# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/d6b3da97-7fa2-4a1b-8773-4323733fd9fe/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 PbIF / P4/nmm (129) / materials id 22969](https://mdr.nims.go.jp/datasets/58283415-a6cb-4fc3-be6a-568a2f49cf86) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 05:15:03]-------------------------Compiled with OpenMP support (max 48 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/nmm (129)Number of symmetry operations in supercell: 288------------------------------ primitive cell ------------------------------Lattice vectors: a 4.163454400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.163454400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.034796249999999Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 2 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 *3 I 0.50000000000000 0.00000000000000 0.66574893652890 126.904 4 I 0.00000000000000 0.50000000000000 0.33425106347110 126.904 *5 Pb 0.00000000000000 0.50000000000000 0.83869732288976 207.200 6 Pb 0.50000000000000 0.00000000000000 0.16130267711024 207.200-------------------------------- unit cell ---------------------------------Lattice vectors: a 4.163454400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.163454400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.034796249999999Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 2 *3 I 0.50000000000000 0.00000000000000 0.66574893652890 126.904 > 3 4 I 0.00000000000000 0.50000000000000 0.33425106347110 126.904 > 4 *5 Pb 0.00000000000000 0.50000000000000 0.83869732288976 207.200 > 5 6 Pb 0.50000000000000 0.00000000000000 0.16130267711024 207.200 > 6-------------------------------- super cell --------------------------------Lattice vectors: a 12.490363200000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.490363200000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.069592499999999Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 1 4 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 1 5 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 1 6 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 1 7 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 1 8 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 1 9 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 1 10 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 1 11 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 1 12 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 1 13 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 1 14 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 1 15 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 1 16 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 1 17 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 1 18 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 1 19 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 2 20 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 2 21 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 2 22 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 2 23 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 2 24 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 2 25 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 2 26 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 2 27 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 2 28 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 2 29 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 2 30 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 2 31 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 2 32 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 2 33 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 2 34 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 2 35 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 2 36 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 2 *37 I 0.16666666666667 0.00000000000000 0.33287446826445 126.904 > 3 38 I 0.50000000000000 0.00000000000000 0.33287446826445 126.904 > 3 39 I 0.83333333333333 0.00000000000000 0.33287446826445 126.904 > 3 40 I 0.16666666666667 0.33333333333333 0.33287446826445 126.904 > 3 41 I 0.50000000000000 0.33333333333333 0.33287446826445 126.904 > 3 42 I 0.83333333333333 0.33333333333333 0.33287446826445 126.904 > 3 43 I 0.16666666666667 0.66666666666667 0.33287446826445 126.904 > 3 44 I 0.50000000000000 0.66666666666667 0.33287446826445 126.904 > 3 45 I 0.83333333333333 0.66666666666667 0.33287446826445 126.904 > 3 46 I 0.16666666666667 0.00000000000000 0.83287446826445 126.904 > 3 47 I 0.50000000000000 0.00000000000000 0.83287446826445 126.904 > 3 48 I 0.83333333333333 0.00000000000000 0.83287446826445 126.904 > 3 49 I 0.16666666666667 0.33333333333333 0.83287446826445 126.904 > 3 50 I 0.50000000000000 0.33333333333333 0.83287446826445 126.904 > 3 51 I 0.83333333333333 0.33333333333333 0.83287446826445 126.904 > 3 52 I 0.16666666666667 0.66666666666667 0.83287446826445 126.904 > 3 53 I 0.50000000000000 0.66666666666667 0.83287446826445 126.904 > 3 54 I 0.83333333333333 0.66666666666667 0.83287446826445 126.904 > 3 55 I 0.00000000000000 0.16666666666667 0.16712553173555 126.904 > 4 56 I 0.33333333333333 0.16666666666667 0.16712553173555 126.904 > 4 57 I 0.66666666666667 0.16666666666667 0.16712553173555 126.904 > 4 58 I 0.00000000000000 0.50000000000000 0.16712553173555 126.904 > 4 59 I 0.33333333333333 0.50000000000000 0.16712553173555 126.904 > 4 60 I 0.66666666666667 0.50000000000000 0.16712553173555 126.904 > 4 61 I 0.00000000000000 0.83333333333333 0.16712553173555 126.904 > 4 62 I 0.33333333333333 0.83333333333333 0.16712553173555 126.904 > 4 63 I 0.66666666666667 0.83333333333333 0.16712553173555 126.904 > 4 64 I 0.00000000000000 0.16666666666667 0.66712553173555 126.904 > 4 65 I 0.33333333333333 0.16666666666667 0.66712553173555 126.904 > 4 66 I 0.66666666666667 0.16666666666667 