# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/ba4e92a1-651a-4403-806e-f4f4606f7cab/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 AlTlSe2 / I4/mcm (140) / materials id 9579](https://mdr.nims.go.jp/datasets/70bb6ec5-9785-4bf3-a159-20a74d96081f) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 23:24:03]-------------------------Compiled with OpenMP support (max 48 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I4/mcm (140)Number of symmetry operations in supercell: 256------------------------------ primitive cell ------------------------------Lattice vectors: a -3.985582270000000 3.985582270000000 3.162528590000000 b 3.985582270000000 -3.985582270000000 3.162528590000000 c 3.985582270000000 3.985582270000000 -3.162528590000000Atomic positions (fractional): *1 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 2 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 *3 Se 0.16272772135612 0.33727227864388 0.50000000000000 78.960 4 Se 0.33727227864388 0.83727227864388 0.17454455728776 78.960 5 Se 0.83727227864388 0.66272772135612 0.50000000000000 78.960 6 Se 0.66272772135612 0.16272772135612 0.82545544271224 78.960 *7 Tl 0.75000000000000 0.75000000000000 0.00000000000000 204.383 8 Tl 0.25000000000000 0.25000000000000 0.00000000000000 204.383-------------------------------- unit cell ---------------------------------Lattice vectors: a 7.971164540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.971164540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.325057180000000Atomic positions (fractional): *1 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 1 2 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 2 3 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 1 4 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 2 *5 Se 0.33727227864388 0.16272772135612 0.00000000000000 78.960 > 3 6 Se 0.33727227864388 0.83727227864388 0.50000000000000 78.960 > 4 7 Se 0.66272772135612 0.83727227864388 0.00000000000000 78.960 > 5 8 Se 0.66272772135612 0.16272772135612 0.50000000000000 78.960 > 6 9 Se 0.83727227864388 0.66272772135612 0.50000000000000 78.960 > 3 10 Se 0.83727227864388 0.33727227864388 0.00000000000000 78.960 > 4 11 Se 0.16272772135612 0.33727227864388 0.50000000000000 78.960 > 5 12 Se 0.16272772135612 0.66272772135612 0.00000000000000 78.960 > 6 *13 Tl 0.00000000000000 0.00000000000000 0.75000000000000 204.383 > 7 14 Tl 0.00000000000000 0.00000000000000 0.25000000000000 204.383 > 8 15 Tl 0.50000000000000 0.50000000000000 0.25000000000000 204.383 > 7 16 Tl 0.50000000000000 0.50000000000000 0.75000000000000 204.383 > 8-------------------------------- super cell --------------------------------Lattice vectors: a 15.942329080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.942329080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.650114360000000Atomic positions (fractional): *1 Al 0.25000000000000 0.00000000000000 0.12500000000000 26.982 > 1 2 Al 0.75000000000000 0.00000000000000 0.12500000000000 26.982 > 1 3 Al 0.25000000000000 0.50000000000000 0.12500000000000 26.982 > 1 4 Al 0.75000000000000 0.50000000000000 0.12500000000000 26.982 > 1 5 Al 0.25000000000000 0.00000000000000 0.62500000000000 26.982 > 1 6 Al 0.75000000000000 0.00000000000000 0.62500000000000 26.982 > 1 7 Al 0.25000000000000 0.50000000000000 0.62500000000000 26.982 > 1 8 Al 0.75000000000000 0.50000000000000 0.62500000000000 26.982 > 1 9 Al 0.25000000000000 0.00000000000000 0.37500000000000 26.982 > 2 10 Al 0.75000000000000 0.00000000000000 0.37500000000000 26.982 > 2 11 Al 0.25000000000000 0.50000000000000 0.37500000000000 26.982 > 2 12 Al 0.75000000000000 0.50000000000000 0.37500000000000 26.982 > 2 13 Al 0.25000000000000 0.00000000000000 0.87500000000000 26.982 > 2 14 Al 0.75000000000000 0.00000000000000 0.87500000000000 26.982 > 2 15 Al 0.25000000000000 0.50000000000000 0.87500000000000 26.982 > 2 16 Al 0.75000000000000 0.50000000000000 0.87500000000000 26.982 > 2 17 Al 0.00000000000000 0.25000000000000 0.37500000000000 26.982 > 1 18 Al 0.50000000000000 0.25000000000000 0.37500000000000 26.982 > 1 19 Al 0.00000000000000 0.75000000000000 0.37500000000000 26.982 > 1 20 Al 0.50000000000000 0.75000000000000 0.37500000000000 26.982 > 1 21 Al 0.00000000000000 0.25000000000000 0.87500000000000 26.982 > 1 22 Al 0.50000000000000 0.25000000000000 0.87500000000000 26.982 > 1 23 Al 0.00000000000000 0.75000000000000 0.87500000000000 26.982 > 1 24 Al 0.50000000000000 0.75000000000000 0.87500000000000 26.982 > 1 25 Al 0.00000000000000 0.25000000000000 0.12500000000000 26.982 > 2 26 Al 0.50000000000000 0.25000000000000 0.12500000000000 26.982 > 2 27 Al 0.00000000000000 0.75000000000000 0.12500000000000 26.982 > 2 28 Al 0.50000000000000 0.75000000000000 0.12500000000000 26.982 > 2 29 Al 0.00000000000000 0.25000000000000 0.62500000000000 26.982 > 2 30 Al 0.50000000000000 0.25000000000000 0.62500000000000 26.982 > 2 31 Al 0.00000000000000 0.75000000000000 0.62500000000000 26.982 > 2 32 Al 0.50000000000000 0.75000000000000 0.62500000000000 26.982 > 2 *33 Se 0.16863613932194 0.08136386067806 0.00000000000000 78.960 > 3 34 Se 0.66863613932194 0.08136386067806 0.00000000000000 78.960 > 3 35 Se 0.16863613932194 0.58136386067806 0.00000000000000 78.960 > 3 36 Se 0.66863613932194 0.58136386067806 0.00000000000000 78.960 > 3 37 Se 0.16863613932194 0.08136386067806 0.50000000000000 78.960 > 3 38 Se 0.66863613932194 0.08136386067806 0.50000000000000 78.960 > 3 39 Se 0.16863613932194 0.58136386067806 0.50000000000000 78.960 > 3 40 Se 0.66863613932194 0.58136386067806 0.50000000000000 78.960 > 3 41 Se 0.16863613932194 0.41863613932194 0.25000000000000 78.960 > 4 42 Se 0.66863613932194 0.41863613932194 0.25000000000000 78.960 > 4 43 Se 0.16863613932194 0.91863613932194 0.25000000000000 78.960 > 4 44 Se 0.66863613932194 0.91863613932194 0.25000000000000 78.960 > 4 45 Se 0.16863613932194 0.41863613932194 0.75000000000000 78.960 > 4 46 Se 0.66863613932194 0.41863613932194 0.75000000000000 78.960 > 4 47 Se 0.16863613932194 0.91863613932194 0.75000000000000 78.960 > 4 48 Se 0.66863613932194 0.91863613932194 0.75000000000000 78.960 > 4 49 Se 0.33136386067806 0.41863613932194 0.00000000000000 78.960 > 5 50 Se 0.83136386067806 0.41863613932194 0.00000000000000 78.960 > 5 51 Se 0.33136386067806 0.91863613932194 0.00000000000000 78.960 > 5 52 Se 0.83136386067806 0.91863613932194 0.00000000000000 78.960 > 5 53 Se 0.33136386067806 0.41863613932194 0.50000000000000 78.960 > 5 54 Se 0.83136386067806 0.41863613932194 0.50000000000000 78.960 > 5 55 Se 0.33136386067806 0.91863613932194 0.50000000000000 78.960 > 5 56 Se 0.83136386067806 0.91863613932194 0.50000000000000 78.960 > 5 57 Se 0.33136386067806 0.08136386067806 0.25000000000000 78.960 > 6 58 Se 0.83136386067806 0.08136386067806 0.25000000000000 78.960 > 6 59 Se 0.33136386067806 0.58136386067806 0.25000000000000 78.960 > 6 60 Se 0.83136386067806 0.58136386067806 0.25000000000000 78.960 > 6 61 Se 0.33136386067806 0.08136386067806 0.75000000000000 78.960 > 6 62 Se 0.83136386067806 0.08136386067806 0.75000000000000 78.960 > 6 63 Se 0.33136386067806 0.58136386067806 0.75000000000000 78.960 > 6 64 Se 0.83136386067806 0.58136386067806 0.75000000000000 78.960 > 6 65 Se 0.41863613932194 0.33136386067806 0.25000000000000 78.960 > 3 66 Se 0.91863613932194 0.33136386067806 0.25000000000000 78.960 > 3 67 Se 0.41863613932194 0.83136386067806 0.25000000000000 78.960 > 3 68 Se 0.91863613932194 0.83136386067806 0.25000000000000 78.960 > 3 69 Se 0.41863613932194 0.33136386067806 0.75000000000000 78.960 > 3 70 Se 0.91863613932194 0.33136386067806 0.75000000000000 78.960 > 3 71 Se 0.41863613932194 0.83136386067806 0.75000000000000 78.960 > 3 72 Se 0.91863613932194 0.83136386067806 0.75000000000000 78.960 > 3 73 Se 0.41863613932194 0.16863613932194 0.00000000000000 78.960 > 4 74 Se 0.91863613932194 0.16863613932194 0.00000000000000 78.960 > 4 75 Se 0.41863613932194 0.66863613932194 0.00000000000000 78.960 > 4 76 Se 0.91863613932194 0.66863613932194 0.00000000000000 78.960 > 4 77 Se 0.41863613932194 0.16863613932194 0.50000000000000 78.960 > 4 78 Se 0.91863613932194 0.16863613932194 0.50000000000000 78.960 > 4 79 Se 0.41863613932194 0.66863613932194 0.50000000000000 78.960 > 4 80 Se 0.91863613932194 0.66863613932194 0.50000000000000 78.960 > 4 81 Se 0.08136386067806 0.16863613932194 0.25000000000000 78.960 > 5 82 Se 0.58136386067806 0.16863613932194 0.25000000000000 78.960 > 5 83 Se 0.08136386067806 0.66863613932194 0.25000000000000 78.960 > 5 84 Se 0.58136386067806 0.66863613932194 0.25000000000000 78.960 > 5 85 Se 0.08136386067806 0.16863613932194 0.75000000000000 78.960 > 5 86 Se 0.58136386067806 0.16863613932194 0.75000000000000 78.960 > 5 87 Se 0.08136386067806 0.66863613932194 0.75000000000000 78.960 > 5 88 Se 0.58136386067806 0.66863613932194 0.75000000000000 78.960 > 5 89 Se 0.08136386067806 0.33136386067806 0.00000000000000 78.960 > 6 90 Se 0.58136386067806 0.33136386067806 0.00000000000000 78.960 > 6 91 Se 0.08136386067806 0.83136386067806 0.00000000000000 78.960 > 6 92 Se 0.58136386067806 0.83136386067806 0.00000000000000 78.960 > 6 93 Se 0.08136386067806 0.33136386067806 0.50000000000000 78.960 > 6 94 Se 0.58136386067806 0.33136386067806 0.50000000000000 78.960 > 6 95 Se 0.08136386067806 0.83136386067806 0.50000000000000 78.960 > 6 96 Se 0.58136386067806 0.83136386067806 0.50000000000000 78.960 > 6 *97 Tl 0.00000000000000 0.00000000000000 0.37500000000000 204.383 > 7 98 Tl 0.50000000000000 0.00000000000000 0.37500000000000 204.383 > 7 99 Tl 0.00000000000000 0.50000000000000 0.37500000000000 204.383 > 7 100 Tl 0.50000000000000 0.50000000000000 0.37500000000000 204.383 > 7 101 Tl 0.00000000000000 0.00000000000000 0.87500000000000 204.383 > 7 102 Tl 0.50000000000000 0.00000000000000 0.87500000000000 204.383 > 7 103 Tl 0.00000000000000 0.50000000000000 0.87500000000000 204.383 > 7 104 Tl 0.50000000000000 0.50000000000000 0.87500000000000 204.383 > 7 105 Tl 0.00000000000000 0.00000000000000 0.12500000000000 204.383 > 8 106 Tl 0.50000000000000 0.00000000000000 0.12500000000000 204.383 > 8 107 Tl 0.00000000000000 0.50000000000000 0.12500000000000 204.383 > 8 108 Tl 0.50000000000000 0.50000000000000 0.12500000000000 204.383 > 8 109 Tl 0.00000000000000 0.00000000000000 0.62500000000000 204.383 > 8 110 Tl 0.50000000000000 0.00000000000000 0.62500000000000 204.383 > 8 111 Tl 0.00000000000000 0.50000000000000 0.62500000000000 204.383 > 8 112 Tl 0.50000000000000 0.50000000000000 0.62500000000000 204.383 > 8 113 Tl 0.25000000000000 0.25000000000000 0.12500000000000 204.383 > 7 114 Tl 0.75000000000000 0.25000000000000 0.12500000000000 204.383 > 7 115 Tl 0.25000000000000 0.75000000000000 0.12500000000000 204.383 > 7 116 Tl 0.75000000000000 0.75000000000000 0.12500000000000 204.383 > 7 117 Tl 0.25000000000000 0.25000000000000 0.62500000000000 204.383 > 7 118 Tl 0.75000000000000 0.25000000000000 0.62500000000000 204.383 > 7 119 Tl 0.25000000000000 0.75000000000000 0.62500000000000 204.383 > 7 120 Tl 0.75000000000000 0.75000000000000 0.62500000000000 204.383 > 7 121 Tl 0.25000000000000 0.25000000000000 0.37500000000000 204.383 > 8 122 Tl 0.75000000000000 0.25000000000000 0.37500000000000 204.383 > 8 123 Tl 0.25000000000000 0.75000000000000 0.37500000000000 204.383 > 8 124 Tl 0.75000000000000 0.75000000000000 0.37500000000000 204.383 > 8 125 Tl 0.25000000000000 0.25000000000000 0.87500000000000 204.383 > 8 126 Tl 0.75000000000000 0.25000000000000 0.87500000000000 204.383 > 8 127 Tl 0.25000000000000 0.75000000000000 0.87500000000000 204.383 > 8 128 Tl 0.75000000000000 0.75000000000000 0.87500000000000 204.383 > 8----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 9.2580364 0.0000000 0.0000000 0.0000000 9.2580364 0.0000000 0.0000000 0.0000000 9.5562973-------------------------- Born effective charges -------------------------- 1 Al 1.9108737 0.0000000 0.0000000 0.0000000 1.9108737 0.0000000 0.0000000 0.0000000 3.4679548 2 Al 1.9108737 0.0000000 0.0000000 0.0000000 1.9108737 0.0000000 0.0000000 0.0000000 3.4679548 3 Se -2.2661641 0.0944608 0.0000000 0.0944608 -2.2661641 0.0000000 0.0000000 0.0000000 -2.7683937 4 Se -2.2661641 -0.0944608 0.0000000 -0.0944608 -2.2661641 0.0000000 0.0000000 0.0000000 -2.7683937 5 Se -2.2661641 0.0944608 0.0000000 0.0944608 -2.2661641 0.0000000 0.0000000 0.0000000 -2.7683937 6 Se -2.2661641 -0.0944608 0.0000000 -0.0944608 -2.2661641 0.0000000 0.0000000 0.0000000 -2.7683937 7 Tl 2.6214545 0.0000000 0.0000000 0.0000000 2.6214545 0.0000000 0.0000000 0.0000000 2.0688325 8 Tl 2.6214545 0.0000000 0.0000000 0.0000000 2.6214545 0.0000000 0.0000000 0.0000000 2.0688325----------------------------------------------------------------------------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: 384/384Permutation basis: 5712/5712Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 368Number of blocks in projector: 368Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 112Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 104Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 77Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 75Use standard eigh solver.Tree of FC basis block matrices:- (368, 361), data: False|-- (75, 72), data: True|-- (77, 76), data: True|-- (104, 104), data: True|-- (112, 109), data: True-----Solver_atoms: 1 -- 128 / 128Time (Solver_compr_matrix_reshape): 0.004Solver_block: 80 / 80 - Time: 0.182Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.188--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384Permutation basis: 5712/5712Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 368Number of blocks in projector: 368Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 112Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 104Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 77Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 75Use standard eigh solver.Tree of FC basis block matrices:- (368, 361), data: False|-- (75, 72), data: True|-- (77, 76), data: True|-- (104, 104), data: True|-- (112, 109), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 23:24:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 23:24:07]-------------------------Compiled with OpenMP support (max 48 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 2]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I4/mcm (140)------------------------------ primitive cell ------------------------------Lattice vectors: a -3.985582270000000 3.985582270000000 3.162528590000000 b 3.985582270000000 -3.985582270000000 3.162528590000000 c 3.985582270000000 3.985582270000000 -3.162528590000000Atomic positions (fractional): 1 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 2 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 3 Se 0.16272772135612 0.33727227864388 0.50000000000000 78.960 4 Se 0.33727227864388 0.83727227864388 0.17454455728776 78.960 5 Se 0.83727227864388 0.66272772135612 0.50000000000000 78.960 6 Se 0.66272772135612 0.16272772135612 0.82545544271224 78.960 7 Tl 0.75000000000000 0.75000000000000 0.00000000000000 204.383 8 Tl 0.25000000000000 0.25000000000000 0.00000000000000 204.383-------------------------------- supercell ---------------------------------Lattice vectors: a 15.942329080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.942329080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.650114360000000Atomic positions (fractional): 1 Al 0.25000000000000 0.00000000000000 0.12500000000000 26.982 > 1 2 Al 0.75000000000000 0.00000000000000 0.12500000000000 26.982 > 1 3 Al 0.25000000000000 0.50000000000000 0.12500000000000 26.982 > 1 4 Al 0.75000000000000 0.50000000000000 0.12500000000000 26.982 > 1 5 Al 0.25000000000000 0.00000000000000 0.62500000000000 26.982 > 1 6 Al 0.75000000000000 0.00000000000000 0.62500000000000 26.982 > 1 7 Al 0.25000000000000 0.50000000000000 0.62500000000000 26.982 > 1 8 Al 0.75000000000000 0.50000000000000 0.62500000000000 26.982 > 1 9 Al 0.25000000000000 0.00000000000000 0.37500000000000 26.982 > 9 10 Al 0.75000000000000 0.00000000000000 0.37500000000000 26.982 > 9 11 Al 0.25000000000000 0.50000000000000 0.37500000000000 26.982 > 9 12 Al 0.75000000000000 0.50000000000000 0.37500000000000 26.982 > 9 13 Al 0.25000000000000 0.00000000000000 0.87500000000000 26.982 > 9 14 Al 0.75000000000000 0.00000000000000 0.87500000000000 26.982 > 9 15 Al 0.25000000000000 0.50000000000000 0.87500000000000 26.982 > 9 16 Al 0.75000000000000 0.50000000000000 0.87500000000000 26.982 > 9 17 Al 0.00000000000000 0.25000000000000 0.37500000000000 26.982 > 1 18 Al 0.50000000000000 0.25000000000000 0.37500000000000 26.982 > 1 19 Al 0.00000000000000 0.75000000000000 0.37500000000000 26.982 > 1 20 Al 0.50000000000000 0.75000000000000 0.37500000000000 26.982 > 1 21 Al 0.00000000000000 0.25000000000000 0.87500000000000 26.982 > 1 22 Al 0.50000000000000 0.25000000000000 0.87500000000000 26.982 > 1 23 Al 0.00000000000000 0.75000000000000 0.87500000000000 26.982 > 1 24 Al 0.50000000000000 0.75000000000000 0.87500000000000 26.982 > 1 25 Al 0.00000000000000 0.25000000000000 0.12500000000000 26.982 > 9 26 Al 0.50000000000000 0.25000000000000 0.12500000000000 26.982 > 9 27 Al 0.00000000000000 0.75000000000000 0.12500000000000 26.982 > 9 28 Al 0.50000000000000 0.75000000000000 0.12500000000000 26.982 > 9 29 Al 0.00000000000000 0.25000000000000 0.62500000000000 26.982 > 9 30 Al 0.50000000000000 0.25000000000000 0.62500000000000 26.982 > 9 31 Al 0.00000000000000 0.75000000000000 0.62500000000000 26.982 > 9 32 Al 0.50000000000000 0.75000000000000 0.62500000000000 26.982 > 9 33 Se 0.16863613932194 0.08136386067806 0.00000000000000 78.960 > 33 34 Se 0.66863613932194 0.08136386067806 0.00000000000000 78.960 > 33 35 Se 0.16863613932194 0.58136386067806 0.00000000000000 78.960 > 33 36 Se 0.66863613932194 0.58136386067806 0.00000000000000 78.960 > 33 37 Se 0.16863613932194 0.08136386067806 0.50000000000000 78.960 > 33 38 Se 0.66863613932194 0.08136386067806 0.50000000000000 78.960 > 33 39 Se 0.16863613932194 0.58136386067806 0.50000000000000 78.960 > 33 40 Se 0.66863613932194 0.58136386067806 0.50000000000000 78.960 > 33 41 Se 0.16863613932194 0.41863613932194 0.25000000000000 78.960 > 41 42 Se 0.66863613932194 0.41863613932194 0.25000000000000 78.960 > 41 43 Se 0.16863613932194 0.91863613932194 0.25000000000000 78.960 > 41 44 Se 0.66863613932194 0.91863613932194 0.25000000000000 78.960 > 41 45 Se 0.16863613932194 0.41863613932194 0.75000000000000 78.960 > 41 46 Se 0.66863613932194 0.41863613932194 0.75000000000000 78.960 > 41 47 Se 0.16863613932194 0.91863613932194 0.75000000000000 78.960 > 41 48 Se 0.66863613932194 0.91863613932194 0.75000000000000 78.960 > 41 49 Se 0.33136386067806 0.41863613932194 0.00000000000000 78.960 > 49 50 Se 0.83136386067806 0.41863613932194 0.00000000000000 78.960 > 49 51 Se 0.33136386067806 0.91863613932194 0.00000000000000 78.960 > 49 52 Se 0.83136386067806 0.91863613932194 0.00000000000000 78.960 > 49 53 Se 0.33136386067806 0.41863613932194 0.50000000000000 78.960 > 49 54 Se 0.83136386067806 0.41863613932194 0.50000000000000 78.960 > 49 55 Se 0.33136386067806 0.91863613932194 0.50000000000000 78.960 > 49 56 Se 0.83136386067806 0.91863613932194 0.50000000000000 78.960 > 49 57 Se 0.33136386067806 0.08136386067806 0.25000000000000 78.960 > 57 58 Se 0.83136386067806 0.08136386067806 0.25000000000000 78.960 > 57 59 Se 0.33136386067806 0.58136386067806 0.25000000000000 78.960 > 57 60 Se 0.83136386067806 0.58136386067806 0.25000000000000 78.960 > 57 61 Se 0.33136386067806 0.08136386067806 0.75000000000000 78.960 > 57 62 Se 0.83136386067806 0.08136386067806 0.75000000000000 78.960 > 57 63 Se 0.33136386067806 0.58136386067806 0.75000000000000 78.960 > 57 64 Se 0.83136386067806 0.58136386067806 0.75000000000000 78.960 > 57 65 Se 0.41863613932194 0.33136386067806 0.25000000000000 78.960 > 33 66 Se 0.91863613932194 0.33136386067806 0.25000000000000 78.960 > 33 67 Se 0.41863613932194 0.83136386067806 0.25000000000000 78.960 > 33 68 Se 0.91863613932194 0.83136386067806 0.25000000000000 78.960 > 33 69 Se 0.41863613932194 0.33136386067806 0.75000000000000 78.960 > 33 70 Se 0.91863613932194 0.33136386067806 0.75000000000000 78.960 > 33 71 Se 0.41863613932194 0.83136386067806 0.75000000000000 78.960 > 33 72 Se 0.91863613932194 0.83136386067806 0.75000000000000 78.960 > 33 73 Se 0.41863613932194 0.16863613932194 0.00000000000000 78.960 > 41 74 Se 0.91863613932194 0.16863613932194 0.00000000000000 78.960 > 41 75 Se 0.41863613932194 0.66863613932194 0.00000000000000 78.960 > 41 76 Se 0.91863613932194 0.66863613932194 0.00000000000000 78.960 > 41 77 Se 0.41863613932194 0.16863613932194 0.50000000000000 78.960 > 41 78 Se 0.91863613932194 0.16863613932194 0.50000000000000 78.960 > 41 79 Se 0.41863613932194 0.66863613932194 0.50000000000000 78.960 > 41 80 Se 0.91863613932194 0.66863613932194 0.50000000000000 78.960 > 41 81 Se 0.08136386067806 0.16863613932194 0.25000000000000 78.960 > 49 82 Se 0.58136386067806 0.16863613932194 0.25000000000000 78.960 > 49 83 Se 0.08136386067806 0.66863613932194 0.25000000000000 78.960 > 49 84 Se 0.58136386067806 0.66863613932194 0.25000000000000 78.960 > 49 85 Se 0.08136386067806 0.16863613932194 0.75000000000000 78.960 > 49 86 Se 0.58136386067806 0.16863613932194 0.75000000000000 78.960 > 49 87 Se 0.08136386067806 0.66863613932194 0.75000000000000 78.960 > 49 88 Se 0.58136386067806 0.66863613932194 0.75000000000000 78.960 > 49 89 Se 0.08136386067806 0.33136386067806 0.00000000000000 78.960 > 57 90 Se 0.58136386067806 0.33136386067806 0.00000000000000 78.960 > 57 91 Se 0.08136386067806 0.83136386067806 0.00000000000000 78.960 > 57 92 Se 0.58136386067806 0.83136386067806 0.00000000000000 78.960 > 57 93 Se 0.08136386067806 0.33136386067806 0.50000000000000 78.960 > 57 94 Se 0.58136386067806 0.33136386067806 0.50000000000000 78.960 > 57 95 Se 0.08136386067806 0.83136386067806 0.50000000000000 78.960 > 57 96 Se 0.58136386067806 0.83136386067806 0.50000000000000 78.960 > 57 97 Tl 0.00000000000000 0.00000000000000 0.37500000000000 204.383 > 97 98 Tl 0.50000000000000 0.00000000000000 0.37500000000000 204.383 > 97 99 Tl 0.00000000000000 0.50000000000000 0.37500000000000 204.383 > 97 100 Tl 0.50000000000000 0.50000000000000 0.37500000000000 204.383 > 97 101 Tl 0.00000000000000 0.00000000000000 0.87500000000000 204.383 > 97 102 Tl 0.50000000000000 0.00000000000000 0.87500000000000 204.383 > 97 103 Tl 0.00000000000000 0.50000000000000 0.87500000000000 204.383 > 97 104 Tl 0.50000000000000 0.50000000000000 0.87500000000000 204.383 > 97 105 Tl 0.00000000000000 0.00000000000000 0.12500000000000 204.383 > 105 106 Tl 0.50000000000000 0.00000000000000 0.12500000000000 204.383 > 105 107 Tl 0.00000000000000 0.50000000000000 0.12500000000000 204.383 > 105 108 Tl 0.50000000000000 0.50000000000000 0.12500000000000 204.383 > 105 109 Tl 0.00000000000000 0.00000000000000 0.62500000000000 204.383 > 105 110 Tl 0.50000000000000 0.00000000000000 0.62500000000000 204.383 > 105 111 Tl 0.00000000000000 0.50000000000000 0.62500000000000 204.383 > 105 112 Tl 0.50000000000000 0.50000000000000 0.62500000000000 204.383 > 105 113 Tl 0.25000000000000 0.25000000000000 0.12500000000000 204.383 > 97 114 Tl 0.75000000000000 0.25000000000000 0.12500000000000 204.383 > 97 115 Tl 0.25000000000000 0.75000000000000 0.12500000000000 204.383 > 97 116 Tl 0.75000000000000 0.75000000000000 0.12500000000000 204.383 > 97 117 Tl 0.25000000000000 0.25000000000000 0.62500000000000 204.383 > 97 118 Tl 0.75000000000000 0.25000000000000 0.62500000000000 204.383 > 97 119 Tl 0.25000000000000 0.75000000000000 0.62500000000000 204.383 > 97 120 Tl 0.75000000000000 0.75000000000000 0.62500000000000 204.383 > 97 121 Tl 0.25000000000000 0.25000000000000 0.37500000000000 204.383 > 105 122 Tl 0.75000000000000 0.25000000000000 0.37500000000000 204.383 > 105 123 Tl 0.25000000000000 0.75000000000000 0.37500000000000 204.383 > 105 124 Tl 0.75000000000000 0.75000000000000 0.37500000000000 204.383 > 105 125 Tl 0.25000000000000 0.25000000000000 0.87500000000000 204.383 > 105 126 Tl 0.75000000000000 0.25000000000000 0.87500000000000 204.383 > 105 127 Tl 0.25000000000000 0.75000000000000 0.87500000000000 204.383 > 105 128 Tl 0.75000000000000 0.75000000000000 0.87500000000000 204.383 > 105----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 9.2580364 0.0000000 0.0000000 0.0000000 9.2580364 0.0000000 0.0000000 0.0000000 9.5562973-------------------------- Born effective charges -------------------------- 1 Al 1.9108737 0.0000000 0.0000000 0.0000000 1.9108737 0.0000000 0.0000000 0.0000000 3.4679548 2 Al 1.9108737 0.0000000 0.0000000 0.0000000 1.9108737 0.0000000 0.0000000 0.0000000 3.4679548 3 Se -2.2661641 0.0944608 0.0000000 0.0944608 -2.2661641 0.0000000 0.0000000 0.0000000 -2.7683937 4 Se -2.2661641 -0.0944608 0.0000000 -0.0944608 -2.2661641 0.0000000 0.0000000 0.0000000 -2.7683937 5 Se -2.2661641 0.0944608 0.0000000 0.0944608 -2.2661641 0.0000000 0.0000000 0.0000000 -2.7683937 6 Se -2.2661641 -0.0944608 0.0000000 -0.0944608 -2.2661641 0.0000000 0.0000000 0.0000000 -2.7683937 7 Tl 2.6214545 0.0000000 0.0000000 0.0000000 2.6214545 0.0000000 0.0000000 0.0000000 2.0688325 8 Tl 2.6214545 0.0000000 0.0000000 0.0000000 2.6214545 0.0000000 0.0000000 0.0000000 2.0688325----------------------------------------------------------------------------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[ 33, 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[ 97, 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: -0.00000002 (xzy) -0.00000002 (xzy) -0.00000002 (xyz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 23:24:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 23:24:13]-------------------------Compiled with OpenMP support (max 48 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 2]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I4/mcm (140)------------------------------ primitive cell ------------------------------Lattice vectors: a -3.985582270000000 3.985582270000000 3.162528590000000 b 3.985582270000000 -3.985582270000000 3.162528590000000 c 3.985582270000000 3.985582270000000 -3.162528590000000Atomic positions (fractional): 1 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 2 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 3 Se 0.16272772135612 0.33727227864388 0.50000000000000 78.960 4 Se 0.33727227864388 0.83727227864388 0.17454455728776 78.960 5 Se 0.83727227864388 0.66272772135612 0.50000000000000 78.960 6 Se 0.66272772135612 0.16272772135612 0.82545544271224 78.960 7 Tl 0.75000000000000 0.75000000000000 0.00000000000000 204.383 8 Tl 0.25000000000000 0.25000000000000 0.00000000000000 204.383-------------------------------- supercell ---------------------------------Lattice vectors: a 15.942329080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.942329080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.650114360000000Atomic positions (fractional): 1 Al 0.25000000000000 0.00000000000000 0.12500000000000 26.982 > 1 2 Al 0.75000000000000 0.00000000000000 0.12500000000000 26.982 > 1 3 Al 0.25000000000000 0.50000000000000 0.12500000000000 26.982 > 1 4 Al 0.75000000000000 0.50000000000000 0.12500000000000 26.982 > 1 5 Al 0.25000000000000 0.00000000000000 0.62500000000000 26.982 > 1 6 Al 0.75000000000000 0.00000000000000 0.62500000000000 26.982 > 1 7 Al 0.25000000000000 0.50000000000000 0.62500000000000 26.982 > 1 8 Al 0.75000000000000 0.50000000000000 0.62500000000000 26.982 > 1 9 Al 0.25000000000000 0.00000000000000 0.37500000000000 26.982 > 9 10 Al 0.75000000000000 0.00000000000000 0.37500000000000 26.982 > 9 11 Al 0.25000000000000 0.50000000000000 0.37500000000000 26.982 > 9 12 Al 0.75000000000000 0.50000000000000 0.37500000000000 26.982 > 9 13 Al 0.25000000000000 0.00000000000000 0.87500000000000 26.982 > 9 14 Al 0.75000000000000 0.00000000000000 0.87500000000000 26.982 > 9 15 Al 0.25000000000000 0.50000000000000 0.87500000000000 26.982 > 9 16 Al 0.75000000000000 0.50000000000000 0.87500000000000 26.982 > 9 17 Al 0.00000000000000 0.25000000000000 0.37500000000000 26.982 > 1 18 Al 0.50000000000000 0.25000000000000 0.37500000000000 26.982 > 1 19 Al 0.00000000000000 0.75000000000000 0.37500000000000 26.982 > 1 20 Al 0.50000000000000 0.75000000000000 0.37500000000000 26.982 > 1 21 Al 0.00000000000000 0.25000000000000 0.87500000000000 26.982 > 1 22 Al 0.50000000000000 0.25000000000000 0.87500000000000 26.982 > 1 23 Al 0.00000000000000 0.75000000000000 0.87500000000000 26.982 > 1 24 Al 0.50000000000000 0.75000000000000 0.87500000000000 26.982 > 1 25 Al 0.00000000000000 0.25000000000000 0.12500000000000 26.982 > 9 26 Al 0.50000000000000 0.25000000000000 0.12500000000000 26.982 > 9 27 Al 0.00000000000000 0.75000000000000 0.12500000000000 26.982 > 9 28 Al 0.50000000000000 0.75000000000000 0.12500000000000 26.982 > 9 29 Al 0.00000000000000 0.25000000000000 0.62500000000000 26.982 > 9 30 Al 0.50000000000000 0.25000000000000 0.62500000000000 26.982 > 9 31 Al 0.00000000000000 0.75000000000000 0.62500000000000 26.982 > 9 32 Al 