# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/2103b673-410b-45ce-9f85-626aa6c19731/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 CsICl2 / R-3m (166) / materials id 22990](https://mdr.nims.go.jp/datasets/5ef2fb89-fad0-408d-ab0a-9ce9c108ae90) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 05:15:33]-------------------------Compiled with OpenMP support (max 32 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: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3m (166)Number of symmetry operations in supercell: 288------------------------------ primitive cell ------------------------------Lattice vectors: a 3.108178335413184 1.794507598640162 4.112848859999995 b -3.108178335413178 1.794507598640162 4.112848859999995 c 0.000000000000003 -3.589015197280329 4.112848859999995Atomic positions (fractional): *1 Cl 0.70585317967789 0.70585317967790 0.70585317967789 35.453 2 Cl 0.29414682032210 0.29414682032211 0.29414682032211 35.453 *3 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 *4 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.216356670826364 0.000000000000000 0.000000000000000 b -3.108178335413182 5.383522795920491 0.000000000000000 c 0.000000000000000 0.000000000000000 12.338546579999999Atomic positions (fractional): *1 Cl 0.33333333333333 0.66666666666667 0.37251984634456 35.453 > 1 2 Cl 0.33333333333333 0.66666666666667 0.96081348698877 35.453 > 2 3 Cl 0.00000000000000 0.00000000000000 0.70585317967789 35.453 > 1 4 Cl 0.00000000000000 0.00000000000000 0.29414682032211 35.453 > 2 5 Cl 0.66666666666667 0.33333333333333 0.03918651301123 35.453 > 1 6 Cl 0.66666666666667 0.33333333333333 0.62748015365544 35.453 > 2 *7 I 0.33333333333333 0.66666666666667 0.16666666666667 126.904 > 3 8 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 3 9 I 0.66666666666667 0.33333333333333 0.83333333333333 126.904 > 3 *10 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 4 11 Cs 0.66666666666667 0.33333333333333 0.33333333333333 132.905 > 4 12 Cs 0.33333333333333 0.66666666666667 0.66666666666667 132.905 > 4-------------------------------- super cell --------------------------------Lattice vectors: a 12.432713341652727 0.000000000000000 0.000000000000000 b -6.216356670826364 10.767045591840983 0.000000000000000 c 0.000000000000000 0.000000000000000 24.677093159999998Atomic positions (fractional): *1 Cl 0.16666666666667 0.33333333333333 0.18625992317228 35.453 > 1 2 Cl 0.66666666666667 0.33333333333333 0.18625992317228 35.453 > 1 3 Cl 0.16666666666667 0.83333333333333 0.18625992317228 35.453 > 1 4 Cl 0.66666666666667 0.83333333333333 0.18625992317228 35.453 > 1 5 Cl 0.16666666666667 0.33333333333333 0.68625992317228 35.453 > 1 6 Cl 0.66666666666667 0.33333333333333 0.68625992317228 35.453 > 1 7 Cl 0.16666666666667 0.83333333333333 0.68625992317228 35.453 > 1 8 Cl 0.66666666666667 0.83333333333333 0.68625992317228 35.453 > 1 9 Cl 0.16666666666667 0.33333333333333 0.48040674349439 35.453 > 2 10 Cl 0.66666666666667 0.33333333333333 0.48040674349439 35.453 > 2 11 Cl 0.16666666666667 0.83333333333333 0.48040674349439 35.453 > 2 12 Cl 0.66666666666667 0.83333333333333 0.48040674349439 35.453 > 2 13 Cl 0.16666666666667 0.33333333333333 0.98040674349439 35.453 > 2 14 Cl 0.66666666666667 0.33333333333333 0.98040674349439 35.453 > 2 15 Cl 0.16666666666667 0.83333333333333 0.98040674349439 35.453 > 2 16 Cl 0.66666666666667 0.83333333333333 0.98040674349439 35.453 > 2 17 Cl 0.00000000000000 0.00000000000000 0.35292658983895 35.453 > 1 18 Cl 0.50000000000000 0.00000000000000 0.35292658983895 35.453 > 1 19 Cl 0.00000000000000 0.50000000000000 0.35292658983895 35.453 > 1 20 Cl 0.50000000000000 0.50000000000000 0.35292658983895 35.453 > 1 21 Cl 0.00000000000000 0.00000000000000 0.85292658983895 35.453 > 1 22 Cl 0.50000000000000 0.00000000000000 0.85292658983895 35.453 > 1 23 Cl 0.00000000000000 0.50000000000000 0.85292658983895 35.453 > 1 24 Cl 0.50000000000000 0.50000000000000 0.85292658983895 35.453 > 1 25 Cl 0.00000000000000 0.00000000000000 0.14707341016105 35.453 > 2 26 Cl 0.50000000000000 0.00000000000000 0.14707341016105 35.453 > 2 27 Cl 0.00000000000000 0.50000000000000 0.14707341016105 35.453 > 2 28 Cl 0.50000000000000 0.50000000000000 0.14707341016105 35.453 > 2 29 Cl 0.00000000000000 0.00000000000000 0.64707341016105 35.453 > 2 30 Cl 0.50000000000000 0.00000000000000 0.64707341016105 35.453 > 2 31 Cl 0.00000000000000 0.50000000000000 0.64707341016105 35.453 > 2 32 Cl 0.50000000000000 0.50000000000000 0.64707341016105 35.453 > 2 33 Cl 0.33333333333333 0.16666666666667 0.01959325650561 35.453 > 1 34 Cl 0.83333333333333 0.16666666666667 0.01959325650561 35.453 > 1 35 Cl 0.33333333333333 0.66666666666667 0.01959325650561 35.453 > 1 36 Cl 0.83333333333333 0.66666666666667 0.01959325650561 35.453 > 1 37 Cl 0.33333333333333 0.16666666666667 0.51959325650561 35.453 > 1 38 Cl 0.83333333333333 0.16666666666667 0.51959325650561 35.453 > 1 39 Cl 0.33333333333333 0.66666666666667 0.51959325650561 35.453 > 1 40 Cl 0.83333333333333 0.66666666666667 0.51959325650561 35.453 > 1 41 Cl 0.33333333333333 0.16666666666667 0.31374007682772 35.453 > 2 42 Cl 0.83333333333333 0.16666666666667 0.31374007682772 35.453 > 2 43 Cl 0.33333333333333 0.66666666666667 0.31374007682772 35.453 > 2 44 Cl 0.83333333333333 0.66666666666667 0.31374007682772 35.453 > 2 45 Cl 0.33333333333333 0.16666666666667 0.81374007682772 35.453 > 2 46 Cl 0.83333333333333 0.16666666666667 0.81374007682772 35.453 > 2 47 Cl 0.33333333333333 0.66666666666667 0.81374007682772 35.453 > 2 48 Cl 0.83333333333333 0.66666666666667 0.81374007682772 35.453 > 2 *49 I 0.16666666666667 0.33333333333333 0.08333333333333 126.904 > 3 50 I 0.66666666666667 0.33333333333333 0.08333333333333 126.904 > 3 51 I 0.16666666666667 0.83333333333333 0.08333333333333 126.904 > 3 52 I 0.66666666666667 0.83333333333333 0.08333333333333 126.904 > 3 53 I 0.16666666666667 0.33333333333333 0.58333333333333 126.904 > 3 54 I 0.66666666666667 0.33333333333333 0.58333333333333 126.904 > 3 55 I 0.16666666666667 0.83333333333333 0.58333333333333 126.904 > 3 56 I 0.66666666666667 0.83333333333333 0.58333333333333 126.904 > 3 57 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 3 58 I 0.50000000000000 0.00000000000000 0.25000000000000 126.904 > 3 59 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 3 60 I 0.50000000000000 0.50000000000000 0.25000000000000 126.904 > 3 61 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 3 62 I 0.50000000000000 0.00000000000000 0.75000000000000 126.904 > 3 63 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 3 64 I 0.50000000000000 0.50000000000000 0.75000000000000 126.904 > 3 65 I 0.33333333333333 0.16666666666667 0.41666666666667 126.904 > 3 66 I 0.83333333333333 0.16666666666667 0.41666666666667 126.904 > 3 67 I 0.33333333333333 0.66666666666667 0.41666666666667 126.904 > 3 68 I 0.83333333333333 0.66666666666667 0.41666666666667 126.904 > 3 69 I 0.33333333333333 0.16666666666667 0.91666666666667 126.904 > 3 70 I 0.83333333333333 0.16666666666667 0.91666666666667 126.904 > 3 71 I 0.33333333333333 0.66666666666667 0.91666666666667 126.904 > 3 72 I 0.83333333333333 0.66666666666667 0.91666666666667 126.904 > 3 *73 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 4 74 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 4 75 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 4 76 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 4 77 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 4 78 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 4 79 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 4 80 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 4 81 Cs 0.33333333333333 0.16666666666667 0.16666666666667 132.905 > 4 82 Cs 0.83333333333333 0.16666666666667 0.16666666666667 132.905 > 4 83 Cs 0.33333333333333 0.66666666666667 0.16666666666667 132.905 > 4 84 Cs 0.83333333333333 0.66666666666667 0.16666666666667 132.905 > 4 85 Cs 0.33333333333333 0.16666666666667 0.66666666666667 132.905 > 4 86 Cs 0.83333333333333 0.16666666666667 0.66666666666667 132.905 > 4 87 Cs 0.33333333333333 0.66666666666667 0.66666666666667 132.905 > 4 88 Cs 0.83333333333333 0.66666666666667 0.66666666666667 132.905 > 4 89 Cs 0.16666666666667 0.33333333333333 0.33333333333333 132.905 > 4 90 Cs 0.66666666666667 0.33333333333333 0.33333333333333 132.905 > 4 91 Cs 0.16666666666667 0.83333333333333 0.33333333333333 132.905 > 4 92 Cs 0.66666666666667 0.83333333333333 0.33333333333333 132.905 > 4 93 Cs 0.16666666666667 0.33333333333333 0.83333333333333 132.905 > 4 94 Cs 0.66666666666667 0.33333333333333 0.83333333333333 132.905 > 4 95 Cs 0.16666666666667 0.83333333333333 0.83333333333333 132.905 > 4 96 Cs 0.66666666666667 0.83333333333333 0.83333333333333 132.905 > 4----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.9248125 0.0000000 0.0000000 0.0000000 2.9248125 0.0000000 0.0000000 0.0000000 4.7442367-------------------------- Born effective charges -------------------------- 1 Cl -0.6253718 -0.0000000 0.0000000 0.0000000 -0.6253718 0.0000000 0.0000000 0.0000000 -2.5849389 2 Cl -0.6253718 -0.0000000 0.0000000 0.0000000 -0.6253718 0.0000000 0.0000000 0.0000000 -2.5849389 3 I -0.2390525 -0.0000000 0.0000000 0.0000000 -0.2390525 0.0000000 0.0000000 0.0000000 3.7892557 4 Cs 1.4897961 0.0000000 0.0000000 0.0000000 1.4897961 0.0000000 0.0000000 0.0000000 1.3806221----------------------------------------------------------------------------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: 288/288Permutation basis: 2280/2280Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 215Number of blocks in projector: 194Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 99Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 66Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 50Use standard eigh solver.Tree of FC basis block matrices:- (215, 209), data: False|-- (50, 50), data: True|-- (66, 63), data: True|-- (99, 96), data: True-----Solver_atoms: 1 -- 96 / 96Time (Solver_compr_matrix_reshape): 0.005Solver_block: 80 / 80 - Time: 0.076Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.081--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 288/288Permutation basis: 2280/2280Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 215Number of blocks in projector: 194Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 99Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 66Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 50Use standard eigh solver.Tree of FC basis block matrices:- (215, 209), data: False|-- (50, 50), data: True|-- (66, 63), data: True|-- (99, 96), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 05:15:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:15:37]-------------------------Compiled with OpenMP support (max 32 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: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3m (166)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.108178335413184 1.794507598640162 4.112848859999995 b -3.108178335413178 1.794507598640162 4.112848859999995 c 0.000000000000003 -3.589015197280329 4.112848859999995Atomic positions (fractional): 1 Cl 0.70585317967789 0.70585317967790 0.70585317967789 35.453 2 Cl 0.29414682032210 0.29414682032211 0.29414682032211 35.453 3 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 4 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905-------------------------------- supercell ---------------------------------Lattice vectors: a 12.432713341652727 0.000000000000000 0.000000000000000 b -6.216356670826364 10.767045591840983 0.000000000000000 c 0.000000000000000 0.000000000000000 24.677093159999998Atomic positions (fractional): 1 Cl 0.16666666666667 0.33333333333333 0.18625992317228 35.453 > 1 2 Cl 0.66666666666667 0.33333333333333 0.18625992317228 35.453 > 1 3 Cl 0.16666666666667 0.83333333333333 0.18625992317228 35.453 > 1 4 Cl 0.66666666666667 0.83333333333333 0.18625992317228 35.453 > 1 5 Cl 0.16666666666667 0.33333333333333 0.68625992317228 35.453 > 1 6 Cl 0.66666666666667 0.33333333333333 0.68625992317228 35.453 > 1 7 Cl 0.16666666666667 0.83333333333333 0.68625992317228 