0.66712553173555 126.904 > 4 67 I 0.00000000000000 0.50000000000000 0.66712553173555 126.904 > 4 68 I 0.33333333333333 0.50000000000000 0.66712553173555 126.904 > 4 69 I 0.66666666666667 0.50000000000000 0.66712553173555 126.904 > 4 70 I 0.00000000000000 0.83333333333333 0.66712553173555 126.904 > 4 71 I 0.33333333333333 0.83333333333333 0.66712553173555 126.904 > 4 72 I 0.66666666666667 0.83333333333333 0.66712553173555 126.904 > 4 *73 Pb 0.00000000000000 0.16666666666667 0.41934866144488 207.200 > 5 74 Pb 0.33333333333333 0.16666666666667 0.41934866144488 207.200 > 5 75 Pb 0.66666666666667 0.16666666666667 0.41934866144488 207.200 > 5 76 Pb 0.00000000000000 0.50000000000000 0.41934866144488 207.200 > 5 77 Pb 0.33333333333333 0.50000000000000 0.41934866144488 207.200 > 5 78 Pb 0.66666666666667 0.50000000000000 0.41934866144488 207.200 > 5 79 Pb 0.00000000000000 0.83333333333333 0.41934866144488 207.200 > 5 80 Pb 0.33333333333333 0.83333333333333 0.41934866144488 207.200 > 5 81 Pb 0.66666666666667 0.83333333333333 0.41934866144488 207.200 > 5 82 Pb 0.00000000000000 0.16666666666667 0.91934866144488 207.200 > 5 83 Pb 0.33333333333333 0.16666666666667 0.91934866144488 207.200 > 5 84 Pb 0.66666666666667 0.16666666666667 0.91934866144488 207.200 > 5 85 Pb 0.00000000000000 0.50000000000000 0.91934866144488 207.200 > 5 86 Pb 0.33333333333333 0.50000000000000 0.91934866144488 207.200 > 5 87 Pb 0.66666666666667 0.50000000000000 0.91934866144488 207.200 > 5 88 Pb 0.00000000000000 0.83333333333333 0.91934866144488 207.200 > 5 89 Pb 0.33333333333333 0.83333333333333 0.91934866144488 207.200 > 5 90 Pb 0.66666666666667 0.83333333333333 0.91934866144488 207.200 > 5 91 Pb 0.16666666666667 0.00000000000000 0.08065133855512 207.200 > 6 92 Pb 0.50000000000000 0.00000000000000 0.08065133855512 207.200 > 6 93 Pb 0.83333333333333 0.00000000000000 0.08065133855512 207.200 > 6 94 Pb 0.16666666666667 0.33333333333333 0.08065133855512 207.200 > 6 95 Pb 0.50000000000000 0.33333333333333 0.08065133855512 207.200 > 6 96 Pb 0.83333333333333 0.33333333333333 0.08065133855512 207.200 > 6 97 Pb 0.16666666666667 0.66666666666667 0.08065133855512 207.200 > 6 98 Pb 0.50000000000000 0.66666666666667 0.08065133855512 207.200 > 6 99 Pb 0.83333333333333 0.66666666666667 0.08065133855512 207.200 > 6 100 Pb 0.16666666666667 0.00000000000000 0.58065133855512 207.200 > 6 101 Pb 0.50000000000000 0.00000000000000 0.58065133855512 207.200 > 6 102 Pb 0.83333333333333 0.00000000000000 0.58065133855512 207.200 > 6 103 Pb 0.16666666666667 0.33333333333333 0.58065133855512 207.200 > 6 104 Pb 0.50000000000000 0.33333333333333 0.58065133855512 207.200 > 6 105 Pb 0.83333333333333 0.33333333333333 0.58065133855512 207.200 > 6 106 Pb 0.16666666666667 0.66666666666667 0.58065133855512 207.200 > 6 107 Pb 0.50000000000000 0.66666666666667 0.58065133855512 207.200 > 6 108 Pb 0.83333333333333 0.66666666666667 0.58065133855512 207.200 > 6----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.9313733 0.0000000 0.0000000 0.0000000 6.9313733 0.0000000 0.0000000 0.0000000 4.7312303-------------------------- Born effective charges -------------------------- 1 F -2.0166081 0.0000000 0.0000000 0.0000000 -2.0166081 0.0000000 0.0000000 0.0000000 -2.1568720 2 F -2.0166081 0.0000000 0.0000000 0.0000000 -2.0166081 0.0000000 0.0000000 0.0000000 -2.1568720 3 I -2.2244382 0.0000000 0.0000000 0.0000000 -2.2244382 0.0000000 0.0000000 0.0000000 -0.7670887 4 I -2.2244382 0.0000000 0.0000000 0.0000000 -2.2244382 0.0000000 0.0000000 0.0000000 -0.7670887 5 Pb 4.2410462 0.0000000 0.0000000 0.0000000 4.2410462 0.0000000 0.0000000 0.0000000 2.9239607 6 Pb 4.2410462 0.0000000 0.0000000 0.0000000 4.2410462 0.0000000 0.0000000 0.0000000 2.9239607----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 324/324Permutation basis: 3366/3366Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 256Number of blocks in projector: 262Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 96Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 72Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 64Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 24Use standard eigh solver.Tree of FC basis block matrices:- (256, 250), data: False|-- (24, 24), data: True|-- (64, 61), data: True|-- (72, 72), data: True|-- (96, 93), data: True-----Solver_atoms: 1 -- 108 / 108Time (Solver_compr_matrix_reshape): 0.003Solver_block: 80 / 80 - Time: 0.101Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.105--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 324/324Permutation basis: 3366/3366Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 256Number of blocks in projector: 262Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 96Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 72Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 64Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 24Use standard eigh solver.Tree of FC basis block matrices:- (256, 250), data: False|-- (24, 24), data: True|-- (64, 61), data: True|-- (72, 72), data: True|-- (96, 93), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 05:15:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:15:07]-------------------------Compiled with OpenMP support (max 48 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [3 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/nmm (129)------------------------------ primitive cell ------------------------------Lattice vectors: a 4.163454400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.163454400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.034796249999999Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 2 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 3 I 0.50000000000000 0.00000000000000 0.66574893652890 126.904 4 I 0.00000000000000 0.50000000000000 0.33425106347110 126.904 5 Pb 0.00000000000000 0.50000000000000 0.83869732288976 207.200 6 Pb 0.50000000000000 