 2.659======================= Grid point 364 (45/84) =======================q-point: ( 0.15 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.788 ( 19.149 11.056 13.910) 26.122 2.275 ( 23.766 13.722 20.027) 33.974 2.361 ( 9.403 5.429 -10.561) 15.147 2.807 ( 18.309 10.571 26.556) 33.944 2.854 ( 24.848 14.346 -8.804) 30.013 3.887 ( -1.316 -0.760 -13.768) 13.852 4.889 ( -24.104 -13.917 5.222) 28.319 5.106 ( -14.453 -8.345 -4.484) 17.281 6.536 ( -6.238 -3.602 5.580) 9.112 6.830 ( -8.911 -5.145 -6.636) 12.244 7.502 ( 11.096 6.406 1.353) 12.884 7.692 ( 7.312 4.221 -8.403) 11.912 8.772 ( -7.476 -4.316 -0.105) 8.633 9.043 ( -2.729 -1.576 -10.588) 11.047 9.157 ( -1.464 -0.845 3.927) 4.275 9.331 ( 3.036 1.753 -2.932) 4.570 10.255 ( 7.305 4.217 7.933) 11.579 10.552 ( 4.978 2.874 0.966) 5.828 12.912 ( -12.222 -7.056 4.064) 14.686 13.171 ( -4.589 -2.650 -6.748) 8.580 13.302 ( 1.127 0.651 2.259) 2.607 13.387 ( 1.598 0.923 -1.349) 2.286 13.945 ( 5.603 3.235 5.922) 8.771 14.132 ( 4.759 2.748 -1.318) 5.651======================= Grid point 365 (46/84) =======================q-point: ( 0.23 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.261 ( 20.144 11.630 8.015) 24.603 2.609 ( 11.133 6.428 -6.623) 14.461 2.649 ( 10.200 5.889 29.776) 32.021 3.364 ( 21.383 12.346 -2.152) 24.785 3.444 ( 25.086 14.484 -1.353) 28.999 3.894 ( 3.426 1.978 -8.706) 9.563 4.368 ( -19.255 -11.117 9.632) 24.230 4.793 ( -12.604 -7.277 -8.187) 16.699 6.379 ( -6.688 -3.861 3.726) 8.575 6.584 ( -11.570 -6.680 -4.729) 14.172 7.602 ( -0.894 -0.516 -2.623) 2.819 7.769 ( -0.464 -0.268 -7.272) 7.292 8.727 ( 3.021 1.744 0.461) 3.519 9.001 ( -1.185 -0.684 -10.249) 10.340 9.128 ( -0.962 -0.556 5.976) 6.078 9.404 ( 3.006 1.736 -5.537) 6.536 10.405 ( 5.251 3.032 10.626) 12.234 10.630 ( 1.600 0.924 5.241) 5.557 12.605 ( -13.111 -7.570 6.973) 16.668 13.055 ( -5.174 -2.987 -11.326) 12.805 13.322 ( 0.377 0.218 2.300) 2.340 13.410 ( 0.232 0.134 -1.441) 1.466 14.069 ( 4.987 2.879 6.345) 8.569 14.286 ( 7.877 4.548 -2.196) 9.357======================= Grid point 366 (47/84) =======================q-point: ( 0.31 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.720 ( 18.112 10.457 3.878) 21.270 2.840 ( 6.583 3.801 26.593) 27.658 2.871 ( 10.606 6.123 -2.489) 12.497 3.601 ( 2.050 1.183 -2.614) 3.526 3.810 ( -13.846 -7.994 2.113) 16.127 4.015 ( 15.882 9.170 -1.767) 18.424 4.274 ( 14.585 8.421 1.186) 16.883 4.521 ( -8.139 -4.699 -6.326) 11.329 6.229 ( -5.822 -3.361 1.589) 6.908 6.295 ( -12.424 -7.173 -1.100) 14.388 7.544 ( -2.904 -1.676 -4.507) 5.618 7.707 ( -3.851 -2.223 -8.935) 9.981 8.835 ( 4.459 2.574 -0.426) 5.166 8.987 ( 0.418 0.241 -5.498) 5.519 9.113 ( -0.304 -0.175 6.780) 6.789 9.469 ( 2.354 1.359 -8.201) 8.639 10.493 ( 1.842 1.063 10.313) 10.530 10.644 ( 0.252 0.146 4.654) 4.663 12.315 ( -10.852 -6.265 10.606) 16.417 12.933 ( -4.921 -2.841 -14.088) 15.191 13.317 ( -0.778 -0.449 2.285) 2.455 13.399 ( -1.049 -0.606 -1.232) 1.728 14.180 ( 4.228 2.441 8.497) 9.800 14.482 ( 8.187 4.727 -3.834) 10.201======================= Grid point 367 (48/84) =======================q-point: ( 0.38 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.977 ( 5.086 2.936 21.339) 22.132 3.084 ( 9.564 5.522 1.617) 11.161 3.108 ( 11.536 6.660 0.535) 13.331 3.409 ( -14.152 -8.170 16.355) 23.119 3.660 ( 1.107 0.639 -6.667) 6.788 4.052 ( -9.080 -5.242 -8.730) 13.643 4.595 ( 11.005 6.353 0.282) 12.710 4.629 ( 11.538 6.661 -1.015) 13.361 6.016 ( -10.439 -6.027 3.402) 12.524 6.111 ( -4.037 -2.331 -0.512) 4.690 7.490 ( -1.429 -0.825 -6.663) 6.864 7.612 ( -3.865 -2.232 -10.378) 11.297 8.898 ( 1.222 0.705 1.353) 1.955 9.032 ( 2.770 1.599 -3.149) 4.488 9.111 ( 0.082 0.047 6.542) 6.543 9.514 ( 1.432 0.827 -10.340) 10.472 10.492 ( -1.327 -0.766 9.817) 9.935 10.662 ( 1.094 0.632 1.344) 1.844 12.105 ( -6.748 -3.896 13.697) 15.758 12.830 ( -3.550 -2.050 -15.552) 16.083 13.291 ( -1.187 -0.685 2.340) 2.712 13.368 ( -1.399 -0.808 -0.956) 1.877 14.263 ( 2.691 1.554 11.103) 11.529 14.654 ( 5.937 3.427 -5.207) 8.608======================= Grid point 368 (49/84) =======================q-point: ( 0.46 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.070 ( 1.956 1.129 16.989) 17.139 3.164 ( -5.121 -2.957 17.692) 18.654 3.220 ( 2.903 1.676 3.645) 4.952 3.328 ( 5.118 2.955 -1.025) 5.998 3.709 ( 3.147 1.817 -4.373) 5.686 3.835 ( -7.613 -4.395 -5.905) 10.590 4.790 ( 4.665 2.694 -0.069) 5.388 4.808 ( 3.360 1.940 -0.740) 3.950 5.833 ( -4.311 -2.489 6.796) 8.424 6.044 ( -1.472 -0.850 -1.922) 2.566 7.478 ( 0.242 0.140 -8.790) 8.795 7.538 ( -2.087 -1.205 -10.502) 10.775 8.917 ( 0.407 0.235 3.541) 3.572 9.083 ( 1.174 0.678 -2.964) 3.259 9.114 ( 0.084 0.049 6.093) 6.094 9.536 ( 0.472 0.272 -11.523) 11.536 10.462 ( -0.828 -0.478 9.377) 9.426 10.682 ( 0.475 0.274 -0.999) 1.139 11.998 ( -2.224 -1.284 15.334) 15.547 12.771 ( -1.303 -0.752 -16.189) 16.259 13.269 ( -0.540 -0.312 2.392) 2.472 13.342 ( -0.641 -0.370 -0.757) 1.059 14.306 ( 0.889 0.513 12.860) 12.901 14.752 ( 2.141 1.236 -5.953) 6.446======================= Grid point 376 (50/84) =======================q-point: ( 0.08 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.678 ( 10.776 18.665 15.529) 26.565 2.088 ( 14.617 25.317 15.105) 32.906 2.343 ( 7.022 12.162 -10.074) 17.283 2.679 ( 13.247 22.944 -10.463) 28.485 2.709 ( 8.093 14.018 35.143) 38.691 3.894 ( -0.974 -1.687 -14.823) 14.951 5.091 ( -13.385 -23.183 2.068) 26.849 5.134 ( -11.511 -19.937 -0.169) 23.022 6.611 ( -1.390 -2.408 4.890) 5.626 6.899 ( -3.760 -6.513 -6.734) 10.095 7.411 ( 8.619 14.929 3.238) 17.540 7.618 ( 4.704 8.147 -8.981) 13.006 8.835 ( -6.980 -12.090 -0.899) 13.989 8.928 ( -5.892 -10.205 -5.771) 13.121 9.260 ( 1.848 3.201 0.328) 3.710 9.348 ( 3.939 6.823 -2.859) 8.381 10.206 ( 4.294 7.438 6.190) 10.587 10.511 ( 2.963 5.132 -1.085) 6.025 13.029 ( -5.151 -8.922 1.695) 10.441 13.094 ( -5.688 -9.852 -0.115) 11.377 13.356 ( 1.750 3.032 -0.357) 3.519 13.388 ( 2.219 3.843 -2.092) 4.906 13.906 ( 3.230 5.594 6.221) 8.968 14.098 ( 1.666 2.885 -1.273) 3.567======================= Grid point 377 (51/84) =======================q-point: ( 0.15 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.106 ( 14.818 18.738 9.436) 25.685 2.497 ( 11.085 11.384 10.622) 19.113 2.614 ( 6.267 13.456 8.484) 17.097 3.174 ( 19.545 24.176 9.708) 32.569 3.211 ( 19.816 19.720 -6.875) 28.789 3.863 ( 0.282 -1.306 -10.298) 10.384 4.583 ( -20.047 -15.075 4.902) 25.557 4.774 ( -5.190 -22.505 -3.143) 23.308 6.554 ( -6.824 4.894 1.421) 8.517 6.728 ( -8.983 -4.755 -5.077) 11.362 7.600 ( 0.784 2.229 -0.827) 2.504 7.705 ( 4.173 -3.291 -5.409) 7.583 8.628 ( -1.283 -9.478 -0.640) 9.586 8.771 ( 2.051 -14.919 -6.640) 16.458 9.321 ( -2.397 8.958 1.336) 9.369 9.506 ( 1.269 13.544 -5.459) 14.657 10.346 ( 4.621 4.128 10.036) 11.795 10.595 ( 2.516 0.991 4.593) 5.330 12.760 ( -13.336 -7.645 3.269) 15.716 12.935 ( 1.232 -15.455 -3.001) 15.791 13.413 ( 0.317 4.064 -0.349) 4.092 13.463 ( -1.283 7.906 -3.266) 8.650 14.016 ( 3.824 3.393 5.585) 7.571 14.193 ( 5.803 3.166 -1.296) 6.736======================= Grid point 378 (52/84) =======================q-point: ( 0.23 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.562 ( 15.207 16.919 5.260) 23.349 2.757 ( 7.551 6.749 21.204) 23.498 2.850 ( 5.433 13.788 0.773) 14.840 3.579 ( 4.517 6.572 -8.394) 11.578 3.797 ( 19.100 18.604 1.222) 26.691 3.945 ( 0.636 0.852 -3.472) 3.631 4.136 ( -3.596 -8.951 8.433) 12.812 4.483 ( -2.552 -19.594 -4.565) 20.280 6.460 ( -12.442 10.081 -1.022) 16.046 6.490 ( -13.267 -2.078 -1.781) 13.546 7.550 ( -2.117 -4.830 -2.998) 6.066 7.700 ( 0.596 -5.924 -6.690) 8.956 8.605 ( 9.225 -11.535 -1.204) 14.819 8.684 ( 7.065 -17.627 -4.142) 19.436 9.352 ( -6.119 12.217 3.652) 14.143 9.648 ( -3.508 17.262 -7.836) 19.279 10.452 ( 3.749 1.482 10.354) 11.111 10.619 ( 1.202 -2.014 5.766) 6.225 12.446 ( -12.229 -7.790 6.751) 15.994 12.804 ( 2.340 -16.297 -6.397) 17.664 13.438 ( -1.644 2.859 0.134) 3.301 13.498 ( -6.012 11.669 -3.519) 13.590 14.114 ( 4.532 1.213 7.114) 8.522 14.361 ( 9.039 2.652 -2.805) 9.829======================= Grid point 379 (53/84) =======================q-point: ( 0.31 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.904 ( 5.857 3.508 20.227) 21.348 2.987 ( 11.812 13.950 3.194) 18.556 3.074 ( 4.361 11.339 0.288) 12.152 3.550 ( -13.744 -11.495 15.003) 23.369 3.644 ( -0.747 -2.690 -10.089) 10.468 4.062 ( -1.965 -8.413 -6.648) 10.901 4.419 ( 15.518 5.543 0.121) 16.479 4.464 ( 13.430 5.105 -0.292) 14.371 6.225 ( -14.740 0.578 2.715) 15.000 6.336 ( -14.078 11.955 -2.066) 18.585 7.474 ( -0.079 -5.143 -4.850) 7.070 7.631 ( -1.591 -4.911 -9.513) 10.823 8.630 ( 8.745 -15.872 -0.649) 18.133 8.696 ( 14.494 -18.070 -2.366) 23.286 9.361 ( -7.780 13.914 5.739) 16.943 9.731 ( -6.878 17.074 -8.907) 20.449 10.488 ( 0.064 -1.614 9.519) 9.655 10.629 ( 2.502 -1.235 2.606) 3.817 12.186 ( -8.489 -6.187 10.352) 14.749 12.689 ( 3.569 -16.012 -8.653) 18.547 13.419 ( -3.118 2.418 0.711) 4.009 13.494 ( -8.577 13.038 -3.364) 15.965 14.198 ( 4.554 -0.763 9.756) 10.794 14.545 ( 8.747 1.342 -4.556) 9.953======================= Grid point 380 (54/84) =======================q-point: ( 0.38 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.986 ( 3.622 -5.946 16.607) 18.007 3.159 ( -0.632 -5.039 15.566) 16.374 3.281 ( -0.296 7.740 5.335) 9.405 3.305 ( 2.456 9.142 -0.506) 9.480 3.658 ( 2.417 -0.979 -5.895) 6.446 3.866 ( -5.056 -10.413 -6.603) 13.326 4.693 ( 9.283 2.922 0.246) 9.735 4.725 ( 8.366 2.812 -0.732) 8.856 6.005 ( -12.386 5.075 6.910) 15.064 6.225 ( -11.646 11.901 -2.418) 16.826 7.447 ( 1.732 -3.184 -7.306) 8.156 7.556 ( -1.943 -2.872 -10.820) 11.362 8.630 ( 10.232 -17.061 1.947) 19.989 8.762 ( 14.345 -19.918 -3.267) 24.762 9.365 ( -8.233 14.477 6.628) 17.924 9.762 ( -8.069 15.365 -9.208) 19.647 10.451 ( -0.375 -3.273 9.115) 9.692 10.667 ( 1.716 0.310 -1.443) 2.263 12.025 ( -3.853 -3.744 12.871) 13.947 12.608 ( 5.409 -14.969 -9.804) 18.693 13.389 ( -3.063 2.873 1.080) 4.336 13.471 ( -9.093 13.593 -3.171) 16.659 14.255 ( 3.508 -2.377 12.161) 12.878 14.681 ( 5.893 -0.725 -5.760) 8.273======================= Grid point 381 (55/84) =======================q-point: ( 0.46 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.943 ( 7.457 -12.915 18.166) 23.504 3.140 ( -0.204 0.354 16.970) 16.975 3.312 ( -3.934 6.813 2.642) 8.299 3.418 ( -2.989 5.176 -1.360) 6.130 3.715 ( 2.216 -3.838 -2.446) 5.062 3.718 ( 1.527 -2.645 -8.307) 8.851 4.793 ( 1.512 -2.620 -0.117) 3.027 4.810 ( 0.788 -1.364 -0.498) 1.652 5.916 ( -5.911 10.237 8.721) 14.690 6.181 ( -7.562 13.098 -2.534) 15.335 7.453 ( 1.553 -2.689 -8.784) 9.317 7.518 ( 0.314 -0.545 -10.706) 10.725 8.635 ( 10.130 -17.546 2.766) 20.448 8.788 ( 12.439 -21.546 -3.530) 25.128 9.366 ( -8.366 14.490 6.778) 18.052 9.768 ( -8.339 14.444 -9.279) 19.086 10.429 ( 1.537 -2.661 9.001) 9.511 10.685 ( -0.080 0.138 -3.071) 3.075 11.972 ( 0.678 -1.175 13.727) 13.794 12.579 ( 7.821 -13.546 -10.139) 18.640 13.376 ( -2.059 3.566 1.186) 4.285 13.458 ( -8.259 14.304 -3.083) 16.803 14.274 ( 2.035 -3.526 13.130) 13.746 14.731 ( 1.830 -3.170 -6.182) 7.184======================= Grid point 391 (56/84) =======================q-point: ( 0.15 0.15 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.518 ( 11.932 20.667 5.247) 24.434 2.721 ( 5.370 9.302 22.568) 24.993 2.891 ( 7.962 13.790 -3.265) 16.255 3.570 ( 6.330 10.965 -10.002) 16.135 3.721 ( 15.316 26.527 3.460) 30.826 3.893 ( 4.695 8.132 -2.341) 9.678 4.214 ( -14.793 -25.623 4.268) 29.893 4.329 ( -8.181 -14.169 0.644) 16.374 6.622 ( -3.400 -5.889 -1.334) 6.929 6.676 ( 3.159 5.471 -4.885) 7.986 7.569 ( -3.819 -6.614 -2.969) 8.195 7.598 ( -2.493 -4.318 -2.093) 5.408 8.432 ( -4.527 -7.841 -0.735) 9.084 8.529 ( -5.106 -8.844 -6.849) 12.296 9.480 ( 3.594 6.225 3.816) 8.138 9.787 ( 7.097 12.293 -8.539) 16.565 10.419 ( 1.856 3.215 10.339) 10.985 10.589 ( -0.878 -1.522 6.464) 6.699 12.591 ( -7.506 -13.001 0.905) 15.039 12.615 ( -6.086 -10.541 0.017) 12.172 13.476 ( 1.279 2.215 1.646) 3.042 13.632 ( 4.232 7.330 -5.798) 10.259 14.076 ( 1.364 2.363 5.999) 6.590 14.273 ( 2.897 5.018 -1.747) 6.051======================= Grid point 392 (57/84) =======================q-point: ( 0.23 0.15 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.866 ( 3.422 5.120 20.284) 21.199 2.937 ( 11.859 17.167 3.236) 21.115 3.134 ( 2.914 10.116 -3.052) 10.961 3.622 ( -0.607 -1.294 -9.387) 9.496 3.680 ( -15.366 -17.983 9.923) 25.650 4.029 ( -4.160 -7.377 -2.680) 8.883 4.221 ( 14.487 13.498 1.217) 19.839 4.272 ( 14.055 7.814 0.501) 16.089 6.480 ( -9.695 1.231 3.806) 10.488 6.729 ( -9.355 14.273 -7.497) 18.639 7.413 ( -3.108 -7.576 -2.365) 8.523 7.532 ( 3.767 -10.531 -5.828) 12.612 8.335 ( 4.730 -12.475 -0.971) 13.377 8.386 ( 0.859 -11.975 -4.737) 12.907 9.575 ( -1.603 9.168 6.443) 11.320 9.971 ( -1.049 12.355 -8.831) 15.223 10.478 ( 0.157 1.307 7.339) 7.457 10.553 ( 2.324 -3.770 4.822) 6.548 12.290 ( -11.072 -7.347 4.398) 13.997 12.470 ( 1.845 -15.181 -2.408) 15.481 13.499 ( -1.548 2.985 3.759) 5.044 13.742 ( -2.803 11.143 -6.796) 13.349 14.116 ( 2.520 -0.889 8.153) 8.579 14.401 ( 7.256 1.614 -3.418) 8.182======================= Grid point 393 (58/84) =======================q-point: ( 0.31 0.15 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.855 ( -2.442 -15.364 15.147) 21.713 3.119 ( -0.462 -3.850 18.225) 18.633 3.290 ( 8.673 14.056 -0.508) 16.524 3.467 ( -5.556 8.125 -1.088) 9.903 3.617 ( 1.232 -0.058 -7.106) 7.212 3.844 ( -4.251 -8.833 -4.537) 10.802 4.541 ( 10.869 4.557 1.075) 11.834 4.590 ( 10.679 5.632 -0.466) 12.082 6.321 ( -13.139 8.738 8.549) 17.946 6.645 ( -16.773 16.736 -5.355) 24.292 7.343 ( 3.664 -7.125 -4.540) 9.209 7.513 ( 3.327 -6.394 -10.188) 12.480 8.305 ( 6.475 -15.206 -1.225) 16.572 8.322 ( 9.791 -17.682 -1.684) 20.282 9.620 ( -4.838 11.090 7.840) 14.418 10.020 ( -5.196 9.485 -6.519) 12.628 10.422 ( -1.663 -4.928 7.611) 9.219 10.626 ( 4.054 1.874 -3.412) 5.621 12.068 ( -6.431 -5.131 7.695) 11.265 12.367 ( 3.720 -14.432 -4.101) 15.458 13.491 ( -3.360 4.393 4.995) 7.452 13.769 ( -7.529 13.042 -6.774) 16.512 14.150 ( 3.851 -3.748 10.959) 12.205 14.541 ( 7.767 -1.561 -5.312) 9.538======================= Grid point 394 (59/84) =======================q-point: ( 0.38 0.15 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.623 ( 4.979 -23.815 22.489) 33.131 3.144 ( 1.095 1.940 15.547) 15.706 3.467 ( -3.495 6.333 -5.812) 9.279 3.485 ( 1.664 3.239 -2.240) 4.275 3.649 ( 1.641 3.618 -3.584) 5.351 3.731 ( -4.155 0.048 -4.301) 5.980 4.698 ( 5.640 -2.314 0.956) 6.170 4.752 ( 4.515 -0.173 -0.926) 4.613 6.216 ( -11.809 14.892 11.230) 22.076 6.534 ( -13.666 16.952 -3.191) 22.007 7.364 ( 4.311 -4.778 -7.033) 9.533 7.505 ( 0.587 -1.920 -11.654) 11.826 8.280 ( 9.123 -16.775 0.394) 19.099 8.324 ( 12.859 -21.922 -1.605) 25.466 9.636 ( -6.450 11.804 8.016) 15.658 10.012 ( -5.190 8.100 -5.612) 11.138 10.359 ( 1.190 -5.535 7.974) 9.779 10.693 ( 0.616 2.499 -8.026) 8.429 11.958 ( -1.563 -2.582 9.528) 9.995 12.310 ( 5.930 -13.114 -4.806) 15.174 13.478 ( -3.698 5.687 5.397) 8.669 13.762 ( -8.423 13.809 -6.406) 17.397 14.172 ( 3.739 -5.375 12.734) 14.319 14.628 ( 5.099 -4.325 -6.400) 9.256======================= Grid point 405 (60/84) =======================q-point: ( 0.23 0.23 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.793 ( -10.155 -17.589 14.520) 24.967 3.103 ( -1.263 -2.187 19.316) 19.481 3.281 ( 8.428 14.597 -2.043) 16.979 3.566 ( -1.743 -3.018 -11.391) 11.912 3.626 ( 5.054 8.753 -0.274) 10.111 3.833 ( -4.536 -7.856 -2.458) 9.399 4.457 ( 4.981 8.627 2.034) 10.167 4.510 ( 6.324 10.954 -0.518) 12.659 6.526 ( 1.546 2.678 10.249) 10.705 6.991 ( 5.182 8.976 -11.169) 15.237 7.285 ( -4.755 -8.236 -3.653) 10.188 7.305 ( -2.534 -4.389 -4.259) 6.620 8.135 ( -4.281 -7.415 -1.299) 8.660 8.162 ( -5.750 -9.959 -3.922) 12.150 9.728 ( 3.377 5.850 8.620) 10.951 10.114 ( 1.130 1.958 -3.836) 4.453 10.418 ( -3.500 -6.062 5.925) 9.171 10.588 ( 3.522 6.100 -5.231) 8.774 12.133 ( -4.853 -8.406 3.322) 10.259 12.222 ( -4.604 -7.974 -0.120) 9.208 13.555 ( 1.364 2.363 7.301) 7.794 13.930 ( 3.749 6.493 -8.377) 11.242 14.085 ( -0.965 -1.672 9.987) 10.172 14.439 ( 1.258 2.178 -4.555) 5.204======================= Grid point 406 (61/84) =======================q-point: ( 0.31 0.23 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 508Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.362 ( -6.364 -25.764 26.419) 37.446 3.145 ( 1.958 3.464 15.461) 15.964 3.459 ( 1.302 -0.425 -6.327) 6.474 3.503 ( -1.063 -2.739 -16.088) 16.354 3.753 ( -1.300 10.018 1.825) 10.266 3.815 ( 1.536 7.309 -1.814) 7.686 4.581 ( 4.396 -0.459 2.450) 5.053 4.674 ( 4.437 2.309 -1.371) 5.186 6.564 ( -7.055 13.929 14.156) 21.075 6.973 ( -16.256 13.523 -4.946) 21.717 7.208 ( 5.846 -5.267 -5.513) 9.608 7.392 ( 10.941 -3.790 -10.169) 15.410 7.975 ( 0.637 -16.108 -1.211) 16.167 8.014 ( 1.997 -13.129 -2.248) 13.469 9.818 ( -1.441 8.323 9.330) 12.585 10.110 ( -1.376 0.445 -1.244) 1.907 10.296 ( -1.990 -6.919 5.882) 9.297 10.710 ( 2.359 5.299 -12.875) 14.121 11.982 ( -4.289 -3.189 5.088) 7.379 12.119 ( 1.977 -9.371 -0.626) 9.598 13.596 ( -1.497 5.743 9.112) 10.874 13.982 ( -2.606 2.934 -0.931) 4.033 14.083 ( 0.506 1.847 4.723) 5.097 14.487 ( 4.564 -3.605 -6.209) 8.508======================= Grid