0.50000000000000 0.75000000000000 0.62500000000000 26.982 > 9 33 Se 0.16863613932194 0.08136386067806 0.00000000000000 78.960 > 33 34 Se 0.66863613932194 0.08136386067806 0.00000000000000 78.960 > 33 35 Se 0.16863613932194 0.58136386067806 0.00000000000000 78.960 > 33 36 Se 0.66863613932194 0.58136386067806 0.00000000000000 78.960 > 33 37 Se 0.16863613932194 0.08136386067806 0.50000000000000 78.960 > 33 38 Se 0.66863613932194 0.08136386067806 0.50000000000000 78.960 > 33 39 Se 0.16863613932194 0.58136386067806 0.50000000000000 78.960 > 33 40 Se 0.66863613932194 0.58136386067806 0.50000000000000 78.960 > 33 41 Se 0.16863613932194 0.41863613932194 0.25000000000000 78.960 > 41 42 Se 0.66863613932194 0.41863613932194 0.25000000000000 78.960 > 41 43 Se 0.16863613932194 0.91863613932194 0.25000000000000 78.960 > 41 44 Se 0.66863613932194 0.91863613932194 0.25000000000000 78.960 > 41 45 Se 0.16863613932194 0.41863613932194 0.75000000000000 78.960 > 41 46 Se 0.66863613932194 0.41863613932194 0.75000000000000 78.960 > 41 47 Se 0.16863613932194 0.91863613932194 0.75000000000000 78.960 > 41 48 Se 0.66863613932194 0.91863613932194 0.75000000000000 78.960 > 41 49 Se 0.33136386067806 0.41863613932194 0.00000000000000 78.960 > 49 50 Se 0.83136386067806 0.41863613932194 0.00000000000000 78.960 > 49 51 Se 0.33136386067806 0.91863613932194 0.00000000000000 78.960 > 49 52 Se 0.83136386067806 0.91863613932194 0.00000000000000 78.960 > 49 53 Se 0.33136386067806 0.41863613932194 0.50000000000000 78.960 > 49 54 Se 0.83136386067806 0.41863613932194 0.50000000000000 78.960 > 49 55 Se 0.33136386067806 0.91863613932194 0.50000000000000 78.960 > 49 56 Se 0.83136386067806 0.91863613932194 0.50000000000000 78.960 > 49 57 Se 0.33136386067806 0.08136386067806 0.25000000000000 78.960 > 57 58 Se 0.83136386067806 0.08136386067806 0.25000000000000 78.960 > 57 59 Se 0.33136386067806 0.58136386067806 0.25000000000000 78.960 > 57 60 Se 0.83136386067806 0.58136386067806 0.25000000000000 78.960 > 57 61 Se 0.33136386067806 0.08136386067806 0.75000000000000 78.960 > 57 62 Se 0.83136386067806 0.08136386067806 0.75000000000000 78.960 > 57 63 Se 0.33136386067806 0.58136386067806 0.75000000000000 78.960 > 57 64 Se 0.83136386067806 0.58136386067806 0.75000000000000 78.960 > 57 65 Se 0.41863613932194 0.33136386067806 0.25000000000000 78.960 > 33 66 Se 0.91863613932194 0.33136386067806 0.25000000000000 78.960 > 33 67 Se 0.41863613932194 0.83136386067806 0.25000000000000 78.960 > 33 68 Se 0.91863613932194 0.83136386067806 0.25000000000000 78.960 > 33 69 Se 0.41863613932194 0.33136386067806 0.75000000000000 78.960 > 33 70 Se 0.91863613932194 0.33136386067806 0.75000000000000 78.960 > 33 71 Se 0.41863613932194 0.83136386067806 0.75000000000000 78.960 > 33 72 Se 0.91863613932194 0.83136386067806 0.75000000000000 78.960 > 33 73 Se 0.41863613932194 0.16863613932194 0.00000000000000 78.960 > 41 74 Se 0.91863613932194 0.16863613932194 0.00000000000000 78.960 > 41 75 Se 0.41863613932194 0.66863613932194 0.00000000000000 78.960 > 41 76 Se 0.91863613932194 0.66863613932194 0.00000000000000 78.960 > 41 77 Se 0.41863613932194 0.16863613932194 0.50000000000000 78.960 > 41 78 Se 0.91863613932194 0.16863613932194 0.50000000000000 78.960 > 41 79 Se 0.41863613932194 0.66863613932194 0.50000000000000 78.960 > 41 80 Se 0.91863613932194 0.66863613932194 0.50000000000000 78.960 > 41 81 Se 0.08136386067806 0.16863613932194 0.25000000000000 78.960 > 49 82 Se 0.58136386067806 0.16863613932194 0.25000000000000 78.960 > 49 83 Se 0.08136386067806 0.66863613932194 0.25000000000000 78.960 > 49 84 Se 0.58136386067806 0.66863613932194 0.25000000000000 78.960 > 49 85 Se 0.08136386067806 0.16863613932194 0.75000000000000 78.960 > 49 86 Se 0.58136386067806 0.16863613932194 0.75000000000000 78.960 > 49 87 Se 0.08136386067806 0.66863613932194 0.75000000000000 78.960 > 49 88 Se 0.58136386067806 0.66863613932194 0.75000000000000 78.960 > 49 89 Se 0.08136386067806 0.33136386067806 0.00000000000000 78.960 > 57 90 Se 0.58136386067806 0.33136386067806 0.00000000000000 78.960 > 57 91 Se 0.08136386067806 0.83136386067806 0.00000000000000 78.960 > 57 92 Se 0.58136386067806 0.83136386067806 0.00000000000000 78.960 > 57 93 Se 0.08136386067806 0.33136386067806 0.50000000000000 78.960 > 57 94 Se 0.58136386067806 0.33136386067806 0.50000000000000 78.960 > 57 95 Se 0.08136386067806 0.83136386067806 0.50000000000000 78.960 > 57 96 Se 0.58136386067806 0.83136386067806 0.50000000000000 78.960 > 57 97 Tl 0.00000000000000 0.00000000000000 0.37500000000000 204.383 > 97 98 Tl 0.50000000000000 0.00000000000000 0.37500000000000 204.383 > 97 99 Tl 0.00000000000000 0.50000000000000 0.37500000000000 204.383 > 97 100 Tl 0.50000000000000 0.50000000000000 0.37500000000000 204.383 > 97 101 Tl 0.00000000000000 0.00000000000000 0.87500000000000 204.383 > 97 102 Tl 0.50000000000000 0.00000000000000 0.87500000000000 204.383 > 97 103 Tl 0.00000000000000 0.50000000000000 0.87500000000000 204.383 > 97 104 Tl 0.50000000000000 0.50000000000000 0.87500000000000 204.383 > 97 105 Tl 0.00000000000000 0.00000000000000 0.12500000000000 204.383 > 105 106 Tl 0.50000000000000 0.00000000000000 0.12500000000000 204.383 > 105 107 Tl 0.00000000000000 0.50000000000000 0.12500000000000 204.383 > 105 108 Tl 0.50000000000000 0.50000000000000 0.12500000000000 204.383 > 105 109 Tl 0.00000000000000 0.00000000000000 0.62500000000000 204.383 > 105 110 Tl 0.50000000000000 0.00000000000000 0.62500000000000 204.383 > 105 111 Tl 0.00000000000000 0.50000000000000 0.62500000000000 204.383 > 105 112 Tl 0.50000000000000 0.50000000000000 0.62500000000000 204.383 > 105 113 Tl 0.25000000000000 0.25000000000000 0.12500000000000 204.383 > 97 114 Tl 0.75000000000000 0.25000000000000 0.12500000000000 204.383 > 97 115 Tl 0.25000000000000 0.75000000000000 0.12500000000000 204.383 > 97 116 Tl 0.75000000000000 0.75000000000000 0.12500000000000 204.383 > 97 117 Tl 0.25000000000000 0.25000000000000 0.62500000000000 204.383 > 97 118 Tl 0.75000000000000 0.25000000000000 0.62500000000000 204.383 > 97 119 Tl 0.25000000000000 0.75000000000000 0.62500000000000 204.383 > 97 120 Tl 0.75000000000000 0.75000000000000 0.62500000000000 204.383 > 97 121 Tl 0.25000000000000 0.25000000000000 0.37500000000000 204.383 > 105 122 Tl 0.75000000000000 0.25000000000000 0.37500000000000 204.383 > 105 123 Tl 0.25000000000000 0.75000000000000 0.37500000000000 204.383 > 105 124 Tl 0.75000000000000 0.75000000000000 0.37500000000000 204.383 > 105 125 Tl 0.25000000000000 0.25000000000000 0.87500000000000 204.383 > 105 126 Tl 0.75000000000000 0.25000000000000 0.87500000000000 204.383 > 105 127 Tl 0.25000000000000 0.75000000000000 0.87500000000000 204.383 > 105 128 Tl 0.75000000000000 0.75000000000000 0.87500000000000 204.383 > 105----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 9.2580364 0.0000000 0.0000000 0.0000000 9.2580364 0.0000000 0.0000000 0.0000000 9.5562973-------------------------- Born effective charges -------------------------- 1 Al 1.9108737 0.0000000 0.0000000 0.0000000 1.9108737 0.0000000 0.0000000 0.0000000 3.4679548 2 Al 1.9108737 0.0000000 0.0000000 0.0000000 1.9108737 0.0000000 0.0000000 0.0000000 3.4679548 3 Se -2.2661641 0.0944608 0.0000000 0.0944608 -2.2661641 0.0000000 0.0000000 0.0000000 -2.7683937 4 Se -2.2661641 -0.0944608 0.0000000 -0.0944608 -2.2661641 0.0000000 0.0000000 0.0000000 -2.7683937 5 Se -2.2661641 0.0944608 0.0000000 0.0944608 -2.2661641 0.0000000 0.0000000 0.0000000 -2.7683937 6 Se -2.2661641 -0.0944608 0.0000000 -0.0944608 -2.2661641 0.0000000 0.0000000 0.0000000 -2.7683937 7 Tl 2.6214545 0.0000000 0.0000000 0.0000000 2.6214545 0.0000000 0.0000000 0.0000000 2.0688325 8 Tl 2.6214545 0.0000000 0.0000000 0.0000000 2.6214545 0.0000000 0.0000000 0.0000000 2.0688325----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000002 (xzy) -0.00000002 (xzy) -0.00000002 (xyz)Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... Generalized regular grid: [ 2 6 48 ]Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 8 8 0 ]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: 0.71, Number of G-points: 305, Lambda: 0.23Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/74) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 74Calculating 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 0.469 ( 0.000 0.000 0.000) 0.000 0.469 ( 0.000 0.000 0.000) 0.000 0.654 ( 0.000 0.000 0.000) 0.000 1.401 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 2.963 ( 0.000 0.000 0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 3.129 ( 0.000 0.000 0.000) 0.000 3.428 ( 0.000 0.000 0.000) 0.000 3.428 ( 0.000 0.000 0.000) 0.000 4.797 ( 0.000 0.000 0.000) 0.000 4.995 ( 0.000 0.000 0.000) 0.000 5.997 ( 0.000 0.000 0.000) 0.000 8.466 ( 0.000 0.000 0.000) 0.000 8.466 ( 0.000 0.000 0.000) 0.000 9.525 ( 0.000 0.000 0.000) 0.000 10.259 ( 0.000 0.000 0.000) 0.000 10.259 ( 0.000 0.000 0.000) 0.000 11.885 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/74) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 88Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.771 ( -0.000 3.750 -3.203) 4.932 0.771 ( 0.000 -3.750 3.203) 4.932 0.974 ( -0.000 3.698 -6.772) 7.716 0.974 ( 0.000 -3.698 6.772) 7.716 1.865 ( -0.000 3.751 -9.096) 9.839 1.865 ( 0.000 -3.751 9.096) 9.839 2.185 ( 0.000 0.074 -2.512) 2.513 2.185 ( -0.000 -0.074 2.512) 2.513 2.341 ( 0.000 0.388 -4.932) 4.947 2.341 ( -0.000 -0.388 4.932) 4.947 2.780 ( 0.000 -0.320 -4.546) 4.557 2.780 ( -0.000 0.320 4.546) 4.557 3.228 ( 0.000 3.297 -25.897) 26.107 3.228 ( -0.000 -3.297 25.897) 26.107 3.736 ( 0.000 -0.736 -1.265) 1.463 3.736 ( -0.000 0.736 1.265) 1.463 5.733 ( 0.000 0.290 -5.275) 5.283 5.733 ( -0.000 -0.290 5.275) 5.283 8.600 ( 0.000 0.028 -1.070) 1.070 8.600 ( -0.000 -0.028 1.070) 1.070 10.502 ( 0.000 -0.108 -1.921) 1.924 10.502 ( -0.000 0.108 1.921) 1.924 11.116 ( -0.000 6.825 -17.791) 19.055 11.116 ( 0.000 -6.825 17.791) 19.055======================= Grid point 3 (3/74) =======================q-point: (-0.50 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.678 ( -0.250 -3.466 2.483) 4.271 0.822 ( -1.505 2.732 -3.801) 4.917 0.928 ( 6.254 -7.034 5.323) 10.813 1.049 ( 4.323 -1.959 -7.524) 8.896 1.789 ( -1.858 -0.655 8.879) 9.095 1.920 ( -3.189 4.499 -9.152) 10.685 2.177 ( 0.983 -1.501 6.376) 6.624 2.190 ( 1.001 -0.789 -4.397) 4.578 2.331 ( -0.646 0.218 -1.657) 1.791 2.347 ( -0.409 0.596 -4.109) 4.172 2.768 ( -2.298 1.735 -3.135) 4.257 2.780 ( -2.152 2.020 3.835) 4.839 3.166 ( 0.081 -2.005 25.012) 25.092 3.279 ( -1.909 3.177 -27.478) 27.727 3.726 ( 1.604 -1.808 -0.140) 2.421 3.751 ( 1.576 -1.062 0.837) 2.077 5.733 ( 0.063 0.070 5.284) 5.285 5.744 ( -0.038 0.545 -4.951) 4.981 8.599 ( 0.341 -0.367 -0.635) 0.808 8.599 ( 0.318 -0.363 -0.661) 0.818 10.502 ( 2.148 -2.114 -0.576) 3.068 10.519 ( 2.785 -1.714 -3.512) 4.799 10.991 ( -0.326 -3.567 20.412) 20.724 11.231 ( -3.593 6.922 -16.213) 17.992======================= Grid point 4 (4/74) =======================q-point: ( 0.00 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.352 ( 4.220 4.220 0.000) 5.968 0.381 ( 8.789 8.789 0.000) 12.429 0.479 ( 0.415 0.415 0.000) 0.587 0.488 ( 0.755 0.755 0.000) 1.068 0.822 ( 18.236 18.236 0.000) 25.790 0.869 ( 9.649 9.649 0.000) 13.646 1.583 ( 2.223 2.223 0.000) 3.144 1.749 ( 8.189 8.189 0.000) 11.581 2.188 ( -2.191 -2.191 -0.000) 3.098 2.926 ( -1.955 -1.955 -0.000) 2.765 2.989 ( -1.456 -1.456 -0.000) 2.060 3.071 ( -2.586 -2.586 -0.000) 3.657 3.088 ( 2.887 2.887 0.000) 4.083 3.492 ( 2.341 2.341 0.000) 3.311 3.626 ( -1.704 -1.704 -0.000) 2.410 4.818 ( 0.691 0.691 0.000) 0.977 4.998 ( 0.107 0.107 0.000) 0.152 5.980 ( -0.650 -0.650 -0.000) 0.919 8.468 ( 0.056 0.056 0.000) 0.079 8.477 ( 0.459 0.459 0.000) 0.649 9.537 ( 0.515 0.515 0.000) 0.728 10.254 ( -0.353 -0.353 -0.000) 0.500 10.808 ( 2.523 2.523 0.000) 3.568 11.925 ( 1.686 1.686 0.000) 2.384======================= Grid point 5 (5/74) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 113Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.448 ( 1.256 1.256 0.000) 1.776 0.494 ( 0.227 0.227 0.000) 0.321 0.517 ( 0.514 0.514 0.000) 0.728 0.704 ( 6.044 6.044 0.000) 8.548 1.271 ( 7.854 7.854 0.000) 11.108 1.480 ( 12.765 12.765 0.000) 18.053 1.596 ( 0.181 0.181 0.000) 0.256 2.081 ( -2.794 -2.794 -0.000) 3.951 2.176 ( 9.515 9.515 0.000) 13.457 2.784 ( -4.807 -4.807 -0.000) 6.798 2.910 ( -1.995 -1.995 -0.000) 2.821 2.935 ( -3.413 -3.413 -0.000) 4.826 3.216 ( 2.676 2.676 0.000) 3.784 3.534 ( -2.404 -2.404 -0.000) 3.400 3.573 ( 1.271 1.271 0.000) 1.797 4.828 ( -0.236 -0.236 -0.000) 0.333 5.003 ( 0.103 0.103 0.000) 0.145 5.957 ( -0.357 -0.357 -0.000) 0.505 8.469 ( 0.015 0.015 0.000) 0.021 8.498 ( 0.456 0.456 0.000) 0.645 9.560 ( 0.486 0.486 0.000) 0.688 10.228 ( -0.765 -0.765 -0.000) 1.081 10.929 ( 2.741 2.741 0.000) 3.876 11.994 ( 1.299 1.299 0.000) 1.836======================= Grid point 9 (6/74) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.476 ( 0.000 0.000 0.000) 0.000 0.497 ( -0.000 -0.000 -0.000) 0.000 0.528 ( 0.000 0.000 0.000) 0.000 0.837 ( 0.000 0.000 0.000) 0.000 1.446 ( 0.000 0.000 0.000) 0.000 1.609 ( -0.000 -0.000 -0.000) 0.000 1.824 ( 0.000 0.000 0.000) 0.000 1.962 ( -0.000 -0.000 -0.000) 0.000 2.462 ( 0.000 0.000 0.000) 0.000 2.587 ( -0.000 -0.000 -0.000) 0.000 2.848 ( 0.000 0.000 0.000) 0.000 2.860 ( 0.000 0.000 0.000) 0.000 3.277 ( 0.000 0.000 0.000) 0.000 3.472 ( 0.000 0.000 0.000) 0.000 3.598 ( 0.000 0.000 0.000) 0.000 4.817 ( 0.000 0.000 0.000) 0.000 5.005 ( 0.000 0.000 0.000) 0.000 5.950 ( 0.000 0.000 0.000) 0.000 8.469 ( 0.000 0.000 0.000) 0.000 8.508 ( 0.000 0.000 0.000) 0.000 9.571 ( 0.000 0.000 0.000) 0.000 10.208 ( 0.000 0.000 0.000) 0.000 10.994 ( 0.000 0.000 0.000) 0.000 12.022 ( 0.000 0.000 0.000) 0.000======================= Grid point 15 (7/74) =======================q-point: ( 0.15 -0.02 0.02)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.397 ( -0.000 8.079 8.667) 11.849 0.516 ( -0.000 -0.062 5.127) 5.127 0.542 ( -0.000 1.551 5.258) 5.483 0.544 ( -0.000 14.209 9.162) 16.907 0.825 ( -0.000 7.137 24.696) 25.707 1.258 ( -0.000 -3.567 33.321) 33.511 1.600 ( -0.000 9.515 5.799) 11.143 1.754 ( -0.000 4.626 4.590) 6.516 2.031 ( -0.000 4.438 -5.873) 7.361 2.897 ( 0.000 -0.777 -9.885) 9.915 2.897 ( 0.000 -1.118 -7.059) 7.147 2.951 ( -0.000 1.538 -5.824) 6.024 3.104 ( 0.000 -0.072 -2.376) 2.377 3.502 ( -0.000 0.891 4.929) 5.009 3.620 ( -0.000 5.709 0.468) 5.729 4.504 ( 0.000 1.018 -20.179) 20.205 5.228 ( -0.000 -0.200 13.473) 13.475 5.967 ( 0.000 -0.872 -1.865) 2.059 8.477 ( -0.000 