0.00000000000000 0.16130267711024 207.200-------------------------------- supercell ---------------------------------Lattice vectors: a 12.490363200000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.490363200000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.069592499999999Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 1 4 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 1 5 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 1 6 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 1 7 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 1 8 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 1 9 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 1 10 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 1 11 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 1 12 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 1 13 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 1 14 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 1 15 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 1 16 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 1 17 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 1 18 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 1 19 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 19 20 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 19 21 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 19 22 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 19 23 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 19 24 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 19 25 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 19 26 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 19 27 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 19 28 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 19 29 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 19 30 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 19 31 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 19 32 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 19 33 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 19 34 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 19 35 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 19 36 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 19 37 I 0.16666666666667 0.00000000000000 0.33287446826445 126.904 > 37 38 I 0.50000000000000 0.00000000000000 0.33287446826445 126.904 > 37 39 I 0.83333333333333 0.00000000000000 0.33287446826445 126.904 > 37 40 I 0.16666666666667 0.33333333333333 0.33287446826445 126.904 > 37 41 I 0.50000000000000 0.33333333333333 0.33287446826445 126.904 > 37 42 I 0.83333333333333 0.33333333333333 0.33287446826445 126.904 > 37 43 I 0.16666666666667 0.66666666666667 0.33287446826445 126.904 > 37 44 I 0.50000000000000 0.66666666666667 0.33287446826445 126.904 > 37 45 I 0.83333333333333 0.66666666666667 0.33287446826445 126.904 > 37 46 I 0.16666666666667 0.00000000000000 0.83287446826445 126.904 > 37 47 I 0.50000000000000 0.00000000000000 0.83287446826445 126.904 > 37 48 I 0.83333333333333 0.00000000000000 0.83287446826445 126.904 > 37 49 I 0.16666666666667 0.33333333333333 0.83287446826445 126.904 > 37 50 I 0.50000000000000 0.33333333333333 0.83287446826445 126.904 > 37 51 I 0.83333333333333 0.33333333333333 0.83287446826445 126.904 > 37 52 I 0.16666666666667 0.66666666666667 0.83287446826445 126.904 > 37 53 I 0.50000000000000 0.66666666666667 0.83287446826445 126.904 > 37 54 I 0.83333333333333 0.66666666666667 0.83287446826445 126.904 > 37 55 I 0.00000000000000 0.16666666666667 0.16712553173555 126.904 > 55 56 I 0.33333333333333 0.16666666666667 0.16712553173555 126.904 > 55 57 I 0.66666666666667 0.16666666666667 0.16712553173555 126.904 > 55 58 I 0.00000000000000 0.50000000000000 0.16712553173555 126.904 > 55 59 I 0.33333333333333 0.50000000000000 0.16712553173555 126.904 > 55 60 I 0.66666666666667 0.50000000000000 0.16712553173555 126.904 > 55 61 I 0.00000000000000 0.83333333333333 0.16712553173555 126.904 > 55 62 I 0.33333333333333 0.83333333333333 0.16712553173555 126.904 > 55 63 I 0.66666666666667 0.83333333333333 0.16712553173555 126.904 > 55 64 I 0.00000000000000 0.16666666666667 0.66712553173555 126.904 > 55 65 I 0.33333333333333 0.16666666666667 0.66712553173555 126.904 > 55 66 I 0.66666666666667 0.16666666666667 0.66712553173555 126.904 > 55 67 I 0.00000000000000 0.50000000000000 0.66712553173555 126.904 > 55 68 I 0.33333333333333 0.50000000000000 0.66712553173555 126.904 > 55 69 I 0.66666666666667 0.50000000000000 0.66712553173555 126.904 > 55 70 I 0.00000000000000 0.83333333333333 0.66712553173555 126.904 > 55 71 I 0.33333333333333 0.83333333333333 0.66712553173555 126.904 > 55 72 I 0.66666666666667 0.83333333333333 0.66712553173555 126.904 > 55 73 Pb 0.00000000000000 0.16666666666667 0.41934866144488 207.200 > 73 74 Pb 0.33333333333333 0.16666666666667 0.41934866144488 207.200 > 73 75 Pb 0.66666666666667 0.16666666666667 0.41934866144488 207.200 > 73 76 Pb 0.00000000000000 0.50000000000000 0.41934866144488 207.200 > 73 77 Pb 0.33333333333333 0.50000000000000 0.41934866144488 207.200 > 73 78 Pb 0.66666666666667 0.50000000000000 0.41934866144488 207.200 > 73 79 Pb 0.00000000000000 0.83333333333333 0.41934866144488 207.200 > 73 80 Pb 0.33333333333333 0.83333333333333 0.41934866144488 207.200 > 73 81 Pb 0.66666666666667 0.83333333333333 0.41934866144488 207.200 > 73 82 Pb 0.00000000000000 0.16666666666667 0.91934866144488 207.200 > 73 83 Pb 0.33333333333333 0.16666666666667 0.91934866144488 207.200 > 73 84 Pb 0.66666666666667 0.16666666666667 0.91934866144488 207.200 > 73 85 Pb 0.00000000000000 0.50000000000000 0.91934866144488 207.200 > 73 86 Pb 0.33333333333333 0.50000000000000 0.91934866144488 207.200 > 73 87 Pb 0.66666666666667 0.50000000000000 0.91934866144488 207.200 > 73 88 Pb 0.00000000000000 0.83333333333333 0.91934866144488 207.200 > 73 89 Pb 