35.453 > 1 8 Cl 0.66666666666667 0.83333333333333 0.68625992317228 35.453 > 1 9 Cl 0.16666666666667 0.33333333333333 0.48040674349439 35.453 > 9 10 Cl 0.66666666666667 0.33333333333333 0.48040674349439 35.453 > 9 11 Cl 0.16666666666667 0.83333333333333 0.48040674349439 35.453 > 9 12 Cl 0.66666666666667 0.83333333333333 0.48040674349439 35.453 > 9 13 Cl 0.16666666666667 0.33333333333333 0.98040674349439 35.453 > 9 14 Cl 0.66666666666667 0.33333333333333 0.98040674349439 35.453 > 9 15 Cl 0.16666666666667 0.83333333333333 0.98040674349439 35.453 > 9 16 Cl 0.66666666666667 0.83333333333333 0.98040674349439 35.453 > 9 17 Cl 0.00000000000000 0.00000000000000 0.35292658983895 35.453 > 1 18 Cl 0.50000000000000 0.00000000000000 0.35292658983895 35.453 > 1 19 Cl 0.00000000000000 0.50000000000000 0.35292658983895 35.453 > 1 20 Cl 0.50000000000000 0.50000000000000 0.35292658983895 35.453 > 1 21 Cl 0.00000000000000 0.00000000000000 0.85292658983895 35.453 > 1 22 Cl 0.50000000000000 0.00000000000000 0.85292658983895 35.453 > 1 23 Cl 0.00000000000000 0.50000000000000 0.85292658983895 35.453 > 1 24 Cl 0.50000000000000 0.50000000000000 0.85292658983895 35.453 > 1 25 Cl 0.00000000000000 0.00000000000000 0.14707341016105 35.453 > 9 26 Cl 0.50000000000000 0.00000000000000 0.14707341016105 35.453 > 9 27 Cl 0.00000000000000 0.50000000000000 0.14707341016105 35.453 > 9 28 Cl 0.50000000000000 0.50000000000000 0.14707341016105 35.453 > 9 29 Cl 0.00000000000000 0.00000000000000 0.64707341016105 35.453 > 9 30 Cl 0.50000000000000 0.00000000000000 0.64707341016105 35.453 > 9 31 Cl 0.00000000000000 0.50000000000000 0.64707341016105 35.453 > 9 32 Cl 0.50000000000000 0.50000000000000 0.64707341016105 35.453 > 9 33 Cl 0.33333333333333 0.16666666666667 0.01959325650561 35.453 > 1 34 Cl 0.83333333333333 0.16666666666667 0.01959325650561 35.453 > 1 35 Cl 0.33333333333333 0.66666666666667 0.01959325650561 35.453 > 1 36 Cl 0.83333333333333 0.66666666666667 0.01959325650561 35.453 > 1 37 Cl 0.33333333333333 0.16666666666667 0.51959325650561 35.453 > 1 38 Cl 0.83333333333333 0.16666666666667 0.51959325650561 35.453 > 1 39 Cl 0.33333333333333 0.66666666666667 0.51959325650561 35.453 > 1 40 Cl 0.83333333333333 0.66666666666667 0.51959325650561 35.453 > 1 41 Cl 0.33333333333333 0.16666666666667 0.31374007682772 35.453 > 9 42 Cl 0.83333333333333 0.16666666666667 0.31374007682772 35.453 > 9 43 Cl 0.33333333333333 0.66666666666667 0.31374007682772 35.453 > 9 44 Cl 0.83333333333333 0.66666666666667 0.31374007682772 35.453 > 9 45 Cl 0.33333333333333 0.16666666666667 0.81374007682772 35.453 > 9 46 Cl 0.83333333333333 0.16666666666667 0.81374007682772 35.453 > 9 47 Cl 0.33333333333333 0.66666666666667 0.81374007682772 35.453 > 9 48 Cl 0.83333333333333 0.66666666666667 0.81374007682772 35.453 > 9 49 I 0.16666666666667 0.33333333333333 0.08333333333333 126.904 > 49 50 I 0.66666666666667 0.33333333333333 0.08333333333333 126.904 > 49 51 I 0.16666666666667 0.83333333333333 0.08333333333333 126.904 > 49 52 I 0.66666666666667 0.83333333333333 0.08333333333333 126.904 > 49 53 I 0.16666666666667 0.33333333333333 0.58333333333333 126.904 > 49 54 I 0.66666666666667 0.33333333333333 0.58333333333333 126.904 > 49 55 I 0.16666666666667 0.83333333333333 0.58333333333333 126.904 > 49 56 I 0.66666666666667 0.83333333333333 0.58333333333333 126.904 > 49 57 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 49 58 I 0.50000000000000 0.00000000000000 0.25000000000000 126.904 > 49 59 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 49 60 I 0.50000000000000 0.50000000000000 0.25000000000000 126.904 > 49 61 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 49 62 I 0.50000000000000 0.00000000000000 0.75000000000000 126.904 > 49 63 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 49 64 I 0.50000000000000 0.50000000000000 0.75000000000000 126.904 > 49 65 I 0.33333333333333 0.16666666666667 0.41666666666667 126.904 > 49 66 I 0.83333333333333 0.16666666666667 0.41666666666667 126.904 > 49 67 I 0.33333333333333 0.66666666666667 0.41666666666667 126.904 > 49 68 I 0.83333333333333 0.66666666666667 0.41666666666667 126.904 > 49 69 I 0.33333333333333 0.16666666666667 0.91666666666667 126.904 > 49 70 I 0.83333333333333 0.16666666666667 0.91666666666667 126.904 > 49 71 I 0.33333333333333 0.66666666666667 0.91666666666667 126.904 > 49 72 I 0.83333333333333 0.66666666666667 0.91666666666667 126.904 > 49 73 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 73 74 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 73 75 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 73 76 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 73 77 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 73 78 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 73 79 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 73 80 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 73 81 Cs 0.33333333333333 0.16666666666667 0.16666666666667 132.905 > 73 82 Cs 0.83333333333333 0.16666666666667 0.16666666666667 132.905 > 73 83 Cs 0.33333333333333 0.66666666666667 0.16666666666667 132.905 > 73 84 Cs 0.83333333333333 0.66666666666667 0.16666666666667 132.905 > 73 85 Cs 0.33333333333333 0.16666666666667 0.66666666666667 132.905 > 73 86 Cs 0.83333333333333 0.16666666666667 0.66666666666667 132.905 > 73 87 Cs 0.33333333333333 0.66666666666667 0.66666666666667 132.905 > 73 88 Cs 0.83333333333333 0.66666666666667 0.66666666666667 132.905 > 73 89 Cs 0.16666666666667 0.33333333333333 0.33333333333333 132.905 > 73 90 Cs 0.66666666666667 0.33333333333333 0.33333333333333 132.905 > 73 91 Cs 0.16666666666667 0.83333333333333 0.33333333333333 132.905 > 73 92 Cs 0.66666666666667 0.83333333333333 0.33333333333333 132.905 > 73 93 Cs 0.16666666666667 0.33333333333333 0.83333333333333 132.905 > 73 94 Cs 0.66666666666667 0.33333333333333 0.83333333333333 132.905 > 73 95 Cs 0.16666666666667 0.83333333333333 0.83333333333333 132.905 > 73 96 Cs 0.66666666666667 0.83333333333333 0.83333333333333 132.905 > 73----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.9248125 0.0000000 0.0000000 0.0000000 2.9248125 0.0000000 0.0000000 0.0000000 4.7442367-------------------------- Born effective charges -------------------------- 1 Cl -0.6253718 -0.0000000 0.0000000 0.0000000 -0.6253718 0.0000000 0.0000000 0.0000000 -2.5849389 2 Cl -0.6253718 -0.0000000 0.0000000 0.0000000 -0.6253718 0.0000000 0.0000000 0.0000000 -2.5849389 3 I -0.2390525 -0.0000000 0.0000000 0.0000000 -0.2390525 0.0000000 0.0000000 0.0000000 3.7892557 4 Cs 1.4897961 0.0000000 0.0000000 0.0000000 1.4897961 0.0000000 0.0000000 0.0000000 1.3806221----------------------------------------------------------------------------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[ 49, 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[ 73, 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: -0.00000004 (zzz) -0.00000004 (zzz) -0.00000004 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:15:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:15:42]-------------------------Compiled with OpenMP support (max 32 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: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3m (166)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.108178335413184 1.794507598640162 4.112848859999995 b -3.108178335413178 1.794507598640162 4.112848859999995 c 0.000000000000003 -3.589015197280329 4.112848859999995Atomic positions (fractional): 1 Cl 0.70585317967789 0.70585317967790 0.70585317967789 35.453 2 Cl 0.29414682032210 0.29414682032211 0.29414682032211 35.453 3 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 4 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905-------------------------------- supercell ---------------------------------Lattice vectors: a 12.432713341652727 0.000000000000000 0.000000000000000 b -6.216356670826364 10.767045591840983 0.000000000000000 c 0.000000000000000 0.000000000000000 24.677093159999998Atomic positions (fractional): 1 Cl 0.16666666666667 0.33333333333333 0.18625992317228 35.453 > 1 2 Cl 0.66666666666667 0.33333333333333 0.18625992317228 35.453 > 1 3 Cl 0.16666666666667 0.83333333333333 0.18625992317228 35.453 > 1 4 Cl 0.66666666666667 0.83333333333333 0.18625992317228 35.453 > 1 5 Cl 0.16666666666667 0.33333333333333 0.68625992317228 35.453 > 1 6 Cl 0.66666666666667 0.33333333333333 0.68625992317228 35.453 > 1 7 Cl 0.16666666666667 0.83333333333333 0.68625992317228 35.453 > 1 8 Cl 0.66666666666667 0.83333333333333 0.68625992317228 35.453 > 1 9 Cl 0.16666666666667 0.33333333333333 0.48040674349439 35.453 > 9 10 Cl 0.66666666666667 0.33333333333333 0.48040674349439 35.453 > 9 11 Cl 0.16666666666667 0.83333333333333 0.48040674349439 35.453 > 9 12 Cl 0.66666666666667 0.83333333333333 0.48040674349439 35.453 > 9 13 Cl 0.16666666666667 0.33333333333333 0.98040674349439 35.453 > 9 14 Cl 0.66666666666667 0.33333333333333 0.98040674349439 35.453 > 9 15 Cl 0.16666666666667 0.83333333333333 0.98040674349439 35.453 > 9 16 Cl 0.66666666666667 0.83333333333333 0.98040674349439 35.453 > 9 17 Cl 0.00000000000000 0.00000000000000 0.35292658983895 35.453 > 1 18 Cl 0.50000000000000 0.00000000000000 0.35292658983895 35.453 > 1 19 Cl 0.00000000000000 0.50000000000000 0.35292658983895 35.453 > 1 20 Cl 0.50000000000000 0.50000000000000 0.35292658983895 35.453 > 1 21 Cl 0.00000000000000 0.00000000000000 0.85292658983895 35.453 > 1 22 Cl 0.50000000000000 0.00000000000000 0.85292658983895 35.453 > 1 23 Cl 0.00000000000000 0.50000000000000 0.85292658983895 35.453 > 1 24 Cl 0.50000000000000 0.50000000000000 0.85292658983895 35.453 > 1 25 Cl 0.00000000000000 0.00000000000000 0.14707341016105 35.453 > 9 26 Cl 0.50000000000000 0.00000000000000 0.14707341016105 35.453 > 9 27 Cl 0.00000000000000 0.50000000000000 0.14707341016105 35.453 > 9 28 Cl 0.50000000000000 0.50000000000000 0.14707341016105 35.453 > 9 29 Cl 0.00000000000000 0.00000000000000 0.64707341016105 35.453 > 9 30 Cl 0.50000000000000 0.00000000000000 0.64707341016105 35.453 > 9 31 Cl 0.00000000000000 0.50000000000000 0.64707341016105 35.453 > 9 32 Cl 0.50000000000000 0.50000000000000 0.64707341016105 35.453 > 9 33 Cl 0.33333333333333 0.16666666666667 0.01959325650561 35.453 > 1 34 Cl 0.83333333333333 0.16666666666667 0.01959325650561 35.453 > 1 35 Cl 0.33333333333333 0.66666666666667 0.01959325650561 35.453 > 1 36 Cl 0.83333333333333 0.66666666666667 0.01959325650561 35.453 > 1 37 Cl 0.33333333333333 0.16666666666667 0.51959325650561 35.453 > 1 38 Cl 0.83333333333333 0.16666666666667 0.51959325650561 35.453 > 1 39 Cl 0.33333333333333 0.66666666666667 0.51959325650561 35.453 > 1 40 Cl 0.83333333333333 0.66666666666667 0.51959325650561 35.453 > 1 41 Cl 0.33333333333333 0.16666666666667 0.31374007682772 35.453 > 9 42 Cl 0.83333333333333 0.16666666666667 0.31374007682772 35.453 > 9 43 Cl 0.33333333333333 0.66666666666667 0.31374007682772 35.453 > 9 44 Cl 0.83333333333333 0.66666666666667 0.31374007682772 35.453 > 9 45 Cl 0.33333333333333 0.16666666666667 0.81374007682772 35.453 > 9 46 Cl 0.83333333333333 0.16666666666667 0.81374007682772 35.453 > 9 47 Cl 0.33333333333333 0.66666666666667 0.81374007682772 35.453 > 9 48 Cl 0.83333333333333 0.66666666666667 0.81374007682772 35.453 > 9 49 I 0.16666666666667 0.33333333333333 0.08333333333333 126.904 > 49 50 I 0.66666666666667 0.33333333333333 0.08333333333333 126.904 > 49 51 I 0.16666666666667 0.83333333333333 0.08333333333333 126.904 > 49 52 I 0.66666666666667 0.83333333333333 0.08333333333333 126.904 > 49 53 I 0.16666666666667 0.33333333333333 0.58333333333333 126.904 > 49 54 I 0.66666666666667 0.33333333333333 0.58333333333333 126.904 > 49 55 I 0.16666666666667 0.83333333333333 0.58333333333333 126.904 > 49 56 I 0.66666666666667 0.83333333333333 0.58333333333333 126.904 > 49 57 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 49 58 I 0.50000000000000 0.00000000000000 0.25000000000000 126.904 > 49 59 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 49 60 I 0.50000000000000 0.50000000000000 0.25000000000000 126.904 > 49 61 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 49 62 I 0.50000000000000 0.00000000000000 