0.321 0.785) 0.848 8.481 ( -0.000 0.612 1.155) 1.308 9.999 ( 0.000 -15.950 23.661) 28.535 10.298 ( -0.000 2.511 1.461) 2.905 10.800 ( 0.000 -4.813 4.567) 6.635 11.838 ( -0.000 1.864 -6.890) 7.138======================= Grid point 16 (8/74) =======================q-point: (-0.35 -0.02 0.02)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.712 ( 0.000 -4.490 -0.534) 4.522 0.743 ( -0.000 2.046 -5.756) 6.109 0.848 ( 0.000 -1.058 -7.661) 7.734 0.926 ( 0.000 -10.136 2.759) 10.505 1.695 ( 0.000 2.839 -16.784) 17.022 1.907 ( 0.000 -2.726 0.695) 2.813 2.000 ( 0.000 1.225 -10.957) 11.026 2.103 ( 0.000 -2.997 -5.076) 5.895 2.438 ( -0.000 -0.214 10.155) 10.158 2.500 ( 0.000 -2.853 10.581) 10.959 2.705 ( 0.000 2.521 -28.011) 28.125 2.757 ( -0.000 2.131 1.344) 2.519 2.935 ( -0.000 0.847 3.521) 3.622 3.650 ( -0.000 -1.893 19.519) 19.611 3.683 ( 0.000 -2.392 2.526) 3.479 3.745 ( 0.000 -1.538 -0.068) 1.539 5.623 ( 0.000 0.806 -7.302) 7.347 5.827 ( -0.000 0.468 4.164) 4.190 8.554 ( 0.000 -0.555 -2.360) 2.425 8.580 ( 0.000 -1.299 -1.489) 1.976 10.393 ( 0.000 -1.007 -6.290) 6.370 10.457 ( 0.000 -3.607 -1.795) 4.029 10.978 ( -0.000 9.103 -13.443) 16.235 11.376 ( -0.000 -3.241 17.851) 18.143======================= Grid point 17 (9/74) =======================q-point: (-0.35 -0.02 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.639 ( 1.973 -1.973 -0.666) 2.869 0.762 ( -1.026 1.026 -6.020) 6.192 0.813 ( 7.386 -7.386 -0.683) 10.467 0.845 ( 3.524 -3.524 -6.377) 8.093 1.726 ( -1.309 1.309 -18.072) 18.166 1.869 ( 1.361 -1.361 -0.669) 2.038 2.017 ( -1.064 1.064 -8.574) 8.705 2.068 ( 1.081 -1.081 -8.943) 9.072 2.444 ( 0.578 -0.578 9.582) 9.616 2.455 ( 1.583 -1.583 11.456) 11.673 2.742 ( -2.165 2.165 -31.998) 32.144 2.778 ( -1.811 1.811 1.517) 2.977 2.927 ( -2.091 2.091 4.921) 5.741 3.618 ( 1.224 -1.224 24.027) 24.090 3.676 ( 1.521 -1.521 -1.620) 2.693 3.715 ( 2.510 -2.510 -0.383) 3.570 5.634 ( -0.479 0.479 -7.315) 7.346 5.834 ( -0.310 0.310 4.398) 4.420 8.546 ( 0.230 -0.230 -2.408) 2.430 8.566 ( 1.067 -1.067 -1.830) 2.371 10.396 ( 1.874 -1.874 -3.593) 4.465 10.402 ( 2.091 -2.091 -3.797) 4.813 11.091 ( -6.752 6.752 -13.068) 16.185 11.338 ( 1.222 -1.222 18.290) 18.371======================= Grid point 18 (10/74) =======================q-point: ( 0.15 -0.02 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.517 ( 1.589 -0.616 4.838) 5.129 0.556 ( 0.618 1.327 5.524) 5.714 0.635 ( 3.019 7.434 3.887) 8.916 0.719 ( 0.850 1.321 20.197) 20.258 1.170 ( 7.759 13.421 3.295) 15.849 1.433 ( 5.661 8.987 20.575) 23.155 1.700 ( -3.414 4.279 5.780) 7.961 2.019 ( 4.994 10.128 0.843) 11.324 2.043 ( 2.207 -1.686 -1.911) 3.371 2.826 ( -2.599 -3.417 -4.560) 6.263 2.847 ( -2.209 -1.499 -8.838) 9.232 2.998 ( -2.269 0.562 -5.827) 6.278 3.059 ( -0.184 0.485 -5.380) 5.405 3.569 ( 3.410 0.126 4.375) 5.548 3.652 ( -1.050 -1.020 4.701) 4.924 4.539 ( 0.171 1.539 -19.378) 19.440 5.227 ( -0.019 -0.020 12.728) 12.728 5.944 ( -0.144 -0.813 -1.742) 1.928 8.491 ( 0.355 0.489 0.861) 1.052 8.497 ( 0.093 0.703 1.952) 2.077 9.775 ( -1.362 -3.669 19.439) 19.829 10.315 ( -3.716 3.395 2.790) 5.755 10.821 ( 3.772 0.991 -2.324) 4.540 11.898 ( 0.865 2.365 -7.170) 7.600======================= Grid point 19 (11/74) =======================q-point: ( 0.15 -0.02 0.35)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.536 ( 1.311 -0.762 2.611) 3.019 0.577 ( 0.926 -0.439 7.621) 7.690 0.739 ( 0.478 -0.002 20.817) 20.822 0.823 ( 0.882 4.380 0.438) 4.490 1.526 ( 5.420 5.103 2.617) 7.891 1.623 ( 3.454 -0.685 9.104) 9.761 1.804 ( -0.550 8.316 7.545) 11.242 1.955 ( -1.217 -3.456 -3.555) 5.105 2.371 ( 5.088 9.118 -1.079) 10.497 2.641 ( -6.194 -4.781 -3.767) 8.684 2.776 ( -1.432 -0.902 -8.186) 8.359 2.894 ( -5.240 1.146 -1.804) 5.659 3.116 ( 2.859 -0.871 -10.231) 10.659 3.573 ( -0.300 -2.039 6.997) 7.294 3.634 ( 1.666 -0.777 4.091) 4.485 4.560 ( -1.008 1.354 -18.232) 18.310 5.223 ( -0.532 0.325 12.279) 12.295 5.934 ( 0.214 -0.332 -1.400) 1.455 8.506 ( 0.151 0.355 1.487) 1.536 8.509 ( -0.094 0.346 2.083) 2.114 9.724 ( -0.252 -0.572 14.604) 14.617 10.302 ( -3.702 3.122 4.381) 6.530 10.916 ( 2.799 0.218 -4.224) 5.072 11.949 ( 0.043 1.243 -7.181) 7.288======================= Grid point 21 (12/74) =======================q-point: (-0.35 -0.02 0.52)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.679 ( -2.826 -0.641 -4.387) 5.257 0.797 ( 4.060 -0.617 0.951) 4.215 0.883 ( -1.824 3.795 -8.123) 9.149 1.163 ( 4.647 5.882 4.693) 8.844 1.613 ( -3.600 -1.271 -13.400) 13.933 1.955 ( 1.889 -0.380 -0.449) 1.978 1.980 ( 0.346 -0.736 -9.740) 9.774 2.165 ( 3.304 -0.955 1.457) 3.735 2.449 ( 0.450 0.112 8.785) 8.798 2.553 ( 1.724 0.336 10.826) 10.967 2.667 ( -0.374 -0.331 -24.788) 24.794 2.692 ( -1.309 -2.389 -0.182) 2.730 2.871 ( -0.172 -4.282 3.681) 5.650 3.679 ( 0.018 1.103 8.964) 9.032 3.746 ( 0.147 0.589 2.918) 2.980 3.772 ( 2.067 0.532 9.073) 9.320 5.611 ( -0.318 0.079 -7.254) 7.261 5.824 ( 0.034 0.234 3.826) 3.833 8.565 ( 0.565 -0.153 -2.187) 2.264 8.610 ( 0.545 0.703 -0.875) 1.248 10.430 ( -0.042 2.103 -10.504) 10.713 10.537 ( 2.413 1.476 -2.448) 3.741 10.787 ( -6.085 -1.970 -8.614) 10.729 11.450 ( 4.100 -0.883 17.003) 17.513======================= Grid point 24 (13/74) =======================q-point: (-0.35 -0.02 -0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.634 ( -1.447 1.447 -3.297) 3.881 0.838 ( 2.314 -2.314 2.104) 3.890 0.908 ( -4.430 4.430 -8.891) 10.877 1.300 ( -4.473 4.473 7.428) 9.757 1.535 ( 0.732 -0.732 -13.602) 13.641 1.963 ( 0.702 -0.702 -9.459) 9.511 1.986 ( 1.576 -1.576 0.397) 2.263 2.190 ( 1.938 -1.938 4.416) 5.198 2.454 ( 0.714 -0.714 7.810) 7.875 2.581 ( -0.660 0.660 11.548) 11.585 2.638 ( 1.913 -1.913 -4.167) 4.968 2.669 ( 0.628 -0.628 -22.521) 22.539 2.809 ( 3.022 -3.022 4.826) 6.446 3.692 ( -0.821 0.821 8.484) 8.563 3.743 ( -1.932 1.932 -2.348) 3.602 3.809 ( 1.982 -1.982 13.768) 14.050 5.610 ( -0.058 0.058 -7.293) 7.293 5.830 ( -0.043 0.043 3.706) 3.706 8.569 ( 0.380 -0.380 -2.086) 2.154 8.624 ( -0.380 0.380 -0.565) 0.779 10.456 ( -1.551 1.551 -13.305) 13.485 10.604 ( 0.484 -0.484 -13.083) 13.101 10.675 ( -2.278 2.278 5.250) 6.159 11.487 ( 2.965 -2.965 16.603) 17.124======================= Grid point 28 (14/74) =======================q-point: ( 0.29 -0.04 0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 176Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.621 ( -0.000 -1.326 6.335) 6.472 0.653 ( -0.000 3.772 5.494) 6.664 0.713 ( -0.000 3.150 5.584) 6.411 0.935 ( -0.000 11.084 3.172) 11.529 1.327 ( -0.000 1.137 18.839) 18.874 1.779 ( -0.000 -0.377 14.075) 14.081 1.848 ( -0.000 3.529 5.143) 6.237 2.026 ( -0.000 9.932 3.228) 10.444 2.169 ( -0.000 0.124 21.078) 21.078 2.661 ( 0.000 -0.531 -11.616) 11.629 2.702 ( 0.000 0.225 -9.666) 9.669 2.841 ( 0.000 -0.904 -6.340) 6.404 3.028 ( 0.000 -0.482 -4.596) 4.621 3.613 ( -0.000 0.616 4.076) 4.122 3.724 ( -0.000 1.071 2.101) 2.358 4.122 ( 0.000 3.045 -22.467) 22.672 5.452 ( -0.000 -0.563 10.029) 10.045 5.898 ( 0.000 -0.826 -3.038) 3.149 8.512 ( -0.000 0.612 1.765) 1.869 8.541 ( -0.000 1.369 2.360) 2.728 10.179 ( 0.000 -4.888 16.238) 16.958 10.416 ( -0.000 4.409 2.278) 4.962 10.791 ( 0.000 -4.564 4.655) 6.520 11.686 ( -0.000 2.817 -13.241) 13.537======================= Grid point 29 (15/74) =======================q-point: (-0.21 -0.04 0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.555 ( 0.000 -4.368 -6.298) 7.664 0.635 ( 0.000 -1.518 -6.749) 6.918 0.666 ( 0.000 -1.727 -6.978) 7.189 0.673 ( 0.000 -10.737 -4.263) 11.552 1.320 ( 0.000 0.203 -23.410) 23.411 1.742 ( 0.000 -6.033 -7.635) 9.731 1.805 ( 0.000 2.586 -16.683) 16.883 1.884 ( 0.000 -3.190 -8.212) 8.810 2.163 ( 0.000 -1.231 -23.269) 23.302 2.668 ( -0.000 -0.022 12.557) 12.557 2.680 ( -0.000 -1.354 12.488) 12.561 2.863 ( -0.000 1.022 4.203) 4.325 3.043 ( -0.000 0.947 3.799) 3.916 3.594 ( 0.000 -0.924 -3.946) 4.053 3.655 ( 0.000 -4.962 -2.115) 5.394 4.075 ( -0.000 -1.489 22.986) 23.034 5.465 ( 0.000 0.563 -10.396) 10.412 5.916 ( -0.000 0.758 3.329) 3.415 8.502 ( 0.000 -0.291 -1.766) 1.789 8.513 ( 0.000 -1.144 -1.947) 2.258 10.272 ( -0.000 3.252 -7.095) 7.805 10.336 ( 0.000 -2.882 -2.262) 3.664 10.948 ( -0.000 10.016 -9.940) 14.111 11.638 ( -0.000 -1.632 13.153) 13.254======================= Grid point 31 (16/74) =======================q-point: ( 0.29 -0.04 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.587 ( 0.399 -1.968 4.701) 5.112 0.706 ( 2.629 -1.105 8.337) 8.812 0.811 ( 0.070 4.909 0.735) 4.964 1.125 ( 2.568 3.021 13.936) 14.489 1.386 ( 3.434 0.060 3.406) 4.837 1.796 ( 1.248 1.297 9.481) 9.651 1.911 ( -0.174 1.762 1.753) 2.491 2.172 ( -1.899 2.654 21.261) 21.510 2.254 ( 1.120 9.103 -3.341) 9.761 2.633 ( -1.339 -0.356 -9.524) 9.624 2.661 ( -2.453 -2.469 -3.551) 4.972 2.835 ( 1.035 -0.260 -10.663) 10.716 2.964 ( -4.972 0.393 -4.640) 6.812 3.644 ( 2.710 -1.105 4.008) 4.963 3.707 ( 0.199 -2.290 3.793) 4.435 4.190 ( -0.919 3.692 -21.481) 21.816 5.445 ( -0.062 -0.045 9.557) 9.557 5.888 ( 0.253 -0.273 -2.659) 2.685 8.526 ( -0.140 0.766 1.587) 1.768 8.570 ( 0.498 0.694 2.948) 3.069 10.096 ( 0.090 -2.890 20.156) 20.362 10.468 ( -2.995 3.771 3.617) 6.022 10.765 ( 2.625 -1.278 -2.999) 4.185 11.749 ( -0.232 2.852 -12.886) 13.199======================= Grid point 32 (17/74) =======================q-point: ( 0.29 -0.04 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 173Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.568 ( 1.456 -1.456 3.220) 3.822 0.723 ( 2.994 -2.994 9.500) 10.401 0.870 ( -2.208 2.208 -1.144) 3.325 1.181 ( 0.157 -0.157 21.309) 21.310 1.422 ( 6.138 -6.138 -4.701) 9.872 1.874 ( -1.649 1.649 8.350) 8.669 1.885 ( -1.445 1.445 -0.455) 2.093 2.191 ( -2.429 2.429 19.426) 19.727 2.397 ( -2.575 2.575 -10.850) 11.445 2.563 ( -1.445 1.445 3.002) 3.631 2.611 ( -0.778 0.778 -7.857) 7.933 2.853 ( 1.787 -1.787 -12.231) 12.490 2.899 ( -4.187 4.187 -4.051) 7.175 3.665 ( 1.931 -1.931 5.524) 6.162 3.674 ( 2.152 -2.152 3.298) 4.488 4.220 ( -2.736 2.736 -20.833) 21.189 5.445 ( -0.251 0.251 9.432) 9.439 5.890 ( 0.218 -0.218 -2.452) 2.471 8.533 ( -0.541 0.541 1.426) 1.618 8.583 ( 0.179 -0.179 3.294) 3.304 10.066 ( 0.870 -0.870 20.681) 20.717 10.473 ( -3.094 3.094 4.615) 6.359 10.788 ( 2.131 -2.131 -6.020) 6.732 11.778 ( -1.636 1.636 -12.545) 12.757======================= Grid point 34 (18/74) =======================q-point: (-0.21 -0.04 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.617 ( -0.602 -0.060 -5.470) 5.504 0.687 ( 3.571 2.422 -4.124) 5.968 0.720 ( 2.494 1.000 -6.775) 7.288 1.006 ( 8.613 5.628 -5.313) 11.579 1.345 ( 2.069 1.914 -16.177) 16.421 1.795 ( -0.279 1.307 -11.258) 11.337 1.862 ( 2.982 1.167 -6.835) 7.548 2.054 ( 9.268 2.992 -1.366) 9.834 2.150 ( -0.483 -1.716 -20.478) 20.555 2.646 ( -0.792 -1.157 10.414) 10.508 2.703 ( -1.035 -0.618 8.332) 8.419 2.834 ( -0.145 -0.317 8.271) 8.278 2.975 ( -1.212 -4.065 4.136) 5.924 3.650 ( 0.548 2.713 -3.481) 4.447 3.729 ( 0.510 0.316 -2.694) 2.760 4.124 ( 2.457 0.242 22.373) 22.509 5.452 ( -0.485 -0.060 -9.963) 9.975 5.897 ( -0.578 -0.044 2.983) 3.039 8.512 ( 0.516 0.064 -1.596) 1.679 8.549 ( 1.217 0.760 -2.709) 3.066 10.178 ( -4.782 -0.442 -18.388) 19.004 10.387 ( 3.752 -1.967 -4.249) 6.000 10.797 ( -2.236 0.586 -1.255) 2.630 11.693 ( 2.378 0.662 13.409) 13.634======================= Grid point 35 (19/74) =======================q-point: (-0.21 -0.04 0.54)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.596 ( -1.185 0.383 -3.533) 3.746 0.763 ( -0.615 2.322 -10.241) 10.519 0.812 ( 3.167 0.067 0.738) 3.252 1.170 ( 1.267 1.479 -19.380) 19.477 1.489 ( 0.948 5.732 3.277) 6.670 1.827 ( 0.773 1.423 -8.457) 8.611 1.890 ( -0.443 -2.009 0.463) 2.108 2.134 ( 2.557 -1.358 -23.330) 23.509 2.294 ( 6.614 2.593 7.269) 10.164 2.584 ( -2.984 -4.332 0.782) 5.318 2.605 ( -0.217 -1.170 8.410) 8.494 2.837 ( 1.128 -2.690 5.249) 6.005 2.884 ( -0.738 -0.291 11.275) 11.302 3.697 ( -1.107 1.802 -4.293) 4.786 3.712 ( -1.187 0.362 -4.087) 4.271 4.167 ( 2.171 -1.095 21.444) 21.581 5.443 ( -0.114 -0.163 -9.831) 9.833 5.894 ( -0.143 0.270 2.638) 2.655 8.522 ( 0.459 -0.171 -1.362) 1.447 8.581 ( 0.390 0.494 -3.485) 3.541 10.096 ( -2.034 -0.038 -21.578) 21.674 10.412 ( 2.612 -2.010 -6.314) 7.123 10.816 ( -0.493 1.934 5.300) 5.663 11.743 ( 1.624 -0.236 13.392) 13.493======================= Grid point 40 (20/74) =======================q-point: ( 0.29 -0.04 -0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 171Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.581 ( -2.914 2.914 5.339) 6.744 0.645 ( -0.207 0.207 5.475) 5.482 0.679 ( -1.688 1.688 7.916) 8.268 0.797 ( -9.791 9.791 3.371) 14.252 1.322 ( -0.360 0.360 22.209) 22.215 1.778 ( -2.443 2.443 7.394) 8.162 1.819 ( -0.602 0.602 16.722) 16.744 1.903 ( -3.982 3.982 7.106) 9.066 2.165 ( 0.294 -0.294 19.828) 19.833 2.661 ( 0.555 -0.555 -11.558) 11.585 2.698 ( -1.116 1.116 -12.268) 12.369 2.850 ( 1.090 -1.090 -4.940) 5.175 3.011 ( 2.168 -2.168 -3.562) 4.700 3.626 ( -1.739 1.739 3.421) 4.213 3.687 ( -2.782 2.782 1.925) 4.380 4.087 ( -1.170 1.170 -22.857) 22.917 5.461 ( 0.345 -0.345 10.238) 10.249 5.910 ( 0.522 -0.522 -3.228) 3.311 8.505 ( -0.230 0.230 1.655) 1.687 8.524 ( -1.021 1.021 2.250) 2.674 10.266 ( 2.312 -2.312 11.653) 12.103 10.329 ( -1.005 1.005 3.195) 3.497 10.875 ( 5.069 -5.069 7.706) 10.524 11.653 ( -1.365 1.365 -13.298) 13.438======================= Grid point 41 (21/74) =======================q-point: ( 0.44 -0.06 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.689 ( 0.000 -3.023 4.912) 5.768 0.798 ( -0.000 2.367 2.420) 3.385 0.844 ( -0.000 -0.432 4.380) 4.401 1.093 ( -0.000 5.020 -4.856) 6.985 1.625 ( 0.000 -3.491 14.977) 15.378 1.960 ( -0.000 2.173 0.244) 2.187 1.987 ( -0.000 0.076 11.613) 11.613 2.180 ( -0.000 4.190 -2.276) 4.768 2.444 ( 0.000 0.492 -9.574) 9.586 2.552 ( 0.000 1.883 -10.691) 10.856 2.671 ( -0.000 -0.742 24.421) 24.433 2.719 ( 0.000 -1.343 0.303) 1.377 2.922 ( 0.000 -0.272 -3.896) 3.906 3.663 ( 0.000 -0.312 -3.847) 3.860 3.744 ( 0.000 -1.440 0.647) 1.578 3.763 ( -0.000 4.598 -17.766) 18.351 5.610 ( -0.000 -0.326 7.203) 7.210 5.822 ( 0.000 0.025 -3.798) 3.798 8.567 ( -0.000 0.627 2.041) 2.135 8.602 ( -0.000 0.649 0.961) 1.160 10.406 ( -0.000 0.360 9.817) 9.824 10.519 ( -0.000 2.088 -0.069) 2.089 10.810 ( 0.000 -6.918 10.649) 12.699 11.460 ( -0.000 4.755 -16.487) 17.159======================= Grid point 42 (22/74) =======================q-point: (-0.06 -0.06 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.294 ( 0.000 -0.000 -13.301) 13.301 0.294 ( 0.000 -0.000 -13.301) 13.301 0.524 ( 0.000 -0.000 -5.089) 5.089 0.524 ( 0.000 -0.000 -5.089) 5.089 0.748 ( 