point 407 (62/84) =======================q-point: ( 0.38 0.23 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.158 ( 10.848 -18.789 32.368) 38.967 3.192 ( -1.445 2.503 11.748) 12.098 3.425 ( 2.765 -4.789 1.621) 5.763 3.487 ( 0.973 -1.686 -24.831) 24.907 3.831 ( -5.586 9.675 0.095) 11.172 3.857 ( -4.735 8.201 0.401) 9.478 4.616 ( 2.884 -4.996 2.633) 6.341 4.723 ( 1.236 -2.141 -1.706) 3.004 6.571 ( -10.340 17.909 14.698) 25.371 6.882 ( -9.291 16.093 -2.814) 18.794 7.254 ( 3.418 -5.921 -6.348) 9.330 7.486 ( -0.016 0.028 -11.939) 11.939 7.889 ( 11.087 -19.203 0.591) 22.181 7.956 ( 8.204 -14.210 -2.342) 16.575 9.848 ( -5.046 8.739 9.119) 13.601 10.101 ( -0.763 1.321 -1.446) 2.102 10.235 ( 3.509 -6.078 6.573) 9.615 10.760 ( -1.862 3.225 -15.012) 15.467 11.927 ( 0.159 -0.275 5.950) 5.959 12.089 ( 4.744 -8.217 -0.950) 9.536 13.613 ( -4.090 7.085 9.429) 12.483 13.965 ( -0.128 0.221 3.612) 3.621 14.100 ( -2.479 4.293 1.559) 5.197 14.511 ( 3.906 -6.766 -7.006) 10.494======================= Grid point 420 (63/84) =======================q-point: ( 0.31 0.31 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.948 ( -6.823 -11.818 37.863) 40.247 3.228 ( 2.530 4.382 10.162) 11.352 3.362 ( -3.216 -5.570 3.542) 7.342 3.465 ( -0.613 -1.061 -29.880) 29.905 3.940 ( 3.654 6.329 1.008) 7.378 3.963 ( 2.407 4.169 -0.673) 4.861 4.548 ( -1.001 -1.733 4.015) 4.486 4.694 ( 0.090 0.156 -2.180) 2.187 6.815 ( 4.392 7.606 19.250) 21.159 7.110 ( 0.820 1.420 -4.760) 5.034 7.156 ( -0.023 -0.039 -7.548) 7.548 7.461 ( 5.633 9.756 -6.675) 13.095 7.676 ( -6.702 -11.608 -0.941) 13.436 7.766 ( -6.010 -10.409 -5.898) 13.388 9.964 ( 3.184 5.515 11.013) 12.722 10.097 ( -0.284 -0.491 0.193) 0.599 10.157 ( -3.448 -5.972 4.002) 7.974 10.797 ( 1.418 2.455 -17.378) 17.607 11.941 ( -0.439 -0.761 3.532) 3.640 11.987 ( -1.994 -3.453 1.548) 4.277 13.720 ( 3.370 5.837 11.372) 13.219 13.893 ( -3.398 -5.885 11.387) 13.260 14.227 ( 3.886 6.730 -7.070) 10.506 14.399 ( -2.588 -4.483 -7.103) 8.789======================= Grid point 543 (64/84) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 42Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.728 ( 0.000 0.000 -20.812) 20.812 1.728 ( -0.000 -0.000 -20.812) 20.812 1.728 ( -0.000 0.000 20.812) 20.812 1.728 ( -0.000 -0.000 20.812) 20.812 3.371 ( 0.000 0.000 -34.150) 34.150 3.371 ( 0.000 0.000 34.150) 34.150 5.912 ( 0.000 0.000 -2.376) 2.376 5.912 ( 0.000 -0.000 2.376) 2.376 6.883 ( 0.000 0.000 -8.395) 8.395 6.883 ( -0.000 0.000 -8.395) 8.395 6.883 ( -0.000 0.000 8.395) 8.395 6.883 ( -0.000 -0.000 8.395) 8.395 9.226 ( -0.000 0.000 -0.062) 0.062 9.226 ( -0.000 0.000 -0.062) 0.062 9.226 ( 0.000 0.000 0.062) 0.062 9.226 ( 0.000 0.000 0.062) 0.062 10.012 ( 0.000 0.000 -8.631) 8.631 10.012 ( 0.000 -0.000 8.631) 8.631 13.302 ( 0.000 -0.000 -1.148) 1.148 13.302 ( 0.000 0.000 -1.148) 1.148 13.302 ( 0.000 -0.000 1.148) 1.148 13.302 ( 0.000 -0.000 1.148) 1.148 13.935 ( 0.000 0.000 -7.726) 7.726 13.935 ( 0.000 -0.000 7.726) 7.726======================= Grid point 545 (65/84) =======================q-point: ( 0.08 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.829 ( 8.226 4.749 -18.672) 20.949 1.829 ( 8.226 4.749 18.672) 20.949 2.000 ( 20.883 12.057 -17.135) 29.581 2.000 ( 20.883 12.057 17.135) 29.581 3.390 ( 1.632 0.942 -32.260) 32.315 3.390 ( 1.632 0.942 32.260) 32.315 5.525 ( -23.472 -13.552 -1.090) 27.125 5.525 ( -23.472 -13.552 1.090) 27.125 6.826 ( -4.620 -2.667 -8.148) 9.739 6.826 ( -4.620 -2.667 8.148) 9.739 7.219 ( 19.036 10.990 -6.580) 22.944 7.219 ( 19.036 10.990 6.580) 22.944 9.053 ( -10.909 -6.299 -2.846) 12.915 9.053 ( -10.909 -6.299 2.846) 12.915 9.233 ( 0.565 0.326 -1.947) 2.053 9.233 ( 0.565 0.326 1.947) 2.053 10.188 ( 11.483 6.629 -8.965) 16.005 10.188 ( 11.483 6.629 8.965) 16.005 13.220 ( -6.371 -3.678 -2.700) 7.837 13.220 ( -6.371 -3.678 2.700) 7.837 13.317 ( 1.214 0.701 -1.582) 2.114 13.317 ( 1.214 0.701 1.582) 2.114 13.972 ( 2.938 1.696 -6.257) 7.118 13.972 ( 2.938 1.696 6.257) 7.118======================= Grid point 547 (66/84) =======================q-point: ( 0.15 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.094 ( 13.505 7.797 -13.798) 20.822 2.094 ( 13.505 7.797 13.798) 20.822 2.597 ( 26.960 15.566 -12.610) 33.588 2.597 ( 26.960 15.566 12.610) 33.588 3.453 ( 3.991 2.304 -26.496) 26.893 3.453 ( 3.991 2.304 26.496) 26.893 5.002 ( -19.736 -11.395 -5.113) 23.356 5.002 ( -19.736 -11.395 5.113) 23.356 6.676 ( -7.715 -4.454 -7.154) 11.426 6.676 ( -7.715 -4.454 7.154) 11.426 7.563 ( 8.522 4.920 -4.306) 10.742 7.563 ( 8.522 4.920 4.306) 10.742 8.842 ( -5.433 -3.137 -6.852) 9.290 8.842 ( -5.433 -3.137 6.852) 9.290 9.250 ( 0.806 0.465 -4.326) 4.425 9.250 ( 0.806 0.465 4.326) 4.425 10.446 ( 9.219 5.323 -8.578) 13.671 10.446 ( 9.219 5.323 8.578) 13.671 13.029 ( -9.231 -5.330 -6.297) 12.380 13.029 ( -9.231 -5.330 6.297) 12.380 13.350 ( 1.322 0.763 -2.060) 2.564 13.350 ( 1.322 0.763 2.060) 2.564 14.067 ( 4.940 2.852 -4.696) 7.388 14.067 ( 4.940 2.852 4.696) 7.388======================= Grid point 549 (67/84) =======================q-point: ( 0.23 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.443 ( 15.439 8.914 -8.448) 19.728 2.443 ( 15.439 8.914 8.448) 19.728 3.143 ( 15.769 9.104 -15.468) 23.892 3.143 ( 15.769 9.104 15.468) 23.892 3.633 ( 12.973 7.490 -13.458) 20.137 3.633 ( 12.973 7.490 13.458) 20.137 4.590 ( -15.076 -8.704 -10.320) 20.238 4.590 ( -15.076 -8.704 10.320) 20.238 6.476 ( -8.931 -5.156 -4.993) 11.458 6.476 ( -8.931 -5.156 4.993) 11.458 7.630 ( -1.661 -0.959 -4.769) 5.140 7.630 ( -1.661 -0.959 4.769) 5.140 8.807 ( 1.701 0.982 -6.872) 7.147 8.807 ( 1.701 0.982 6.872) 7.147 9.269 ( 0.704 0.407 -6.725) 6.774 9.269 ( 0.704 0.407 6.725) 6.774 10.605 ( 4.148 2.395 -6.529) 8.098 10.605 ( 4.148 2.395 6.529) 8.098 12.805 ( -9.266 -5.349 -11.065) 15.391 12.805 ( -9.266 -5.349 11.065) 15.391 13.371 ( 0.322 0.186 -2.130) 2.162 13.371 ( 0.322 0.186 2.130) 2.162 14.203 ( 6.437 3.716 -5.409) 9.193 14.203 ( 6.437 3.716 5.409) 9.193======================= Grid point 551 (68/84) =======================q-point: ( 0.31 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.804 ( 14.508 8.376 -3.678) 17.152 2.804 ( 14.508 8.376 3.678) 17.152 3.340 ( 3.540 2.044 -18.618) 19.061 3.340 ( 3.540 2.044 18.618) 19.061 3.937 ( 3.860 2.229 -5.737) 7.265 3.937 ( 3.860 2.229 5.737) 7.265 4.366 ( 1.668 0.963 -7.052) 7.310 4.366 ( 1.668 0.963 7.052) 7.310 6.265 ( -8.590 -4.960 -1.619) 10.051 6.265 ( -8.590 -4.960 1.619) 10.051 7.547 ( -4.339 -2.505 -4.582) 6.790 7.547 ( -4.339 -2.505 4.582) 6.790 8.876 ( 3.453 1.994 -4.005) 5.652 8.876 ( 3.453 1.994 4.005) 5.652 9.282 ( 0.442 0.255 -8.606) 8.622 9.282 ( 0.442 0.255 8.606) 8.622 10.654 ( 0.343 0.198 -3.877) 3.897 10.654 ( 0.343 0.198 3.877) 3.897 12.603 ( -7.491 -4.325 -15.316) 17.590 12.603 ( -7.491 -4.325 15.316) 17.590 13.364 ( -0.840 -0.485 -1.986) 2.210 13.364 ( -0.840 -0.485 1.986) 2.210 14.360 ( 6.447 3.722 -7.427) 10.516 14.360 ( 6.447 3.722 7.427) 10.516======================= Grid point 553 (69/84) =======================q-point: ( 0.38 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.109 ( 10.734 6.197 -0.578) 12.408 3.109 ( 10.734 6.197 0.578) 12.408 3.376 ( -0.160 -0.092 -14.770) 14.771 3.376 ( -0.160 -0.092 14.770) 14.771 3.807 ( -7.807 -4.507 -14.173) 16.797 3.807 ( -7.807 -4.507 14.173) 16.797 4.606 ( 11.399 6.581 -0.970) 13.198 4.606 ( 11.399 6.581 0.970) 13.198 6.081 ( -6.616 -3.820 -2.314) 7.983 6.081 ( -6.616 -3.820 2.314) 7.983 7.451 ( -3.409 -1.968 -3.309) 5.142 7.451 ( -3.409 -1.968 3.309) 5.142 8.952 ( 2.736 1.579 -3.546) 4.749 8.952 ( 2.736 1.579 3.546) 4.749 9.290 ( 0.200 0.115 -9.766) 9.769 9.290 ( 0.200 0.115 9.766) 9.769 10.641 ( -0.983 -0.567 -3.736) 3.905 10.641 ( -0.983 -0.567 3.736) 3.905 12.457 ( -4.774 -2.756 -17.944) 18.772 12.457 ( -4.774 -2.756 17.944) 18.772 13.338 ( -1.211 -0.699 -1.840) 2.311 13.338 ( -1.211 -0.699 1.840) 2.311 14.494 ( 4.622 2.669 -9.497) 10.894 14.494 ( 4.622 2.669 9.497) 10.894======================= Grid point 555 (70/84) =======================q-point: ( 0.46 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.290 ( 4.059 2.343 -2.591) 5.355 3.290 ( 4.059 2.343 2.591) 5.355 3.349 ( -1.294 -0.747 -5.386) 5.590 3.349 ( -1.294 -0.747 5.386) 5.590 3.687 ( -2.212 -1.277 -5.837) 6.371 3.687 ( -2.212 -1.277 5.837) 6.371 4.793 ( 4.015 2.318 -0.485) 4.661 4.793 ( 4.015 2.318 0.485) 4.661 5.968 ( -2.589 -1.495 -5.172) 5.974 5.968 ( -2.589 -1.495 5.172) 5.974 7.396 ( -1.206 -0.697 -1.646) 2.156 7.396 ( -1.206 -0.697 1.646) 2.156 8.998 ( 1.035 0.597 -4.181) 4.348 8.998 ( 1.035 0.597 4.181) 4.348 9.293 ( 0.051 0.030 -10.280) 10.280 9.293 ( 0.051 0.030 10.280) 10.280 10.621 ( -0.516 -0.298 -5.026) 5.061 10.621 ( -0.516 -0.298 5.026) 5.061 12.380 ( -1.637 -0.945 -19.013) 19.107 12.380 ( -1.637 -0.945 19.013) 19.107 13.315 ( -0.555 -0.321 -1.739) 1.854 13.315 ( -0.555 -0.321 1.739) 1.854 14.570 ( 1.653 0.954 -10.786) 10.954 14.570 ( 1.653 0.954 10.786) 10.954======================= Grid point 571 (71/84) =======================q-point: ( 0.08 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.015 ( 7.407 12.830 -14.845) 20.973 2.015 ( 7.407 12.830 14.845) 20.973 2.425 ( 15.482 26.815 -12.506) 33.394 2.425 ( 15.482 26.815 12.506) 33.394 3.430 ( 1.758 3.046 -28.417) 28.634 3.430 ( 1.758 3.046 28.417) 28.634 5.123 ( -12.728 -22.046 -0.918) 25.473 5.123 ( -12.728 -22.046 0.918) 25.473 6.744 ( -2.964 -5.133 -7.130) 9.272 6.744 ( -2.964 -5.133 7.130) 9.272 7.490 ( 6.676 11.563 -4.141) 13.979 7.490 ( 6.676 11.563 4.141) 13.979 8.839 ( -6.782 -11.747 -1.959) 13.705 8.839 ( -6.782 -11.747 1.959) 13.705 9.289 ( 2.609 4.520 -2.273) 5.692 9.289 ( 2.609 4.520 2.273) 5.692 10.379 ( 5.751 9.961 -8.732) 14.441 10.379 ( 5.751 9.961 8.732) 14.441 13.073 ( -5.668 -9.816 -1.792) 11.476 13.073 ( -5.668 -9.816 1.792) 11.476 13.358 ( 1.687 2.921 -0.673) 3.440 13.358 ( 1.687 2.921 0.673) 3.440 14.032 ( 2.256 3.907 -4.796) 6.585 14.032 ( 2.256 3.907 4.796) 6.585======================= Grid point 573 (72/84) =======================q-point: ( 0.15 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.330 ( 11.291 14.634 -10.731) 21.373 2.330 ( 11.291 14.634 10.731) 21.373 2.986 ( 16.708 19.581 -12.686) 28.696 2.986 ( 16.708 19.581 12.686) 28.696 3.540 ( 6.535 7.229 -18.815) 21.189 3.540 ( 6.535 7.229 18.815) 21.189 4.689 ( -12.426 -18.072 -4.646) 22.419 4.689 ( -12.426 -18.072 4.646) 22.419 6.619 ( -7.528 -1.059 -4.462) 8.814 6.619 ( -7.528 -1.059 4.462) 8.814 7.621 ( 1.231 -0.082 -2.693) 2.962 7.621 ( 1.231 -0.082 2.693) 2.962 8.654 ( 0.941 -12.242 -3.499) 12.767 8.654 ( 0.941 -12.242 3.499) 12.767 9.391 ( -0.555 10.767 -4.758) 11.784 9.391 ( -0.555 10.767 4.758) 11.784 10.550 ( 4.748 4.033 -7.322) 9.614 10.550 ( 4.748 4.033 7.322) 9.614 12.849 ( -6.679 -11.165 -4.556) 13.786 12.849 ( -6.679 -11.165 4.556) 13.786 13.418 ( -0.153 5.222 -1.043) 5.327 13.418 ( -0.153 5.222 1.043) 5.327 14.131 ( 4.744 3.202 -4.438) 7.242 14.131 ( 4.744 3.202 4.438) 7.242======================= Grid point 575 (73/84) =======================q-point: ( 0.23 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.691 ( 11.776 14.587 -6.429) 19.819 2.691 ( 11.776 14.587 6.429) 19.819 3.293 ( 4.991 4.642 -18.559) 19.771 3.293 ( 4.991 4.642 18.559) 19.771 3.856 ( 11.951 13.068 -3.984) 18.151 3.856 ( 11.951 13.068 3.984) 18.151 4.335 ( -5.578 -14.617 -8.847) 17.974 4.335 ( -5.578 -14.617 8.847) 17.974 6.458 ( -11.634 3.267 -0.876) 12.116 6.458 ( -11.634 3.267 0.876) 12.116 7.569 ( -2.535 -5.048 -4.350) 7.129 7.569 ( -2.535 -5.048 4.350) 7.129 8.613 ( 8.986 -14.609 -2.110) 17.281 8.613 ( 8.986 -14.609 2.110) 17.281 9.477 ( -4.596 14.653 -7.413) 17.052 9.477 ( -4.596 14.653 7.413) 17.052 10.627 ( 2.063 -0.453 -4.718) 5.169 10.627 ( 2.063 -0.453 4.718) 5.169 12.626 ( -5.214 -11.090 -9.196) 15.322 12.626 ( -5.214 -11.090 9.196) 15.322 13.449 ( -3.266 6.605 -1.154) 7.458 13.449 ( -3.266 6.605 1.154) 7.458 14.263 ( 6.914 1.998 -6.110) 9.441 14.263 ( 6.914 1.998 6.110) 9.441======================= Grid point 577 (74/84) =======================q-point: ( 0.31 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.025 ( 9.635 12.174 -1.792) 15.629 3.025 ( 9.635 12.174 1.792) 15.629 3.358 ( 1.206 -0.547 -16.405) 16.458 3.358 ( 1.206 -0.547 16.405) 16.458 3.860 ( -7.364 -9.412 -12.444) 17.253 3.860 ( -7.364 -9.412 12.444) 17.253 4.439 ( 14.504 6.316 -1.612) 15.902 4.439 ( 14.504 6.316 1.612) 15.902 6.284 ( -13.116 6.436 -2.664) 14.851 6.284 ( -13.116 6.436 2.664) 14.851 7.468 ( -2.270 -5.148 -4.286) 7.072 7.468 ( -2.270 -5.148 4.286) 7.072 8.645 ( 12.232 -16.948 -1.870) 20.985 8.645 ( 12.232 -16.948 1.870) 20.985 9.527 ( -7.393 15.966 -9.202) 19.856 9.527 ( -7.393 15.966 9.202) 19.856 10.629 ( 0.431 -2.621 -3.135) 4.109 10.629 ( 0.431 -2.621 3.135) 4.109 12.447 ( -2.574 -9.944 -12.780) 16.396 12.447 ( -2.574 -9.944 12.780) 16.396 13.442 ( -5.296 7.160 -1.528) 9.036 13.442 ( -5.296 7.160 1.528) 9.036 14.403 ( 6.960 0.433 -8.457) 10.961 14.403 ( 6.960 0.433 8.457) 10.961======================= Grid point 579 (75/84) =======================q-point: ( 0.38 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.252 ( 5.047 3.447 -4.942) 7.861 3.252 ( 5.047 3.447 4.942) 7.861 3.347 ( -0.327 -0.100 -7.447) 7.454 3.347 ( -0.327 -0.100 7.447) 7.454 3.676 ( -2.405 -6.625 -10.128) 12.339 3.676 ( -2.405 -6.625 10.128) 12.339 4.705 ( 8.634 3.030 -0.902) 9.194 4.705 ( 8.634 3.030 0.902) 9.194 6.142 ( -11.376 9.253 -5.329) 15.602 6.142 ( -11.376 9.253 5.329) 15.602 7.396 ( -0.839 -3.267 -2.925) 4.464 7.396 ( -0.839 -3.267 2.925) 4.464 8.686 ( 12.606 -18.573 -3.287) 22.686 8.686 ( 12.606 -18.573 3.287) 22.686 9.546 ( -8.637 15.826 -9.886) 20.562 9.546 ( -8.637 15.826 9.886) 20.562 10.605 ( 0.460 -2.919 -4.822) 5.656 10.605 ( 0.460 -2.919 4.822) 5.656 12.334 ( 0.472 -8.233 -14.649) 16.811 12.334 ( 0.472 -8.233 14.649) 16.811 13.418 ( -5.624 7.674 -1.742) 9.672 13.418 ( -5.624 7.674 1.742) 9.672 14.507 ( 4.973 -1.465 -10.339) 11.566 14.507 ( 4.973 -1.465 10.339) 11.566======================= Grid point 581 (76/84) =======================q-point: ( 0.46 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.271 ( 3.611 -6.255 -8.784) 11.372 3.271 ( 3.611 -6.255 8.784) 11.372 3.378 ( -2.699 4.674 -2.762) 6.063 3.378 ( -2.699 4.674 2.762) 6.063 3.628 ( 1.661 -2.878 -3.485) 4.815 3.628 ( 1.661 -2.878 3.485) 4.815 4.797 ( 1.063 -1.841 -0.568) 2.200 4.797 ( 1.063 -1.841 0.568) 2.200 6.085 ( -7.067 12.240 -6.370) 15.503 6.085 ( -7.067 12.240 6.370) 15.503 7.372 ( 0.923 -1.599 -1.815) 2.589 7.372 ( 0.923 -1.599 1.815) 2.589 8.704 ( 11.398 -19.743 -3.752) 23.104 8.704 ( 11.398 -19.743 3.752) 23.104 9.550 ( -8.962 15.523 -10.001) 20.526 9.550 ( -8.962 15.523 10.001) 20.526 10.593 ( 1.383 -2.395 -5.833) 6.455 10.593 ( 1.383 -2.395 5.833) 6.455 12.296 ( 3.670 -6.357 -15.165) 16.849 12.296 ( 3.670 -6.357 15.165) 16.849 13.407 ( -4.810 8.331 -1.770) 9.781 13.407 ( -4.810 8.331 1.770) 9.781 14.544 ( 1.970 -3.412 -11.057) 11.738 14.544 ( 1.970 -3.412 11.057) 11.738======================= Grid point 601 (77/84) =======================q-point: ( 0.15 0.15 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.665 ( 9.920 17.181 -8.073) 21.419 2.665 ( 9.920 17.181 8.073) 21.419 3.271 ( 4.128 7.150 -18.418) 20.184 3.271 ( 4.128 7.150 18.418) 20.184 3.814 ( 10.983 19.023 -4.595) 22.442 3.814 ( 10.983 19.023 4.595) 22.442 4.299 ( -10.872 -18.830 -3.167) 21.973 4.299 ( -10.872 -18.830 3.167) 21.973 6.611 ( -0.206 -0.356 -0.923) 1.011 6.611 ( -0.206 -0.356 0.923) 1.011 7.555 ( -3.343 -5.791 -1.240) 6.801 7.555 ( -3.343 -5.791 1.240) 6.801 8.435 ( -4.639 -8.034 -1.742) 9.439 8.435 ( -4.639 -8.034 1.742) 9.439 9.607 ( 5.396 9.345 -7.582) 13.188 9.607 ( 5.396 9.345 7.582) 13.188 10.599 ( 0.430 0.746 -4.995) 5.069 10.599 ( 0.430 0.746 4.995) 5.069 12.608 ( -6.710 -11.622 -0.610) 13.433 12.608 ( -6.710 -11.622 0.610) 13.433 13.530 ( 2.848 4.933 -3.552) 6.713 13.530 ( 2.848 4.933 3.552) 6.713 14.200 ( 2.159 3.739 -4.924) 6.548 14.200 ( 2.159 3.739 4.924) 6.548======================= Grid point 603 (78/84) =======================q-point: ( 0.23 0.15 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.999 ( 8.557 13.707 -3.543) 16.543 2.999 ( 8.557 13.707 3.543) 16.543 3.339 ( 0.728 0.501 -15.834) 15.859 3.339 ( 0.728 0.501 15.834) 15.859 3.907 ( -10.137 -12.305 -8.846) 18.232 3.907 ( -10.137 -12.305 8.846) 18.232 4.254 ( 14.385 11.353 -1.665) 18.401 4.254 ( 14.385 11.353 1.665) 18.401 6.582 ( -7.875 8.038 -5.783) 12.652 6.582 ( -7.875 8.038 5.783) 12.652 7.424 ( -1.735 -8.768 -3.234) 9.505 7.424 ( -1.735 -8.768 3.234) 9.505 8.328 ( 3.678 -12.206 -0.804) 12.774 8.328 ( 3.678 -12.206 0.804) 12.774 9.757 ( -0.820 11.767 -9.925) 15.416 9.757 ( -0.820 11.767 9.925) 15.416 10.588 ( 0.051 -3.174 -2.065) 3.787 10.588 ( 0.051 -3.174 2.065) 3.787 12.391 ( -4.283 -10.954 -4.595) 12.628 12.391 ( -4.283 -10.954 4.595) 12.628 13.602 ( -2.024 7.520 -5.772) 9.694 13.602 ( -2.024 7.520 5.772) 9.694 14.288 ( 5.071 0.537 -7.023) 8.679 14.288 ( 5.071 0.537 7.023) 8.679======================= Grid point 605 (79/84) =======================q-point: ( 0.31 0.15 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.167 ( 2.446 -4.542 -11.705) 12.791 3.167 ( 2.446 -4.542 11.705) 12.791 3.369 ( 1.529 4.794 -5.755) 7.645 3.369 ( 1.529 4.794 5.755) 7.645 3.680 ( -4.299 -3.786 -10.120) 11.629 3.680 ( -4.299 -3.786 10.120) 11.629 4.570 ( 10.390 5.236 -1.355) 11.713 4.570 ( 10.390 5.236 1.355) 11.713 6.501 ( -13.326 14.002 -7.725) 20.816 6.501 ( -13.326 14.002 7.725) 20.816 7.341 ( 1.601 -6.939 -4.506) 8.427 7.341 ( 1.601 -6.939 4.506) 8.427 8.296 ( 8.813 -16.423 -0.511) 18.645 8.296 ( 8.813 -16.423 0.511) 18.645 9.824 ( -5.304 12.257 -10.318) 16.877 9.824 ( -5.304 12.257 10.318) 16.877 10.551 ( 0.778 -4.654 -4.295) 6.381 10.551 ( 0.778 -4.654 4.295) 6.381 12.239 ( -0.988 -9.518 -7.448) 12.126 12.239 ( -0.988 -9.518 7.448) 12.126 13.619 ( -5.492 9.411 -6.730) 12.807 13.619 ( -5.492 9.411 6.730) 12.807 14.380 ( 6.066 -2.575 -9.510) 11.570 14.380 ( 6.066 -2.575 9.510) 11.570======================= Grid point 607 (80/84) =======================q-point: ( 0.38 0.15 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.097 ( 3.554 -12.494 -19.892) 23.758 3.097 ( 3.554 -12.494 19.892) 23.758 3.429 ( 0.952 0.632 -5.317) 5.438 3.429 ( 0.952 0.632 5.317) 5.438 3.655 ( -2.829 6.885 -3.656) 8.293 3.655 ( -2.829 6.885 3.656) 8.293 4.726 ( 4.865 -1.031 -1.419) 5.172 4.726 ( 4.865 -1.031 1.419) 5.172 6.424 ( -12.557 17.186 -7.380) 22.528 6.424 ( -12.557 17.186 7.380) 22.528 7.324 ( 1.926 -3.563 -3.798) 5.553 7.324 ( 1.926 -3.563 3.798) 5.553 8.292 ( 11.161 -19.294 -1.059) 22.315 8.292 ( 11.161 -19.294 1.059) 22.315 9.836 ( -6.808 11.868 -9.736) 16.793 9.836 ( -6.808 11.868 9.736) 16.793 10.528 ( 1.837 -4.323 -7.524) 8.870 10.528 ( 1.837 -4.323 7.524) 8.870 12.162 ( 2.313 -7.729 -8.669) 11.842 12.162 ( 2.313 -7.729 8.669) 11.842 13.613 ( -6.412 10.573 -6.874) 14.147 13.613 ( -6.412 10.573 6.874) 14.147 14.438 ( 4.646 -5.008 -11.061) 13.001 14.438 ( 4.646 -5.008 11.061) 13.001======================= Grid point 629 (81/84) =======================q-point: ( 0.23 0.23 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.116 ( -2.718 -4.708 -13.737) 14.773 3.116 ( -2.718 -4.708 13.737) 14.773 3.379 ( 2.182 3.779 -6.423) 7.765 3.379 ( 2.182 3.779 6.423) 7.765 3.712 ( -1.497 -2.594 -7.712) 8.273 3.712 ( -1.497 -2.594 7.712) 8.273 4.493 ( 5.586 9.675 -1.186) 11.235 4.493 ( 5.586 9.675 1.186) 11.235 6.755 ( 4.397 7.615 -10.744) 13.884 6.755 ( 4.397 7.615 10.744) 13.884 7.245 ( -4.141 -7.173 -0.613) 8.305 7.245 ( -4.141 -7.173 0.613) 8.305 8.119 ( -4.847 -8.395 -0.260) 9.698 8.119 ( -4.847 -8.395 0.260) 9.698 9.944 ( 3.613 6.258 -10.394) 12.659 9.944 ( 3.613 6.258 10.394) 12.659 10.512 ( -2.131 -3.691 -3.003) 5.214 10.512 ( -2.131 -3.691 3.003) 5.214 12.196 ( -4.509 -7.810 -2.261) 9.297 12.196 ( -4.509 -7.810 2.261) 9.297 13.736 ( 2.954 5.117 -9.106) 10.855 13.736 ( 2.954 5.117 9.106) 10.855 14.295 ( 0.211 0.366 -8.643) 8.654 14.295 ( 0.211 0.366 8.643) 8.654======================= Grid point 631 (82/84) =======================q-point: ( 0.31 0.23 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.946 ( -2.318 -12.562 -26.713) 29.610 2.946 ( -2.318 -12.562 26.713) 29.610 3.406 ( 0.275 -1.246 -6.933) 7.049 3.406 ( 0.275 -1.246 6.933) 7.049 3.783 ( 0.755 10.035 -1.463) 10.169 3.783 ( 0.755 10.035 1.463) 10.169 4.634 ( 4.234 1.092 -2.265) 4.925 4.634 ( 4.234 1.092 2.265) 4.925 6.827 ( -10.654 16.749 -9.194) 21.876 6.827 ( -10.654 16.749 9.194) 21.876 7.202 ( 6.861 -5.922 -5.530) 10.617 7.202 ( 6.861 -5.922 5.530) 10.617 7.974 ( 2.197 -15.034 -1.095) 15.233 7.974 ( 2.197 -15.034 1.095) 15.233 10.017 ( -2.241 6.382 -7.619) 10.189 10.017 ( -2.241 6.382 7.619) 10.189 10.456 ( 0.576 -3.996 -9.592) 10.407 10.456 ( 0.576 -3.996 9.592) 10.407 12.076 ( -0.944 -6.081 -3.341) 7.002 12.076 ( -0.944 -6.081 3.341) 7.002 13.808 ( -2.606 8.687 -10.018) 13.514 13.808 ( -2.606 8.687 10.018) 13.514 14.305 ( 3.225 -4.463 -10.411) 11.778 14.305 ( 3.225 -4.463 10.411) 11.778======================= Grid point 633 (83/84) =======================q-point: ( 0.38 0.23 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.853 ( 5.574 -9.655 -31.071) 33.011 2.853 ( 5.574 -9.655 31.071) 33.011 3.399 ( 1.040 -1.801 -4.733) 5.170 3.399 ( 1.040 -1.801 4.733) 5.170 3.849 ( -5.239 9.075 -1.066) 10.533 3.849 ( -5.239 9.075 1.066) 10.533 4.675 ( 1.869 -3.238 -2.664) 4.591 4.675 ( 1.869 -3.238 2.664) 4.591 6.802 ( -10.565 18.299 -5.862) 21.928 6.802 ( -10.565 18.299 5.862) 21.928 7.257 ( 1.664 -2.882 -7.271) 7.996 7.257 ( 1.664 -2.882 7.271) 7.996 7.909 ( 9.961 -17.253 -1.585) 19.985 7.909 ( 9.961 -17.253 1.585) 19.985 10.024 ( -3.641 6.307 -6.066) 9.478 10.024 ( -3.641 6.307 6.066) 9.478 10.443 ( 1.974 -3.420 -12.919) 13.509 10.443 ( 1.974 -3.420 12.919) 13.509 12.037 ( 2.443 -4.231 -3.896) 6.249 12.037 ( 2.443 -4.231 3.896) 6.249 13.828 ( -5.649 9.785 -9.808) 14.962 13.828 ( -5.649 9.785 9.808) 14.962 14.312 ( 3.934 -6.815 -11.172) 13.665 14.312 ( 3.934 -6.815 11.172) 13.665======================= Grid point 659 (84/84) =======================q-point: ( 0.31 0.31 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 182Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.747 ( -3.167 -5.485 -35.592) 36.151 2.747 ( -3.167 -5.485 35.592) 36.151 3.379 ( -0.489 -0.847 -3.058) 3.210 3.379 ( -0.489 -0.847 3.058) 3.210 3.955 ( 2.935 5.083 -0.311) 5.878 3.955 ( 2.935 5.083 0.311) 5.878 4.632 ( -0.337 -0.584 -3.535) 3.599 4.632 ( -0.337 -0.584 3.535) 3.599 7.058 ( 0.356 0.616 -0.954) 1.190 7.058 ( 0.356 0.616 0.954) 1.190 7.209 ( 5.931 10.273 -16.047) 19.956 7.209 ( 5.931 10.273 16.047) 19.956 7.683 ( -6.934 -12.010 -1.737) 13.976 7.683 ( -6.934 -12.010 1.737) 13.976 10.090 ( 0.704 1.219 -1.374) 1.967 10.090 ( 0.704 1.219 1.374) 1.967 10.405 ( -0.565 -0.979 -17.445) 17.481 10.405 ( -0.565 -0.979 17.445) 17.481 