0.75000000000000 126.904 > 49 63 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 49 64 I 0.50000000000000 0.50000000000000 0.75000000000000 126.904 > 49 65 I 0.33333333333333 0.16666666666667 0.41666666666667 126.904 > 49 66 I 0.83333333333333 0.16666666666667 0.41666666666667 126.904 > 49 67 I 0.33333333333333 0.66666666666667 0.41666666666667 126.904 > 49 68 I 0.83333333333333 0.66666666666667 0.41666666666667 126.904 > 49 69 I 0.33333333333333 0.16666666666667 0.91666666666667 126.904 > 49 70 I 0.83333333333333 0.16666666666667 0.91666666666667 126.904 > 49 71 I 0.33333333333333 0.66666666666667 0.91666666666667 126.904 > 49 72 I 0.83333333333333 0.66666666666667 0.91666666666667 126.904 > 49 73 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 73 74 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 73 75 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 73 76 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 73 77 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 73 78 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 73 79 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 73 80 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 73 81 Cs 0.33333333333333 0.16666666666667 0.16666666666667 132.905 > 73 82 Cs 0.83333333333333 0.16666666666667 0.16666666666667 132.905 > 73 83 Cs 0.33333333333333 0.66666666666667 0.16666666666667 132.905 > 73 84 Cs 0.83333333333333 0.66666666666667 0.16666666666667 132.905 > 73 85 Cs 0.33333333333333 0.16666666666667 0.66666666666667 132.905 > 73 86 Cs 0.83333333333333 0.16666666666667 0.66666666666667 132.905 > 73 87 Cs 0.33333333333333 0.66666666666667 0.66666666666667 132.905 > 73 88 Cs 0.83333333333333 0.66666666666667 0.66666666666667 132.905 > 73 89 Cs 0.16666666666667 0.33333333333333 0.33333333333333 132.905 > 73 90 Cs 0.66666666666667 0.33333333333333 0.33333333333333 132.905 > 73 91 Cs 0.16666666666667 0.83333333333333 0.33333333333333 132.905 > 73 92 Cs 0.66666666666667 0.83333333333333 0.33333333333333 132.905 > 73 93 Cs 0.16666666666667 0.33333333333333 0.83333333333333 132.905 > 73 94 Cs 0.66666666666667 0.33333333333333 0.83333333333333 132.905 > 73 95 Cs 0.16666666666667 0.83333333333333 0.83333333333333 132.905 > 73 96 Cs 0.66666666666667 0.83333333333333 0.83333333333333 132.905 > 73----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 2.9248125 0.0000000 0.0000000 0.0000000 2.9248125 0.0000000 0.0000000 0.0000000 4.7442367-------------------------- Born effective charges -------------------------- 1 Cl -0.6253718 -0.0000000 0.0000000 0.0000000 -0.6253718 0.0000000 0.0000000 0.0000000 -2.5849389 2 Cl -0.6253718 -0.0000000 0.0000000 0.0000000 -0.6253718 0.0000000 0.0000000 0.0000000 -2.5849389 3 I -0.2390525 -0.0000000 0.0000000 0.0000000 -0.2390525 0.0000000 0.0000000 0.0000000 3.7892557 4 Cs 1.4897961 0.0000000 0.0000000 0.0000000 1.4897961 0.0000000 0.0000000 0.0000000 1.3806221----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000004 (zzz) -0.00000004 (zzz) -0.00000004 (zzz)Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 10 10 10 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.80, Number of G-points: 289, Lambda: 0.16Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/116) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 116Calculating 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 1.251 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 3.480 ( 0.000 0.000 0.000) 0.000 3.480 ( 0.000 0.000 0.000) 0.000 6.669 ( 0.000 0.000 0.000) 0.000 7.911 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/116) =======================q-point: ( 0.10 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.230 ( 9.943 5.740 1.779) 11.618 0.259 ( 7.179 4.145 10.074) 13.046 0.476 ( 17.613 10.169 10.209) 22.756 1.280 ( -3.826 -2.209 6.716) 8.038 1.578 ( -2.171 -1.254 -1.326) 2.836 2.059 ( 6.646 3.837 -19.313) 20.782 2.664 ( -2.253 -1.301 -1.832) 3.182 2.698 ( -0.091 -0.053 0.593) 0.602 3.480 ( 0.104 0.060 -0.229) 0.259 3.666 ( 6.984 4.032 -15.730) 17.676 7.254 ( -38.081 -21.986 98.600) 107.960 7.917 ( -0.277 -0.160 1.437) 1.473======================= Grid point 2 (3/116) =======================q-point: ( 0.20 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.453 ( 9.427 5.443 1.944) 11.057 0.459 ( 4.853 2.802 7.732) 9.549 0.909 ( 15.500 8.949 8.315) 19.735 1.258 ( -1.191 -0.688 1.867) 2.319 1.496 ( -4.052 -2.339 -2.211) 5.175 2.038 ( 1.773 1.023 -8.095) 8.350 2.576 ( -3.873 -2.236 -3.207) 5.503 2.703 ( -0.048 -0.028 1.011) 1.013 3.481 ( 0.199 0.115 -0.293) 0.373 3.697 ( 3.729 2.153 -5.217) 6.765 7.238 ( -17.362 -10.024 44.210) 48.543 7.912 ( -0.435 -0.251 -0.993) 1.113======================= Grid point 3 (4/116) =======================q-point: ( 0.30 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.614 ( 4.127 2.383 8.452) 9.703 0.665 ( 8.713 5.031 2.169) 10.292 1.194 ( 1.757 1.015 1.534) 2.543 1.328 ( 10.329 5.964 4.656) 12.804 1.374 ( -5.468 -3.157 -2.578) 6.819 2.004 ( -0.348 -0.201 -4.102) 4.121 2.455 ( -4.589 -2.649 -3.762) 6.498 2.712 ( 0.074 0.043 1.095) 1.098 3.484 ( 0.236 0.136 -0.203) 0.340 3.737 ( 2.384 1.376 -1.468) 3.119 7.214 ( -10.879 -6.281 23.664) 26.791 7.894 ( 0.498 0.287 -2.341) 2.411======================= Grid point 4 (5/116) =======================q-point: ( 0.40 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.792 ( 4.974 2.872 11.271) 12.650 0.861 ( 7.840 4.527 2.340) 9.351 1.146 ( -2.935 -1.694 -5.537) 6.492 1.225 ( -6.350 -3.666 -2.584) 7.774 1.611 ( 9.835 5.678 5.576) 12.652 1.953 ( -1.977 -1.142 -2.913) 3.701 2.332 ( -3.879 -2.240 -3.000) 5.391 2.722 ( 0.107 0.062 0.727) 0.737 3.487 ( 0.164 0.094 -0.083) 0.206 3.770 ( 1.224 0.707 -0.173) 1.424 7.158 ( -6.363 -3.674 9.580) 12.074 7.901 ( 1.112 0.642 -0.808) 1.518======================= Grid point 5 (6/116) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 141Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.982 ( -0.000 -0.000 -0.000) 0.000 1.004 ( 0.000 0.000 0.000) 0.000 1.010 ( -0.000 -0.000 -0.000) 0.000 1.091 ( 0.000 0.000 0.000) 0.000 1.784 ( -0.000 -0.000 -0.000) 0.000 1.883 ( 0.000 0.000 0.000) 0.000 2.270 ( 0.000 0.000 -0.000) 0.000 2.726 ( 0.000 0.000 -0.000) 0.000 3.488 ( 0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 7.124 ( 0.000 0.000 0.000) 0.000 7.913 ( 0.000 0.000 0.000) 0.000======================= Grid point 12 (7/116) =======================q-point: ( 0.10 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.350 ( -0.000 10.627 9.091) 13.985 0.368 ( -0.000 13.531 5.595) 14.642 0.529 ( -0.000 10.492 17.561) 20.457 1.324 ( -0.000 -6.921 3.519) 7.764 1.623 ( -0.000 -0.402 2.312) 2.347 1.843 ( 0.000 7.227 -17.192) 18.649 2.644 ( 0.000 -2.016 -3.603) 4.129 2.708 ( 0.000 1.144 -0.396) 1.211 3.523 ( -0.000 1.545 3.057) 3.425 3.553 ( 0.000 5.299 -6.406) 8.313 7.825 ( -0.000 -25.645 24.999) 35.813 7.995 ( -0.000 -28.025 30.466) 41.396======================= Grid point 13 (8/116) =======================q-point: ( 0.20 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.487 ( -0.322 11.101 6.703) 12.972 0.549 ( 1.058 6.924 9.036) 11.433 0.859 ( 11.175 11.100 10.007) 18.661 1.279 ( -1.244 -2.719 1.302) 3.261 1.555 ( -6.433 -0.440 -0.515) 6.468 1.868 ( 8.317 -0.457 -9.330) 12.507 2.573 ( -2.069 -2.492 -4.522) 5.562 2.711 ( -0.197 0.798 -0.372) 0.902 3.511 ( -2.212 1.862 0.508) 2.936 3.625 ( 4.184 2.325 -0.812) 4.855 7.699 ( -13.609 -22.096 31.714) 40.978 7.912 ( -2.510 -4.729 0.537) 5.380======================= Grid point 14 (9/116) =======================q-point: ( 0.30 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.652 ( 2.645 7.816 7.152) 10.919 0.698 ( 1.960 5.984 8.460) 10.546 1.177 ( 5.754 3.996 3.089) 7.657 1.282 ( 4.750 3.876 2.823) 6.749 1.431 ( -6.484 -1.808 -1.510) 6.898 1.906 ( 5.124 -2.130 -5.124) 7.553 2.464 ( -3.610 -2.572 -4.791) 6.527 2.712 ( 0.215 0.127 -0.266) 0.365 3.503 ( -1.279 1.157 0.852) 1.924 3.699 ( 3.017 1.485 0.335) 3.380 7.519 ( -14.079 -14.280 20.035) 28.347 7.865 ( 0.744 0.160 -2.715) 2.820======================= Grid point 15 (10/116) =======================q-point: ( 0.40 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.830 ( 4.227 5.618 7.585) 10.342 0.868 ( 3.651 5.574 8.313) 10.653 1.138 ( -3.700 -2.667 -4.329) 6.289 1.291 ( -7.047 -2.098 -1.419) 7.488 1.543 ( 10.469 6.476 3.807) 12.886 1.911 ( 1.778 -1.866 -2.788) 3.797 2.343 ( -3.638 -2.178 -4.316) 6.050 2.714 ( 0.540 -0.478 -0.501) 0.879 3.503 ( -0.901 0.807 1.068) 1.614 3.753 ( 1.800 0.746 0.530) 2.019 7.315 ( -10.663 -8.957 7.059) 15.613 7.884 ( 1.457 1.155 0.017) 1.860======================= Grid point 16 (11/116) =======================q-point: ( 0.50 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.957 ( -2.846 -1.971 -6.078) 6.995 1.022 ( 3.306 5.542 3.547) 7.364 1.041 ( 1.157 0.366 7.025) 7.129 1.151 ( -6.873 -0.433 0.549) 6.908 1.731 ( 5.707 0.538 -1.758) 5.995 1.889 ( -0.913 -0.213 -0.311) 0.987 2.265 ( -0.388 -0.244 -1.672) 1.734 2.711 ( 0.661 -0.862 -1.135) 1.571 3.505 ( -0.848 0.656 1.186) 1.599 3.779 ( 0.600 0.031 0.270) 0.659 7.149 ( -5.332 -4.268 -0.312) 6.837 7.913 ( 0.524 0.675 0.277) 0.898======================= Grid point 17 (12/116) =======================q-point: (-0.40 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.783 ( -6.040 -2.714 -6.270) 9.119 0.958 ( -7.990 -1.939 -1.303) 8.325 1.173 ( 0.869 2.147 6.812) 7.195 1.197 ( 4.848 4.802 2.672) 7.328 1.661 ( -6.774 -3.829 -5.234) 9.378 1.908 ( 3.747 -1.119 -1.367) 4.143 2.314 ( 3.790 2.561 2.440) 5.184 2.701 ( 0.712 -0.908 -1.896) 2.219 3.506 ( -0.963 0.677 1.295) 1.750 3.779 ( -0.409 -0.575 0.308) 0.770 7.055 ( -0.492 -0.629 -6.928) 6.974 7.917 ( -0.505 -0.075 0.538) 0.741======================= Grid point 18 (13/116) =======================q-point: (-0.30 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.630 ( -6.034 -2.266 -2.414) 6.882 0.798 ( -9.697 -0.359 0.030) 9.704 1.209 ( -1.240 0.741 0.622) 1.572 1.349 ( 4.408 3.825 3.330) 6.719 1.420 ( -11.502 -4.383 -4.905) 13.250 1.949 ( 5.473 -2.717 -2.017) 6.434 2.437 ( 4.540 2.878 3.830) 6.600 2.689 ( 0.850 -0.639 -2.474) 2.692 3.507 ( -1.108 0.842 1.335) 1.929 3.766 ( -0.989 -0.957 1.407) 1.968 6.981 ( 1.435 0.899 -15.187) 15.281 7.914 ( -0.421 -0.286 1.320) 1.415======================= Grid point 19 (14/116) =======================q-point: (-0.20 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.486 ( -7.537 -2.590 -1.540) 8.117 0.642 ( -11.342 1.519 1.365) 11.525 1.054 ( -16.327 -3.712 -4.268) 17.279 1.241 ( -0.682 -0.682 -1.251) 1.580 1.481 ( 3.779 2.932 2.480) 5.387 2.007 ( 5.986 -2.627 -0.035) 6.537 2.561 ( 3.960 2.002 3.526) 5.667 2.678 ( 1.060 -0.332 -2.637) 2.862 3.507 ( -1.166 0.847 0.961) 1.732 3.761 ( -0.868 -0.851 3.512) 3.716 6.857 ( 0.516 0.596 -20.919) 20.933 7.917 ( -0.147 -0.173 0.737) 0.771======================= Grid point 20 (15/116) =======================q-point: (-0.10 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.323 ( -9.450 -0.000 0.000) 9.450 0.464 ( -13.201 -0.000 0.000) 13.201 0.702 ( -20.566 -0.000 0.000) 20.566 1.238 ( 0.551 0.000 -0.000) 0.551 1.560 ( 2.812 0.000 -0.000) 2.812 2.091 ( 5.175 0.000 -0.000) 5.175 2.647 ( 2.957 0.000 -0.000) 2.957 2.678 ( 1.003 0.000 -0.000) 1.003 3.498 ( -1.008 -0.000 0.000) 1.008 3.775 ( 0.107 0.000 -0.000) 0.107 6.714 ( -2.704 -0.000 0.000) 2.704 7.915 ( -0.219 -0.000 0.000) 0.219======================= Grid point 23 (16/116) =======================q-point: ( 0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.663 ( -0.000 8.301 5.814) 10.134 0.679 ( -0.000 9.784 7.660) 12.425 0.940 ( -0.000 11.021 8.298) 13.796 1.275 ( -0.000 -1.716 1.311) 2.159 1.666 ( -0.000 -1.044 4.619) 4.735 1.667 ( 0.000 -1.552 -9.788) 9.910 2.526 ( 0.000 -2.385 -5.469) 5.966 2.712 ( 0.000 0.457 -1.078) 1.171 3.554 ( 0.000 1.907 -1.725) 2.572 3.615 ( -0.000 1.747 3.960) 4.328 7.804 ( -0.000 -17.308 19.383) 25.986 7.869 ( 0.000 -8.172 -2.224) 8.469======================= Grid point 24 (17/116) =======================q-point: ( 0.30 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.784 ( 0.129 8.804 5.247) 10.250 0.802 ( -0.923 6.219 8.294) 10.408 1.145 ( 5.598 5.584 1.874) 8.126 1.286 ( 1.451 2.512 2.217) 3.652 1.508 ( -6.328 -1.879 -2.333) 7.002 1.768 ( 6.037 -1.841 1.029) 6.395 2.442 ( -1.856 -2.261 -5.945) 6.626 2.704 ( 0.051 -0.225 -1.070) 1.095 3.545 ( -1.449 1.220 0.235) 1.908 3.682 ( 2.086 1.389 2.635) 3.637 7.657 ( -7.337 -17.822 6.031) 20.195 7.849 ( 0.363 0.297 2.191) 2.240======================= Grid point 25 (18/116) =======================q-point: ( 0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.911 ( 0.451 8.106 4.973) 9.520 0.925 ( 2.467 3.803 6.863) 8.225 1.142 ( -2.868 -2.781 -2.502) 4.713 1.370 ( -3.957 -1.016 -2.247) 4.663 1.471 ( 6.158 5.304 2.859) 8.616 1.847 ( 3.707 -0.695 2.333) 4.435 2.335 ( -2.755 -1.935 -5.821) 6.725 2.693 ( 0.301 -0.883 -1.141) 1.473 3.538 ( -1.190 0.875 1.041) 1.807 3.739 ( 1.617 0.764 1.555) 2.370 7.408 ( -8.507 -12.005 0.352) 14.718 7.884 ( 0.743 1.102 2.011) 2.411======================= Grid point 26 (19/116) =======================q-point: ( 0.50 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.949 ( -3.110 -1.241 -4.289) 5.441 1.050 ( 1.844 3.049 2.926) 4.610 1.081 ( -0.049 2.068 3.143) 3.763 1.285 ( -5.618 1.239 3.879) 6.938 1.606 ( 6.378 -0.102 -2.720) 6.935 1.903 ( -0.025 0.510 1.818) 1.888 2.250 ( -0.405 -0.237 -3.432) 3.464 2.678 ( 0.499 -1.355 -1.554) 2.122 3.538 ( -0.984 0.744 1.324) 1.810 3.771 ( 0.752 0.141 0.663) 1.013 7.191 ( -6.586 -6.784 -1.707) 9.608 7.915 ( 0.455 0.896 0.610) 1.175======================= Grid point 27 (20/116) =======================q-point: (-0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.820 ( -5.362 -1.877 -3.054) 6.450 1.014 ( -3.328 -2.121 -2.179) 4.509 1.197 ( 2.906 4.517 2.129) 5.777 1.294 ( -3.229 4.044 8.579) 10.019 1.636 ( 2.398 -2.700 -4.116) 5.475 1.849 ( -3.260 -2.475 -3.952) 5.690 2.292 ( 4.214 2.588 1.604) 5.199 2.660 ( 0.698 -1.473 -2.073) 2.637 3.541 ( -0.917 0.736 1.342) 1.784 3.779 ( 0.010 -0.315 0.218) 0.383 7.042 ( -4.287 -2.688 -3.372) 6.080 7.925 ( -0.122 0.284 0.082) 0.320======================= Grid point 28 (21/116) =======================q-point: (-0.30 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.705 ( -5.897 -1.057 -0.303) 5.999 0.915 ( -5.366 -0.612 -0.878) 5.472 1.247 ( -0.565 1.177 0.550) 1.417 1.382 ( 0.317 4.497 6.154) 7.629 1.532 ( -9.482 -2.016 -2.936) 10.129 1.785 ( 5.704 -3.768 -5.227) 8.606 2.414 ( 5.102 2.245 2.609) 6.154 2.643 ( 0.931 -1.104 -2.116) 2.562 3.542 ( -0.949 0.627 0.962) 1.490 3.775 ( -0.245 -0.424 0.374) 0.616 6.931 ( -3.920 -0.573 -4.788) 6.215 7.924 ( -0.223 -0.050 0.348) 0.416======================= Grid point 29 (22/116) =======================q-point: (-0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.594 ( -7.244 -0.000 0.000) 7.244 0.809 ( -7.744 -0.000 0.000) 7.744 1.241 ( -0.951 -0.000 0.000) 0.951 1.290 ( -15.556 -0.000 0.000) 15.556 1.456 ( 2.663 0.000 -0.000) 2.663 1.866 ( 8.195 0.000 -0.000) 8.195 2.520 ( 4.779 0.000 -0.000) 4.779 2.642 ( 1.084 0.000 -0.000) 1.084 3.534 ( -1.079 -0.000 0.000) 1.079 3.773 ( -0.039 -0.000 0.000) 0.039 6.833 ( -4.454 -0.000 0.000) 4.454 7.922 ( -0.190 -0.000 0.000) 0.190======================= Grid point 34 (23/116) =======================q-point: ( 0.30 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.883 ( -0.000 4.678 6.739) 8.203 0.942 ( -0.000 7.400 4.500) 8.661 1.144 ( 0.000 2.557 -1.574) 3.003 1.303 ( 0.000 2.347 -0.850) 2.496 1.533 ( 0.000 0.204 -0.884) 0.907 1.741 ( -0.000 -1.013 7.369) 7.438 2.385 ( 0.000 -1.970 -6.892) 7.168 2.690 ( 0.000 -0.752 -1.094) 1.327 3.565 ( 0.000 0.789 -0.168) 0.807 3.703 ( -0.000 1.207 3.317) 3.529 7.561 ( 0.000 -14.869 -2.874) 15.144 7.879 ( -0.000 -0.399 4.416) 4.434======================= Grid point 35 (24/116) =======================q-point: ( 0.40 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.973 ( 0.468 1.968 4.181) 4.645 1.022 ( -0.777 6.631 3.003) 7.321 1.123 ( -0.416 -2.451 -2.535) 3.551 1.317 ( 2.660 0.681 -5.020) 5.722 1.545 ( -2.631 3.781 4.869) 6.702 1.828 ( 3.070 0.178 7.294) 7.915 2.298 ( -1.325 -1.733 -7.371) 7.687 2.673 ( -0.049 -1.103 -0.970) 1.469 3.565 ( -0.571 0.517 0.335) 0.840 3.743 ( 0.694 0.761 2.251) 2.475 7.375 ( -3.495 -11.261 -4.121) 12.490 7.907 ( -0.037 0.511 2.386) 2.440======================= Grid point 36 (25/116) =======================q-point: ( 0.50 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.951 ( -2.574 -1.454 -4.071) 5.031 1.065 ( -0.939 -1.324 0.902) 1.857 1.133 ( 1.331 5.299 2.952) 6.210 1.329 ( 2.781 -0.015 -2.220) 3.558 1.571 ( -2.238 1.598 3.638) 4.560 1.930 ( 0.897 0.894 5.064) 5.220 2.211 ( 0.112 -0.640 -5.963) 5.999 2.652 ( -0.167 -1.227 -1.058) 1.629 3.565 ( -0.541 0.404 0.649) 0.937 3.771 ( 0.405 0.280 1.052) 1.161 7.197 ( -4.333 -6.623 -2.981) 8.457 7.924 ( 0.001 0.625 0.675) 0.920======================= Grid point 37 (26/116) =======================q-point: (-0.40 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.858 ( -3.578 -1.108 -2.065) 4.277 1.022 ( -2.100 -1.394 -1.228) 2.804 1.224 ( 0.770 3.643 2.089) 4.269 1.389 ( 4.726 1.390 1.582) 5.174 1.555 ( -2.090 -1.144 0.396) 2.415 1.895 ( -6.237 -1.169 -1.336) 6.485 2.241 ( 5.315 1.360 -0.243) 5.491 2.630 ( -0.162 -0.973 -1.020) 1.419 3.565 ( -0.479 0.313 0.588) 0.821 3.780 ( -0.036 -0.033 0.266) 0.271 7.069 ( -4.184 -2.452 -1.520) 5.082 7.930 ( -0.142 0.268 -0.013) 0.304======================= Grid point 38 (27/116) =======================q-point: (-0.30 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.783 ( -4.499 -0.000 0.000) 4.499 0.968 ( -2.979 -0.000 0.000) 2.979 1.253 ( 0.425 0.000 -0.000) 0.425 1.479 ( -4.098 -0.000 0.000) 4.098 1.533 ( 7.055 0.000 -0.000) 7.055 1.751 ( -7.979 -0.000 0.000) 7.979 2.346 ( 5.946 0.000 -0.000) 5.946 2.619 ( 0.200 0.000 -0.000) 0.200 3.561 ( -0.605 -0.000 0.000) 0.605 3.778 ( -0.204 -0.000 0.000) 0.204 6.983 ( -4.539 -0.000 0.000) 4.539 7.928 ( -0.164 -0.000 0.000) 0.164======================= Grid point 45 (28/116) =======================q-point: ( 0.40 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.992 ( 0.000 -0.915 -2.277) 2.454 1.090 ( -0.000 3.567 1.347) 3.813 1.091 ( -0.000 -1.719 0.328) 1.750 1.272 ( 0.000 1.604 -2.958) 3.364 1.647 ( -0.000 4.189 3.916) 5.734 1.873 ( -0.000 0.272 9.543) 9.547 2.227 ( 0.000 -1.647 -8.485) 8.643 2.658 ( 0.000 -1.011 -0.575) 1.163 3.574 ( -0.000 0.231 0.067) 0.241 3.762 ( -0.000 0.556 1.849) 1.931 7.272 ( 0.000 -8.265 -4.393) 9.360 7.926 ( -0.000 0.366 1.251) 1.304======================= Grid point 46 (29/116) =======================q-point: ( 0.50 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.935 ( -1.237 -1.468 -3.677) 4.148 1.073 ( -1.011 -1.352 0.237) 1.705 1.152 ( 3.417 2.444 1.081) 4.338 1.277 ( 0.228 0.752 -0.966) 1.246 1.675 ( -3.202 1.965 2.781) 4.674 1.975 ( 1.459 1.001 8.642) 8.822 2.139 ( 0.151 -1.275 -8.585) 8.681 2.643 ( -0.397 -0.656 -0.366) 0.850 3.575 ( -0.134 0.115 0.122) 0.215 3.778 ( 0.069 0.232 0.837) 0.871 7.170 ( -1.749 -4.041 -2.345) 4.988 7.934 ( -0.124 0.266 0.342) 0.450======================= Grid point 47 (30/116) =======================q-point: (-0.40 -0.60 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.887 ( -2.066 -0.000 0.000) 2.066 1.043 ( -1.828 -0.000 0.000) 1.828 1.262 ( -0.977 -0.000 0.000) 0.977 1.265 ( 7.450 0.000 -0.000) 7.450 1.632 ( -4.560 -0.000 0.000) 4.560 1.984 ( -5.153 -0.000 0.000) 5.153 2.149 ( 5.843 0.000 -0.000) 5.843 2.629 ( -0.628 -0.000 0.000) 0.628 3.574 ( -0.194 -0.000 0.000) 0.194 3.782 ( -0.061 -0.000 0.000) 0.061 7.106 ( -2.862 -0.000 0.000) 2.862 7.934 ( -0.204 -0.000 0.000) 0.204======================= Grid point 58 (31/116) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.920 ( -0.000 0.000 0.000) 0.000 1.076 ( -0.000 0.000 0.000) 0.000 1.132 ( -0.000 0.000 0.000) 0.000 1.285 ( -0.000 0.000 0.000) 0.000 1.724 ( -0.000 0.000 0.000) 0.000 2.030 ( -0.000 0.000 0.000) 0.000 2.068 ( 0.000 -0.000 -0.000) 0.000 2.643 ( 0.000 0.000 -0.000) 0.000 3.576 ( -0.000 0.000 0.000) 0.000 3.783 ( -0.000 0.000 0.000) 0.000 7.154 ( -0.000 0.000 0.000) 0.000 7.938 ( 0.000 0.000 -0.000) 0.000======================= Grid point 116 (32/116) =======================q-point: ( 0.10 0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 110Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.295 ( -0.000 0.000 11.751) 11.751 0.295 ( -0.000 0.000 11.751) 11.751 0.623 ( -0.000 0.000 20.764) 20.764 1.463 ( 0.000 -0.000 -8.682) 8.682 1.620 ( -0.000 0.000 1.077) 1.077 1.620 ( -0.000 0.000 1.077) 1.077 2.656 ( 0.000 -0.000 -3.105) 3.105 2.656 ( 0.000 -0.000 -3.105) 3.105 3.518 ( -0.000 0.000 2.969) 2.969 3.518 ( -0.000 0.000 2.969) 2.969 7.892 ( 0.000 -0.000 -1.672) 1.672 8.712 ( 0.000 -0.000 -8.074) 8.074======================= Grid point 117 (33/116) =======================q-point: ( 0.20 0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.399 ( 3.709 2.141 9.523) 10.441 0.538 ( 7.214 4.165 10.337) 13.276 0.821 ( 6.198 3.578 13.455) 15.240 1.339 ( -3.612 -2.085 -1.315) 4.373 1.563 ( -3.776 -2.180 0.207) 4.365 1.763 ( 7.658 4.421 -4.110) 9.751 2.577 ( -2.597 -1.499 -4.797) 5.657 2.673 ( 1.739 1.004 -2.500) 3.207 3.515 ( -1.210 -0.699 2.912) 3.230 3.597 ( 3.069 1.772 2.756) 4.489 7.866 ( -0.769 -0.444 -1.830) 2.034 8.335 ( -23.925 -13.813 4.979) 28.071======================= Grid point 118 (34/116) =======================q-point: ( 0.30 0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.578 ( 6.206 3.583 7.237) 10.185 0.729 ( 3.337 1.927 11.548) 12.174 1.107 ( 11.224 6.480 6.020) 14.290 1.284 ( -1.670 -0.964 1.156) 2.248 1.465 ( -5.278 -3.047 -0.217) 6.098 1.857 ( 4.379 2.528 -4.065) 6.488 2.469 ( -3.556 -2.053 -5.386) 6.773 2.689 ( 1.465 0.846 -2.042) 2.652 3.514 ( -1.016 -0.587 2.855) 3.087 3.680 ( 2.724 1.572 2.070) 3.765 7.835 ( -2.195 -1.267 -5.633) 6.177 7.911 ( -18.447 -10.650 11.222) 24.075======================= Grid point 119 (35/116) =======================q-point: ( 0.40 0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.772 ( 6.771 3.909 5.959) 9.831 0.896 ( 3.696 2.134 10.297) 11.146 1.170 ( -4.295 -2.480 -0.636) 5.000 1.337 ( -6.406 -3.699 -0.253) 7.401 1.446 ( 11.403 6.583 2.892) 13.481 1.893 ( 1.589 0.918 -2.433) 3.048 2.346 ( -3.618 -2.089 -5.139) 6.623 2.700 ( 1.062 0.613 -2.016) 2.359 3.517 ( -0.884 -0.510 2.758) 2.940 3.743 ( 1.794 1.036 1.256) 2.422 7.523 ( -15.090 -8.712 -0.421) 17.429 7.878 ( 0.391 0.226 2.587) 2.626======================= Grid point 120 (36/116) =======================q-point: ( 0.50 0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.962 ( 6.610 3.816 5.342) 9.316 0.963 ( -3.264 -1.884 -3.470) 5.123 1.118 ( -0.458 -0.264 9.469) 9.484 1.190 ( -7.199 -4.157 -0.001) 8.313 1.660 ( 7.550 4.359 -3.424) 9.366 1.892 ( -0.653 -0.377 -0.101) 0.761 2.254 ( -0.941 -0.543 -2.957) 3.150 2.700 ( 0.614 0.355 -2.449) 2.550 3.520 ( -0.863 -0.498 2.663) 2.843 3.777 ( 0.767 0.443 0.395) 0.970 7.240 ( -10.155 -5.863 -1.982) 11.892 7.906 ( 0.705 0.407 0.890) 1.207======================= Grid point 121 (37/116) =======================q-point: (-0.40 0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.825 ( -6.143 -3.547 -0.188) 7.096 1.028 ( -8.104 -4.679 1.359) 9.456 1.143 ( 6.412 3.702 4.358) 8.592 1.193 ( 0.406 0.234 4.918) 4.940 1.670 ( -3.097 -1.788 -6.138) 7.104 1.882 ( 1.742 1.006 -3.739) 4.246 2.287 ( 3.938 2.273 2.186) 5.045 2.688 ( 0.334 0.193 -3.062) 3.086 3.523 ( -0.918 -0.530 2.672) 2.874 3.785 ( 0.004 0.002 -0.132) 0.133 7.050 ( -5.755 -3.323 -3.968) 7.740 7.920 ( 0.165 0.095 0.306) 0.360======================= Grid point 122 (38/116) =======================q-point: (-0.30 0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.717 ( -6.134 -3.541 5.324) 8.860 0.859 ( -8.859 -5.115 2.111) 10.445 1.208 ( -0.972 -0.561 0.757) 1.354 1.311 ( 5.725 3.306 4.529) 8.014 1.474 ( -9.806 -5.661 -5.170) 12.447 1.906 ( 4.622 2.668 -7.606) 9.292 2.419 ( 5.009 2.892 4.743) 7.480 2.668 ( 0.397 0.229 -3.563) 3.592 3.524 ( -0.998 -0.576 2.821) 3.048 3.780 ( -0.200 -0.115 -0.305) 0.382 6.910 ( -3.997 -2.308 -5.402) 7.105 7.923 ( -0.055 -0.032 0.253) 0.261======================= Grid point 123 (39/116) =======================q-point: (-0.20 0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.625 ( -7.635 -4.408 7.129) 11.337 0.683 ( -9.676 -5.586 3.542) 11.721 1.120 ( -11.057 -6.384 -1.911) 12.909 1.251 ( -3.277 -1.892 -1.930) 4.248 1.458 ( 4.505 2.601 4.272) 6.731 1.951 ( 5.735 3.311 -9.155) 11.299 2.561 ( 4.090 2.361 5.491) 7.243 2.650 ( 0.796 0.460 -3.840) 3.949 3.525 ( -1.095 -0.632 3.014) 3.269 3.772 ( 0.079 0.045 -1.950) 1.952 6.800 ( -3.889 -2.245 1.771) 4.827 7.920 ( -0.132 -0.076 -0.484) 0.507======================= Grid point 124 (40/116) =======================q-point: (-0.10 0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.505 ( -8.940 -5.162 8.599) 13.435 0.505 ( -10.241 -5.913 5.667) 13.113 0.788 ( -16.647 -9.611 0.394) 19.227 1.242 ( 0.849 0.490 1.248) 1.586 1.567 ( 2.630 1.518 3.519) 4.648 1.979 ( 4.248 2.453 -13.370) 14.241 2.641 ( 1.336 0.771 -3.863) 4.159 2.674 ( 2.315 1.337 4.488) 5.224 3.526 ( -1.224 -0.707 3.104) 3.410 3.722 ( -1.486 -0.858 -9.919) 10.067 6.904 ( 4.893 2.825 38.186) 38.602 7.913 ( 0.104 0.060 -0.669) 0.680======================= Grid point 127 (41/116) =======================q-point: ( 0.20 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.546 ( -0.000 8.854 8.699) 12.412 0.582 ( -0.000 7.591 9.112) 11.860 0.901 ( -0.000 2.501 10.487) 10.781 1.329 ( -0.000 -2.559 0.145) 2.563 1.618 ( 0.000 -0.448 -3.094) 3.126 1.693 ( -0.000 1.634 3.495) 3.859 2.535 ( 0.000 -3.206 -5.205) 6.113 2.655 ( 0.000 3.102 -3.388) 4.593 3.550 ( -0.000 -0.726 2.956) 3.044 3.613 ( -0.000 1.944 4.094) 4.532 7.844 ( 0.000 -0.812 -3.267) 3.366 8.342 ( 0.000 -19.443 -3.326) 19.726======================= Grid point 128 (42/116) =======================q-point: ( 0.30 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.658 ( -0.896 8.580 7.604) 11.500 0.786 ( 4.003 4.834 9.063) 11.024 1.057 ( 6.994 5.515 4.862) 10.148 1.312 ( -1.285 -1.823 2.752) 3.543 1.530 ( -5.014 -2.374 -0.533) 5.573 1.785 ( 4.278 1.044 1.697) 4.720 2.444 ( -1.867 -3.001 -5.910) 6.886 2.663 ( 0.846 2.365 -3.173) 4.047 3.555 ( -1.224 -0.689 3.226) 3.519 3.679 ( 1.714 1.482 3.299) 4.002 7.793 ( -0.900 -2.248 -6.521) 6.956 8.068 ( -9.308 -14.613 1.384) 17.380======================= Grid point 129 (43/116) =======================q-point: ( 0.40 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.802 ( 2.276 7.397 6.340) 10.004 0.938 ( 2.380 2.087 7.513) 8.152 1.193 ( 0.239 -1.572 0.979) 1.867 1.350 ( 5.089 1.734 0.139) 5.378 1.430 ( -4.391 0.110 2.794) 5.206 1.861 ( 2.459 0.810 1.911) 3.218 2.331 ( -2.666 -2.647 -6.002) 7.081 2.670 ( 0.974 1.288 -3.030) 3.433 3.556 ( -1.216 -0.675 3.297) 3.578 3.738 ( 1.429 0.905 1.975) 2.600 7.591 ( -8.547 -9.478 -8.097) 15.114 7.919 ( -2.678 -2.577 3.878) 5.371======================= Grid point 130 (44/116) =======================q-point: ( 0.50 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.953 ( 1.578 2.229 3.229) 4.229 0.986 ( 0.221 2.221 1.483) 2.680 1.166 ( -1.536 -4.929 5.423) 7.488 1.304 ( -5.350 -0.348 3.104) 6.196 1.542 ( 6.922 4.001 -3.185) 8.606 1.906 ( -0.350 0.616 1.801) 1.936 2.234 ( -0.803 -1.169 -3.963) 4.209 2.667 ( 0.801 0.390 -3.253) 3.372 3.557 ( -1.124 -0.643 3.209) 3.461 3.772 ( 0.722 0.374 0.640) 1.034 7.308 ( -8.920 -7.836 -4.745) 12.786 7.914 ( -0.225 -0.006 1.415) 1.433======================= Grid point 131 (45/116) =======================q-point: (-0.40 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.885 ( -4.286 -3.815 2.111) 6.114 1.086 ( -3.899 -5.115 0.431) 6.446 1.132 ( 4.195 3.598 4.952) 7.420 1.292 ( -3.991 2.902 6.720) 8.337 1.610 ( 3.499 0.845 -6.121) 7.101 1.854 ( -3.732 -1.869 -4.158) 5.892 2.262 ( 4.191 2.258 2.103) 5.205 2.651 ( 0.600 -0.115 -3.629) 3.680 3.559 ( -1.070 -0.614 3.101) 3.337 3.780 ( 0.124 0.050 -0.433) 0.453 7.094 ( -6.869 -4.916 -2.213) 8.732 7.921 ( 0.028 0.201 0.311) 0.371======================= Grid point 132 (46/116) =======================q-point: (-0.30 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.807 ( -4.613 -5.075 5.638) 8.878 0.963 ( -6.043 -4.360 1.784) 7.662 1.236 ( 0.517 0.654 2.232) 2.382 1.339 ( -0.039 5.285 6.359) 8.269 1.543 ( -7.285 -2.059 -3.787) 8.465 1.766 ( 3.601 -0.855 -9.183) 9.900 2.398 ( 5.625 2.543 4.356) 7.555 2.628 ( 0.568 0.006 -3.779) 3.821 3.561 ( -1.028 -0.727 2.977) 3.233 3.773 ( -0.150 0.077 -1.465) 1.475 6.954 ( -5.439 -3.045 1.293) 6.366 7.923 ( -0.073 0.121 -0.278) 0.312======================= Grid point 133 (47/116) =======================q-point: (-0.20 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.714 ( -5.889 -7.482 6.227) 11.377 0.844 ( -7.860 -2.262 2.962) 8.699 1.237 ( -2.410 0.717 2.793) 3.758 1.315 ( -13.007 -3.311 -2.381) 13.631 1.451 ( 3.267 2.033 3.653) 5.305 1.797 ( 6.700 3.027 -8.258) 11.057 2.532 ( 5.119 -0.202 2.013) 5.504 2.620 ( 0.952 1.768 -1.446) 2.475 3.559 ( -0.931 -1.320 2.635) 3.090 3.751 ( -0.625 0.514 -3.539) 3.630 6.905 ( -2.797 -1.759 11.492) 11.957 7.915 ( -0.253 0.145 -1.317) 1.349======================= Grid point 134 (48/116) =======================q-point: (-0.10 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.596 ( -6.516 -7.471 8.057) 12.774 0.697 ( -9.873 -3.464 2.369) 10.728 1.051 ( -16.959 -0.159 3.897) 17.402 1.243 ( 0.118 0.239 1.270) 1.298 1.528 ( 4.271 -2.656 0.999) 5.128 1.870 ( 3.481 6.931 -8.043) 11.173 2.567 ( 3.102 -1.391 -4.050) 5.288 2.683 ( 2.012 1.459 2.881) 3.805 3.545 ( -0.722 -2.745 1.467) 3.195 3.696 ( -2.783 1.505 -5.602) 6.434 7.097 ( 8.583 0.525 31.391) 32.547 7.900 ( 0.151 0.369 -2.121) 2.158======================= Grid point 138 (49/116) =======================q-point: ( 0.30 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.841 ( -0.000 7.481 8.402) 11.250 0.843 ( -0.000 7.337 5.361) 9.087 1.073 ( -0.000 3.815 2.546) 4.587 1.326 ( -0.000 -2.912 2.877) 4.094 1.541 ( 0.000 -2.235 -0.333) 2.259 1.795 ( -0.000 1.146 6.063) 6.170 2.378 ( 0.000 -3.225 -6.652) 7.393 2.653 ( 0.000 2.493 -3.431) 4.241 3.581 ( -0.000 -1.169 2.907) 3.133 3.708 ( -0.000 1.318 3.490) 3.730 7.703 ( 0.000 -6.095 -9.349) 11.160 8.017 ( -0.000 -10.142 0.838) 10.177======================= Grid point 139 (50/116) =======================q-point: ( 0.40 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.919 ( -1.243 7.735 4.894) 9.237 0.984 ( 0.916 1.745 5.872) 6.194 1.150 ( 4.083 1.303 0.083) 4.287 1.302 ( 0.223 -3.847 -0.293) 3.865 1.525 ( -2.555 1.507 3.982) 4.965 1.873 ( 1.427 1.221 6.333) 6.606 2.282 ( -1.178 -2.993 -7.143) 7.834 2.648 ( 0.263 1.720 -3.338) 3.764 3.587 ( -0.594 -1.285 2.884) 3.213 3.748 ( 0.539 0.784 2.407) 2.588 7.521 ( -3.340 -9.471 -9.629) 13.913 7.950 ( -1.508 -3.211 1.877) 4.013======================= Grid point 140 (51/116) =======================q-point: ( 0.50 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.980 ( -1.721 -1.960 1.131) 2.843 1.036 ( 1.206 6.412 3.939) 7.621 1.176 ( -1.430 -6.303 4.321) 7.774 1.304 ( 4.308 0.508 -2.688) 5.104 1.548 ( -2.144 3.450 3.440) 5.323 1.948 ( -0.467 1.412 4.464) 4.705 2.188 ( 0.132 -1.906 -5.382) 5.711 2.637 ( 0.182 0.869 -3.354) 3.469 3.588 ( -0.663 -1.262 2.814) 3.154 3.774 ( 0.252 0.314 0.994) 1.073 7.301 ( -5.084 -7.900 -6.213) 11.264 7.931 ( -0.674 -0.552 1.189) 1.474======================= Grid point 141 (52/116) =======================q-point: ( 0.60 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.925 ( -2.730 -3.891 2.947) 5.592 1.097 ( -3.035 -5.984 1.930) 6.982 1.159 ( 2.113 5.136 4.341) 7.049 1.369 ( 3.698 1.195 0.337) 3.901 1.552 ( -1.731 1.363 -0.539) 2.268 1.897 ( -6.204 -0.950 -2.854) 6.895 2.221 ( 5.108 1.391 1.838) 5.604 2.617 ( 0.066 0.425 -3.312) 3.340 3.588 ( -0.627 -1.246 2.568) 2.922 3.779 ( -0.177 0.116 -0.211) 0.299 7.126 ( -4.837 -4.869 -2.207) 7.209 7.929 ( -0.339 0.015 0.606) 0.694======================= Grid point 142 (53/116) =======================q-point: (-0.30 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.869 ( -3.689 -4.890 5.137) 7.994 1.014 ( -3.586 -3.958 2.819) 6.039 1.248 ( 1.160 1.476 2.638) 3.238 1.449 ( -1.072 3.809 3.065) 5.005 1.523 ( 3.503 -1.149 -5.788) 6.863 1.743 ( -8.087 -0.134 -2.010) 8.334 2.348 ( 6.036 0.804 2.442) 6.561 2.600 ( 0.237 0.988 -2.428) 2.632 3.585 ( -0.626 -1.478 2.000) 2.564 3.769 ( -0.520 0.337 -1.097) 1.259 7.020 ( -3.860 -2.645 2.138) 5.145 7.927 ( -0.423 0.082 0.124) 0.448======================= Grid point 143 (54/116) =======================q-point: (-0.20 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.790 ( -5.352 -5.724 5.867) 9.789 0.947 ( -5.243 -2.120 3.200) 6.498 1.266 ( -1.034 -1.194 0.435) 1.638 1.403 ( 0.248 -2.576 -4.359) 5.069 1.516 ( -7.254 1.414 0.645) 7.419 1.715 ( 3.045 6.029 1.621) 6.946 2.439 ( 4.890 -2.056 -1.447) 5.498 2.621 ( 1.435 2.548 0.849) 3.045 3.569 ( -0.729 -2.155 0.883) 2.440 3.752 ( -1.053 1.025 -1.702) 2.248 7.004 ( -0.555 -1.580 9.270) 9.420 7.916 ( -0.831 0.218 -0.857) 1.214======================= Grid point 144 (55/116) =======================q-point: (-0.10 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.704 ( -5.828 -4.418 8.154) 10.953 0.832 ( -8.836 -2.699 2.169) 9.490 1.215 ( -1.332 -1.139 -2.045) 2.693 1.370 ( -8.139 2.225 4.093) 9.378 1.420 ( 0.804 -3.222 -1.324) 3.575 1.848 ( 3.403 7.398 -1.368) 8.257 2.458 ( 3.860 -2.533 -4.147) 6.206 2.685 ( 1.742 1.547 1.804) 2.947 3.535 ( -0.909 -2.625 -0.226) 2.787 3.727 ( -2.065 1.762 -1.360) 3.036 7.156 ( 8.098 -1.728 18.578) 20.340 7.892 ( -0.987 0.513 -2.004) 2.292======================= Grid point 149 (56/116) =======================q-point: ( 0.40 0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.018 ( -0.000 5.305 1.779) 5.595 1.020 ( -0.000 -1.849 1.692) 2.507 1.146 ( -0.000 2.981 4.619) 5.497 1.252 ( 0.000 -5.275 -0.856) 5.344 1.601 ( -0.000 3.346 3.932) 5.163 1.934 ( -0.000 1.227 8.317) 8.407 2.200 ( 0.000 -2.956 -8.208) 8.725 2.636 ( 0.000 1.611 -3.274) 3.649 3.599 ( -0.000 -1.648 2.529) 3.018 3.769 ( -0.000 0.434 1.927) 1.976 7.385 ( 0.000 -8.822 -8.412) 12.190 7.948 ( -0.000 -1.684 0.949) 1.933======================= Grid point 150 (57/116) =======================q-point: ( 0.50 0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.986 ( -1.103 -3.757 1.528) 4.203 1.092 ( 2.189 4.908 1.395) 5.552 1.171 ( -1.304 -7.263 4.048) 8.417 1.244 ( 1.671 2.773 0.281) 3.250 1.643 ( -2.016 3.160 2.250) 4.372 2.017 ( -0.572 1.676 6.660) 6.891 2.107 ( 0.951 -2.586 -6.895) 7.425 2.622 ( -0.214 1.349 -3.186) 3.467 3.601 ( -0.200 -1.719 2.367) 2.933 3.782 ( -0.043 0.060 0.823) 0.826 7.240 ( -1.918 -6.311 -5.291) 8.456 7.941 ( -0.312 -0.549 0.738) 0.971======================= Grid point 151 (58/116) =======================q-point: ( 0.60 0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.955 ( -1.739 -3.573 4.653) 6.119 1.107 ( -2.196 -5.550 3.183) 6.764 1.208 ( 3.571 5.287 2.939) 7.024 1.282 ( 2.624 -0.945 -1.147) 3.015 1.621 ( -3.966 0.712 -0.750) 4.099 1.963 ( -4.389 0.168 -4.175) 6.060 2.165 ( 4.730 0.363 4.307) 6.407 2.604 ( -0.393 1.403 -2.816) 3.170 3.599 ( -0.305 -1.727 2.050) 2.697 3.782 ( -0.238 -0.068 -0.204) 0.320 7.130 ( -2.664 -3.099 -1.779) 4.458 7.939 ( -0.307 -0.227 0.692) 0.791======================= Grid point 152 (59/116) =======================q-point: (-0.30 0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.929 ( -3.180 -3.515 6.153) 7.767 1.058 ( -2.346 -3.131 4.095) 5.663 1.262 ( -0.088 -1.226 0.904) 1.526 1.376 ( 7.167 1.732 -1.611) 7.547 1.522 ( -4.345 -0.236 -3.645) 5.676 1.873 ( -5.561 1.878 -0.005) 5.870 2.272 ( 4.852 -0.833 2.238) 5.408 2.598 ( 0.054 2.184 -1.416) 2.604 3.590 ( -0.540 -1.906 1.257) 2.346 3.773 ( -0.345 0.194 -0.682) 0.788 7.066 ( -2.683 -0.835 1.091) 3.014 7.937 ( -0.387 -0.240 0.558) 0.720======================= Grid point 153 (60/116) =======================q-point: (-0.20 0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.884 ( -5.018 -3.164 7.205) 9.333 1.032 ( -3.214 -1.167 4.153) 5.380 1.255 ( 0.928 -2.894 0.018) 3.039 1.306 ( -1.894 -5.273 -9.670) 11.176 1.577 ( 2.964 5.727 1.237) 6.566 1.826 ( -4.589 3.290 3.876) 6.849 2.329 ( 3.899 -2.609 -1.412) 4.900 2.631 ( 1.277 2.800 0.721) 3.161 3.565 ( -0.899 -2.206 0.102) 2.384 3.766 ( -0.506 0.735 -0.543) 1.044 7.053 ( -0.531 -0.279 4.168) 4.211 7.929 ( -0.830 -0.123 0.100) 0.845======================= Grid point 154 (61/116) =======================q-point: (-0.10 0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.841 ( -5.615 -1.405 9.658) 11.260 0.971 ( -7.554 -0.905 3.246) 8.271 1.161 ( 0.715 -2.954 -7.418) 8.016 1.273 ( 4.440 -5.036 -1.441) 6.867 1.612 ( -6.445 5.000 2.547) 8.545 1.864 ( 1.261 4.110 1.353) 4.507 2.340 ( 3.433 -2.704 -3.470) 5.580 2.686 ( 1.486 1.861 0.939) 2.560 3.527 ( -0.994 -2.041 -0.260) 2.285 3.760 ( -0.975 1.130 -0.101) 1.496 7.128 ( 5.512 -1.543 7.441) 9.388 7.909 ( -1.502 0.277 -0.396) 1.578======================= Grid point 160 (62/116) =======================q-point: ( 0.50 0.50 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.983 ( -0.000 -3.391 4.453) 5.597 1.105 ( 0.000 2.746 -0.029) 2.746 1.145 ( -0.000 -5.966 3.084) 6.717 1.280 ( -0.000 1.625 2.583) 3.052 1.696 ( 0.000 2.477 -0.198) 2.485 2.004 ( 0.000 -2.512 -9.691) 10.012 2.103 ( -0.000 1.412 9.079) 9.188 2.613 ( 0.000 1.749 -3.120) 3.577 3.604 ( -0.000 -1.861 2.235) 2.908 3.785 ( -0.000 -0.286 -0.001) 0.286 7.175 ( 0.000 -3.278 -2.757) 4.284 7.945 ( -0.000 -0.403 0.565) 0.694======================= Grid point 161 (63/116) =======================q-point: (-0.40 -0.50 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.994 ( -0.980 -2.193 5.858) 6.332 1.116 ( -1.073 -4.299 3.899) 5.901 1.159 ( 4.248 1.092 -0.190) 4.390 1.296 ( -0.942 -0.038 2.421) 2.598 1.668 ( -3.635 -0.141 -3.139) 4.805 1.923 ( 1.827 -1.016 -8.597) 8.848 2.188 ( 0.238 1.017 8.346) 8.411 2.605 ( -0.243 2.299 -2.769) 3.607 3.603 ( -0.232 -1.890 2.047) 2.796 3.778 ( -0.001 -0.458 -0.878) 0.990 7.139 ( -1.358 0.216 -0.260) 1.400 7.943 ( -0.080 -0.563 0.373) 0.680======================= Grid point 162 (64/116) =======================q-point: (-0.30 -0.50 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.997 ( -1.708 -1.537 4.554) 5.101 1.095 ( -1.714 -3.081 4.980) 6.102 1.202 ( 2.536 -4.188 -2.348) 5.430 1.335 ( 1.742 1.841 3.088) 3.995 1.548 ( -4.064 -0.444 -5.425) 6.793 1.899 ( 1.803 0.048 -4.580) 4.922 2.255 ( 0.091 -0.034 5.728) 5.729 2.610 ( 0.154 2.992 -1.513) 3.356 3.592 ( -0.727 -2.015 1.296) 2.504 3.767 ( 0.280 -0.281 -1.087) 1.157 7.123 ( -2.746 2.630 0.703) 3.867 7.938 ( 0.064 -0.899 0.104) 0.907======================= Grid point 163 (65/116) =======================q-point: (-0.20 -0.50 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.988 ( -2.085 -0.965 3.829) 4.465 1.077 ( -1.876 -2.410 3.252) 4.461 1.158 ( 2.011 -6.578 -3.173) 7.575 1.285 ( -5.850 -2.103 -3.811) 7.292 1.575 ( 4.800 4.901 1.315) 6.985 1.894 ( 0.566 -0.026 -1.596) 1.693 2.280 ( -0.438 -0.778 2.362) 2.525 2.642 ( 1.006 3.032 -0.054) 3.195 3.562 ( -1.186 -2.121 0.191) 2.438 3.766 ( 0.501 0.120 -0.543) 0.749 7.106 ( -2.861 2.868 0.327) 4.064 7.931 ( 0.140 -0.955 -0.024) 0.966======================= Grid point 164 (66/116) =======================q-point: (-0.10 -0.50 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.978 ( -0.402 -0.696 0.000) 0.804 1.035 ( -1.321 -2.289 -0.000) 2.643 1.099 ( -2.207 -3.823 -0.000) 4.415 1.169 ( -1.926 -3.336 0.000) 3.852 1.698 ( 2.770 4.799 -0.000) 5.541 1.890 ( -0.127 -0.219 0.000) 0.253 2.275 ( -0.309 -0.535 -0.000) 0.618 2.687 ( 1.221 2.115 0.000) 2.442 3.524 ( -1.043 -1.806 0.000) 2.085 3.774 ( 0.240 0.415 0.000) 0.480 7.102 ( 0.506 0.877 0.000) 1.012 7.923 ( -0.302 -0.522 0.000) 0.603======================= Grid point 172 (67/116) =======================q-point: (-0.40 -0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.021 ( -0.000 -1.738 1.861) 2.546 1.121 ( 0.000 -0.547 -0.811) 0.978 1.133 ( -0.000 -3.312 6.848) 7.606 1.322 ( -0.000 -0.814 3.702) 3.790 1.674 ( 0.000 -1.792 -3.295) 3.751 1.802 ( 0.000 -1.160 -10.489) 10.553 2.270 ( -0.000 1.249 8.256) 8.350 2.609 ( 0.000 3.121 -2.729) 4.146 3.605 ( -0.000 -1.934 2.270) 2.982 3.760 ( 0.000 -0.792 -1.839) 2.002 7.174 ( -0.000 4.097 0.897) 4.194 7.936 ( 0.000 -1.146 -0.361) 1.202======================= Grid point 173 (68/116) =======================q-point: (-0.30 -0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.994 ( 0.175 -2.970 -2.112) 3.649 1.109 ( 1.380 -4.138 -2.312) 4.937 1.158 ( -1.749 -2.239 8.109) 8.593 1.361 ( 0.972 0.595 4.941) 5.071 1.560 ( -4.497 -2.111 -5.941) 7.745 1.775 ( 5.335 -0.991 -7.550) 9.297 2.332 ( -1.502 1.022 7.021) 7.252 2.623 ( 0.275 3.666 -1.991) 4.181 3.599 ( -0.861 -2.058 1.938) 2.955 3.740 ( 0.779 -0.825 -2.090) 2.379 7.214 ( -2.400 6.887 -0.276) 7.298 7.918 ( 0.328 -1.766 -0.940) 2.027======================= Grid point 174 (69/116) =======================q-point: (-0.20 -0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.941 ( 0.728 -4.396 -5.480) 7.063 1.039 ( 0.798 -7.466 -3.913) 8.467 1.163 ( -3.031 -1.547 7.272) 8.028 1.362 ( -5.790 0.692 -0.115) 5.832 1.521 ( 5.652 -0.434 -0.170) 5.671 1.805 ( 5.189 0.014 -4.744) 7.031 2.352 ( -3.197 1.136 5.067) 6.098 2.653 ( 0.781 3.308 -0.960) 3.532 3.568 ( -1.637 -2.163 0.666) 2.793 3.741 ( 1.615 -0.569 -0.940) 1.954 7.203 ( -4.884 6.951 -4.141) 9.450 7.906 ( 0.996 -1.824 -0.436) 2.123======================= Grid point 183 (70/116) =======================q-point: (-0.30 -0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.931 ( 0.000 -4.812 -3.316) 5.843 1.036 ( 0.000 -5.769 -3.150) 6.573 1.211 ( -0.000 -2.545 6.085) 6.596 1.385 ( -0.000 -2.288 4.090) 4.686 1.549 ( 0.000 -2.405 -2.824) 3.709 1.645 ( 0.000 1.872 -8.954) 9.148 2.413 ( -0.000 1.124 6.768) 6.861 2.639 ( 0.000 4.116 -2.205) 4.670 3.609 ( -0.000 -2.151 3.050) 3.732 3.699 ( 0.000 -1.211 -3.263) 3.480 7.300 ( 0.000 10.119 -4.639) 11.132 7.886 ( 0.000 -2.269 -1.052) 2.501======================= Grid point 184 (71/116) =======================q-point: (-0.20 -0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.848 ( -0.755 -6.074 -4.824) 7.794 0.929 ( -0.518 -8.778 -4.234) 9.760 1.219 ( -0.275 -2.742 3.521) 4.472 1.375 ( 4.932 -7.835 -3.394) 9.860 1.480 ( -6.316 2.715 1.189) 6.977 1.698 ( 6.611 4.083 -1.989) 8.021 2.456 ( -2.376 1.436 5.574) 6.228 2.664 ( 0.488 3.637 -1.882) 4.124 3.588 ( -2.382 -2.260 1.383) 3.563 3.690 ( 2.638 -1.247 -1.035) 3.096 7.295 ( -4.040 10.083 -12.968) 16.916 7.872 ( 0.829 -1.623 0.942) 2.051======================= Grid point 194 (72/116) =======================q-point: (-0.20 -0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.765 ( 0.000 -7.247 -3.761) 8.165 0.809 ( 0.000 -9.891 -6.009) 11.573 1.141 ( 0.000 -13.428 -1.864) 13.557 1.259 ( 0.000 -1.528 -2.528) 2.954 1.580 ( 0.000 3.472 -5.826) 6.782 1.685 ( -0.000 5.249 10.131) 11.410 2.535 ( -0.000 1.440 5.462) 5.649 2.675 ( 0.000 3.636 -2.791) 4.583 3.614 ( 0.000 -1.548 -3.905) 4.201 3.634 ( -0.000 -2.483 5.818) 6.326 7.276 ( 0.000 10.829 -24.764) 27.028 7.874 ( -0.000 -0.161 2.849) 2.854======================= Grid point 229 (73/116) =======================q-point: ( 0.20 0.20 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.559 ( -0.000 0.000 9.601) 9.601 0.559 ( -0.000 0.000 9.601) 9.601 0.959 ( -0.000 0.000 7.872) 7.872 1.357 ( -0.000 0.000 1.916) 1.916 1.665 ( -0.000 0.000 2.714) 2.714 1.665 ( -0.000 0.000 2.714) 2.714 2.558 ( 0.000 -0.000 -4.741) 4.741 2.558 ( 0.000 -0.000 -4.741) 4.741 3.610 ( -0.000 0.000 4.270) 4.270 3.610 ( -0.000 0.000 4.270) 4.270 7.820 ( 0.000 -0.000 -4.602) 4.602 8.439 ( 0.000 -0.000 -13.440) 13.440======================= Grid point 230 (74/116) =======================q-point: ( 0.30 0.20 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.627 ( 1.757 1.014 8.642) 8.877 0.761 ( 8.011 4.625 7.765) 12.078 1.037 ( 2.653 1.531 5.531) 6.322 1.369 ( -1.510 -0.872 4.719) 5.031 1.594 ( -5.020 -2.898 2.376) 6.265 1.770 ( 3.564 2.058 3.157) 5.187 2.448 ( -3.258 -1.881 -5.751) 6.872 2.588 ( 2.954 1.705 -4.315) 5.500 3.607 ( -1.757 -1.014 4.367) 4.815 3.682 ( 1.765 1.019 3.717) 4.239 7.765 ( -1.119 -0.646 -6.895) 7.015 8.225 ( -9.100 -5.254 -8.825) 13.722======================= Grid point 231 (75/116) =======================q-point: ( 0.40 0.20 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.760 ( 4.356 2.515 7.024) 8.640 0.961 ( 3.659 2.113 7.205) 8.352 1.161 ( 6.303 3.639 -0.194) 7.281 1.375 ( -1.162 -0.671 5.724) 5.879 1.492 ( -6.211 -3.586 2.597) 7.628 1.859 ( 2.277 1.315 3.420) 4.314 2.328 ( -3.350 -1.934 -6.052) 7.183 2.611 ( 2.406 1.389 -4.184) 5.022 3.605 ( -1.687 -0.974 4.302) 4.723 3.740 ( 1.202 0.694 2.338) 2.719 7.626 ( -5.872 -3.390 -10.737) 12.699 8.005 ( -6.284 -3.628 -0.323) 7.263======================= Grid point 232 (76/116) =======================q-point: ( 0.50 0.20 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.917 ( 5.486 3.168 5.238) 8.220 1.008 ( -2.048 -1.182 2.018) 3.109 1.270 ( 1.549 0.894 5.136) 5.439 1.374 ( -7.002 -4.043 3.680) 8.884 1.439 ( 4.830 2.789 -1.241) 5.714 1.916 ( 0.094 0.054 2.501) 2.503 2.223 ( -1.623 -0.937 -4.095) 4.504 2.620 ( 1.635 0.944 -4.368) 4.758 3.604 ( -1.585 -0.915 4.120) 4.508 3.770 ( 0.492 0.284 0.735) 0.929 7.379 ( -8.628 -4.981 -7.763) 12.630 7.936 ( -1.665 -0.961 1.303) 2.322======================= Grid point 233 (77/116) =======================q-point: ( 0.60 0.20 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.959 ( -3.489 -2.014 2.861) 4.941 1.065 ( 4.605 2.659 2.122) 5.725 1.265 ( -6.272 -3.621 7.005) 10.076 1.310 ( -1.992 -1.150 6.244) 6.654 1.519 ( 4.892 2.825 -6.140) 8.344 1.860 ( -4.575 -2.641 -4.175) 6.733 2.241 ( 3.777 2.181 2.763) 5.163 2.611 ( 0.940 0.543 -4.678) 4.803 3.604 ( -1.457 -0.841 3.949) 4.292 3.774 ( -0.067 -0.039 -0.785) 0.789 7.164 ( -7.183 -4.147 -2.650) 8.707 7.926 ( -0.438 -0.253 0.696) 0.860======================= Grid point 234 (78/116) =======================q-point: (-0.30 0.20 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.914 ( -3.671 -2.120 4.468) 6.159 1.064 ( -5.190 -2.996 1.434) 6.162 1.299 ( -2.940 -1.697 5.080) 6.110 1.303 ( 2.946 1.701 8.601) 9.249 1.535 ( -0.266 -0.153 -4.751) 4.761 1.704 ( -3.124 -1.803 -8.937) 9.637 2.385 ( 5.697 3.289 5.315) 8.457 2.587 ( 0.583 0.336 -4.983) 5.028 3.606 ( -1.328 -0.767 3.877) 4.170 3.756 ( -0.421 -0.243 -2.444) 2.492 7.035 ( -4.853 -2.802 3.366) 6.537 7.920 ( -0.375 -0.216 -0.181) 0.469======================= Grid point 235 (79/116) =======================q-point: (-0.20 0.20 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.859 ( -4.977 -2.873 3.921) 6.957 0.943 ( -7.691 -4.440 4.150) 9.802 1.274 ( -2.429 -1.402 3.061) 4.152 1.382 ( -10.110 -5.837 -0.910) 11.710 1.449 ( 4.163 2.404 6.944) 8.445 1.658 ( 4.816 2.781 -10.258) 11.669 2.548 ( 5.212 3.009 5.093) 7.884 2.559 ( 0.689 0.398 -5.260) 5.320 3.610 ( -1.270 -0.733 3.882) 4.150 3.713 ( -1.010 -0.583 -4.710) 4.853 7.035 ( -0.478 -0.276 13.210) 13.222 7.903 ( -0.605 -0.349 -1.590) 1.736======================= Grid point 240 (80/116) =======================q-point: ( 0.30 0.30 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.753 ( -0.000 7.282 7.598) 10.524 0.768 ( -0.000 5.306 5.968) 7.986 1.073 ( -0.000 0.349 5.387) 5.398 1.413 ( -0.000 -1.984 5.801) 6.131 1.622 ( -0.000 -5.190 2.633) 5.820 1.797 ( -0.000 3.438 5.050) 6.109 2.397 ( 0.000 -4.227 -6.068) 7.395 2.555 ( 0.000 4.139 -4.697) 6.260 3.643 ( -0.000 -2.014 4.184) 4.643 3.711 ( -0.000 1.489 3.715) 4.002 7.700 ( 0.000 -2.206 -8.980) 9.247 8.156 ( 0.000 -6.855 -8.420) 10.858======================= Grid point 241 (81/116) =======================q-point: ( 0.40 0.30 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.827 ( -0.641 6.261 5.676) 8.475 0.968 ( 5.920 5.679 5.377) 9.809 1.116 ( 1.842 0.372 1.137) 2.196 1.422 ( -1.240 -4.288 5.812) 7.329 1.572 ( -3.628 -3.215 3.928) 6.240 1.884 ( 1.182 2.627 5.471) 6.183 2.292 ( -1.603 -3.790 -6.406) 7.614 2.566 ( 1.253 3.284 -4.704) 5.872 3.649 ( -0.917 -1.933 4.059) 4.588 3.753 ( 0.425 0.797 2.571) 2.725 7.565 ( -2.617 -4.760 -11.119) 12.375 8.026 ( -2.676 -4.263 -2.705) 5.714======================= Grid point 242 (82/116) =======================q-point: ( 0.50 0.30 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.939 ( 2.156 5.924 4.369) 7.671 1.046 ( -1.663 -1.806 2.996) 3.873 1.223 ( 7.345 4.138 -0.653) 8.456 1.381 ( -1.993 -7.984 4.768) 9.510 1.531 ( -4.572 1.201 4.730) 6.688 1.951 ( -0.808 1.437 3.229) 3.625 2.193 ( -0.434 -2.445 -4.041) 4.743 2.573 ( 1.175 2.170 -4.832) 5.426 3.647 ( -1.063 -1.833 3.883) 4.423 3.776 ( -0.042 0.259 0.994) 1.028 7.369 ( -4.789 -5.634 -8.650) 11.379 7.959 ( -1.508 -1.505 0.317) 2.154======================= Grid point 243 (83/116) =======================q-point: ( 0.60 0.30 