0.33333333333333 0.83333333333333 0.91934866144488 207.200 > 73 90 Pb 0.66666666666667 0.83333333333333 0.91934866144488 207.200 > 73 91 Pb 0.16666666666667 0.00000000000000 0.08065133855512 207.200 > 91 92 Pb 0.50000000000000 0.00000000000000 0.08065133855512 207.200 > 91 93 Pb 0.83333333333333 0.00000000000000 0.08065133855512 207.200 > 91 94 Pb 0.16666666666667 0.33333333333333 0.08065133855512 207.200 > 91 95 Pb 0.50000000000000 0.33333333333333 0.08065133855512 207.200 > 91 96 Pb 0.83333333333333 0.33333333333333 0.08065133855512 207.200 > 91 97 Pb 0.16666666666667 0.66666666666667 0.08065133855512 207.200 > 91 98 Pb 0.50000000000000 0.66666666666667 0.08065133855512 207.200 > 91 99 Pb 0.83333333333333 0.66666666666667 0.08065133855512 207.200 > 91 100 Pb 0.16666666666667 0.00000000000000 0.58065133855512 207.200 > 91 101 Pb 0.50000000000000 0.00000000000000 0.58065133855512 207.200 > 91 102 Pb 0.83333333333333 0.00000000000000 0.58065133855512 207.200 > 91 103 Pb 0.16666666666667 0.33333333333333 0.58065133855512 207.200 > 91 104 Pb 0.50000000000000 0.33333333333333 0.58065133855512 207.200 > 91 105 Pb 0.83333333333333 0.33333333333333 0.58065133855512 207.200 > 91 106 Pb 0.16666666666667 0.66666666666667 0.58065133855512 207.200 > 91 107 Pb 0.50000000000000 0.66666666666667 0.58065133855512 207.200 > 91 108 Pb 0.83333333333333 0.66666666666667 0.58065133855512 207.200 > 91----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.9313733 0.0000000 0.0000000 0.0000000 6.9313733 0.0000000 0.0000000 0.0000000 4.7312303-------------------------- Born effective charges -------------------------- 1 F -2.0166081 0.0000000 0.0000000 0.0000000 -2.0166081 0.0000000 0.0000000 0.0000000 -2.1568720 2 F -2.0166081 0.0000000 0.0000000 0.0000000 -2.0166081 0.0000000 0.0000000 0.0000000 -2.1568720 3 I -2.2244382 0.0000000 0.0000000 0.0000000 -2.2244382 0.0000000 0.0000000 0.0000000 -0.7670887 4 I -2.2244382 0.0000000 0.0000000 0.0000000 -2.2244382 0.0000000 0.0000000 0.0000000 -0.7670887 5 Pb 4.2410462 0.0000000 0.0000000 0.0000000 4.2410462 0.0000000 0.0000000 0.0000000 2.9239607 6 Pb 4.2410462 0.0000000 0.0000000 0.0000000 4.2410462 0.0000000 0.0000000 0.0000000 2.9239607----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 37, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 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: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:15:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:15:11]-------------------------Compiled with OpenMP support (max 48 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [3 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/nmm (129)------------------------------ primitive cell ------------------------------Lattice vectors: a 4.163454400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.163454400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.034796249999999Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 2 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 3 I 0.50000000000000 0.00000000000000 0.66574893652890 126.904 4 I 0.00000000000000 0.50000000000000 0.33425106347110 126.904 5 Pb 0.00000000000000 0.50000000000000 0.83869732288976 207.200 6 Pb 0.50000000000000 0.00000000000000 0.16130267711024 207.200-------------------------------- supercell ---------------------------------Lattice vectors: a 12.490363200000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.490363200000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.069592499999999Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 1 4 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 1 5 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 1 6 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 1 7 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 1 8 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 1 9 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 1 10 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 1 11 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 1 12 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 1 13 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 1 14 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 1 15 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 1 16 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 1 17 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 1 18 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 1 19 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 19 20 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 19 21 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 19 22 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 19 23 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 19 24 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 19 25 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 19 26 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 19 27 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 19 28 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 19 29 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 19 30 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 19 31 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 19 32 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 19 33 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 19 34 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 19 35 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 19 36 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 19 37 I 0.16666666666667 0.00000000000000 0.33287446826445 126.904 > 37 38 I 0.50000000000000 0.00000000000000 0.33287446826445 126.904 > 37 39 I 0.83333333333333 0.00000000000000 0.33287446826445 126.904 > 37 40 I 0.16666666666667 0.33333333333333 0.33287446826445 126.904 > 37 41 I 0.50000000000000 0.33333333333333 0.33287446826445 126.904 > 37 42 I 0.83333333333333 0.33333333333333 0.33287446826445 