0.000 -0.000 -34.333) 34.333 1.481 ( 0.000 -0.000 -7.621) 7.621 1.599 ( 0.000 -0.000 -19.245) 19.245 1.714 ( 0.000 -0.000 -4.965) 4.965 1.714 ( 0.000 -0.000 -4.965) 4.965 2.902 ( -0.000 0.000 10.320) 10.320 2.902 ( -0.000 0.000 10.320) 10.320 2.939 ( -0.000 0.000 2.382) 2.382 3.111 ( -0.000 0.000 1.797) 1.797 3.492 ( 0.000 -0.000 -4.904) 4.904 3.492 ( 0.000 -0.000 -4.904) 4.904 4.494 ( -0.000 0.000 20.493) 20.493 5.231 ( 0.000 -0.000 -13.729) 13.729 5.978 ( -0.000 0.000 1.869) 1.869 8.474 ( 0.000 -0.000 -0.818) 0.818 8.474 ( 0.000 -0.000 -0.818) 0.818 10.272 ( 0.000 -0.000 -1.215) 1.215 10.272 ( 0.000 -0.000 -1.215) 1.215 10.977 ( 0.000 -0.000 -3.999) 3.999 11.817 ( -0.000 0.000 6.758) 6.758======================= Grid point 43 (23/74) =======================q-point: (-0.06 -0.06 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.457 ( 5.668 5.668 -6.291) 10.190 0.535 ( 0.634 0.634 -6.595) 6.656 0.541 ( 1.059 1.059 -4.739) 4.970 0.651 ( 5.967 5.967 -13.863) 16.229 0.915 ( 9.039 9.039 -14.526) 19.350 1.277 ( 4.004 4.004 -30.645) 31.163 1.639 ( 2.113 2.113 -5.493) 6.253 1.790 ( 7.236 7.236 -4.089) 11.020 2.087 ( 1.094 1.094 5.606) 5.815 2.877 ( -1.380 -1.380 9.548) 9.745 2.883 ( -1.763 -1.763 4.966) 5.557 2.974 ( 1.694 1.694 7.912) 8.266 3.066 ( -1.737 -1.737 1.901) 3.106 3.546 ( 2.120 2.120 -4.270) 5.217 3.645 ( 1.559 1.559 -1.894) 2.907 4.515 ( 0.869 0.869 20.193) 20.230 5.229 ( -0.029 -0.029 -13.217) 13.217 5.960 ( -0.625 -0.625 1.859) 2.058 8.482 ( 0.372 0.372 -0.642) 0.830 8.485 ( 0.407 0.407 -1.582) 1.684 9.895 ( -7.435 -7.435 -24.930) 27.057 10.275 ( 0.060 0.060 -2.073) 2.075 10.803 ( 0.556 0.556 -0.443) 0.903 11.855 ( 1.584 1.584 7.017) 7.366======================= Grid point 44 (24/74) =======================q-point: ( 0.44 -0.06 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.616 ( 0.131 -2.962 3.631) 4.688 0.801 ( 5.044 -5.091 7.091) 10.081 0.880 ( -1.578 3.008 -1.836) 3.861 1.181 ( 5.436 -2.851 -5.589) 8.302 1.560 ( -1.080 -1.001 14.975) 15.047 1.981 ( -0.921 1.056 6.735) 6.879 2.006 ( -0.247 1.365 3.465) 3.732 2.239 ( -2.441 3.624 -7.169) 8.396 2.464 ( 0.049 1.015 -8.220) 8.283 2.566 ( 0.255 -0.564 -10.500) 10.518 2.673 ( 0.132 0.567 21.286) 21.293 2.685 ( -1.936 0.646 4.108) 4.587 2.887 ( -3.695 1.808 -5.567) 6.922 3.666 ( 1.526 -1.084 -1.646) 2.493 3.707 ( 1.180 -2.665 1.913) 3.486 3.845 ( -1.272 3.641 -19.820) 20.192 5.609 ( -0.007 0.099 7.103) 7.104 5.828 ( 0.064 0.316 -3.534) 3.549 8.576 ( -0.261 0.515 1.609) 1.709 8.613 ( 0.559 -0.236 0.589) 0.845 10.427 ( 1.077 -0.068 12.787) 12.833 10.569 ( 2.433 0.754 1.031) 2.748 10.671 ( -0.828 -5.136 4.119) 6.635 11.543 ( -2.123 4.545 -14.903) 15.725======================= Grid point 46 (25/74) =======================q-point: (-0.06 -0.06 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.543 ( 0.323 0.323 -2.600) 2.640 0.569 ( 0.825 0.825 -7.828) 7.915 0.723 ( 4.855 4.855 -1.477) 7.023 0.734 ( 0.534 0.534 -21.292) 21.306 1.359 ( 9.334 9.334 -3.365) 13.622 1.592 ( 8.008 8.008 -15.190) 18.947 1.660 ( 0.422 0.422 -6.240) 6.268 2.031 ( -2.677 -2.677 4.046) 5.541 2.177 ( 8.868 8.868 0.108) 12.542 2.745 ( -4.783 -4.783 3.704) 7.713 2.804 ( -1.772 -1.772 8.801) 9.150 2.917 ( -3.142 -3.142 1.925) 4.842 3.101 ( 2.052 2.052 9.903) 10.319 3.618 ( -1.809 -1.809 -6.430) 6.920 3.626 ( 1.371 1.371 -3.916) 4.370 4.543 ( 0.350 0.350 19.135) 19.142 5.224 ( -0.230 -0.230 -12.727) 12.732 5.940 ( -0.251 -0.251 1.594) 1.633 8.500 ( 0.369 0.369 -0.292) 0.599 8.501 ( 0.321 0.321 -2.949) 2.984 9.744 ( -1.348 -1.348 -17.012) 17.119 10.270 ( -0.267 -0.267 -4.050) 4.068 10.888 ( 2.392 2.392 3.664) 4.987 11.922 ( 1.281 1.281 7.285) 7.507======================= Grid point 47 (26/74) =======================q-point: (-0.06 -0.06 -0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.548 ( 0.000 0.000 -1.981) 1.981 0.589 ( 0.000 0.000 -8.406) 8.406 0.744 ( 0.000 0.000 -21.552) 21.552 0.831 ( 0.000 0.000 0.575) 0.575 1.581 ( 0.000 0.000 -9.315) 9.315 1.678 ( 0.000 0.000 -6.609) 6.609 1.811 ( 0.000 0.000 -2.287) 2.287 1.922 ( -0.000 -0.000 3.622) 3.622 2.478 ( 0.000 0.000 -1.595) 1.595 2.521 ( -0.000 -0.000 6.604) 6.604 2.760 ( 0.000 0.000 8.217) 8.217 2.835 ( 0.000 0.000 1.351) 1.351 3.148 ( 0.000 0.000 11.056) 11.056 3.567 ( 0.000 0.000 -7.617) 7.617 3.654 ( 0.000 0.000 -4.025) 4.025 4.548 ( 0.000 0.000 18.370) 18.370 5.217 ( 0.000 0.000 -12.569) 12.569 5.937 ( 0.000 0.000 1.355) 1.355 8.508 ( 0.000 0.000 -3.576) 3.576 8.508 ( 0.000 0.000 -0.119) 0.119 9.721 ( 0.000 0.000 -14.408) 14.408 10.262 ( 0.000 0.000 -5.175) 5.175 10.946 ( 0.000 0.000 4.491) 4.491 11.949 ( 0.000 0.000 7.271) 7.271======================= Grid point 50 (27/74) =======================q-point: ( 0.44 -0.06 -0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.705 ( -3.502 -0.038 0.490) 3.536 0.733 ( 1.366 -0.750 4.424) 4.691 0.884 ( -1.535 3.095 8.528) 9.201 1.012 ( -8.929 6.915 -2.565) 11.582 1.684 ( 2.807 -1.154 15.227) 15.526 1.908 ( -2.251 0.142 -1.715) 2.834 1.991 ( 1.140 -0.788 9.834) 9.931 2.104 ( -2.416 0.316 5.547) 6.059 2.446 ( 0.111 0.428 -9.242) 9.252 2.505 ( -2.650 0.708 -11.325) 11.652 2.693 ( 2.060 -0.989 28.831) 28.921 2.732 ( 2.322 -2.230 -1.280) 3.464 2.889 ( 1.422 -3.756 -3.910) 5.605 3.655 ( -2.079 0.488 -22.796) 22.896 3.707 ( -1.583 1.872 0.715) 2.554 3.760 ( -1.224 1.225 -0.003) 1.732 5.622 ( 0.632 -0.102 7.293) 7.321 5.827 ( 0.287 0.045 -4.123) 4.134 8.554 ( -0.463 0.018 2.449) 2.492 8.591 ( -1.179 0.911 1.347) 2.008 10.422 ( -0.854 2.599 6.603) 7.147 10.471 ( -3.653 1.193 3.488) 5.190 10.931 ( 7.695 -4.035 12.580) 15.289 11.378 ( -2.675 0.327 -18.110) 18.309======================= Grid point 54 (28/74) =======================q-point: (-0.42 -0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 176Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.690 ( 0.000 -3.870 2.527) 4.622 0.838 ( 0.000 0.088 -1.211) 1.214 0.852 ( 0.000 -5.124 2.120) 5.545 0.995 ( 0.000 -1.469 -6.969) 7.122 1.811 ( -0.000 -1.243 8.511) 8.602 1.956 ( -0.000 4.579 -8.652) 9.789 2.167 ( 0.000 -1.657 3.853) 4.194 2.175 ( 0.000 -0.902 -2.810) 2.951 2.340 ( -0.000 0.291 0.347) 0.453 2.351 ( 0.000 0.429 -6.350) 6.365 2.795 ( -0.000 1.598 -4.413) 4.693 2.804 ( -0.000 1.721 5.230) 5.506 3.167 ( -0.000 -2.519 24.589) 24.718 3.302 ( 0.000 3.753 -27.291) 27.548 3.707 ( 0.000 -1.849 -0.534) 1.925 3.731 ( 0.000 -1.245 1.126) 1.678 5.732 ( -0.000 0.187 5.456) 5.459 5.744 ( 0.000 0.732 -5.083) 5.135 8.595 ( 0.000 -0.409 0.068) 0.415 8.596 ( 0.000 -0.394 -1.559) 1.608 10.481 ( 0.000 -1.714 -3.426) 3.831 10.484 ( 0.000 -1.666 -0.760) 1.831 10.996 ( 0.000 -4.474 19.899) 20.395 11.271 ( -0.000 7.722 -15.404) 17.231======================= Grid point 55 (29/74) =======================q-point: ( 0.08 -0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.283 ( -0.000 9.001 0.000) 9.001 0.286 ( -0.000 13.064 0.000) 13.064 0.469 ( -0.000 0.084 0.000) 0.084 0.484 ( -0.000 1.280 0.000) 1.280 0.582 ( -0.000 26.650 0.000) 26.650 0.765 ( -0.000 11.019 0.000) 11.019 1.539 ( -0.000 11.061 0.000) 11.061 1.709 ( -0.000 5.019 0.000) 5.019 2.177 ( 0.000 -5.665 -0.000) 5.665 2.947 ( 0.000 -1.512 -0.000) 1.512 3.013 ( 0.000 -0.710 -0.000) 0.710 3.046 ( -0.000 2.129 0.000) 2.129 3.130 ( -0.000 0.099 0.000) 0.099 3.438 ( -0.000 0.824 0.000) 0.824 3.650 ( 0.000 -1.337 -0.000) 1.337 4.802 ( -0.000 0.458 0.000) 0.458 4.998 ( -0.000 0.294 0.000) 0.294 5.987 ( 0.000 -0.849 -0.000) 0.849 8.469 ( -0.000 0.265 0.000) 0.265 8.470 ( -0.000 0.350 0.000) 0.350 9.532 ( -0.000 0.600 0.000) 0.600 10.283 ( -0.000 2.295 0.000) 2.295 10.761 ( -0.000 0.887 0.000) 0.887 11.906 ( -0.000 1.981 0.000) 1.981======================= Grid point 56 (30/74) =======================q-point: ( 0.08 -0.08 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 162Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.409 ( 2.195 1.294 0.000) 2.548 0.482 ( 0.700 0.144 0.000) 0.715 0.510 ( 0.127 0.785 0.000) 0.795 0.587 ( 4.526 9.845 0.000) 10.836 1.127 ( 5.256 13.805 0.000) 14.772 1.213 ( 10.910 17.175 0.000) 20.347 1.643 ( -4.401 3.963 0.000) 5.923 2.005 ( 6.058 14.019 0.000) 15.271 2.083 ( 2.768 -6.509 -0.000) 7.073 2.869 ( -2.993 -3.402 -0.000) 4.532 2.956 ( -2.270 -1.793 -0.000) 2.893 3.043 ( -6.239 -0.334 -0.000) 6.248 3.141 ( 3.919 1.641 0.000) 4.248 3.512 ( 3.642 -0.290 0.000) 3.654 3.589 ( -1.837 -1.842 -0.000) 2.601 4.825 ( 0.610 0.191 0.000) 0.639 5.008 ( -0.408 1.018 0.000) 1.097 5.963 ( -0.203 -0.927 -0.000) 0.949 8.471 ( -0.221 0.309 0.000) 0.379 8.488 ( 0.477 0.578 0.000) 0.749 9.552 ( 0.293 0.850 0.000) 0.899 10.286 ( -4.427 3.210 0.000) 5.468 10.850 ( 4.568 1.551 0.000) 4.824 11.970 ( 0.937 2.394 0.000) 2.571======================= Grid point 57 (31/74) =======================q-point: (-0.42 -0.08 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 171Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.622 ( 1.477 -1.477 2.085) 2.951 0.772 ( 7.088 -7.088 3.646) 10.666 0.867 ( -1.566 1.566 -4.376) 4.904 0.983 ( 3.466 -3.466 -6.341) 8.014 1.795 ( -0.802 0.802 7.857) 7.938 2.005 ( -3.362 3.362 -8.529) 9.765 2.142 ( 1.519 -1.519 5.991) 6.364 2.168 ( 1.193 -1.193 -4.872) 5.155 2.342 ( -0.656 0.656 -4.372) 4.470 2.356 ( -0.227 0.227 -4.279) 4.291 2.811 ( -1.934 1.934 -3.251) 4.249 2.822 ( -1.660 1.660 4.188) 4.801 3.135 ( 0.923 -0.923 24.272) 24.307 3.345 ( -2.934 2.934 -28.061) 28.366 3.688 ( 1.610 -1.610 0.482) 2.327 3.715 ( 2.073 -2.073 0.187) 2.938 5.736 ( -0.158 0.158 5.507) 5.512 5.755 ( -0.425 0.425 -4.913) 4.950 8.590 ( 0.399 -0.399 -1.727) 1.817 8.590 ( 0.407 -0.407 -0.511) 0.770 10.458 ( 1.728 -1.728 -2.272) 3.337 10.473 ( 2.249 -2.249 -4.312) 5.358 10.942 ( 1.291 -1.291 21.290) 21.368 11.362 ( -4.958 4.958 -13.829) 15.506======================= Grid point 59 (32/74) =======================q-point: ( 0.08 -0.08 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 162Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.462 ( 1.468 0.199 0.000) 1.481 0.492 ( 0.395 -0.481 -0.000) 0.622 0.521 ( 0.527 -0.310 -0.000) 0.612 0.821 ( 1.537 4.921 0.000) 5.156 1.433 ( 1.132 7.179 0.000) 7.268 1.566 ( 4.604 -1.588 -0.000) 4.870 1.752 ( 2.834 9.836 0.000) 10.236 1.995 ( -0.635 -4.249 -0.000) 4.296 2.377 ( 5.047 8.948 0.000) 10.273 2.684 ( -6.045 -4.227 -0.000) 7.376 2.874 ( -1.329 -1.401 -0.000) 1.931 2.912 ( -5.660 1.251 -0.000) 5.797 3.234 ( 3.799 -1.212 -0.000) 3.987 3.485 ( -0.997 -1.913 -0.000) 2.157 3.579 ( 1.671 -0.790 -0.000) 1.848 4.824 ( -0.504 0.016 -0.000) 0.504 5.019 ( -1.160 1.476 0.000) 1.878 5.948 ( 0.165 -0.426 -0.000) 0.457 8.472 ( -0.274 0.277 0.000) 0.389 8.506 ( 0.215 0.309 0.000) 0.376 9.571 ( 0.014 0.529 0.000) 0.530 10.256 ( -4.465 3.350 0.000) 5.582 10.961 ( 3.061 0.339 0.000) 3.080 12.020 ( 0.114 1.125 0.000) 1.131======================= Grid point 61 (33/74) =======================q-point: ( 0.58 -0.08 -0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.754 ( -3.601 -1.124 -3.138) 4.907 0.754 ( 3.601 -1.124 3.138) 4.907 1.039 ( -3.038 5.282 -7.330) 9.532 1.039 ( 3.038 5.282 7.330) 9.532 1.832 ( -3.422 -2.817 -9.455) 10.442 1.832 ( 3.422 -2.817 9.455) 10.442 2.196 ( -0.271 0.881 -5.196) 5.277 2.196 ( 0.271 0.881 5.196) 5.277 2.335 ( -0.330 -0.569 -3.957) 4.011 2.335 ( 0.330 -0.569 3.957) 4.011 2.752 ( 0.294 -2.451 -4.437) 5.077 2.752 ( -0.294 -2.451 4.437) 5.077 3.217 ( -2.741 -0.907 -26.331) 26.489 3.217 ( 2.741 -0.907 26.331) 26.489 3.755 ( 0.534 1.502 -0.994) 1.878 3.755 ( -0.534 1.502 0.994) 1.878 5.735 ( -0.265 0.164 -5.317) 5.326 5.735 ( 0.265 0.164 5.317) 5.326 8.603 ( -0.003 0.293 -1.414) 1.444 8.603 ( 0.003 0.293 1.414) 1.444 10.533 ( -0.349 2.714 -2.306) 3.579 10.533 ( 0.349 2.714 2.306) 3.579 11.092 ( -5.984 -2.047 -18.547) 19.596 11.092 ( 5.984 -2.047 18.547) 19.596======================= Grid point 63 (34/74) =======================q-point: ( 0.58 -0.08 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 173Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.693 ( -1.575 1.575 -2.561) 3.394 0.784 ( 2.116 -2.116 3.388) 4.520 1.065 ( -6.087 6.087 -6.587) 10.840 1.138 ( -3.268 3.268 8.610) 9.772 1.753 ( 1.036 -1.036 -9.979) 10.086 1.838 ( 4.171 -4.171 9.689) 11.343 2.201 ( -1.089 1.089 -7.862) 8.012 2.209 ( -0.715 0.715 5.600) 5.691 2.320 ( 0.251 -0.251 1.041) 1.100 2.335 ( 0.678 -0.678 3.200) 3.340 2.716 ( 2.182 -2.182 2.492) 3.967 2.727 ( 2.491 -2.491 -2.977) 4.612 3.175 ( -0.805 0.805 -25.748) 25.774 3.236 ( 1.987 -1.987 27.342) 27.486 3.762 ( -1.605 1.605 0.203) 2.279 3.781 ( -0.956 0.956 -0.815) 1.579 5.735 ( -0.134 0.134 -5.044) 5.048 5.742 ( 0.144 -0.144 4.842) 4.846 8.606 ( -0.296 0.296 2.114) 2.155 8.607 ( -0.290 0.290 -1.362) 1.422 10.558 ( -2.743 2.743 -1.378) 4.117 10.579 ( -2.356 2.356 4.600) 5.680 10.994 ( -0.969 0.969 -21.202) 21.246 11.137 ( 4.965 -4.965 18.087) 19.402======================= Grid point 68 (35/74) =======================q-point: (-0.27 -0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.629 ( 0.000 -3.169 -1.325) 3.435 0.708 ( 0.000 -9.520 -0.046) 9.520 0.775 ( 0.000 0.961 -6.436) 6.507 0.810 ( 0.000 -2.049 -7.202) 7.488 1.740 ( 0.000 1.438 -19.095) 19.149 1.855 ( 0.000 -2.042 -2.470) 3.204 2.029 ( 0.000 1.242 -9.362) 9.444 2.057 ( 0.000 -1.377 -8.417) 8.529 2.429 ( -0.000 -0.573 10.382) 10.398 2.445 ( -0.000 -2.112 10.502) 10.712 2.767 ( 0.000 2.898 -32.090) 32.221 2.798 ( -0.000 1.589 1.457) 2.155 2.955 ( -0.000 1.078 4.661) 4.785 3.606 ( -0.000 -1.603 24.179) 24.233 3.652 ( 0.000 -1.052 -1.872) 2.148 3.686 ( 0.000 -3.472 -0.844) 3.573 5.639 ( 0.000 0.686 -7.339) 7.371 5.838 ( -0.000 0.483 4.524) 4.550 8.545 ( 0.000 -0.344 -2.342) 2.367 8.553 ( 0.000 -1.108 -2.030) 2.312 10.368 ( 0.000 -1.200 -3.721) 3.909 10.385 ( 0.000 -2.831 -2.662) 3.886 11.170 ( -0.000 8.233 -12.132) 14.662 11.326 ( -0.000 -1.555 18.240) 18.306======================= Grid point 69 (36/74) =======================q-point: ( 0.23 -0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.499 ( -0.000 -1.132 6.081) 6.185 0.545 ( -0.000 2.953 4.223) 5.153 0.606 ( -0.000 6.707 5.301) 8.549 0.707 ( -0.000 2.301 18.904) 19.044 1.081 ( -0.000 15.325 4.966) 16.110 1.373 ( -0.000 10.128 22.320) 24.510 1.756 ( -0.000 5.263 3.551) 6.349 1.968 ( -0.000 14.399 2.314) 14.584 1.997 ( 0.000 -4.921 -0.086) 4.922 2.854 ( 0.000 -2.853 -4.993) 5.750 2.876 ( 0.000 -1.096 -9.589) 9.652 2.988 ( 0.000 1.360 -7.918) 8.034 3.104 ( 0.000 0.008 -2.865) 2.865 3.519 ( -0.000 0.475 5.008) 5.030 3.662 ( 0.000 -0.839 3.855) 3.946 4.537 ( 0.000 2.064 -19.209) 19.320 5.226 ( -0.000 0.141 12.698) 12.699 5.946 ( 0.000 -1.066 -1.790) 2.083 8.487 ( -0.000 0.587 0.767) 0.966 8.497 ( -0.000 0.800 1.840) 2.006 9.791 ( 0.000 -5.111 20.250) 20.885 10.374 ( -0.000 4.600 1.725) 4.913 10.767 ( 0.000 0.023 -0.888) 0.889 11.889 ( -0.000 2.808 -7.079) 7.615======================= Grid point 70 (37/74) =======================q-point: ( 0.23 -0.10 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.496 ( 2.094 -1.274 4.648) 5.255 0.561 ( 0.516 -0.870 5.387) 5.481 0.729 ( 0.332 0.297 19.993) 19.998 0.791 ( 1.969 6.666 2.173) 7.283 1.400 ( 5.052 5.748 -1.591) 7.816 1.573 ( 1.469 5.070 11.803) 12.930 1.831 ( -1.773 7.830 7.210) 10.791 1.950 ( 1.362 -2.435 0.123) 2.793 2.290 ( 2.595 11.610 -0.452) 11.905 2.746 ( -3.528 -3.924 -4.188) 6.737 2.817 ( -2.318 -1.434 -8.274) 8.712 3.012 ( -2.740 0.873 -5.378) 6.099 3.055 ( 0.059 -0.904 -5.752) 5.823 3.551 ( 2.558 -1.778 5.072) 5.952 3.612 ( 0.011 -2.555 5.172) 5.769 4.581 ( -0.773 2.413 -17.865) 18.044 5.234 ( -0.387 0.766 11.711) 11.742 5.929 ( 0.200 -0.580 -1.487) 1.608 8.503 ( 0.164 0.616 1.109) 1.279 8.511 ( -0.092 0.592 2.187) 2.268 9.730 ( -0.251 -1.029 14.958) 14.995 10.406 ( -5.633 5.049 2.487) 7.963 10.836 ( 4.527 0.259 -3.325) 5.622 11.948 ( 0.053 2.212 -6.999) 7.340======================= Grid point 73 (38/74) =======================q-point: ( 0.23 -0.10 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.513 ( 1.549 -1.549 2.218) 3.118 0.551 ( 1.776 -1.776 7.293) 7.713 0.735 ( 0.267 -0.267 20.522) 20.526 0.896 ( -2.346 2.346 -0.079) 3.318 1.476 ( 6.856 -6.856 -0.816) 9.730 1.678 ( -3.458 3.458 10.469) 11.555 1.924 ( -0.634 0.634 -2.316) 2.483 1.934 ( -3.713 3.713 5.893) 7.893 2.515 ( -1.217 1.217 1.699) 2.418 2.583 ( -2.509 2.509 -6.930) 7.785 2.768 ( -0.272 0.272 -7.370) 7.380 2.962 ( -5.006 5.006 -2.197) 7.412 3.066 ( 3.572 -3.572 -8.979) 10.302 3.538 ( 1.317 -1.317 6.531) 6.791 3.597 ( 2.543 -2.543 4.172) 5.508 4.597 ( -2.002 2.002 -17.079) 17.312 5.238 ( -0.981 0.981 11.304) 11.389 5.927 ( 0.329 -0.329 -1.271) 1.353 8.514 ( -0.250 0.250 3.110) 3.130 8.515 ( -0.266 0.266 0.518) 0.640 9.719 ( 0.008 -0.008 13.275) 13.275 10.394 ( -5.445 5.445 3.120) 8.308 10.896 ( 2.199 -2.199 -4.333) 5.334 11.972 ( -0.933 0.933 -6.803) 6.930======================= Grid point 76 (39/74) =======================q-point: (-0.27 -0.10 0.60)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.669 ( -1.788 -0.261 -3.667) 4.088 0.784 ( 2.665 -0.453 1.905) 3.307 0.967 ( -0.989 3.494 -10.042) 10.679 1.303 ( 4.130 6.833 5.291) 9.578 1.569 ( -3.704 -2.914 -10.252) 11.283 1.945 ( 1.641 -0.592 2.284) 2.875 1.959 ( -0.030 -0.917 -9.713) 9.756 2.155 ( 1.650 -0.013 0.223) 1.665 2.443 ( 0.259 -0.462 7.656) 7.674 2.570 ( 1.503 1.059 10.270) 10.433 2.633 ( -1.289 -2.735 0.811) 3.131 2.657 ( 0.070 -0.602 -26.152) 26.159 2.778 ( -0.157 -3.759 3.669) 5.255 3.696 ( 0.589 0.474 19.531) 19.545 3.766 ( 0.901 0.810 1.011) 1.578 3.780 ( -0.413 0.399 0.054) 0.577 5.612 ( -0.222 0.028 -7.391) 7.395 5.830 ( 0.034 0.238 3.899) 3.907 8.562 ( 0.340 -0.127 -2.476) 2.502 8.625 ( 0.305 0.619 -0.685) 0.973 10.484 ( -0.944 2.821 -11.353) 11.736 10.563 ( 2.809 0.538 -11.342) 11.697 10.744 ( -3.838 -1.655 -1.191) 4.346 11.430 ( 2.347 -0.893 18.065) 18.239======================= Grid point 81 (40/74) =======================q-point: (-0.13 -0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 74Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.504 ( 0.000 -0.000 -7.596) 7.596 0.504 ( 0.000 -0.000 -7.596) 7.596 0.646 ( 0.000 -0.000 -6.885) 6.885 0.646 ( 0.000 -0.000 -6.885) 6.885 1.323 ( 0.000 -0.000 -24.497) 24.497 1.668 ( 0.000 -0.000 -10.190) 10.190 1.856 ( 0.000 -0.000 -8.999) 8.999 1.856 ( 0.000 -0.000 -8.999) 8.999 2.132 ( 0.000 -0.000 -32.598) 32.598 2.663 ( -0.000 0.000 12.998) 12.998 2.663 ( -0.000 0.000 12.998) 12.998 2.875 ( -0.000 0.000 3.715) 3.715 3.058 ( -0.000 0.000 3.568) 3.568 3.583 ( 0.000 -0.000 -3.929) 3.929 3.583 ( 0.000 -0.000 -3.929) 3.929 4.059 ( -0.000 0.000 23.145) 23.145 5.471 ( 0.000 -0.000 -10.524) 10.524 5.924 ( -0.000 0.000 3.465) 3.465 8.499 ( 0.000 -0.000 -1.763) 1.763 8.499 ( 0.000 -0.000 -1.763) 1.763 10.305 ( 0.000 -0.000 -2.074) 2.074 10.305 ( 0.000 -0.000 -2.074) 2.074 11.092 ( 0.000 -0.000 -7.492) 7.492 11.621 ( -0.000 0.000 13.016) 13.016======================= Grid point 82 (41/74) =======================q-point: ( 0.37 -0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.583 ( 0.000 -2.308 5.720) 6.168 0.674 ( -0.000 -1.235 6.988) 7.096 0.810 ( -0.000 5.183 1.852) 5.504 1.091 ( -0.000 3.934 10.406) 11.125 1.351 ( -0.000 -0.363 6.837) 6.846 1.782 ( -0.000 1.541 9.828) 9.948 1.911 ( -0.000 2.746 3.140) 4.171 2.195 ( -0.000 2.365 20.961) 21.094 2.243 ( -0.000 9.941 -2.392) 10.225 2.650 ( 0.000 -0.447 -10.756) 10.765 2.683 ( 0.000 -1.725 -4.654) 4.963 2.824 ( 0.000 -1.009 -8.861) 8.918 3.026 ( 0.000 0.467 -5.178) 5.199 3.610 ( 0.000 -0.987 4.388) 4.497 3.705 ( 0.000 -2.518 3.415) 4.243 4.200 ( 0.000 4.250 -21.508) 21.924 5.446 ( -0.000 0.048 9.446) 9.446 5.885 ( 0.000 -0.330 -2.672) 2.692 8.528 ( -0.000 0.861 1.766) 1.965 8.564 ( -0.000 0.818 2.604) 2.729 10.094 ( -0.000 -2.983 19.403) 19.631 10.508 ( -0.000 4.179 1.072) 4.314 10.730 ( 0.000 -2.006 -0.651) 2.109 11.751 ( -0.000 3.316 -12.629) 13.057======================= Grid point 83 (42/74) =======================q-point: ( 0.37 -0.12 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.541 ( 1.024 -2.346 3.849) 4.622 0.653 ( 3.205 -3.800 7.576) 9.061 0.902 ( -0.850 3.634 -0.426) 3.757 1.160 ( 1.957 0.849 18.177) 18.302 1.304 ( 3.856 -7.101 -0.332) 8.087 1.870 ( 0.379 4.989 5.706) 7.589 1.943 ( -2.057 1.307 1.364) 2.793 2.230 ( -1.348 2.271 18.171) 18.362 2.418 ( -0.328 6.371 -7.502) 9.847 2.616 ( -2.484 -1.493 0.127) 2.901 2.632 ( -0.977 0.174 -7.626) 7.690 2.810 ( 1.915 -2.138 -10.184) 10.580 3.000 ( -4.643 3.002 -5.219) 7.603 3.609 ( 2.753 -1.998 4.644) 5.757 3.644 ( 0.898 -3.496 4.364) 5.663 4.270 ( -1.810 3.739 -20.481) 20.898 5.451 ( -0.274 0.505 8.936) 8.954 5.886 ( 0.162 0.048 -2.338) 2.344 8.543 ( -0.323 0.791 1.621) 1.833 8.577 ( 0.312 0.014 2.789) 2.806 10.056 ( 0.238 -1.063 19.894) 19.924 10.539 ( -3.120 2.921 1.177) 4.433 10.733 ( 2.928 -1.864 -5.222) 6.270 11.807 ( -1.059 2.648 -11.530) 11.877======================= Grid point 85 (43/74) =======================q-point: (-0.13 -0.12 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 173Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.614 ( -0.428 -0.428 -4.320) 4.362 0.744 ( 3.013 3.013 -0.362) 4.276 0.752 ( 1.578 1.578 -10.004) 10.250 1.117 ( 4.126 4.126 -12.726) 14.000 1.413 ( 4.488 4.488 -6.589) 9.148 1.820 ( 0.707 0.707 -8.970) 9.026 1.888 ( 0.970 0.970 -2.672) 3.003 2.114 ( -0.950 -0.950 -22.961) 23.001 2.153 ( 6.184 6.184 2.801) 9.183 2.620 ( -1.124 -1.124 9.201) 9.337 2.658 ( -3.420 -3.420 4.374) 6.521 2.834 ( -0.073 -0.073 8.860) 8.860 2.904 ( -1.973 -1.973 6.731) 7.286 3.696 ( 1.312 1.312 -2.968) 3.501 3.729 ( -0.423 -0.423 -4.226) 4.268 4.135 ( 0.886 0.886 22.037) 22.073 5.448 ( -0.290 -0.290 -9.933) 9.941 5.896 ( -0.066 -0.066 2.835) 2.837 8.515 ( 0.226 0.226 -1.415) 1.450 8.568 ( 0.874 0.874 -3.244) 3.471 10.147 ( -2.431 -2.431 -21.591) 21.863 10.372 ( 0.858 0.858 -5.766) 5.892 10.812 ( 0.683 0.683 3.125) 3.270 11.713 ( 1.233 1.233 13.628) 13.739======================= Grid point 88 (44/74) =======================q-point: (-0.13 -0.12 -0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 103Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.601 ( 0.000 0.000 -3.159) 3.159 0.789 ( 0.000 0.000 -11.025) 11.025 0.813 ( 0.000 0.000 1.281) 1.281 1.185 ( 0.000 0.000 -21.093) 21.093 1.567 ( 0.000 0.000 7.060) 7.060 1.841 ( 0.000 0.000 -8.922) 8.922 1.857 ( 0.000 0.000 1.288) 1.288 2.121 ( 0.000 0.000 -24.417) 24.417 2.334 ( 0.000 0.000 11.648) 11.648 2.523 ( 0.000 0.000 -2.888) 2.888 2.592 ( 0.000 0.000 8.264) 8.264 2.796 ( 0.000 0.000 2.543) 2.543 2.892 ( 0.000 0.000 14.239) 14.239 3.709 ( 0.000 0.000 -5.913) 5.913 3.724 ( 0.000 0.000 -2.940) 2.940 4.153 ( 0.000 0.000 21.455) 21.455 5.441 ( 0.000 0.000 -9.992) 9.992 5.897 ( 0.000 0.000 2.629) 2.629 8.520 ( 0.000 0.000 -1.287) 1.287 8.587 ( 0.000 0.000 -3.707) 3.707 10.095 ( 0.000 0.000 -22.207) 22.207 10.391 ( 0.000 0.000 -7.215) 7.215 10.837 ( 0.000 0.000 5.954) 5.954 11.740 ( 0.000 0.000 13.643) 13.643======================= Grid point 95 (45/74) =======================q-point: ( 0.52 -0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.621 ( 0.000 -3.348 4.242) 5.405 0.736 ( 0.000 -5.783 6.055) 8.373 0.899 ( -0.000 3.266 -1.593) 3.634 1.116 ( 0.000 -2.605 -5.103) 5.730 1.572 ( -0.000 -1.303 15.806) 15.859 1.997 ( -0.000 1.390 1.996) 2.433 2.001 ( -0.000 1.056 8.449) 8.515 2.270 ( -0.000 4.337 -8.041) 9.136 2.458 ( 0.000 0.888 -8.240) 8.288 2.568 ( 0.000 -0.492 -11.417) 11.428 2.669 ( -0.000 0.269 22.297) 22.299 2.707 ( -0.000 0.237 3.913) 3.920 2.931 ( -0.000 1.272 -5.921) 6.056 3.646 ( 0.000 -1.185 0.569) 1.315 3.696 ( 0.000 -2.879 1.780) 3.385 3.858 ( 0.000 4.285 -21.706) 22.125 5.609 ( -0.000 0.201 7.011) 7.013 5.828 ( 0.000 0.492 -3.470) 3.505 8.579 ( -0.000 0.547 1.389) 1.493 8.606 ( 0.000 -0.184 0.618) 0.645 10.415 ( -0.000 0.670 12.556) 12.574 10.540 ( 0.000 0.019 -2.609) 2.609 10.681 ( 0.000 -5.558 6.595) 8.624 11.567 ( -0.000 5.146 -14.152) 15.059======================= Grid point 96 (46/74) =======================q-point: (-0.48 -0.15 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.566 ( 1.473 -1.473 3.391) 3.980 0.679 ( 5.709 -5.709 5.496) 9.767 0.931 ( -1.815 1.815 -2.190) 3.374 1.086 ( 4.826 -4.826 -4.029) 7.925 1.559 ( -0.319 0.319 16.218) 16.225 2.003 ( -0.961 0.961 4.784) 4.973 2.023 ( -0.266 0.266 3.004) 3.028 2.313 ( -3.312 3.312 -9.569) 10.654 2.487 ( -0.726 0.726 -7.968) 8.033 2.542 ( 1.121 -1.121 -9.400) 9.533 2.676 ( 0.363 -0.363 20.441) 20.447 2.707 ( -1.066 1.066 5.622) 5.821 2.939 ( -2.636 2.636 -7.238) 8.142 3.641 ( 1.287 -1.287 1.255) 2.210 3.654 ( 1.919 -1.919 2.984) 4.034 3.908 ( -2.217 2.217 -22.686) 22.902 5.613 ( -0.197 0.197 6.889) 6.894 5.835 ( -0.293 0.293 -3.306) 3.332 8.585 ( -0.307 0.307 0.982) 1.074 8.604 ( 0.496 -0.496 0.473) 0.847 10.430 ( -0.395 0.395 13.533) 13.545 10.571 ( 2.213 -2.213 -5.610) 6.424 10.580 ( 1.469 -1.469 6.360) 6.691 11.627 ( -3.095 3.095 -12.719) 13.451======================= Grid point 103 (47/74) =======================q-point: ( 0.52 -0.15 -0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.702 ( 1.109 -1.109 4.140) 4.427 0.735 ( -1.672 1.672 -1.012) 2.572 0.949 ( -2.463 2.463 9.799) 10.399 1.172 ( -7.614 7.614 -3.163) 11.222 1.643 ( 2.825 -2.825 11.508) 12.182 1.917 ( -0.841 0.841 -3.543) 3.737 1.972 ( 0.935 -0.935 9.816) 9.904 2.122 ( -1.336 1.336 3.998) 4.422 2.445 ( 0.338 -0.338 -7.830) 7.845 2.534 ( -1.799 1.799 -11.648) 11.923 2.670 ( 1.088 -1.088 29.119) 29.159 2.676 ( 2.680 -2.680 -1.510) 4.080 2.812 ( 2.948 -2.948 -4.254) 5.956 3.673 ( -1.195 1.195 -24.072) 24.131 3.742 ( -1.337 1.337 1.726) 2.560 3.782 ( -0.588 0.588 0.753) 1.122 5.618 ( 0.258 -0.258 7.339) 7.348 5.828 ( -0.072 0.072 -4.034) 4.035 8.556 ( -0.191 0.191 2.578) 2.592 8.612 ( -0.919 0.919 0.997) 1.638 10.483 ( -1.895 1.895 5.282) 5.923 10.500 ( -2.255 2.255 10.491) 10.965 10.834 ( 4.728 -4.728 8.537) 10.843 11.393 ( -1.156 1.156 -18.473) 18.545======================= Grid point 106 (48/74) =======================q-point: ( 0.17 -0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.380 ( -0.000 1.618 0.000) 1.618 0.474 ( -0.000 0.397 0.000) 0.397 0.509 ( -0.000 0.747 0.000) 0.747 0.537 ( -0.000 10.832 0.000) 10.832 1.070 ( -0.000 16.254 0.000) 16.254 1.087 ( -0.000 20.801 0.000) 20.801 1.720 ( -0.000 6.100 0.000) 6.100 1.944 ( -0.000 15.818 0.000) 15.818 2.021 ( 0.000 -8.628 -0.000) 8.628 2.901 ( 0.000 -2.822 -0.000) 2.822 2.990 ( 0.000 -1.510 -0.000) 1.510 3.087 ( -0.000 1.164 0.000) 1.164 3.132 ( -0.000 0.137 0.000) 0.137 3.454 ( -0.000 0.452 0.000) 0.452 3.609 ( 0.000 -2.462 -0.000) 2.462 4.814 ( -0.000 0.727 0.000) 0.727 5.013 ( -0.000 1.337 0.000) 1.337 5.965 ( 0.000 -1.172 -0.000) 1.172 8.477 ( -0.000 0.481 0.000) 0.481 8.480 ( -0.000 0.564 0.000) 0.564 9.549 ( -0.000 0.987 0.000) 0.987 10.356 ( -0.000 4.604 0.000) 4.604 10.782 ( -0.000 1.036 0.000) 1.036 11.959 ( -0.000 2.857 0.000) 2.857======================= Grid point 107 (49/74) =======================q-point: (-0.33 -0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.619 ( 0.000 -2.668 2.036) 3.356 0.677 ( 0.000 -7.421 2.851) 7.950 0.886 ( -0.000 1.438 -4.616) 4.835 0.939 ( 0.000 -3.062 -5.606) 6.388 1.806 ( -0.000 0.388 7.535) 7.545 2.044 ( -0.000 3.705 -7.173) 8.073 2.126 ( 0.000 -1.914 4.137) 4.558 2.150 ( 0.000 -1.528 -5.084) 5.309 2.351 ( 0.000 0.626 -3.756) 3.808 2.357 ( 0.000 0.165 -5.699) 5.701 2.834 ( -0.000 1.733 -4.967) 5.260 2.840 ( -0.000 1.452 6.002) 6.175 3.126 ( -0.000 -1.286 23.962) 23.997 3.382 ( 0.000 3.615 -28.291) 28.521 3.669 ( 0.000 -1.554 0.332) 1.589 3.688 ( 0.000 -2.607 0.322) 2.626 5.738 ( -0.000 0.263 5.612) 5.618 5.759 ( 0.000 0.627 -4.917) 4.957 8.585 ( 0.000 -0.422 -1.011) 1.096 8.586 ( 0.000 -0.460 -1.568) 1.634 10.442 ( 0.000 -1.704 -4.026) 4.372 10.444 ( 0.000 -1.840 -3.273) 3.755 10.930 ( -0.000 -1.945 21.378) 21.467 11.417 ( -0.000 5.562 -12.643) 13.813======================= Grid point 109 (50/74) =======================q-point: ( 0.17 -0.17 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 162Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.418 ( 2.313 -0.147 0.000) 2.318 0.484 ( 0.279 -0.119 -0.000) 0.303 0.511 ( 0.339 -0.701 -0.000) 0.778 0.773 ( 2.737 7.807 0.000) 8.273 1.407 ( 1.089 12.349 0.000) 12.397 1.448 ( 5.078 2.861 0.000) 5.828 1.761 ( -3.128 7.695 0.000) 8.307 1.961 ( 3.630 -3.222 -0.000) 4.854 2.292 ( 2.858 12.040 0.000) 12.374 2.792 ( -3.833 -3.667 -0.000) 5.304 2.914 ( -2.323 -2.179 -0.000) 3.185 3.054 ( -6.873 1.425 -0.000) 7.020 3.139 ( 4.712 -2.083 -0.000) 5.152 3.486 ( 1.790 -1.947 -0.000) 2.644 3.548 ( 0.433 -2.231 -0.000) 2.273 4.832 ( -0.134 0.507 0.000) 0.524 5.044 ( -1.073 2.445 0.000) 2.670 5.945 ( 0.154 -0.730 -0.000) 0.746 8.480 ( -0.441 0.492 0.000) 0.661 8.500 ( 0.381 0.524 0.000) 0.648 9.571 ( 0.014 0.917 0.000) 0.917 10.380 ( -6.652 5.549 0.000) 8.663 10.872 ( 5.077 0.517 0.000) 5.103 12.018 ( 0.126 2.022 0.000) 2.026======================= Grid point 110 (51/74) =======================q-point: ( 0.17 -0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 101Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.459 ( 0.894 -0.894 -0.000) 1.264 0.471 ( 1.204 -1.204 -0.000) 1.703 0.507 ( 0.813 -0.813 -0.000) 1.150 0.900 ( -2.349 2.349 0.000) 3.322 1.478 ( 6.306 -6.306 -0.000) 8.918 1.559 ( -4.725 