11.993 ( -1.162 -2.012 -1.104) 2.573 11.993 ( -1.162 -2.012 1.104) 2.573 13.959 ( 2.979 5.160 -8.952) 10.753 13.959 ( 2.979 5.160 8.952) 10.753 14.212 ( -2.175 -3.768 -8.898) 9.905 14.212 ( -2.175 -3.768 8.898) 9.905=================== 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 3/24336 10.0 894.404 894.404 788.179 -0.000 -0.000 0.000 3/24336 20.0 147.797 147.797 183.425 -0.000 -0.000 0.000 3/24336 30.0 67.454 67.454 84.689 -0.000 -0.000 0.000 3/24336 40.0 42.628 42.628 52.824 -0.000 -0.000 0.000 3/24336 50.0 29.941 29.941 36.877 -0.000 -0.000 0.000 3/24336 60.0 22.370 22.370 27.242 -0.000 -0.000 0.000 3/24336 70.0 17.503 17.503 20.942 -0.000 -0.000 0.000 3/24336 80.0 14.202 14.202 16.635 -0.000 -0.000 0.000 3/24336 90.0 11.864 11.864 13.589 -0.000 -0.000 0.000 3/24336 100.0 10.146 10.146 11.372 -0.000 -0.000 0.000 3/24336 110.0 8.844 8.844 9.714 -0.000 -0.000 0.000 3/24336 120.0 7.830 7.830 8.444 -0.000 -0.000 0.000 3/24336 130.0 7.022 7.022 7.450 -0.000 -0.000 0.000 3/24336 140.0 6.366 6.366 6.656 -0.000 -0.000 0.000 3/24336 150.0 5.823 5.823 6.011 -0.000 -0.000 0.000 3/24336 160.0 5.368 5.368 5.478 -0.000 -0.000 0.000 3/24336 170.0 4.980 4.980 5.032 -0.000 -0.000 0.000 3/24336 180.0 4.647 4.647 4.654 -0.000 -0.000 0.000 3/24336 190.0 4.356 4.356 4.329 -0.000 -0.000 0.000 3/24336 200.0 4.102 4.102 4.048 -0.000 -0.000 0.000 3/24336 210.0 3.876 3.876 3.801 -0.000 -0.000 0.000 3/24336 220.0 3.675 3.675 3.584 -0.000 -0.000 0.000 3/24336 230.0 3.495 3.495 3.392 -0.000 -0.000 0.000 3/24336 240.0 3.332 3.332 3.219 -0.000 -0.000 0.000 3/24336 250.0 3.185 3.185 3.064 -0.000 -0.000 0.000 3/24336 260.0 3.050 3.050 2.924 -0.000 -0.000 0.000 3/24336 270.0 2.927 2.927 2.797 -0.000 -0.000 0.000 3/24336 280.0 2.813 2.813 2.681 -0.000 -0.000 0.000 3/24336 290.0 2.709 2.709 2.574 -0.000 -0.000 0.000 3/24336 300.0 2.612 2.612 2.476 -0.000 -0.000 0.000 3/24336 310.0 2.522 2.522 2.385 -0.000 -0.000 0.000 3/24336 320.0 2.438 2.438 2.301 -0.000 -0.000 0.000 3/24336 330.0 2.360 2.360 2.223 -0.000 -0.000 0.000 3/24336 340.0 2.287 2.287 2.150 -0.000 -0.000 0.000 3/24336 350.0 2.218 2.218 2.082 -0.000 -0.000 0.000 3/24336 360.0 2.154 2.154 2.019 -0.000 -0.000 0.000 3/24336 370.0 2.093 2.093 1.959 -0.000 -0.000 0.000 3/24336 380.0 2.036 2.036 1.903 -0.000 -0.000 0.000 3/24336 390.0 1.981 1.981 1.850 -0.000 -0.000 0.000 3/24336 400.0 1.930 1.930 1.800 -0.000 -0.000 0.000 3/24336 410.0 1.881 1.881 1.753 -0.000 -0.000 0.000 3/24336 420.0 1.835 1.835 1.708 -0.000 -0.000 0.000 3/24336 430.0 1.791 1.791 1.665 -0.000 -0.000 0.000 3/24336 440.0 1.749 1.749 1.625 -0.000 -0.000 0.000 3/24336 450.0 1.709 1.709 1.587 -0.000 -0.000 0.000 3/24336 460.0 1.671 1.671 1.550 -0.000 -0.000 0.000 3/24336 470.0 1.635 1.635 1.515 -0.000 -0.000 0.000 3/24336 480.0 1.600 1.600 1.482 -0.000 -0.000 0.000 3/24336 490.0 1.566 1.566 1.450 -0.000 -0.000 0.000 3/24336 500.0 1.534 1.534 1.420 -0.000 -0.000 0.000 3/24336 510.0 1.504 1.504 1.390 -0.000 -0.000 0.000 3/24336 520.0 1.474 1.474 1.362 -0.000 -0.000 0.000 3/24336 530.0 1.446 1.446 1.336 -0.000 -0.000 0.000 3/24336 540.0 1.419 1.419 1.310 -0.000 -0.000 0.000 3/24336 550.0 1.392 1.392 1.285 -0.000 -0.000 0.000 3/24336 560.0 1.367 1.367 1.261 -0.000 -0.000 0.000 3/24336 570.0 1.343 1.343 1.238 -0.000 -0.000 0.000 3/24336 580.0 1.319 1.319 1.216 -0.000 -0.000 0.000 3/24336 590.0 1.296 1.296 1.195 -0.000 -0.000 0.000 3/24336 600.0 1.275 1.275 1.174 -0.000 -0.000 0.000 3/24336 610.0 1.253 1.253 1.154 -0.000 -0.000 0.000 3/24336 620.0 1.233 1.233 1.135 -0.000 -0.000 0.000 3/24336 630.0 1.213 1.213 1.117 -0.000 -0.000 0.000 3/24336 640.0 1.194 1.194 1.099 -0.000 -0.000 0.000 3/24336 650.0 1.175 1.175 1.081 -0.000 -0.000 0.000 3/24336 660.0 1.157 1.157 1.064 -0.000 -0.000 0.000 3/24336 670.0 1.140 1.140 1.048 -0.000 -0.000 0.000 3/24336 680.0 1.123 1.123 1.032 -0.000 -0.000 0.000 3/24336 690.0 1.107 1.107 1.017 -0.000 -0.000 0.000 3/24336 700.0 1.091 1.091 1.002 -0.000 -0.000 0.000 3/24336 710.0 1.075 1.075 0.988 -0.000 -0.000 0.000 3/24336 720.0 1.060 1.060 0.974 -0.000 -0.000 0.000 3/24336 730.0 1.045 1.045 0.960 -0.000 -0.000 0.000 3/24336 740.0 1.031 1.031 0.947 -0.000 -0.000 0.000 3/24336 750.0 1.017 1.017 0.934 -0.000 -0.000 0.000 3/24336 760.0 1.004 1.004 0.921 -0.000 -0.000 0.000 3/24336 770.0 0.991 0.991 0.909 -0.000 -0.000 0.000 3/24336 780.0 0.978 0.978 0.897 -0.000 -0.000 0.000 3/24336 790.0 0.966 0.966 0.886 -0.000 -0.000 0.000 3/24336 800.0 0.953 0.953 0.874 -0.000 -0.000 0.000 3/24336 810.0 0.942 0.942 0.863 -0.000 -0.000 0.000 3/24336 820.0 0.930 0.930 0.853 -0.000 -0.000 0.000 3/24336 830.0 0.919 0.919 0.842 -0.000 -0.000 0.000 3/24336 840.0 0.908 0.908 0.832 -0.000 -0.000 0.000 3/24336 850.0 0.897 0.897 0.822 -0.000 -0.000 0.000 3/24336 860.0 0.887 0.887 0.812 -0.000 -0.000 0.000 3/24336 870.0 0.876 0.876 0.803 -0.000 -0.000 0.000 3/24336 880.0 0.866 0.866 0.794 -0.000 -0.000 0.000 3/24336 890.0 0.857 0.857 0.785 -0.000 -0.000 0.000 3/24336 900.0 0.847 0.847 0.776 -0.000 -0.000 0.000 3/24336 910.0 0.838 0.838 0.767 -0.000 -0.000 0.000 3/24336 920.0 0.828 0.828 0.759 -0.000 -0.000 0.000 3/24336 930.0 0.820 0.820 0.750 -0.000 -0.000 0.000 3/24336 940.0 0.811 0.811 0.742 -0.000 -0.000 0.000 3/24336 950.0 0.802 0.802 0.734 -0.000 -0.000 0.000 3/24336 960.0 0.794 0.794 0.727 -0.000 -0.000 0.000 3/24336 970.0 0.786 0.786 0.719 -0.000 -0.000 0.000 3/24336 980.0 0.778 0.778 0.712 -0.000 -0.000 0.000 3/24336 990.0 0.770 0.770 0.704 -0.000 -0.000 0.000 3/24336 1000.0 0.762 0.762 0.697 -0.000 -0.000 0.000 3/24336Thermal conductivity related properties were written into "kappa-m13136.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 18:39:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|