126.904 > 37 43 I 0.16666666666667 0.66666666666667 0.33287446826445 126.904 > 37 44 I 0.50000000000000 0.66666666666667 0.33287446826445 126.904 > 37 45 I 0.83333333333333 0.66666666666667 0.33287446826445 126.904 > 37 46 I 0.16666666666667 0.00000000000000 0.83287446826445 126.904 > 37 47 I 0.50000000000000 0.00000000000000 0.83287446826445 126.904 > 37 48 I 0.83333333333333 0.00000000000000 0.83287446826445 126.904 > 37 49 I 0.16666666666667 0.33333333333333 0.83287446826445 126.904 > 37 50 I 0.50000000000000 0.33333333333333 0.83287446826445 126.904 > 37 51 I 0.83333333333333 0.33333333333333 0.83287446826445 126.904 > 37 52 I 0.16666666666667 0.66666666666667 0.83287446826445 126.904 > 37 53 I 0.50000000000000 0.66666666666667 0.83287446826445 126.904 > 37 54 I 0.83333333333333 0.66666666666667 0.83287446826445 126.904 > 37 55 I 0.00000000000000 0.16666666666667 0.16712553173555 126.904 > 55 56 I 0.33333333333333 0.16666666666667 0.16712553173555 126.904 > 55 57 I 0.66666666666667 0.16666666666667 0.16712553173555 126.904 > 55 58 I 0.00000000000000 0.50000000000000 0.16712553173555 126.904 > 55 59 I 0.33333333333333 0.50000000000000 0.16712553173555 126.904 > 55 60 I 0.66666666666667 0.50000000000000 0.16712553173555 126.904 > 55 61 I 0.00000000000000 0.83333333333333 0.16712553173555 126.904 > 55 62 I 0.33333333333333 0.83333333333333 0.16712553173555 126.904 > 55 63 I 0.66666666666667 0.83333333333333 0.16712553173555 126.904 > 55 64 I 0.00000000000000 0.16666666666667 0.66712553173555 126.904 > 55 65 I 0.33333333333333 0.16666666666667 0.66712553173555 126.904 > 55 66 I 0.66666666666667 0.16666666666667 0.66712553173555 126.904 > 55 67 I 0.00000000000000 0.50000000000000 0.66712553173555 126.904 > 55 68 I 0.33333333333333 0.50000000000000 0.66712553173555 126.904 > 55 69 I 0.66666666666667 0.50000000000000 0.66712553173555 126.904 > 55 70 I 0.00000000000000 0.83333333333333 0.66712553173555 126.904 > 55 71 I 0.33333333333333 0.83333333333333 0.66712553173555 126.904 > 55 72 I 0.66666666666667 0.83333333333333 0.66712553173555 126.904 > 55 73 Pb 0.00000000000000 0.16666666666667 0.41934866144488 207.200 > 73 74 Pb 0.33333333333333 0.16666666666667 0.41934866144488 207.200 > 73 75 Pb 0.66666666666667 0.16666666666667 0.41934866144488 207.200 > 73 76 Pb 0.00000000000000 0.50000000000000 0.41934866144488 207.200 > 73 77 Pb 0.33333333333333 0.50000000000000 0.41934866144488 207.200 > 73 78 Pb 0.66666666666667 0.50000000000000 0.41934866144488 207.200 > 73 79 Pb 0.00000000000000 0.83333333333333 0.41934866144488 207.200 > 73 80 Pb 0.33333333333333 0.83333333333333 0.41934866144488 207.200 > 73 81 Pb 0.66666666666667 0.83333333333333 0.41934866144488 207.200 > 73 82 Pb 0.00000000000000 0.16666666666667 0.91934866144488 207.200 > 73 83 Pb 0.33333333333333 0.16666666666667 0.91934866144488 207.200 > 73 84 Pb 0.66666666666667 0.16666666666667 0.91934866144488 207.200 > 73 85 Pb 0.00000000000000 0.50000000000000 0.91934866144488 207.200 > 73 86 Pb 0.33333333333333 0.50000000000000 0.91934866144488 207.200 > 73 87 Pb 0.66666666666667 0.50000000000000 0.91934866144488 207.200 > 73 88 Pb 0.00000000000000 0.83333333333333 0.91934866144488 207.200 > 73 89 Pb 0.33333333333333 0.83333333333333 0.91934866144488 207.200 > 73 90 Pb 0.66666666666667 0.83333333333333 0.91934866144488 207.200 > 73 91 Pb 0.16666666666667 0.00000000000000 0.08065133855512 207.200 > 91 92 Pb 0.50000000000000 0.00000000000000 0.08065133855512 207.200 > 91 93 Pb 0.83333333333333 0.00000000000000 0.08065133855512 207.200 > 91 94 Pb 0.16666666666667 0.33333333333333 0.08065133855512 207.200 > 91 95 Pb 0.50000000000000 0.33333333333333 0.08065133855512 207.200 > 91 96 Pb 0.83333333333333 0.33333333333333 0.08065133855512 207.200 > 91 97 Pb 0.16666666666667 0.66666666666667 0.08065133855512 207.200 > 91 98 Pb 0.50000000000000 0.66666666666667 0.08065133855512 207.200 > 91 99 Pb 0.83333333333333 0.66666666666667 0.08065133855512 207.200 > 91 100 Pb 0.16666666666667 0.00000000000000 0.58065133855512 207.200 > 91 101 Pb 0.50000000000000 0.00000000000000 0.58065133855512 207.200 > 91 102 Pb 0.83333333333333 0.00000000000000 0.58065133855512 207.200 > 91 103 Pb 0.16666666666667 0.33333333333333 0.58065133855512 207.200 > 91 104 Pb 0.50000000000000 0.33333333333333 0.58065133855512 207.200 > 91 105 Pb 0.83333333333333 0.33333333333333 0.58065133855512 207.200 > 91 106 Pb 0.16666666666667 0.66666666666667 0.58065133855512 207.200 > 91 107 Pb 0.50000000000000 0.66666666666667 0.58065133855512 207.200 > 91 108 Pb 0.83333333333333 0.66666666666667 0.58065133855512 207.200 > 91----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 6.9313733 0.0000000 0.0000000 0.0000000 6.9313733 0.0000000 0.0000000 0.0000000 4.7312303-------------------------- Born effective charges -------------------------- 1 F -2.0166081 0.0000000 0.0000000 0.0000000 -2.0166081 0.0000000 0.0000000 0.0000000 -2.1568720 2 F -2.0166081 0.0000000 0.0000000 0.0000000 -2.0166081 0.0000000 0.0000000 0.0000000 -2.1568720 3 I -2.2244382 0.0000000 0.0000000 0.0000000 -2.2244382 0.0000000 0.0000000 0.0000000 -0.7670887 4 I -2.2244382 0.0000000 0.0000000 0.0000000 -2.2244382 0.0000000 0.0000000 0.0000000 -0.7670887 5 Pb 4.2410462 0.0000000 0.0000000 0.0000000 4.2410462 0.0000000 0.0000000 0.0000000 2.9239607 6 Pb 4.2410462 0.0000000 0.0000000 0.0000000 4.2410462 0.0000000 0.0000000 0.0000000 2.9239607----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz)Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 12 12 6 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.77, Number of G-points: 305, Lambda: 0.20Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/112) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 112Calculating 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 1.229 ( 0.000 0.000 -0.000) 0.000 1.229 ( -0.000 0.000 -0.000) 0.000 1.507 ( -0.000 0.000 0.000) 0.000 