4.725 0.000) 6.682 1.889 ( -3.093 3.093 0.000) 4.375 1.950 ( -0.177 0.177 0.000) 0.250 2.498 ( -1.140 1.140 0.000) 1.612 2.653 ( -2.670 2.670 0.000) 3.776 2.856 ( 0.213 -0.213 -0.000) 0.301 2.983 ( -5.189 5.189 0.000) 7.338 3.169 ( 4.676 -4.676 -0.000) 6.613 3.459 ( 0.668 -0.668 -0.000) 0.945 3.543 ( 2.500 -2.500 -0.000) 3.535 4.832 ( -0.683 0.683 0.000) 0.965 5.060 ( -2.284 2.284 0.000) 3.230 5.940 ( 0.366 -0.366 -0.000) 0.517 8.480 ( -0.477 0.477 0.000) 0.675 8.510 ( -0.068 0.068 0.000) 0.097 9.582 ( -0.431 0.431 0.000) 0.609 10.361 ( -6.430 6.430 0.000) 9.094 10.941 ( 2.286 -2.286 -0.000) 3.232 12.040 ( -0.719 0.719 0.000) 1.017======================= Grid point 113 (52/74) =======================q-point: ( 0.67 -0.17 -0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.736 ( -2.319 -0.596 -2.967) 3.812 0.736 ( 2.319 -0.596 2.967) 3.812 1.155 ( -1.854 4.935 -8.786) 10.246 1.155 ( 1.854 4.935 8.786) 10.246 1.765 ( -2.321 -3.094 -10.413) 11.108 1.765 ( 2.321 -3.094 10.413) 11.108 2.215 ( -0.185 0.794 -6.839) 6.888 2.215 ( 0.185 0.794 6.839) 6.888 2.323 ( -0.359 -0.474 -2.175) 2.255 2.323 ( 0.359 -0.474 2.175) 2.255 2.694 ( 0.205 -2.583 -4.041) 4.800 2.694 ( -0.205 -2.583 4.041) 4.800 3.199 ( -1.488 -0.609 -26.791) 26.839 3.199 ( 1.488 -0.609 26.791) 26.839 3.786 ( 0.460 1.219 -0.663) 1.462 3.786 ( -0.460 1.219 0.663) 1.462 5.738 ( -0.168 0.145 -5.424) 5.429 5.738 ( 0.168 0.145 5.424) 5.429 8.610 ( 0.009 0.257 -1.998) 2.014 8.610 ( -0.009 0.257 1.998) 2.014 10.598 ( -0.698 3.015 -3.591) 4.741 10.598 ( 0.698 3.015 3.591) 4.741 11.043 ( -3.631 -2.317 -20.557) 21.004 11.043 ( 3.631 -2.317 20.557) 21.004======================= Grid point 121 (53/74) =======================q-point: ( 0.31 -0.19 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.470 ( 0.000 -1.546 5.422) 5.638 0.555 ( -0.000 -0.965 4.604) 4.704 0.726 ( -0.000 0.265 20.504) 20.506 0.764 ( -0.000 7.159 2.343) 7.533 1.346 ( -0.000 6.879 -1.889) 7.134 1.558 ( -0.000 7.072 12.043) 13.966 1.860 ( -0.000 4.872 1.802) 5.195 1.924 ( -0.000 0.194 6.306) 6.309 2.263 ( -0.000 12.625 -0.062) 12.625 2.783 ( 0.000 -3.681 -4.614) 5.903 2.850 ( 0.000 -1.465 -8.763) 8.885 2.989 ( 0.000 -1.440 -7.265) 7.407 3.110 ( -0.000 0.841 -3.131) 3.242 3.512 ( 0.000 -1.260 5.054) 5.209 3.615 ( 0.000 -3.281 5.137) 6.096 4.589 ( 0.000 2.869 -17.618) 17.851 5.238 ( -0.000 1.031 11.427) 11.474 5.927 ( 0.000 -0.672 -1.528) 1.669 8.501 ( -0.000 0.713 0.897) 1.146 8.512 ( -0.000 0.679 2.253) 2.353 9.733 ( -0.000 -1.209 15.116) 15.164 10.484 ( -0.000 5.772 1.111) 5.878 10.770 ( 0.000 0.017 -2.419) 2.419 11.947 ( -0.000 2.590 -6.905) 7.375======================= Grid point 122 (54/74) =======================q-point: (-0.19 -0.19 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.593 ( 0.000 -0.000 -1.752) 1.752 0.593 ( 0.000 -0.000 -1.752) 1.752 0.785 ( 0.000 -0.000 -6.769) 6.769 0.785 ( 0.000 -0.000 -6.769) 6.769 1.755 ( 0.000 -0.000 -19.812) 19.812 1.832 ( 0.000 -0.000 -4.909) 4.909 2.043 ( 0.000 -0.000 -8.763) 8.763 2.043 ( 0.000 -0.000 -8.763) 8.763 2.421 ( -0.000 0.000 10.324) 10.324 2.421 ( -0.000 0.000 10.324) 10.324 2.801 ( 0.000 -0.000 -33.637) 33.637 2.816 ( -0.000 0.000 1.350) 1.350 2.971 ( -0.000 0.000 5.181) 5.181 3.589 ( -0.000 0.000 24.172) 24.172 3.640 ( 0.000 -0.000 -1.782) 1.782 3.640 ( 0.000 -0.000 -1.782) 1.782 5.647 ( 0.000 -0.000 -7.348) 7.348 5.843 ( -0.000 0.000 4.691) 4.691 8.541 ( 0.000 -0.000 -2.269) 2.269 8.541 ( 0.000 -0.000 -2.269) 2.269 10.353 ( 0.000 -0.000 -2.871) 2.871 10.353 ( 0.000 -0.000 -2.871) 2.871 11.267 ( 0.000 -0.000 -10.029) 10.029 11.310 ( -0.000 0.000 18.256) 18.256======================= Grid point 124 (55/74) =======================q-point: ( 0.31 -0.19 0.35)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.467 ( 2.449 -1.366 3.584) 4.551 0.521 ( 0.897 -2.863 5.025) 5.853 0.730 ( 0.190 -0.091 20.501) 20.502 0.912 ( 0.729 4.712 0.316) 4.779 1.342 ( 4.728 -8.157 -1.540) 9.553 1.724 ( -1.174 7.797 8.157) 11.345 1.947 ( -0.930 1.712 -0.915) 2.152 1.979 ( -1.205 5.200 6.614) 8.499 2.484 ( 1.500 6.304 0.049) 6.480 2.677 ( -3.552 -2.111 -5.167) 6.615 2.788 ( -1.573 -1.168 -7.009) 7.278 2.981 ( 3.945 -3.750 -6.955) 8.831 3.081 ( -5.420 3.426 -2.714) 6.963 3.506 ( 2.239 -2.251 5.231) 6.119 3.548 ( 1.413 -3.570 4.826) 6.167 4.635 ( -1.377 2.544 -16.142) 16.399 5.258 ( -0.817 1.443 10.324) 10.456 5.921 ( 0.196 -0.192 -1.234) 1.264 8.516 ( -0.002 0.570 1.477) 1.583 8.521 ( -0.243 0.330 1.997) 2.038 9.721 ( -0.134 -0.032 12.792) 12.792 10.518 ( -6.085 5.540 0.840) 8.271 10.828 ( 4.048 -1.047 -3.865) 5.694 11.987 ( -0.495 1.491 -6.358) 6.549======================= Grid point 127 (56/74) =======================q-point: (-0.19 -0.19 -0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.667 ( 0.000 0.000 -3.377) 3.377 0.780 ( 0.000 0.000 2.115) 2.115 1.007 ( 0.000 0.000 -10.820) 10.820 1.401 ( 0.000 0.000 9.150) 9.150 1.515 ( -0.000 -0.000 -11.863) 11.863 1.936 ( 0.000 0.000 4.962) 4.962 1.950 ( 0.000 0.000 -11.665) 11.665 2.157 ( 0.000 0.000 0.230) 0.230 2.437 ( 0.000 0.000 7.478) 7.478 2.589 ( 0.000 0.000 -3.663) 3.663 2.595 ( 0.000 0.000 15.726) 15.726 2.648 ( 0.000 0.000 -27.813) 27.813 2.736 ( 0.000 0.000 3.419) 3.419 3.701 ( 0.000 0.000 24.351) 24.351 3.772 ( 0.000 0.000 -1.954) 1.954 3.788 ( 0.000 0.000 -2.089) 2.089 5.613 ( 0.000 0.000 -7.477) 7.477 5.832 ( 0.000 0.000 3.945) 3.945 8.560 ( 0.000 0.000 -2.615) 2.615 8.632 ( 0.000 0.000 -0.587) 0.587 10.527 ( 0.000 0.000 -6.245) 6.245 10.558 ( 0.000 0.000 -23.789) 23.789 10.728 ( 0.000 0.000 4.992) 4.992 11.419 ( 0.000 0.000 18.616) 18.616======================= Grid point 134 (57/74) =======================q-point: ( 0.46 -0.21 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 176Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.529 ( 0.000 -2.684 4.876) 5.566 0.615 ( 0.000 -4.255 5.994) 7.351 0.909 ( -0.000 4.137 0.359) 4.152 1.129 ( -0.000 0.092 13.092) 13.092 1.269 ( 0.000 -6.499 4.787) 8.072 1.866 ( -0.000 5.587 5.913) 8.135 1.964 ( -0.000 2.243 0.994) 2.454 2.245 ( -0.000 1.837 18.199) 18.291 2.422 ( -0.000 7.055 -5.819) 9.145 2.643 ( 0.000 -0.126 -9.243) 9.243 2.644 ( 0.000 -1.801 -0.256) 1.819 2.787 ( 0.000 -2.598 -8.781) 9.157 3.056 ( -0.000 2.456 -5.859) 6.353 3.575 ( 0.000 -2.071 4.935) 5.352 3.635 ( 0.000 -3.849 4.321) 5.787 4.290 ( 0.000 4.085 -20.370) 20.776 5.454 ( -0.000 0.654 8.716) 8.740 5.884 ( 0.000 0.189 -2.304) 2.312 8.546 ( -0.000 0.869 1.790) 1.989 8.574 ( -0.000 0.087 2.452) 2.454 10.054 ( -0.000 -1.058 19.568) 19.596 10.583 ( -0.000 2.830 -1.632) 3.266 10.690 ( 0.000 -1.888 -3.558) 4.028 11.819 ( -0.000 3.021 -11.073) 11.478======================= Grid point 137 (58/74) =======================q-point: ( 0.46 -0.21 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 171Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.497 ( 1.634 -1.634 3.419) 4.127 0.564 ( 4.086 -4.086 5.963) 8.304 0.959 ( -1.815 1.815 -0.636) 2.644 1.144 ( 6.050 -6.050 -1.939) 8.773 1.175 ( 0.148 -0.148 21.575) 21.576 1.962 ( -2.147 2.147 3.303) 4.486 1.967 ( -2.018 2.018 -0.395) 2.881 2.259 ( -0.602 0.602 16.780) 16.801 2.515 ( -2.838 2.838 -9.461) 10.277 2.604 ( -0.295 0.295 4.188) 4.209 2.640 ( -0.475 0.475 -7.058) 7.090 2.755 ( 2.719 -2.719 -8.738) 9.547 3.075 ( -3.569 3.569 -6.094) 7.913 3.571 ( 2.169 -2.169 5.209) 6.045 3.572 ( 2.297 -2.297 4.743) 5.749 4.335 ( -2.295 2.295 -19.736) 20.001 5.463 ( -0.516 0.516 8.324) 8.355 5.888 ( -0.142 0.142 -2.121) 2.130 8.557 ( -0.479 0.479 1.709) 1.838 8.574 ( 0.243 -0.243 2.366) 2.391 10.044 ( 0.215 -0.215 19.582) 19.584 10.592 ( -2.189 2.189 -2.181) 3.786 10.689 ( 2.171 -2.171 -6.014) 6.753 11.854 ( -1.637 1.637 -9.969) 10.234======================= Grid point 147 (59/74) =======================q-point: (-0.40 -0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.559 ( 0.000 -2.359 3.794) 4.468 0.604 ( 0.000 -5.958 4.365) 7.386 0.953 ( -0.000 1.789 -2.154) 2.800 1.027 ( 0.000 -4.590 -3.305) 5.656 1.563 ( -0.000 0.035 16.695) 16.695 2.018 ( -0.000 0.662 2.456) 2.543 2.020 ( -0.000 0.573 4.129) 4.169 2.356 ( -0.000 3.701 -10.779) 11.396 2.484 ( 0.000 1.485 -7.135) 7.288 2.537 ( 0.000 -2.106 -10.084) 10.301 2.668 ( -0.000 -0.445 21.315) 21.320 2.719 ( -0.000 0.628 6.025) 6.058 2.971 ( -0.000 2.139 -7.773) 8.062 3.621 ( 0.000 -0.985 2.740) 2.912 3.637 ( 0.000 -2.370 2.888) 3.736 3.932 ( 0.000 2.555 -23.575) 23.713 5.615 ( -0.000 0.290 6.785) 6.791 5.839 ( 0.000 0.474 -3.221) 3.256 8.589 ( -0.000 0.314 0.701) 0.768 8.598 ( 0.000 -0.480 0.450) 0.657 10.438 ( -0.000 1.478 15.065) 15.137 10.530 ( 0.000 -0.736 -4.821) 4.877 10.577 ( 0.000 -4.241 2.536) 4.941 11.661 ( -0.000 3.473 -11.768) 12.269======================= Grid point 160 (60/74) =======================q-point: (-0.25 -0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 74Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.589 ( -0.000 0.000 1.834) 1.834 0.589 ( -0.000 0.000 1.834) 1.834 0.901 ( 0.000 -0.000 -4.815) 4.815 0.901 ( 0.000 -0.000 -4.815) 4.815 1.813 ( -0.000 0.000 7.264) 7.264 2.103 ( -0.000 0.000 3.785) 3.785 2.103 ( -0.000 0.000 3.785) 3.785 2.114 ( 0.000 -0.000 -16.514) 16.514 2.359 ( 0.000 -0.000 -5.275) 5.275 2.359 ( 0.000 -0.000 -5.275) 5.275 2.854 ( 0.000 -0.000 -5.274) 5.274 2.856 ( -0.000 0.000 6.343) 6.343 3.113 ( -0.000 0.000 23.774) 23.774 3.429 ( 0.000 -0.000 -29.489) 29.489 3.651 ( -0.000 0.000 0.717) 0.717 3.651 ( -0.000 0.000 0.717) 0.717 5.741 ( -0.000 0.000 5.680) 5.680 5.766 ( 0.000 -0.000 -4.850) 4.850 8.580 ( 0.000 -0.000 -1.488) 1.488 8.580 ( 0.000 -0.000 -1.488) 1.488 10.422 ( 0.000 -0.000 -4.187) 4.187 10.422 ( 0.000 -0.000 -4.187) 4.187 10.910 ( -0.000 0.000 21.809) 21.809 11.479 ( 0.000 -0.000 -11.213) 11.213======================= Grid point 161 (61/74) =======================q-point: ( 0.25 -0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.389 ( 0.000 -0.254 -0.000) 0.254 0.481 ( -0.000 0.164 0.000) 0.164 0.507 ( 0.000 -0.955 -0.000) 0.955 0.737 ( -0.000 8.316 0.000) 8.316 1.392 ( -0.000 5.866 0.000) 5.866 1.395 ( -0.000 14.195 0.000) 14.195 1.842 ( -0.000 5.758 0.000) 5.758 1.876 ( 0.000 -2.656 -0.000) 2.656 2.261 ( -0.000 13.239 0.000) 13.239 2.833 ( 0.000 -3.466 -0.000) 3.466 2.950 ( 0.000 -2.252 -0.000) 2.252 3.075 ( 0.000 -2.523 -0.000) 2.523 3.142 ( -0.000 0.982 0.000) 0.982 3.449 ( 0.000 -1.105 -0.000) 1.105 3.549 ( 0.000 -3.226 -0.000) 3.226 4.832 ( -0.000 0.958 0.000) 0.958 5.057 ( -0.000 2.766 0.000) 2.766 5.943 ( 0.000 -0.838 -0.000) 0.838 8.488 ( -0.000 0.588 0.000) 0.588 8.492 ( -0.000 0.585 0.000) 0.585 9.571 ( -0.000 1.059 0.000) 1.059 10.472 ( -0.000 6.385 0.000) 6.385 10.798 ( -0.000 0.377 0.000) 0.377 12.016 ( -0.000 2.381 0.000) 2.381======================= Grid point 162 (62/74) =======================q-point: ( 0.25 -0.25 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 162Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.412 ( 2.529 -0.301 0.000) 2.547 0.465 ( -0.128 -2.117 -0.000) 2.121 0.490 ( 0.763 -0.825 -0.000) 1.124 0.910 ( 1.230 5.232 0.000) 5.375 1.357 ( 4.104 -8.754 -0.000) 9.669 1.629 ( -2.088 8.695 0.000) 8.942 1.923 ( -1.062 6.388 0.000) 6.476 1.960 ( 0.038 2.021 0.000) 2.022 2.478 ( 1.342 5.085 0.000) 5.259 2.736 ( -3.475 -0.917 -0.000) 3.594 2.869 ( -1.458 -1.918 -0.000) 2.409 3.060 ( 5.185 -5.055 -0.000) 7.242 3.105 ( -5.761 3.442 0.000) 6.711 3.443 ( 1.539 -1.892 -0.000) 2.439 3.490 ( 1.778 -3.330 -0.000) 3.775 4.847 ( -0.600 0.905 0.000) 1.086 5.104 ( -1.622 2.958 0.000) 3.374 5.934 ( 0.195 -0.298 -0.000) 0.356 8.491 ( -0.532 0.556 0.000) 0.770 8.509 ( 0.200 0.319 0.000) 0.377 9.589 ( -0.237 0.738 0.000) 0.775 10.509 ( -7.234 6.609 0.000) 9.798 10.868 ( 4.432 -0.896 0.000) 4.522 12.051 ( -0.326 1.106 0.000) 1.153======================= Grid point 167 (63/74) =======================q-point: (-0.25 -0.25 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 55Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.730 ( 0.000 0.000 -2.911) 2.911 0.730 ( 0.000 0.000 2.911) 2.911 1.212 ( 0.000 0.000 -9.966) 9.966 1.212 ( 0.000 0.000 9.966) 9.966 1.728 ( 0.000 0.000 -11.372) 11.372 1.728 ( 0.000 0.000 11.372) 11.372 2.224 ( 0.000 0.000 -7.141) 7.141 2.224 ( -0.000 -0.000 7.141) 7.141 2.317 ( 0.000 0.000 -2.120) 2.120 2.317 ( 0.000 0.000 2.120) 2.120 2.664 ( 0.000 0.000 -3.829) 3.829 2.664 ( 0.000 0.000 3.829) 3.829 3.193 ( 0.000 0.000 -26.901) 26.901 3.193 ( 0.000 0.000 26.901) 26.901 3.799 ( 0.000 0.000 -0.647) 0.647 3.799 ( 0.000 0.000 0.647) 0.647 5.740 ( 0.000 0.000 -5.489) 5.489 5.740 ( 0.000 0.000 5.489) 5.489 8.613 ( 0.000 0.000 -2.260) 2.260 8.613 ( 0.000 0.000 2.260) 2.260 10.634 ( 0.000 0.000 -4.767) 4.767 10.634 ( 0.000 0.000 4.767) 4.767 11.014 ( 0.000 0.000 -22.088) 22.088 11.014 ( 0.000 0.000 22.088) 22.088======================= Grid point 176 (64/74) =======================q-point: ( 0.40 -0.27 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.437 ( 0.000 -1.551 4.166) 4.445 0.512 ( 0.000 -3.083 4.052) 5.092 0.728 ( -0.000 -0.028 20.683) 20.683 0.895 ( -0.000 5.339 0.776) 5.395 1.294 ( 0.000 -8.559 -2.105) 8.815 1.735 ( -0.000 9.086 7.145) 11.558 1.954 ( -0.000 3.970 0.132) 3.972 1.994 ( -0.000 4.202 6.731) 7.935 2.468 ( -0.000 6.497 0.073) 6.497 2.713 ( 0.000 -2.449 -5.139) 5.693 2.815 ( 0.000 -1.735 -7.463) 7.662 2.929 ( 0.000 -3.998 -5.406) 6.723 3.148 ( -0.000 2.792 -3.227) 4.268 3.470 ( 0.000 -2.482 5.114) 5.684 3.537 ( 0.000 -4.018 4.971) 6.392 4.650 ( 0.000 2.738 -15.775) 16.011 5.267 ( -0.000 1.654 9.922) 10.059 5.919 ( 0.000 -0.097 -1.234) 1.238 8.515 ( -0.000 0.640 1.186) 1.347 8.524 ( -0.000 0.393 2.181) 2.216 9.722 ( -0.000 -0.029 12.695) 12.695 10.605 ( -0.000 5.494 -0.690) 5.537 10.763 ( 0.000 -0.664 -3.165) 3.233 11.992 ( -0.000 1.664 -6.160) 6.381======================= Grid point 177 (65/74) =======================q-point: ( 0.40 -0.27 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.439 ( 1.684 -1.684 2.307) 3.315 0.457 ( 2.328 -2.328 4.365) 5.467 0.728 ( 0.078 -0.078 20.773) 20.773 0.981 ( -1.529 1.529 -0.278) 2.179 1.169 ( 6.584 -6.584 -0.778) 9.344 1.854 ( -4.281 4.281 7.417) 9.574 1.990 ( -2.110 2.110 -1.362) 3.280 2.045 ( -1.224 1.224 4.334) 4.667 2.534 ( 0.443 -0.443 2.479) 2.557 2.683 ( -1.956 1.956 -6.836) 7.375 2.775 ( -0.013 0.013 -5.940) 5.940 2.894 ( 4.053 -4.053 -5.207) 7.743 3.165 ( -4.115 4.115 -2.784) 6.451 3.465 ( 2.025 -2.025 4.849) 5.631 3.471 ( 2.921 -2.921 4.875) 6.390 4.680 ( -1.579 1.579 -14.821) 14.988 5.287 ( -1.128 1.128 9.173) 9.311 5.920 ( -0.030 0.030 -1.090) 1.091 8.525 ( -0.231 0.231 2.131) 2.156 8.526 ( -0.215 0.215 1.261) 1.297 9.723 ( -0.159 0.159 11.952) 11.954 10.629 ( -4.847 4.847 -1.416) 6.999 10.792 ( 2.291 -2.291 -4.011) 5.156 12.009 ( -0.683 0.683 -5.543) 5.627======================= Grid point 189 (66/74) =======================q-point: ( 0.54 -0.29 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.479 ( 0.000 -1.896 4.012) 4.437 0.514 ( 0.000 -4.643 4.439) 6.423 0.978 ( -0.000 2.319 -0.588) 2.392 1.070 ( 0.000 -5.340 -0.296) 5.348 1.177 ( -0.000 -1.165 20.535) 20.568 1.972 ( -0.000 3.940 1.430) 4.192 2.001 ( -0.000 1.282 -0.481) 1.369 2.264 ( -0.000 0.127 17.118) 17.118 2.542 ( -0.000 4.691 -7.179) 8.576 2.614 ( 0.000 -1.003 3.324) 3.472 2.646 ( 0.000 0.297 -7.506) 7.512 2.719 ( 0.000 -3.730 -7.836) 8.678 3.119 ( -0.000 3.068 -6.650) 7.323 3.535 ( 0.000 -1.538 5.468) 5.680 3.557 ( 0.000 -3.254 5.074) 6.027 4.360 ( 0.000 2.444 -19.455) 19.607 5.469 ( -0.000 0.622 8.067) 8.091 5.890 ( 0.000 0.301 -2.048) 2.070 8.562 ( -0.000 0.553 1.829) 1.910 8.571 ( -0.000 -0.243 2.061) 2.076 10.042 ( -0.000 -0.184 19.486) 19.487 10.625 ( -0.000 1.298 -4.613) 4.792 10.654 ( 0.000 -1.390 -5.301) 5.480 11.871 ( 0.000 1.847 -9.272) 9.454======================= Grid point 202 (67/74) =======================q-point: (-0.31 -0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.532 ( -0.000 0.000 3.613) 3.613 0.532 ( -0.000 0.000 3.613) 3.613 0.972 ( 0.000 -0.000 -2.375) 2.375 0.972 ( 0.000 -0.000 -2.375) 2.375 1.564 ( -0.000 0.000 17.049) 17.049 2.025 ( -0.000 0.000 2.424) 2.424 2.025 ( -0.000 0.000 2.424) 2.424 2.405 ( 0.000 -0.000 -12.836) 12.836 2.504 ( 0.000 -0.000 -7.794) 7.794 2.504 ( 0.000 -0.000 -7.794) 7.794 2.660 ( -0.000 0.000 21.849) 21.849 2.726 ( -0.000 0.000 6.633) 6.633 2.998 ( 0.000 -0.000 -8.394) 8.394 3.610 ( -0.000 0.000 3.443) 3.443 3.610 ( -0.000 0.000 3.443) 3.443 3.959 ( 0.000 -0.000 -24.195) 24.195 5.619 ( -0.000 0.000 6.680) 6.680 5.844 ( 0.000 -0.000 -3.126) 3.126 8.592 ( -0.000 0.000 0.399) 0.399 8.592 ( -0.000 0.000 0.399) 0.399 10.465 ( -0.000 0.000 22.658) 22.658 10.520 ( 0.000 -0.000 -5.700) 5.700 10.520 ( 0.000 -0.000 -5.700) 5.700 11.699 ( 0.000 -0.000 -10.727) 10.727======================= Grid point 216 (68/74) =======================q-point: ( 0.33 -0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.381 ( 0.000 -0.374 -0.000) 0.374 0.469 ( 0.000 -2.603 -0.000) 2.603 0.479 ( 0.000 -0.356 -0.000) 0.356 0.886 ( -0.000 5.977 0.000) 5.977 1.317 ( 0.000 -9.429 -0.000) 9.429 1.650 ( -0.000 10.078 0.000) 10.078 1.938 ( -0.000 5.602 0.000) 5.602 1.954 ( -0.000 4.698 0.000) 4.698 2.463 ( -0.000 5.468 0.000) 5.468 2.774 ( 0.000 -1.537 -0.000) 1.537 2.899 ( 0.000 -2.499 -0.000) 2.499 2.988 ( 0.000 -5.280 -0.000) 5.280 3.179 ( -0.000 2.596 0.000) 2.596 3.410 ( 0.000 -2.415 -0.000) 2.415 3.478 ( 0.000 -3.569 -0.000) 3.569 4.854 ( -0.000 1.064 0.000) 1.064 5.121 ( -0.000 3.171 0.000) 3.171 5.932 ( 0.000 -0.227 -0.000) 0.227 8.500 ( -0.000 0.538 0.000) 0.538 8.503 ( -0.000 0.453 0.000) 0.453 9.591 ( -0.000 0.847 0.000) 0.847 10.612 ( -0.000 6.594 0.000) 6.594 10.797 ( 0.000 -0.421 -0.000) 0.421 12.054 ( -0.000 1.200 0.000) 1.200======================= Grid point 219 (69/74) =======================q-point: ( 0.33 -0.33 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.407 ( 1.279 -1.279 -0.000) 1.809 0.410 ( 1.411 -1.411 -0.000) 1.995 0.476 ( 0.582 -0.582 -0.000) 0.824 0.985 ( -1.534 1.534 0.000) 2.169 1.177 ( 6.661 -6.661 -0.000) 9.420 1.766 ( -4.354 4.354 0.000) 6.157 2.005 ( -2.079 2.079 0.000) 2.940 2.014 ( -2.264 2.264 0.000) 3.201 2.509 ( 0.729 -0.729 -0.000) 1.031 2.756 ( -1.794 1.794 0.000) 2.537 2.843 ( 0.367 -0.367 -0.000) 0.520 2.950 ( 4.898 -4.898 -0.000) 6.927 3.188 ( -4.088 4.088 0.000) 5.782 3.412 ( 1.587 -1.587 -0.000) 2.244 3.414 ( 3.113 -3.113 -0.000) 4.402 4.865 ( -0.718 0.718 0.000) 1.015 5.157 ( -1.932 1.932 0.000) 2.732 5.931 ( 0.011 -0.011 -0.000) 0.015 8.502 ( -0.471 0.471 0.000) 0.666 8.512 ( -0.035 0.035 0.000) 0.049 9.601 ( -0.402 0.402 0.000) 0.569 10.643 ( -5.904 5.904 0.000) 8.349 10.834 ( 2.380 -2.380 -0.000) 3.366 12.065 ( -0.347 0.347 0.000) 0.490======================= Grid point 231 (70/74) =======================q-point: ( 0.48 -0.35 0.35)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.409 ( 0.000 -0.980 2.802) 2.969 0.439 ( 0.000 -3.342 2.887) 4.416 0.727 ( -0.000 -0.038 21.018) 21.018 0.984 ( -0.000 3.013 -0.144) 3.017 1.106 ( 0.000 -7.841 -0.870) 7.889 1.899 ( -0.000 6.185 7.030) 9.363 2.021 ( -0.000 2.253 -1.058) 2.489 2.049 ( -0.000 0.840 3.304) 3.409 2.524 ( -0.000 -0.333 2.665) 2.686 2.708 ( -0.000 1.739 -6.247) 6.485 2.785 ( 0.000 -1.032 -6.025) 6.113 2.839 ( 0.000 -4.204 -4.178) 5.927 3.219 ( -0.000 3.635 -3.205) 4.846 3.422 ( 0.000 -1.857 5.329) 5.644 3.453 ( 0.000 -3.782 4.711) 6.041 4.697 ( 0.000 1.611 -14.336) 14.426 5.300 ( -0.000 1.242 8.744) 8.832 5.921 ( 0.000 0.160 -1.051) 1.063 8.526 ( -0.000 0.378 1.488) 1.535 8.529 ( -0.000 0.136 1.821) 1.826 9.725 ( -0.000 0.173 11.751) 11.752 10.702 ( -0.000 3.432 -2.841) 4.455 10.747 ( 0.000 -0.721 -3.649) 3.719 12.016 ( 0.000 0.698 -5.160) 5.207======================= Grid point 244 (71/74) =======================q-point: (-0.38 -0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 74Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.458 ( -0.000 0.000 3.622) 3.622 0.458 ( -0.000 0.000 3.622) 3.622 1.002 ( 0.000 -0.000 -0.963) 0.963 1.002 ( 0.000 -0.000 -0.963) 0.963 1.170 ( -0.000 0.000 22.098) 22.098 2.015 ( 0.000 -0.000 -1.003) 1.003 2.015 ( 0.000 -0.000 -1.003) 1.003 2.263 ( -0.000 0.000 17.856) 17.856 2.603 ( -0.000 0.000 5.653) 5.653 2.619 ( 0.000 -0.000 -8.735) 8.735 2.650 ( 0.000 -0.000 -6.920) 6.920 2.650 ( 0.000 -0.000 -6.920) 6.920 3.157 ( 0.000 -0.000 -7.214) 7.214 3.518 ( -0.000 0.000 5.669) 5.669 3.518 ( -0.000 0.000 5.669) 5.669 4.386 ( 0.000 -0.000 -19.095) 19.095 5.476 ( -0.000 0.000 7.804) 7.804 5.894 ( 0.000 -0.000 -1.961) 1.961 8.568 ( -0.000 0.000 1.848) 1.848 8.568 ( -0.000 0.000 1.848) 1.848 10.041 ( -0.000 0.000 19.487) 19.487 10.639 ( 0.000 -0.000 -5.923) 5.923 10.639 ( 0.000 -0.000 -5.923) 5.923 11.891 ( 0.000 -0.000 -8.464) 8.464======================= Grid point 275 (72/74) =======================q-point: ( 0.42 -0.42 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.376 ( 0.000 -0.056 -0.000) 0.056 0.409 ( 0.000 -2.716 -0.000) 2.716 0.469 ( 0.000 -0.502 -0.000) 0.502 0.985 ( -0.000 3.354 0.000) 3.354 1.115 ( 0.000 -8.257 -0.000) 8.257 1.811 ( -0.000 5.249 0.000) 5.249 2.031 ( -0.000 2.968 0.000) 2.968 2.032 ( -0.000 2.704 0.000) 2.704 2.496 ( 0.000 -0.972 -0.000) 0.972 2.778 ( -0.000 1.166 0.000) 1.166 2.853 ( 0.000 -1.747 -0.000) 1.747 2.881 ( 0.000 -4.255 -0.000) 4.255 3.246 ( -0.000 3.556 0.000) 3.556 3.360 ( 0.000 -1.968 -0.000) 1.968 3.402 ( 0.000 -3.588 -0.000) 3.588 4.873 ( -0.000 0.726 0.000) 0.726 5.178 ( -0.000 2.026 0.000) 2.026 5.931 ( -0.000 0.103 0.000) 0.103 8.510 ( -0.000 0.322 0.000) 0.322 8.510 ( -0.000 0.241 0.000) 0.241 9.605 ( -0.000 0.459 0.000) 0.459 10.731 ( -0.000 4.345 0.000) 4.345 10.785 ( 0.000 -0.577 -0.000) 0.577 12.068 ( -0.000 0.269 0.000) 0.269======================= Grid point 289 (73/74) =======================q-point: ( 0.56 -0.44 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.399 ( -0.000 0.000 2.180) 2.180 0.399 ( -0.000 0.000 2.180) 2.180 0.727 ( -0.000 0.000 21.265) 21.265 1.016 ( 0.000 -0.000 -0.483) 0.483 1.016 ( 0.000 -0.000 -0.483) 0.483 1.975 ( -0.000 0.000 10.621) 10.621 2.045 ( 0.000 -0.000 -1.524) 1.524 2.045 ( 0.000 -0.000 -1.524) 1.524 2.512 ( -0.000 0.000 3.295) 3.295 2.749 ( 0.000 -0.000 -4.407) 4.407 2.774 ( 0.000 -0.000 -5.282) 5.282 2.774 ( 0.000 -0.000 -5.282) 5.282 3.270 ( 0.000 -0.000 -4.020) 4.020 3.401 ( -0.000 0.000 5.472) 5.472 3.401 ( -0.000 0.000 5.472) 5.472 4.714 ( 0.000 -0.000 -13.803) 13.803 5.313 ( -0.000 0.000 8.317) 8.317 5.923 ( 0.000 -0.000 -0.996) 0.996 8.530 ( -0.000 0.000 1.617) 1.617 8.530 ( -0.000 0.000 1.617) 1.617 9.727 ( -0.000 0.000 11.519) 11.519 10.739 ( 0.000 -0.000 -3.826) 3.826 10.739 ( 0.000 -0.000 -3.826) 3.826 12.023 ( 0.000 -0.000 -4.674) 4.674======================= Grid point 333 (74/74) =======================q-point: (-0.50 0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 Number of triplets: 50Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.377 ( -0.000 0.000 0.000) 0.000 0.377 ( -0.000 0.000 0.000) 0.000 0.463 ( -0.000 0.000 0.000) 0.000 1.021 ( -0.000 0.000 0.000) 0.000 1.021 ( -0.000 0.000 0.000) 0.000 1.867 ( -0.000 0.000 0.000) 0.000 2.062 ( -0.000 0.000 0.000) 0.000 2.062 ( -0.000 0.000 0.000) 0.000 2.479 ( -0.000 0.000 0.000) 0.000 2.793 ( 0.000 -0.000 -0.000) 0.000 2.833 ( -0.000 0.000 0.000) 0.000 2.833 ( -0.000 0.000 0.000) 0.000 3.310 ( 0.000 -0.000 -0.000) 0.000 3.338 ( -0.000 0.000 0.000) 0.000 3.338 ( -0.000 0.000 0.000) 0.000 4.881 ( -0.000 0.000 0.000) 0.000 5.200 ( -0.000 0.000 0.000) 0.000 5.933 ( -0.000 0.000 0.000) 0.000 8.513 ( -0.000 0.000 0.000) 0.000 8.513 ( -0.000 0.000 0.000) 0.000 9.610 ( -0.000 0.000 0.000) 0.000 10.778 ( -0.000 0.000 0.000) 0.000 10.778 ( -0.000 0.000 0.000) 0.000 12.070 ( -0.000 0.000 0.000) 0.000=================== 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 3/13824 10.0 10.340 10.340 28.084 0.000 -0.000 -0.000 3/13824 20.0 4.548 4.548 17.762 0.000 -0.000 -0.000 3/13824 30.0 2.784 2.784 12.022 0.000 -0.000 -0.000 3/13824 40.0 2.011 2.011 9.715 0.000 -0.000 -0.000 3/13824 50.0 1.583 1.583 8.525 0.000 -0.000 -0.000 3/13824 60.0 1.310 1.310 7.713 0.000 -0.000 -0.000 3/13824 70.0 1.121 1.121 7.057 0.000 -0.000 -0.000 3/13824 80.0 0.981 0.981 6.495 0.000 -0.000 -0.000 3/13824 90.0 0.874 0.874 6.006 0.000 -0.000 -0.000 3/13824 100.0 0.789 0.789 5.579 0.000 -0.000 -0.000 3/13824 110.0 0.720 0.720 5.204 0.000 -0.000 -0.000 3/13824 120.0 0.663 0.663 4.874 0.000 -0.000 -0.000 3/13824 130.0 0.614 0.614 4.581 0.000 -0.000 -0.000 3/13824 140.0 0.572 0.572 4.321 0.000 -0.000 -0.000 3/13824 150.0 0.536 0.536 4.088 0.000 -0.000 -0.000 3/13824 160.0 0.504 0.504 3.877 0.000 -0.000 -0.000 3/13824 170.0 0.476 0.476 3.687 0.000 -0.000 -0.000 3/13824 180.0 0.451 0.451 3.514 0.000 -0.000 -0.000 3/13824 190.0 0.429 0.429 3.356 0.000 -0.000 -0.000 3/13824 200.0 0.408 0.408 3.212 0.000 -0.000 -0.000 3/13824 210.0 0.390 0.390 3.078 0.000 -0.000 -0.000 3/13824 220.0 0.373 0.373 2.955 0.000 -0.000 -0.000 3/13824 230.0 0.357 0.357 2.842 0.000 -0.000 -0.000 3/13824 240.0 0.343 0.343 2.736 0.000 -0.000 -0.000 3/13824 250.0 0.330 0.330 2.638 0.000 -0.000 -0.000 3/13824 260.0 0.318 0.318 2.546 0.000 -0.000 -0.000 3/13824 270.0 0.306 0.306 2.460 0.000 -0.000 -0.000 3/13824 280.0 0.296 0.296 2.380 0.000 -0.000 -0.000 3/13824 290.0 0.286 0.286 2.305 0.000 -0.000 -0.000 3/13824 300.0 0.277 0.277 2.234 0.000 -0.000 -0.000 3/13824 310.0 0.268 0.268 2.167 0.000 -0.000 -0.000 3/13824 320.0 0.260 0.260 2.104 0.000 -0.000 -0.000 3/13824 330.0 0.252 0.252 2.045 0.000 -0.000 -0.000 3/13824 340.0 0.245 0.245 1.989 0.000 -0.000 -0.000 3/13824 350.0 0.238 0.238 1.935 0.000 -0.000 -0.000 3/13824 360.0 0.232 0.232 1.885 0.000 -0.000 -0.000 3/13824 370.0 0.226 0.226 1.837 0.000 -0.000 -0.000 3/13824 380.0 0.220 0.220 1.791 0.000 -0.000 -0.000 3/13824 390.0 0.214 0.214 1.748 0.000 -0.000 -0.000 3/13824 400.0 0.209 0.209 1.706 0.000 -0.000 -0.000 3/13824 410.0 0.204 0.204 1.666 0.000 -0.000 -0.000 3/13824 420.0 0.199 0.199 1.629 0.000 -0.000 -0.000 3/13824 430.0 0.195 0.195 1.592 0.000 -0.000 -0.000 3/13824 440.0 0.190 0.190 1.558 0.000 -0.000 -0.000 3/13824 450.0 0.186 0.186 1.524 0.000 -0.000 -0.000 3/13824 460.0 0.182 0.182 1.493 0.000 -0.000 -0.000 3/13824 470.0 0.178 0.178 1.462 0.000 -0.000 -0.000 3/13824 480.0 0.175 0.175 1.433 0.000 -0.000 -0.000 3/13824 490.0 0.171 0.171 1.405 0.000 -0.000 -0.000 3/13824 500.0 0.168 0.168 1.377 0.000 -0.000 -0.000 3/13824 510.0 0.165 0.165 1.351 0.000 -0.000 -0.000 3/13824 520.0 0.161 0.161 1.326 0.000 -0.000 -0.000 3/13824 530.0 0.158 0.158 1.302 0.000 -0.000 -0.000 3/13824 540.0 0.156 0.156 1.279 0.000 -0.000 -0.000 3/13824 550.0 0.153 0.153 1.256 0.000 -0.000 -0.000 3/13824 560.0 0.150 0.150 1.234 0.000 -0.000 -0.000 3/13824 570.0 0.147 0.147 1.213 0.000 -0.000 -0.000 3/13824 580.0 0.145 0.145 1.193 0.000 -0.000 -0.000 3/13824 590.0 0.143 0.143 1.173 0.000 -0.000 -0.000 3/13824 600.0 0.140 0.140 1.154 0.000 -0.000 -0.000 3/13824 610.0 0.138 0.138 1.136 0.000 -0.000 -0.000 3/13824 620.0 0.136 0.136 1.118 0.000 -0.000 -0.000 3/13824 630.0 0.134 0.134 1.100 0.000 -0.000 -0.000 3/13824 640.0 0.132 0.132 1.084 0.000 -0.000 -0.000 3/13824 650.0 0.129 0.129 1.067 0.000 -0.000 -0.000 3/13824 660.0 0.128 0.128 1.052 0.000 -0.000 -0.000 3/13824 670.0 0.126 0.126 1.036 0.000 -0.000 -0.000 3/13824 680.0 0.124 0.124 1.021 0.000 -0.000 -0.000 3/13824 690.0 0.122 0.122 1.007 0.000 -0.000 -0.000 3/13824 700.0 0.120 0.120 0.993 0.000 -0.000 -0.000 3/13824 710.0 0.119 0.119 0.979 0.000 -0.000 -0.000 3/13824 720.0 0.117 0.117 0.966 0.000 -0.000 -0.000 3/13824 730.0 0.115 0.115 0.953 0.000 -0.000 -0.000 3/13824 740.0 0.114 0.114 0.940 0.000 -0.000 -0.000 3/13824 750.0 0.112 0.112 0.928 0.000 -0.000 -0.000 3/13824 760.0 0.111 0.111 0.916 0.000 -0.000 -0.000 3/13824 770.0 0.109 0.109 0.904 0.000 -0.000 -0.000 3/13824 780.0 0.108 0.108 0.893 0.000 -0.000 -0.000 3/13824 790.0 0.107 0.107 0.881 0.000 -0.000 -0.000 3/13824 800.0 0.105 0.105 0.871 0.000 -0.000 -0.000 3/13824 810.0 0.104 0.104 0.860 0.000 -0.000 -0.000 3/13824 820.0 0.103 0.103 0.850 0.000 -0.000 -0.000 3/13824 830.0 0.102 0.102 0.840 0.000 -0.000 -0.000 3/13824 840.0 0.100 0.100 0.830 0.000 -0.000 -0.000 3/13824 850.0 0.099 0.099 0.820 0.000 -0.000 -0.000 3/13824 860.0 0.098 0.098 0.811 0.000 -0.000 -0.000 3/13824 870.0 0.097 0.097 0.802 0.000 -0.000 -0.000 3/13824 880.0 0.096 0.096 0.793 0.000 -0.000 -0.000 3/13824 890.0 0.095 0.095 0.784 0.000 -0.000 -0.000 3/13824 900.0 0.094 0.094 0.775 0.000 -0.000 -0.000 3/13824 910.0 0.093 0.093 0.767 0.000 -0.000 -0.000 3/13824 920.0 0.092 0.092 0.759 0.000 -0.000 -0.000 3/13824 930.0 0.091 0.091 0.751 0.000 -0.000 -0.000 3/13824 940.0 0.090 0.090 0.743 0.000 -0.000 -0.000 3/13824 950.0 0.089 0.089 0.735 0.000 -0.000 -0.000 3/13824 960.0 0.088 0.088 0.727 0.000 -0.000 -0.000 3/13824 970.0 0.087 0.087 0.720 0.000 -0.000 -0.000 3/13824 980.0 0.086 0.086 0.713 0.000 -0.000 -0.000 3/13824 990.0 0.085 0.085 0.706 0.000 -0.000 -0.000 3/13824 1000.0 0.084 0.084 0.699 0.000 -0.000 -0.000 3/13824Thermal conductivity related properties were written into "kappa-m2648.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 23:24:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|