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.011 ( -2.520 -2.558 3.394) 4.941 1.062 ( 2.533 5.332 2.225) 6.308 1.307 ( -2.413 -8.811 7.277) 11.680 1.346 ( 5.264 1.437 -1.471) 5.651 1.512 ( -4.015 2.837 2.331) 5.441 1.889 ( -5.550 -1.465 -4.467) 7.274 2.220 ( 4.113 1.165 3.634) 5.611 2.565 ( 0.767 1.380 -4.956) 5.201 3.644 ( -0.989 -1.782 3.606) 4.142 3.774 ( -0.596 0.039 -0.529) 0.798 7.193 ( -4.542 -4.412 -3.672) 7.320 7.939 ( -0.769 -0.465 0.872) 1.252======================= Grid point 244 (84/116) =======================q-point: (-0.30 0.30 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.976 ( -2.804 -2.594 3.900) 5.459 1.107 ( -2.224 -0.683 1.142) 2.592 1.297 ( 1.106 -4.294 8.255) 9.370 1.414 ( 1.815 1.770 1.412) 2.902 1.484 ( -1.214 0.951 -3.297) 3.640 1.727 ( -7.609 -0.826 -4.017) 8.643 2.355 ( 5.880 1.500 4.623) 7.629 2.547 ( 0.405 1.508 -4.574) 4.833 3.640 ( -0.764 -1.991 3.093) 3.757 3.751 ( -1.179 0.270 -1.790) 2.160 7.092 ( -2.610 -2.736 1.694) 4.143 7.930 ( -0.890 -0.255 0.516) 1.060======================= Grid point 245 (85/116) =======================q-point: (-0.20 0.30 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.925 ( -3.949 -3.548 3.478) 6.347 1.038 ( -5.267 -3.615 3.514) 7.291 1.308 ( -2.519 -2.810 0.219) 3.780 1.429 ( 1.496 -2.709 1.479) 3.430 1.478 ( -0.225 1.391 -4.029) 4.268 1.624 ( -4.052 4.926 2.942) 7.024 2.462 ( 4.173 -1.835 -2.147) 5.039 2.565 ( 2.223 4.036 1.058) 4.727 3.628 ( -0.474 -2.880 1.389) 3.232 3.716 ( -2.024 1.191 -1.719) 2.910 7.104 ( 2.074 -0.797 8.051) 8.352 7.909 ( -1.556 -0.270 -0.411) 1.632======================= Grid point 251 (86/116) =======================q-point: ( 0.40 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.934 ( -0.000 5.215 2.233) 5.673 1.015 ( -0.000 8.375 4.800) 9.653 1.107 ( -0.000 -1.704 1.181) 2.073 1.422 ( -0.000 -7.736 5.631) 9.568 1.612 ( -0.000 -1.269 4.464) 4.641 1.953 ( -0.000 3.155 6.353) 7.093 2.210 ( 0.000 -4.512 -6.714) 8.090 2.552 ( 0.000 3.660 -4.870) 6.092 3.665 ( -0.000 -2.446 3.616) 4.366 3.777 ( -0.000 0.455 2.041) 2.091 7.447 ( 0.000 -5.949 -10.419) 11.998 7.992 ( 0.000 -2.776 -1.562) 3.185======================= Grid point 252 (87/116) =======================q-point: ( 0.50 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.002 ( 1.093 5.680 1.939) 6.100 1.071 ( -1.005 -2.717 2.860) 4.071 1.168 ( 3.626 5.605 0.317) 6.683 1.379 ( -1.474 -9.078 6.803) 11.440 1.624 ( -1.943 0.511 3.205) 3.783 2.011 ( -1.777 1.621 0.534) 2.464 2.132 ( 1.272 -2.903 -1.057) 3.341 2.546 ( 0.300 3.023 -5.017) 5.865 3.667 ( -0.379 -2.511 3.348) 4.202 3.789 ( -0.271 -0.018 0.843) 0.886 7.302 ( -1.870 -5.559 -7.406) 9.447 7.962 ( -0.479 -1.176 -0.013) 1.270======================= Grid point 253 (88/116) =======================q-point: ( 0.60 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.048 ( -1.643 -2.585 3.484) 4.639 1.105 ( 2.059 6.231 2.194) 6.919 1.242 ( 3.379 -0.940 -1.379) 3.768 1.337 ( -1.436 -6.501 7.750) 10.217 1.606 ( -3.292 0.362 0.920) 3.437 1.922 ( -4.002 -0.525 -6.113) 7.325 2.199 ( 3.443 0.519 5.843) 6.802 2.536 ( 0.241 2.493 -4.870) 5.476 3.662 ( -0.543 -2.504 2.927) 3.890 3.782 ( -0.676 -0.156 -0.328) 0.767 7.178 ( -2.338 -3.921 -3.385) 5.683 7.952 ( -0.423 -0.435 0.720) 0.942======================= Grid point 254 (89/116) =======================q-point: (-0.30 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.024 ( -2.255 -2.281 3.594) 4.817 1.157 ( -2.468 -0.040 2.562) 3.558 1.303 ( 4.098 0.027 3.750) 5.555 1.336 ( 2.204 -2.638 1.257) 3.660 1.519 ( -4.761 -2.675 -3.838) 6.675 1.827 ( -4.687 2.445 -1.165) 5.413 2.307 ( 4.253 -0.372 3.651) 5.617 2.530 ( 0.522 2.989 -3.260) 4.453 3.648 ( -0.711 -2.690 1.851) 3.342 3.763 ( -0.964 0.223 -0.775) 1.257 7.104 ( -1.430 -2.296 0.063) 2.706 7.947 ( -0.656 -0.271 0.742) 1.027======================= Grid point 255 (90/116) =======================q-point: (-0.20 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.987 ( -3.420 -2.273 3.647) 5.492 1.114 ( -3.961 -2.597 3.986) 6.190 1.304 ( -3.492 -3.877 -6.101) 8.028 1.348 ( 2.416 -4.513 0.130) 5.121 1.471 ( 2.687 4.450 0.046) 5.198 1.792 ( -5.100 3.903 4.132) 7.637 2.362 ( 3.199 -2.290 -2.211) 4.513 2.573 ( 2.177 3.742 0.723) 4.389 3.615 ( -1.001 -2.909 -0.004) 3.077 3.747 ( -1.129 0.850 -0.027) 1.414 7.100 ( 1.963 -1.218 2.895) 3.704 7.933 ( -1.396 -0.231 0.374) 1.464======================= Grid point 262 (91/116) =======================q-point: ( 0.50 0.50 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.038 ( -0.000 4.181 0.084) 4.182 1.078 ( -0.000 -2.925 3.729) 4.739 1.204 ( -0.000 4.320 0.731) 4.381 1.371 ( -0.000 -7.991 8.319) 11.536 1.661 ( -0.000 0.728 1.055) 1.281 1.978 ( 0.000 -2.853 -8.933) 9.378 2.149 ( -0.000 1.202 8.001) 8.091 2.532 ( 0.000 3.155 -5.287) 6.157 3.671 ( -0.000 -2.677 3.102) 4.097 3.793 ( -0.000 -0.477 0.006) 0.477 7.219 ( 0.000 -4.333 -4.687) 6.383 7.958 ( -0.000 -0.588 0.323) 0.671======================= Grid point 263 (92/116) =======================q-point: ( 0.60 0.50 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.071 ( -0.658 -1.762 2.430) 3.072 1.110 ( 3.727 3.216 0.786) 4.985 1.226 ( -0.903 -0.278 2.010) 2.221 1.365 ( -1.211 -5.534 7.644) 9.515 1.648 ( -2.694 -0.359 -1.395) 3.055 1.879 ( 0.710 -1.830 -8.389) 8.616 2.233 ( 0.514 1.277 7.770) 7.891 2.520 ( 0.168 3.256 -5.115) 6.066 3.668 ( -0.398 -2.652 2.784) 3.866 3.781 ( -0.219 -0.674 -0.901) 1.147 7.153 ( -1.031 -2.365 -1.850) 3.174 7.957 ( -0.093 -0.413 0.489) 0.647======================= Grid point 264 (93/116) =======================q-point: (-0.30 -0.50 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.055 ( -1.002 -2.018 1.533) 2.725 1.201 ( 1.024 -2.492 0.552) 2.750 1.235 ( 2.434 2.710 2.908) 4.661 1.353 ( -1.393 -3.630 6.013) 7.160 1.528 ( -5.179 -2.975 -6.234) 8.633 1.855 ( 1.785 1.156 -3.163) 3.811 2.299 ( 0.189 -0.011 4.652) 4.656 2.526 ( 0.985 3.814 -2.975) 4.936 3.650 ( -1.052 -2.701 1.617) 3.319 3.765 ( -0.052 -0.377 -0.893) 0.971 7.110 ( -1.466 -0.802 -0.288) 1.696 7.954 ( -0.109 -0.568 0.281) 0.644======================= Grid point 265 (94/116) =======================q-point: (-0.20 -0.50 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.027 ( -1.019 -1.765 0.000) 2.038 1.160 ( -2.062 -3.571 0.000) 4.123 1.269 ( -2.142 -3.711 -0.000) 4.285 1.312 ( -2.558 -4.430 -0.000) 5.116 1.470 ( 3.015 5.222 0.000) 6.029 1.877 ( 0.692 1.199 -0.000) 1.384 2.308 ( -0.529 -0.916 -0.000) 1.057 2.576 ( 2.094 3.628 0.000) 4.189 3.610 ( -1.513 -2.620 0.000) 3.026 3.761 ( 0.080 0.139 -0.000) 0.160 7.087 ( -0.231 -0.399 0.000) 0.461 7.946 ( -0.352 -0.609 0.000) 0.703======================= Grid point 274 (95/116) =======================q-point: (-0.40 -0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.076 ( -0.000 -2.754 0.836) 2.878 1.097 ( 0.000 2.461 -0.447) 2.501 1.258 ( -0.000 -1.189 5.324) 5.456 1.388 ( -0.000 -4.112 6.019) 7.289 1.670 ( 0.000 -0.287 -0.916) 0.960 1.755 ( 0.000 -3.147 -10.670) 11.124 2.310 ( -0.000 1.507 7.806) 7.950 2.508 ( 0.000 3.967 -5.409) 6.708 3.671 ( -0.000 -2.531 2.954) 3.890 3.762 ( 0.000 -1.075 -1.877) 2.163 7.140 ( 0.000 -0.181 -0.522) 0.552 7.954 ( -0.000 -0.789 0.049) 0.790======================= Grid point 275 (96/116) =======================q-point: (-0.30 -0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.040 ( -0.305 -3.112 -1.191) 3.346 1.136 ( 2.802 -0.341 -1.123) 3.038 1.292 ( -0.995 -1.603 8.092) 8.309 1.387 ( -0.896 -1.823 3.291) 3.867 1.540 ( -6.123 -2.399 -6.959) 9.575 1.749 ( 6.147 -1.644 -4.993) 8.088 2.366 ( -1.937 1.164 5.558) 6.000 2.519 ( 1.394 4.559 -3.574) 5.959 3.660 ( -1.343 -2.455 2.003) 3.441 3.742 ( 0.865 -1.000 -1.643) 2.109 7.132 ( -1.328 1.345 -0.914) 2.099 7.944 ( 0.186 -1.316 -0.403) 1.388======================= Grid point 285 (97/116) =======================q-point: (-0.30 -0.30 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.995 ( 0.000 -4.117 -2.197) 4.666 1.096 ( 0.000 -2.262 -1.194) 2.558 1.339 ( -0.000 -4.802 6.421) 8.018 1.414 ( -0.000 2.302 3.510) 4.198 1.542 ( 0.000 0.078 -10.623) 10.623 1.597 ( 0.000 -5.142 -1.782) 5.442 2.449 ( -0.000 0.941 6.469) 6.537 2.515 ( 0.000 5.745 -4.877) 7.536 3.678 ( -0.000 -2.103 3.479) 4.065 3.696 ( 0.000 -1.368 -3.306) 3.578 7.147 ( 0.000 2.559 -3.724) 4.519 7.922 ( 0.000 -1.903 -0.478) 1.962======================= Grid point 342 (98/116) =======================q-point: ( 0.30 0.30 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 110Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.751 ( -0.000 0.000 6.125) 6.125 0.751 ( -0.000 0.000 6.125) 6.125 1.120 ( -0.000 0.000 5.511) 5.511 1.484 ( -0.000 0.000 6.908) 6.908 1.754 ( -0.000 0.000 4.551) 4.551 1.754 ( -0.000 0.000 4.551) 4.551 2.432 ( 0.000 -0.000 -5.549) 5.549 2.432 ( 0.000 -0.000 -5.549) 5.549 3.712 ( -0.000 0.000 3.872) 3.872 3.712 ( -0.000 0.000 3.872) 3.872 7.644 ( 0.000 -0.000 -10.167) 10.167 8.139 ( 0.000 -0.000 -9.497) 9.497======================= Grid point 343 (99/116) =======================q-point: ( 0.40 0.30 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.801 ( 1.555 0.898 5.424) 5.714 0.898 ( 7.639 4.411 3.513) 9.495 1.144 ( -1.001 -0.578 2.664) 2.904 1.523 ( -1.709 -0.987 7.172) 7.438 1.681 ( -5.611 -3.239 4.822) 8.076 1.878 ( 3.186 1.839 5.112) 6.298 2.304 ( -3.624 -2.092 -5.821) 7.169 2.468 ( 3.513 2.028 -5.408) 6.760 3.711 ( -1.598 -0.923 3.878) 4.295 3.762 ( 0.665 0.384 2.629) 2.739 7.530 ( -2.444 -1.411 -11.262) 11.610 8.046 ( -2.285 -1.319 -4.968) 5.625======================= Grid point 344 (100/116) =======================q-point: ( 0.50 0.30 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.896 ( 3.514 2.029 3.928) 5.648 1.081 ( 3.737 2.157 2.892) 5.195 1.142 ( 2.921 1.687 -0.673) 3.440 1.525 ( -2.899 -1.674 5.692) 6.603 1.597 ( -6.165 -3.559 6.022) 9.324 1.955 ( 0.261 0.151 2.060) 2.082 2.200 ( -1.687 -0.974 -2.775) 3.391 2.492 ( 2.757 1.592 -5.569) 6.414 3.707 ( -1.666 -0.962 3.745) 4.210 3.782 ( -0.178 -0.103 1.018) 1.039 7.370 ( -4.250 -2.454 -9.104) 10.342 7.980 ( -1.547 -0.893 -1.021) 2.057======================= Grid point 345 (101/116) =======================q-point: ( 0.60 0.30 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.004 ( 4.104 2.369 1.996) 5.142 1.076 ( -2.693 -1.555 3.199) 4.461 1.277 ( 6.830 3.943 -2.212) 8.191 1.498 ( -3.149 -1.818 4.017) 5.418 1.523 ( -5.899 -3.406 8.214) 10.671 1.884 ( -4.573 -2.640 -5.941) 7.949 2.230 ( 2.919 1.685 4.907) 5.953 2.495 ( 1.895 1.094 -5.837) 6.233 3.701 ( -1.600 -0.924 3.561) 4.012 3.772 ( -0.854 -0.493 -0.641) 1.176 7.222 ( -4.019 -2.320 -4.608) 6.540 7.955 ( -0.824 -0.476 0.550) 1.099======================= Grid point 346 (102/116) =======================q-point: (-0.30 0.30 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.043 ( -2.903 -1.676 3.012) 4.506 1.087 ( 2.266 1.308 0.380) 2.644 1.371 ( 4.202 2.426 -3.485) 5.974 1.452 ( -3.755 -2.168 1.652) 4.640 1.492 ( -3.704 -2.139 10.633) 11.461 1.719 ( -5.339 -3.082 -5.669) 8.375 2.362 ( 4.704 2.716 6.153) 8.207 2.479 ( 1.176 0.679 -6.138) 6.286 3.697 ( -1.407 -0.813 3.408) 3.775 3.736 ( -1.371 -0.791 -2.256) 2.756 7.135 ( -2.047 -1.182 -0.121) 2.367 7.944 ( -0.933 -0.539 0.763) 1.320======================= Grid point 353 (103/116) =======================q-point: ( 0.40 0.40 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.872 ( -0.000 3.346 2.714) 4.309 0.892 ( -0.000 6.842 3.826) 7.838 1.160 ( -0.000 -1.632 1.598) 2.284 1.575 ( -0.000 -2.990 6.507) 7.161 1.723 ( -0.000 -5.915 5.231) 7.896 1.926 ( -0.000 4.420 4.979) 6.658 2.251 ( 0.000 -4.905 -5.429) 7.316 2.430 ( 0.000 4.702 -5.597) 7.310 3.737 ( -0.000 -2.022 3.289) 3.861 3.784 ( -0.000 0.623 2.128) 2.217 7.441 ( 0.000 -2.692 -10.511) 10.850 8.012 ( 0.000 -1.464 -3.480) 3.775======================= Grid point 354 (104/116) =======================q-point: ( 0.50 0.40 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.923 ( 0.708 4.302 2.300) 4.930 1.039 ( 5.529 6.666 1.147) 8.736 1.147 ( -0.985 -1.852 1.780) 2.751 1.571 ( -1.629 -5.003 5.285) 7.457 1.690 ( -3.009 -4.110 5.364) 7.397 1.982 ( -1.251 1.334 -0.398) 1.872 2.178 ( 0.435 -2.353 -0.266) 2.408 2.437 ( 1.292 3.742 -5.845) 7.059 3.738 ( -0.603 -2.078 3.021) 3.716 3.796 ( -0.468 -0.009 0.850) 