1.507 ( 0.000 0.000 0.000) 0.000 1.779 ( -0.000 0.000 0.000) 0.000 1.779 ( 0.000 -0.000 0.000) 0.000 2.041 ( -0.000 0.000 0.000) 0.000 2.261 ( 0.000 -0.000 -0.000) 0.000 3.329 ( 0.000 0.000 0.000) 0.000 4.450 ( -0.000 0.000 0.000) 0.000 4.450 ( -0.000 0.000 0.000) 0.000 6.207 ( 0.000 0.000 0.000) 0.000 6.522 ( 0.000 0.000 0.000) 0.000 6.522 ( -0.000 0.000 0.000) 0.000 7.953 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/112) =======================q-point: ( 0.08 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.260 ( 13.279 0.000 0.000) 13.279 0.350 ( 16.922 0.000 0.000) 16.922 0.520 ( 25.168 0.000 0.000) 25.168 1.238 ( 0.867 0.000 0.000) 0.867 1.321 ( 8.047 0.000 0.000) 8.047 1.531 ( 2.352 0.000 0.000) 2.352 1.798 ( 1.818 0.000 0.000) 1.818 1.846 ( 5.932 0.000 0.000) 5.932 2.019 ( -1.968 0.000 0.000) 1.968 2.287 ( 3.036 0.000 0.000) 3.036 2.772 ( 1.834 0.000 0.000) 1.834 3.254 ( -7.070 0.000 0.000) 7.070 4.498 ( 4.766 0.000 0.000) 4.766 6.197 ( -0.984 0.000 0.000) 0.984 6.487 ( -1.166 0.000 0.000) 1.166 6.494 ( -2.858 0.000 0.000) 2.858 6.530 ( 0.556 0.000 0.000) 0.556 7.807 ( -13.843 0.000 0.000) 13.843======================= Grid point 2 (3/112) =======================q-point: ( 0.17 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.525 ( 12.825 0.000 0.000) 12.825 0.667 ( 14.471 0.000 0.000) 14.471 0.981 ( 19.881 0.000 0.000) 19.881 1.260 ( 1.293 0.000 0.000) 1.293 1.486 ( 7.105 0.000 0.000) 7.105 1.599 ( 4.414 0.000 0.000) 4.414 1.848 ( 3.104 0.000 0.000) 3.104 1.978 ( 6.544 0.000 0.000) 6.544 1.985 ( -0.578 0.000 0.000) 0.578 2.409 ( 9.593 0.000 0.000) 9.593 2.818 ( 2.456 0.000 0.000) 2.456 3.069 ( -10.632 0.000 0.000) 10.632 4.636 ( 8.776 0.000 0.000) 8.776 6.169 ( -1.715 0.000 0.000) 1.715 6.409 ( -5.573 0.000 0.000) 5.573 6.432 ( -4.647 0.000 0.000) 4.647 6.524 ( -1.997 0.000 0.000) 1.997 7.450 ( -20.157 0.000 0.000) 20.157======================= Grid point 3 (4/112) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.757 ( 10.143 0.000 0.000) 10.143 0.922 ( 10.923 0.000 0.000) 10.923 1.263 ( 7.249 0.000 0.000) 7.249 1.286 ( 1.170 0.000 0.000) 1.170 1.589 ( 3.676 0.000 0.000) 3.676 1.703 ( 5.781 0.000 0.000) 5.781 1.915 ( 3.383 0.000 0.000) 3.383 2.034 ( 5.847 0.000 0.000) 5.847 2.097 ( 5.312 0.000 0.000) 5.312 2.655 ( 13.885 0.000 0.000) 13.885 2.794 ( -9.741 0.000 0.000) 9.741 2.926 ( 1.712 0.000 0.000) 1.712 4.842 ( 11.569 0.000 0.000) 11.569 6.129 ( -2.305 0.000 0.000) 2.305 6.272 ( -8.022 0.000 0.000) 8.022 6.306 ( -7.314 0.000 0.000) 7.314 6.413 ( -9.636 0.000 0.000) 9.636 7.075 ( -15.844 0.000 0.000) 15.844======================= Grid point 4 (5/112) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.927 ( 6.946 0.000 0.000) 6.946 1.103 ( 7.270 0.000 0.000) 7.270 1.295 ( -2.415 0.000 0.000) 2.415 1.304 ( 0.562 0.000 0.000) 0.562 1.665 ( 4.547 0.000 0.000) 4.547 1.822 ( 5.849 0.000 0.000) 5.849 1.976 ( 2.456 0.000 0.000) 2.456 2.170 ( 5.760 0.000 0.000) 5.760 2.191 ( 4.022 0.000 0.000) 4.022 2.552 ( -12.739 0.000 0.000) 12.739 2.926 ( 12.518 0.000 0.000) 12.518 3.032 ( 7.297 0.000 0.000) 7.297 5.090 ( 13.062 0.000 0.000) 13.062 6.060 ( -5.380 0.000 0.000) 5.380 6.090 ( -10.115 0.000 0.000) 10.115 6.169 ( -12.911 0.000 0.000) 12.911 6.190 ( -2.475 0.000 0.000) 2.475 6.817 ( -11.137 0.000 0.000) 11.137======================= Grid point 5 (6/112) =======================q-point: ( 0.42 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.044 ( 4.897 0.000 0.000) 4.897 1.218 ( 4.292 0.000 0.000) 4.292 1.219 ( -4.429 0.000 0.000) 4.429 1.305 ( -0.508 0.000 0.000) 0.508 1.790 ( 8.201 0.000 0.000) 8.201 1.927 ( 4.407 0.000 0.000) 4.407 2.007 ( 0.498 0.000 0.000) 0.498 2.197 ( -5.706 0.000 0.000) 5.706 2.256 ( 2.499 0.000 0.000) 2.499 2.334 ( -5.948 0.000 0.000) 5.948 3.134 ( 7.800 0.000 0.000) 7.800 3.175 ( 5.722 0.000 0.000) 5.722 5.357 ( 13.430 0.000 0.000) 13.430 5.870 ( -11.780 0.000 0.000) 11.780 5.942 ( -5.062 0.000 0.000) 5.062 5.959 ( -7.266 0.000 0.000) 7.266 6.219 ( 4.892 0.000 0.000) 4.892 6.593 ( -11.397 0.000 0.000) 11.397======================= Grid point 6 (7/112) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.132 ( -4.200 0.000 0.000) 4.200 1.132 ( 4.200 0.000 0.000) 4.200 1.280 ( -2.089 0.000 0.000) 2.089 1.280 ( 2.089 0.000 0.000) 2.089 1.990 ( -11.393 0.000 0.000) 11.393 1.990 ( 11.393 0.000 0.000) 11.393 1.992 ( -2.020 0.000 0.000) 2.020 1.992 ( 2.020 0.000 0.000) 2.020 2.292 ( -1.209 0.000 0.000) 1.209 2.292 ( 1.209 0.000 0.000) 1.209 3.225 ( -1.054 0.000 0.000) 1.054 3.225 ( 1.054 0.000 0.000) 1.054 5.622 ( -12.931 0.000 0.000) 12.931 5.622 ( 12.931 0.000 0.000) 12.931 5.887 ( -0.043 0.000 0.000) 0.043 5.887 ( 0.043 0.000 0.000) 0.043 6.373 ( -10.003 0.000 0.000) 10.003 6.373 ( 10.003 0.000 0.000) 10.003======================= Grid point 14 (8/112) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.343 ( 8.982 8.982 0.000) 12.703 0.376 ( 9.863 9.863 0.000) 13.948 0.803 ( 18.219 18.219 0.000) 25.765 1.291 ( 2.831 2.831 0.000) 4.003 1.373 ( 6.555 6.555 0.000) 9.271 1.574 ( 3.081 3.081 0.000) 4.358 1.860 ( 3.955 3.955 0.000) 5.594 1.864 ( 3.463 3.463 0.000) 4.897 2.001 ( -1.493 -1.493 0.000) 2.111 2.300 ( 1.713 1.713 0.000) 2.423 2.811 ( 2.505 2.505 0.000) 3.542 3.187 ( -6.410 -6.410 0.000) 9.065 4.380 ( -2.968 -2.968 0.000) 4.197 6.192 ( -0.929 -0.929 0.000) 1.313 6.439 ( -4.317 -4.317 0.000) 6.106 6.558 ( 1.343 1.343 0.000) 1.899 6.568 ( 2.953 2.953 0.000) 4.176 7.677 ( -12.404 -12.404 0.000) 17.542======================= Grid point 15 (9/112) =======================q-point: ( 0.17 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.598 ( 11.394 6.703 0.000) 13.219 0.624 ( 15.857 -0.479 0.000) 15.865 1.138 ( 13.928 11.627 0.000) 18.143 1.334 ( 1.973 5.718 0.000) 6.048 1.532 ( 7.260 5.174 0.000) 8.915 1.642 ( 3.841 3.633 0.000) 5.287 1.907 ( 2.632 5.283 0.000) 5.903 1.982 ( 0.540 0.054 0.000) 0.543 1.991 ( 6.229 1.570 0.000) 6.423 2.390 ( 8.081 -1.759 0.000) 8.271 2.851 ( 1.098 2.439 0.000) 2.674 3.021 ( -9.160 -4.387 0.000) 10.157 4.438 ( 7.425 -13.461 0.000) 15.373 6.161 ( -2.061 -1.333 0.000) 2.455 6.327 ( -6.943 -6.702 0.000) 9.650 6.557 ( -2.257 1.435 0.000) 2.675 6.561 ( -3.146 9.028 0.000) 9.561 7.361 ( -17.368 -8.210 0.000) 19.211======================= Grid point 16 (10/112) =======================q-point: ( 0.25 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.810 ( 9.447 4.952 0.000) 10.667 0.916 ( 12.665 0.081 0.000) 12.665 1.315 ( 3.354 4.137 0.000) 5.326 1.370 ( 1.391 6.934 0.000) 7.073 1.634 ( 3.288 5.027 0.000) 6.007 1.729 ( 4.795 2.429 0.000) 5.376 1.960 ( 2.593 4.128 0.000) 4.875 2.056 ( 6.845 2.271 0.000) 7.212 2.102 ( 5.083 0.790 0.000) 5.144 2.616 ( 13.378 -3.838 0.000) 13.918 2.755 ( -10.943 -3.987 0.000) 11.647 2.946 ( 2.522 2.120 0.000) 3.295 4.635 ( 11.539 -16.043 0.000) 19.761 6.111 ( -2.991 -2.128 0.000) 3.671 6.161 ( -9.552 -8.982 0.000) 13.112 6.431 ( -10.628 -0.594 0.000) 10.645 6.465 ( -5.708 12.408 0.000) 13.658 7.055 ( -12.052 -1.515 0.000) 12.147======================= Grid point 17 (11/112) =======================q-point: ( 0.33 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.968 ( 6.393 3.974 0.000) 7.528 1.121 ( 7.846 1.726 0.000) 8.034 1.303 ( -3.220 0.718 0.000) 3.299 1.382 ( -0.228 6.831 0.000) 6.835 1.697 ( 3.723 3.534 0.000) 5.133 1.832 ( 5.281 1.120 0.000) 5.399 2.008 ( 2.025 2.880 0.000) 3.520 2.197 ( 4.269 0.711 0.000) 4.328 2.204 ( 6.374 2.832 0.000) 6.975 2.513 ( -12.481 -3.465 0.000) 12.953 2.881 ( 12.348 -4.413 0.000) 13.113 3.037 ( 5.942 0.508 0.000) 5.963 4.883 ( 12.953 -16.375 0.000) 20.878 5.948 ( -11.630 -10.965 0.000) 15.984 6.037 ( -4.429 -2.408 0.000) 5.041 6.178 ( -12.836 -1.625 0.000) 12.939 6.372 ( -2.566 14.403 0.000) 14.630 6.862 ( -8.429 4.010 0.000) 9.334======================= Grid point 18 (12/112) =======================q-point: ( 0.42 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.070 ( 3.982 2.773 0.000) 4.852 1.208 ( -2.329 0.491 0.000) 2.380 1.257 ( 2.720 2.417 0.000) 3.639 1.363 ( -1.586 5.150 0.000) 5.388 1.802 ( 6.844 1.466 0.000) 7.000 1.925 ( 3.597 0.223 0.000) 3.604 2.037 ( 0.931 2.563 0.000) 2.726 2.249 ( -8.540 3.507 0.000) 9.232 2.268 ( 2.761 1.263 0.000) 3.036 2.304 ( -1.332 -1.974 0.000) 2.382 3.088 ( 7.890 -4.474 0.000) 9.070 3.152 ( 4.492 -2.130 0.000) 4.971 5.149 ( 13.674 -16.137 0.000) 21.151 5.700 ( -13.071 -13.030 0.000) 18.457 5.945 ( -4.156 -1.192 0.000) 4.323 5.970 ( -7.186 -0.994 0.000) 7.255 6.384 ( 3.811 13.630 0.000) 14.153 6.688 ( -9.089 7.822 0.000) 11.991======================= Grid point 19 (13/112) =======================q-point: (-0.50 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.140 ( -3.352 1.239 0.000) 3.574 1.140 ( 3.352 1.239 0.000) 3.574 1.321 ( -2.692 3.523 0.000) 4.434 1.321 ( 2.692 3.523 0.000) 4.434 1.939 ( -4.190 -1.221 0.000) 4.365 1.939 ( 4.190 -1.221 0.000) 4.365 2.070 ( -4.739 3.355 0.000) 5.807 2.070 ( 4.739 3.355 0.000) 5.807 2.304 ( -0.796 1.541 0.000) 1.734 2.304 ( 0.796 1.541 0.000) 1.734 3.185 ( -1.611 -3.874 0.000) 4.195 3.185 ( 1.611 -3.874 0.000) 4.195 5.428 ( -13.980 -15.025 0.000) 20.523 5.428 ( 13.980 -15.025 0.000) 20.523 5.899 ( -0.167 -0.534 0.000) 0.559 5.899 ( 0.167 -0.534 0.000) 0.559 6.510 ( -8.182 11.167 0.000) 13.844 6.510 ( 8.182 11.167 0.000) 13.844======================= Grid point 28 (14/112) =======================q-point: ( 0.17 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.721 ( 9.696 9.696 0.000) 13.712 0.762 ( 9.031 9.031 0.000) 12.771 1.335 ( 6.436 6.436 0.000) 9.102 1.432 ( 3.908 3.908 0.000) 5.527 1.681 ( 7.969 7.969 0.000) 11.270 1.719 ( 3.722 3.722 0.000) 5.263 1.994 ( 2.690 2.690 0.000) 3.805 2.010 ( 3.378 3.378 0.000) 4.777 2.082 ( 6.896 6.896 0.000) 9.752 2.367 ( 1.117 1.117 0.000) 1.579 2.826 ( -6.847 -6.847 0.000) 9.684 2.967 ( 0.772 0.772 0.000) 1.091 4.277 ( -1.369 -1.369 0.000) 1.935 6.117 ( -2.917 -2.917 0.000) 4.126 6.163 ( -9.501 -9.501 0.000) 13.437 6.532 ( -4.904 -4.904 0.000) 6.935 6.684 ( 2.708 2.708 0.000) 3.830 7.171 ( -9.126 -9.126 0.000) 12.906======================= Grid point 29 (15/112) =======================q-point: ( 0.25 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.937 ( 8.094 7.303 0.000) 10.902 0.956 ( 12.324 4.395 0.000) 13.084 1.379 ( -1.356 1.464 0.000) 1.996 1.497 ( 2.528 5.144 0.000) 5.731 1.790 ( 3.511 3.329 0.000) 4.838 1.795 ( 2.955 9.807 0.000) 10.242 2.043 ( 2.025 2.782 0.000) 3.441 2.119 ( 6.744 3.644 0.000) 7.666 2.165 ( 2.140 7.034 0.000) 7.353 2.507 ( 11.886 -6.797 0.000) 13.692 2.645 ( -10.021 -6.429 0.000) 11.906 3.000 ( 2.020 2.690 0.000) 3.364 4.362 ( 8.545 -9.012 0.000) 12.419 5.950 ( -11.689 -11.755 0.000) 16.577 6.049 ( -3.723 -3.780 0.000) 5.306 6.350 ( -12.276 -7.355 0.000) 14.311 6.686 ( -1.741 8.446 0.000) 8.624 7.035 ( -4.753 -0.310 0.000) 4.763======================= Grid point 30 (16/112) =======================q-point: ( 0.33 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 296Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.075 ( 5.449 6.279 0.000) 8.313 1.171 ( 8.648 3.322 0.000) 9.264 1.318 ( -3.848 0.655 0.000) 3.904 1.522 ( -0.403 6.073 0.000) 6.086 1.819 ( 0.599 8.477 0.000) 8.498 1.867 ( 4.237 2.296 0.000) 4.819 2.071 ( 0.982 2.828 0.000) 2.993 2.228 ( 4.035 2.637 0.000) 4.820 2.232 ( 3.145 -1.731 0.000) 3.590 2.454 ( -8.105 -0.937 0.000) 8.159 2.759 ( 12.140 -7.296 0.000) 14.164 3.049 ( 2.813 0.486 0.000) 2.854 4.576 ( 12.179 -12.305 0.000) 17.313 5.699 ( -13.313 -13.262 0.000) 18.791 5.970 ( -4.074 -4.047 0.000) 5.742 6.099 ( -11.559 -5.753 0.000) 12.912 6.649 ( -1.186 11.954 0.000) 12.013 6.950 ( -4.425 4.152 0.000) 6.068======================= Grid point 31 (17/112) =======================q-point: ( 0.42 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.154 ( 2.604 5.395 0.000) 5.990 1.238 ( -2.784 2.366 0.000) 3.654 1.313 ( 4.907 3.211 0.000) 5.864 1.479 ( -3.422 5.786 0.000) 