0.970 7.321 ( -1.773 -3.226 -7.724) 8.556 7.977 ( -0.422 -0.818 -1.153) 1.476======================= Grid point 355 (105/116) =======================q-point: ( 0.60 0.40 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.006 ( 2.103 4.848 1.371) 5.460 1.121 ( -1.726 -1.772 2.810) 3.743 1.190 ( 5.902 3.971 -1.206) 7.215 1.529 ( -2.217 -5.629 5.175) 7.962 1.646 ( -3.869 -2.818 5.160) 7.038 1.888 ( -4.407 -1.527 -6.871) 8.304 2.236 ( 2.951 0.797 5.950) 6.689 2.440 ( 1.210 2.855 -5.988) 6.743 3.730 ( -0.770 -2.179 2.612) 3.488 3.783 ( -1.167 -0.253 -0.402) 1.260 7.212 ( -2.244 -2.819 -3.874) 5.291 7.963 ( -0.306 -0.341 0.166) 0.487======================= Grid point 356 (106/116) =======================q-point: (-0.30 0.40 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.074 ( -0.370 0.350 1.091) 1.204 1.108 ( -0.738 2.720 1.657) 3.269 1.284 ( 4.769 0.866 -2.550) 5.477 1.481 ( -2.592 -4.640 2.824) 6.018 1.580 ( -3.555 -5.780 2.856) 7.362 1.769 ( -4.530 2.189 -1.923) 5.386 2.343 ( 3.871 -0.234 3.567) 5.269 2.440 ( 1.045 3.469 -3.630) 5.129 3.710 ( -0.929 -2.586 0.678) 2.830 3.755 ( -1.564 0.156 -0.028) 1.572 7.141 ( -1.295 -1.886 -0.766) 2.412 7.958 ( -0.532 -0.294 0.469) 0.767======================= Grid point 364 (107/116) =======================q-point: ( 0.50 0.50 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.963 ( -0.000 3.833 0.356) 3.850 1.080 ( -0.000 8.007 1.299) 8.111 1.154 ( -0.000 -1.855 2.243) 2.911 1.573 ( -0.000 -5.987 4.943) 7.763 1.710 ( -0.000 -4.254 4.370) 6.099 1.964 ( 0.000 -2.508 -6.750) 7.201 2.185 ( -0.000 0.993 5.839) 5.923 2.417 ( 0.000 4.065 -6.183) 7.400 3.743 ( -0.000 -2.369 2.595) 3.514 3.802 ( -0.000 -0.496 0.020) 0.497 7.252 ( 0.000 -3.320 -4.918) 5.934 7.968 ( 0.000 -0.380 -0.394) 0.547======================= Grid point 365 (108/116) =======================q-point: ( 0.60 0.50 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.021 ( 2.429 4.383 -0.021) 5.011 1.140 ( -0.387 -1.681 1.643) 2.383 1.173 ( 1.016 5.339 0.366) 5.447 1.546 ( -1.320 -5.612 4.440) 7.277 1.689 ( -2.247 -4.262 3.417) 5.907 1.858 ( -0.999 -2.922 -7.472) 8.085 2.264 ( 0.974 1.703 6.693) 6.975 2.408 ( 0.751 3.716 -5.980) 7.081 3.736 ( -0.548 -2.421 2.087) 3.242 3.788 ( -0.472 -0.787 -0.829) 1.237 7.187 ( -0.997 -2.797 -1.867) 3.508 7.964 ( -0.040 -0.139 0.108) 0.181======================= Grid point 366 (109/116) =======================q-point: (-0.30 -0.50 -0.70)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.088 ( 0.154 0.266 0.000) 0.308 1.147 ( 2.165 3.751 0.000) 4.331 1.222 ( 0.690 1.195 0.000) 1.379 1.493 ( -2.728 -4.725 0.000) 5.456 1.585 ( -3.948 -6.837 -0.000) 7.895 1.817 ( 0.536 0.929 0.000) 1.072 2.319 ( 0.285 0.493 -0.000) 0.570 2.436 ( 2.163 3.746 0.000) 4.325 3.707 ( -1.433 -2.482 0.000) 2.866 3.769 ( -0.341 -0.591 -0.000) 0.683 7.138 ( -1.253 -2.170 0.000) 2.505 7.962 ( -0.134 -0.231 0.000) 0.267======================= Grid point 376 (110/116) =======================q-point: (-0.40 -0.40 -0.70)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.031 ( 0.000 3.874 -0.555) 3.913 1.128 ( 0.000 -2.589 -0.360) 2.614 1.231 ( -0.000 5.692 1.498) 5.886 1.536 ( -0.000 -5.043 2.618) 5.682 1.714 ( -0.000 -3.805 5.441) 6.639 1.747 ( 0.000 -4.830 -9.697) 10.833 2.337 ( -0.000 2.187 7.189) 7.514 2.384 ( 0.000 3.913 -6.685) 7.746 3.738 ( -0.000 -2.254 2.178) 3.135 3.769 ( 0.000 -1.296 -1.934) 2.328 7.164 ( -0.000 -2.344 0.115) 2.347 7.964 ( 0.000 -0.246 -0.039) 0.249======================= Grid point 457 (111/116) =======================q-point: ( 0.40 0.40 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.858 ( -0.000 0.000 2.743) 2.743 0.858 ( -0.000 0.000 2.743) 2.743 1.185 ( -0.000 0.000 1.125) 1.125 1.647 ( -0.000 0.000 4.592) 4.592 1.877 ( -0.000 0.000 5.162) 5.162 1.877 ( -0.000 0.000 5.162) 5.162 2.296 ( 0.000 -0.000 -5.344) 5.344 2.296 ( 0.000 -0.000 -5.344) 5.344 3.787 ( -0.000 0.000 2.144) 2.144 3.787 ( -0.000 0.000 2.144) 2.144 7.384 ( 0.000 -0.000 -9.124) 9.124 7.996 ( 0.000 -0.000 -2.966) 2.966======================= Grid point 458 (112/116) =======================q-point: ( 0.50 0.40 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.890 ( 1.610 0.930 2.062) 2.777 0.948 ( 5.979 3.452 0.914) 6.964 1.184 ( -1.079 -0.623 1.689) 2.099 1.651 ( -2.005 -1.157 2.236) 3.218 1.821 ( -4.919 -2.840 6.357) 8.525 1.963 ( 0.147 0.085 -0.137) 0.218 2.205 ( -0.911 -0.526 -0.468) 1.151 2.330 ( 3.364 1.942 -5.846) 7.019 3.785 ( -1.023 -0.591 2.088) 2.399 3.803 ( -0.332 -0.192 0.698) 0.796 7.302 ( -1.641 -0.947 -6.128) 6.414 7.975 ( -0.214 -0.124 -1.325) 1.348======================= Grid point 459 (113/116) =======================q-point: ( 0.60 0.40 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.954 ( 3.008 1.736 1.148) 3.658 1.100 ( 7.380 4.261 -0.495) 8.536 1.165 ( -1.857 -1.072 1.533) 2.636 1.610 ( -2.868 -1.656 1.103) 3.491 1.773 ( -4.875 -2.815 8.042) 9.817 1.869 ( -4.578 -2.643 -7.237) 8.962 2.263 ( 2.778 1.604 5.966) 6.774 2.344 ( 2.643 1.526 -6.505) 7.186 3.778 ( -1.162 -0.671 2.005) 2.413 3.785 ( -1.286 -0.743 -0.800) 1.687 7.223 ( -2.331 -1.346 -2.581) 3.729 7.966 ( -0.072 -0.042 -0.198) 0.215======================= Grid point 469 (114/116) =======================q-point: ( 0.50 0.50 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.909 ( -0.000 2.175 0.406) 2.213 0.948 ( -0.000 6.261 1.011) 6.342 1.197 ( -0.000 -1.126 1.360) 1.766 1.662 ( -0.000 -2.180 0.689) 2.286 1.863 ( -0.000 -5.730 6.036) 8.322 1.960 ( 0.000 -1.491 -3.654) 3.947 2.206 ( -0.000 0.614 3.082) 3.142 2.290 ( 0.000 4.062 -5.584) 6.905 3.795 ( -0.000 -1.344 1.394) 1.936 3.810 ( -0.000 -0.317 0.022) 0.318 7.264 ( 0.000 -1.661 -3.141) 3.553 7.967 ( 0.000 -0.041 -0.588) 0.590======================= Grid point 470 (115/116) =======================q-point: (-0.40 -0.50 -0.60)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.948 ( 1.818 3.150 0.000) 3.637 1.051 ( 3.872 6.706 0.000) 7.743 1.183 ( -0.903 -1.564 0.000) 1.806 1.629 ( -1.542 -2.671 0.000) 3.085 1.829 ( -3.332 -5.770 -0.000) 6.663 1.873 ( -1.858 -3.218 0.000) 3.716 2.270 ( 1.146 1.985 -0.000) 2.292 2.300 ( 2.040 3.534 0.000) 4.081 3.784 ( -0.880 -1.525 0.000) 1.761 3.797 ( -0.435 -0.754 -0.000) 0.871 7.224 ( -1.193 -2.066 0.000) 2.385 7.965 ( 0.018 0.031 0.000) 0.036======================= Grid point 580 (116/116) =======================q-point: (-0.50 -0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 58Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.890 ( -0.000 0.000 0.000) 0.000 0.890 ( -0.000 0.000 0.000) 0.000 1.214 ( -0.000 0.000 0.000) 0.000 1.684 ( -0.000 0.000 0.000) 0.000 1.959 ( 0.000 -0.000 -0.000) 0.000 1.959 ( 0.000 0.000 -0.000) 0.000 2.212 ( -0.000 0.000 0.000) 0.000 2.212 ( -0.000 0.000 0.000) 0.000 3.813 ( -0.000 0.000 0.000) 0.000 3.813 ( -0.000 0.000 0.000) 0.000 7.266 ( -0.000 0.000 0.000) 0.000 7.964 ( -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 3/12000 10.0 13.417 13.417 14.341 0.000 -0.000 0.000 3/12000 20.0 4.221 4.221 4.822 0.000 -0.000 0.000 3/12000 30.0 2.383 2.383 2.859 0.000 -0.000 0.000 3/12000 40.0 1.659 1.659 2.067 0.000 -0.000 0.000 3/12000 50.0 1.292 1.292 1.674 0.000 -0.000 0.000 3/12000 60.0 1.082 1.082 1.473 0.000 -0.000 0.000 3/12000 70.0 0.955 0.955 1.375 0.000 -0.000 0.000 3/12000 80.0 0.873 0.873 1.330 0.000 -0.000 0.000 3/12000 90.0 0.816 0.816 1.311 0.000 -0.000 0.000 3/12000 100.0 0.775 0.775 1.302 0.000 -0.000 0.000 3/12000 110.0 0.742 0.742 1.297 0.000 -0.000 0.000 3/12000 120.0 0.715 0.715 1.292 0.000 -0.000 0.000 3/12000 130.0 0.691 0.691 1.284 0.000 -0.000 0.000 3/12000 140.0 0.669 0.669 1.275 0.000 -0.000 0.000 3/12000 150.0 0.649 0.649 1.262 0.000 -0.000 0.000 3/12000 160.0 0.630 0.630 1.248 0.000 -0.000 0.000 3/12000 170.0 0.613 0.613 1.233 0.000 -0.000 0.000 3/12000 180.0 0.596 0.596 1.216 0.000 -0.000 0.000 3/12000 190.0 0.580 0.580 1.198 0.000 -0.000 0.000 3/12000 200.0 0.564 0.564 1.179 0.000 -0.000 0.000 3/12000 210.0 0.550 0.550 1.161 0.000 -0.000 0.000 3/12000 220.0 0.536 0.536 1.142 0.000 -0.000 0.000 3/12000 230.0 0.522 0.522 1.123 0.000 -0.000 0.000 3/12000 240.0 0.510 0.510 1.104 0.000 -0.000 0.000 3/12000 250.0 0.498 0.498 1.085 0.000 -0.000 0.000 3/12000 260.0 0.486 0.486 1.067 0.000 -0.000 0.000 3/12000 270.0 0.475 0.475 1.048 0.000 -0.000 0.000 3/12000 280.0 0.464 0.464 1.031 0.000 -0.000 0.000 3/12000 290.0 0.454 0.454 1.013 0.000 -0.000 0.000 3/12000 300.0 0.444 0.444 0.996 0.000 -0.000 0.000 3/12000 310.0 0.434 0.434 0.979 0.000 -0.000 0.000 3/12000 320.0 0.425 0.425 0.963 0.000 -0.000 0.000 3/12000 330.0 0.416 0.416 0.947 0.000 -0.000 0.000 3/12000 340.0 0.408 0.408 0.932 0.000 -0.000 0.000 3/12000 350.0 0.400 0.400 0.917 0.000 -0.000 0.000 3/12000 360.0 0.392 0.392 0.902 0.000 -0.000 0.000 3/12000 370.0 0.385 0.385 0.888 0.000 -0.000 0.000 3/12000 380.0 0.378 0.378 0.875 0.000 -0.000 0.000 3/12000 390.0 0.371 0.371 0.861 0.000 -0.000 0.000 3/12000 400.0 0.364 0.364 0.848 0.000 -0.000 0.000 3/12000 410.0 0.357 0.357 0.835 0.000 -0.000 0.000 3/12000 420.0 0.351 0.351 0.823 0.000 -0.000 0.000 3/12000 430.0 0.345 0.345 0.811 0.000 -0.000 0.000 3/12000 440.0 0.339 0.339 0.799 0.000 -0.000 0.000 3/12000 450.0 0.334 0.334 0.788 0.000 -0.000 0.000 3/12000 460.0 0.328 0.328 0.777 0.000 -0.000 0.000 3/12000 470.0 0.323 0.323 0.766 0.000 -0.000 0.000 3/12000 480.0 0.318 0.318 0.756 0.000 -0.000 0.000 3/12000 490.0 0.313 0.313 0.746 0.000 -0.000 0.000 3/12000 500.0 0.308 0.308 0.736 0.000 -0.000 0.000 3/12000 510.0 0.303 0.303 0.726 0.000 -0.000 0.000 3/12000 520.0 0.299 0.299 0.717 0.000 -0.000 0.000 3/12000 530.0 0.295 0.295 0.707 0.000 -0.000 0.000 3/12000 540.0 0.290 0.290 0.698 0.000 -0.000 0.000 3/12000 550.0 0.286 0.286 0.690 0.000 -0.000 0.000 3/12000 560.0 0.282 0.282 0.681 0.000 -0.000 0.000 3/12000 570.0 0.278 0.278 0.673 0.000 -0.000 0.000 3/12000 580.0 0.274 0.274 0.665 0.000 -0.000 0.000 3/12000 590.0 0.271 0.271 0.657 0.000 -0.000 0.000 3/12000 600.0 0.267 0.267 0.649 0.000 -0.000 0.000 3/12000 610.0 0.264 0.264 0.641 0.000 -0.000 0.000 3/12000 620.0 0.260 0.260 0.634 0.000 -0.000 0.000 3/12000 630.0 0.257 0.257 0.627 0.000 -0.000 0.000 3/12000 640.0 0.254 0.254 0.620 0.000 -0.000 0.000 3/12000 650.0 0.251 0.251 0.613 0.000 -0.000 0.000 3/12000 660.0 0.247 0.247 0.606 0.000 -0.000 0.000 3/12000 670.0 0.244 0.244 0.599 0.000 -0.000 0.000 3/12000 680.0 0.241 0.241 0.593 0.000 -0.000 0.000 3/12000 690.0 0.239 0.239 0.587 0.000 -0.000 0.000 3/12000 700.0 0.236 0.236 0.581 0.000 -0.000 0.000 3/12000 710.0 0.233 0.233 0.574 0.000 -0.000 0.000 3/12000 720.0 0.230 0.230 0.569 0.000 -0.000 0.000 3/12000 730.0 0.228 0.228 0.563 0.000 -0.000 0.000 3/12000 740.0 0.225 0.225 0.557 0.000 -0.000 0.000 3/12000 750.0 0.223 0.223 0.551 0.000 -0.000 0.000 3/12000 760.0 0.220 0.220 0.546 0.000 -0.000 0.000 3/12000 770.0 0.218 0.218 0.541 0.000 -0.000 0.000 3/12000 780.0 0.216 0.216 0.535 0.000 -0.000 0.000 3/12000 790.0 0.213 0.213 0.530 0.000 -0.000 0.000 3/12000 800.0 0.211 0.211 0.525 0.000 -0.000 0.000 3/12000 810.0 0.209 0.209 0.520 0.000 -0.000 0.000 3/12000 820.0 0.207 0.207 0.515 0.000 -0.000 0.000 3/12000 830.0 0.205 0.205 0.511 0.000 -0.000 0.000 3/12000 840.0 0.203 0.203 0.506 0.000 -0.000 0.000 3/12000 850.0 0.201 0.201 0.501 0.000 -0.000 0.000 3/12000 860.0 0.199 0.199 0.497 0.000 -0.000 0.000 3/12000 870.0 0.197 0.197 0.492 0.000 -0.000 0.000 3/12000 880.0 0.195 0.195 0.488 0.000 -0.000 0.000 3/12000 890.0 0.193 0.193 0.484 0.000 -0.000 0.000 3/12000 900.0 0.191 0.191 0.480 0.000 -0.000 0.000 3/12000 910.0 0.189 0.189 0.475 0.000 -0.000 0.000 3/12000 920.0 0.188 0.188 0.471 0.000 -0.000 0.000 3/12000 930.0 0.186 0.186 0.467 0.000 -0.000 0.000 3/12000 940.0 0.184 0.184 0.464 0.000 -0.000 0.000 3/12000 950.0 0.183 0.183 0.460 0.000 -0.000 0.000 3/12000 960.0 0.181 0.181 0.456 0.000 -0.000 0.000 3/12000 970.0 0.179 0.179 0.452 0.000 -0.000 0.000 3/12000 980.0 0.178 0.178 0.449 0.000 -0.000 0.000 3/12000 990.0 0.176 0.176 0.445 0.000 -0.000 0.000 3/12000 1000.0 0.175 0.175 0.441 0.000 -0.000 0.000 3/12000Thermal conductivity related properties were written into "kappa-m101010.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:15:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|