6.722 1.857 ( 3.455 4.032 0.000) 5.310 1.944 ( 2.684 1.578 0.000) 3.114 2.086 ( 0.568 1.978 0.000) 2.058 2.189 ( -6.016 -6.053 0.000) 8.534 2.308 ( 3.562 2.514 0.000) 4.360 2.377 ( -0.479 5.466 0.000) 5.487 2.967 ( 8.258 -7.068 0.000) 10.870 3.097 ( 1.363 -3.182 0.000) 3.462 4.837 ( 13.746 -13.598 0.000) 19.336 5.419 ( -14.553 -14.084 0.000) 20.252 5.894 ( -3.178 -3.504 0.000) 4.731 5.920 ( -5.983 -3.709 0.000) 7.040 6.658 ( 2.317 12.421 0.000) 12.636 6.848 ( -5.606 7.363 0.000) 9.254======================= Grid point 32 (18/112) =======================q-point: (-0.50 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.193 ( -1.736 3.990 0.000) 4.351 1.193 ( 1.736 3.990 0.000) 4.351 1.402 ( -4.091 4.304 0.000) 5.938 1.402 ( 4.091 4.304 0.000) 5.938 1.939 ( -3.459 0.859 0.000) 3.564 1.939 ( 3.459 0.859 0.000) 3.564 2.101 ( -1.734 -0.113 0.000) 1.738 2.101 ( 1.734 -0.113 0.000) 1.738 2.361 ( -1.674 3.731 0.000) 4.090 2.361 ( 1.674 3.731 0.000) 4.090 3.082 ( -3.147 -5.937 0.000) 6.720 3.082 ( 3.147 -5.937 0.000) 6.720 5.123 ( -14.779 -14.162 0.000) 20.469 5.123 ( 14.779 -14.162 0.000) 20.469 5.860 ( -0.239 -3.026 0.000) 3.035 5.860 ( 0.239 -3.026 0.000) 3.035 6.737 ( -5.158 10.411 0.000) 11.619 6.737 ( 5.158 10.411 0.000) 11.619======================= Grid point 42 (19/112) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.084 ( 6.979 6.979 0.000) 9.870 1.088 ( 8.229 8.229 0.000) 11.637 1.371 ( -1.770 -1.770 0.000) 2.503 1.580 ( 3.206 3.206 0.000) 4.534 1.853 ( 3.015 3.015 0.000) 4.264 1.961 ( 5.694 5.694 0.000) 8.053 2.080 ( 1.733 1.733 0.000) 2.451 2.173 ( 0.790 0.790 0.000) 1.117 2.352 ( -2.096 -2.096 0.000) 2.964 2.383 ( 7.694 7.694 0.000) 10.881 2.526 ( -4.587 -4.587 0.000) 6.487 3.040 ( 1.230 1.230 0.000) 1.739 4.301 ( 2.450 2.450 0.000) 3.464 5.701 ( -12.988 -12.988 0.000) 18.368 5.967 ( -4.280 -4.280 0.000) 6.054 6.164 ( -10.417 -10.417 0.000) 14.732 6.797 ( 3.123 3.123 0.000) 4.416 7.033 ( -0.233 -0.233 0.000) 0.330======================= Grid point 43 (20/112) =======================q-point: ( 0.33 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.205 ( 4.845 6.358 0.000) 7.993 1.254 ( 7.576 4.778 0.000) 8.957 1.328 ( -2.114 0.448 0.000) 2.161 1.618 ( 0.245 3.647 0.000) 3.655 1.918 ( 3.598 2.679 0.000) 4.486 1.999 ( -1.770 8.492 0.000) 8.674 2.111 ( 0.768 1.394 0.000) 1.592 2.135 ( -3.895 -6.380 0.000) 7.475 2.283 ( 0.630 1.034 0.000) 1.211 2.477 ( -0.844 1.857 0.000) 2.040 2.629 ( 11.915 -3.788 0.000) 12.502 3.052 ( 0.051 -0.201 0.000) 0.207 4.424 ( 8.888 -2.935 0.000) 9.360 5.435 ( -13.519 -12.863 0.000) 18.661 5.883 ( -3.985 -4.493 0.000) 6.006 5.965 ( -8.767 -7.217 0.000) 11.355 6.834 ( 1.161 6.691 0.000) 6.791 7.015 ( -1.672 2.275 0.000) 2.823======================= Grid point 44 (21/112) =======================q-point: ( 0.42 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.273 ( 1.980 6.135 0.000) 6.447 1.297 ( -0.793 3.454 0.000) 3.544 1.382 ( 5.399 3.509 0.000) 6.439 1.580 ( -3.940 4.046 0.000) 5.647 1.951 ( -1.428 4.906 0.000) 5.110 1.980 ( 1.163 1.560 0.000) 1.945 2.067 ( -1.182 -5.076 0.000) 5.211 2.116 ( -0.264 1.212 0.000) 1.240 2.345 ( 4.121 0.213 0.000) 4.126 2.462 ( -1.212 2.398 0.000) 2.686 2.837 ( 8.672 -4.784 0.000) 9.904 3.037 ( -1.749 -2.401 0.000) 2.971 4.633 ( 11.742 -6.598 0.000) 13.469 5.160 ( -13.849 -11.505 0.000) 18.004 5.814 ( -2.709 -4.354 0.000) 5.128 5.830 ( -4.501 -5.052 0.000) 6.767 6.861 ( 1.792 7.794 0.000) 7.998 6.968 ( -2.875 4.534 0.000) 5.369======================= Grid point 45 (22/112) =======================q-point: (-0.50 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.291 ( -0.177 5.517 0.000) 5.520 1.291 ( 0.177 5.517 0.000) 5.520 1.484 ( -5.041 3.672 0.000) 6.237 1.484 ( 5.041 3.672 0.000) 6.237 1.956 ( -1.618 0.537 0.000) 1.705 1.956 ( 1.618 0.537 0.000) 1.705 2.095 ( -1.908 0.191 0.000) 1.918 2.095 ( 1.908 0.191 0.000) 1.918 2.419 ( -3.030 1.219 0.000) 3.266 2.419 ( 3.030 1.219 0.000) 3.266 2.973 ( -4.900 -4.231 0.000) 6.474 2.973 ( 4.900 -4.231 0.000) 6.474 4.886 ( -13.365 -9.343 0.000) 16.307 4.886 ( 13.365 -9.343 0.000) 16.307 5.785 ( -0.150 -4.297 0.000) 4.299 5.785 ( 0.150 -4.297 0.000) 4.299 6.909 ( -2.854 6.690 0.000) 7.273 6.909 ( 2.854 6.690 0.000) 7.273======================= Grid point 56 (23/112) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.318 ( 4.689 4.689 0.000) 6.631 1.342 ( 1.129 1.129 0.000) 1.596 1.353 ( 4.938 4.938 0.000) 6.983 1.664 ( 0.642 0.642 0.000) 0.908 1.977 ( 3.320 3.320 0.000) 4.695 2.020 ( -4.569 -4.569 0.000) 6.462 2.132 ( 2.921 2.921 0.000) 4.131 2.133 ( 0.564 0.564 0.000) 0.798 2.223 ( -3.391 -3.391 0.000) 4.796 2.495 ( -0.342 -0.342 0.000) 0.484 2.667 ( 6.289 6.289 0.000) 8.893 3.041 ( -0.935 -0.935 0.000) 1.323 4.441 ( 4.052 4.052 0.000) 5.730 5.189 ( -11.759 -11.759 0.000) 16.630 5.796 ( -4.064 -4.064 0.000) 5.747 5.826 ( -6.285 -6.285 0.000) 8.888 6.929 ( 3.190 3.190 0.000) 4.511 7.040 ( 0.286 0.286 0.000) 0.405======================= Grid point 57 (24/112) =======================q-point: ( 0.42 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.374 ( 1.810 4.104 0.000) 4.485 1.386 ( 2.101 4.927 0.000) 5.356 1.447 ( 4.481 2.799 0.000) 5.283 1.635 ( -3.512 1.264 0.000) 3.732 1.960 ( -1.290 -2.024 0.000) 2.400 2.042 ( -5.584 4.012 0.000) 6.876 2.052 ( 3.819 2.328 0.000) 4.473 2.143 ( -0.269 1.562 0.000) 1.585 2.290 ( 5.423 -5.245 0.000) 7.544 2.463 ( -2.689 -2.122 0.000) 3.426 2.810 ( 7.104 1.998 0.000) 7.380 3.008 ( -2.537 -0.594 0.000) 2.606 4.564 ( 7.912 -0.636 0.000) 7.937 4.961 ( -11.091 -8.601 0.000) 14.035 5.726 ( -2.722 -4.226 0.000) 5.027 5.727 ( -3.359 -4.941 0.000) 5.975 6.976 ( 1.779 3.940 0.000) 4.323 7.032 ( -0.950 1.972 0.000) 2.189======================= Grid point 58 (25/112) =======================q-point: (-0.50 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.401 ( -0.551 5.208 0.000) 5.237 1.401 ( 0.551 5.208 0.000) 5.237 1.542 ( -5.081 1.955 0.000) 5.444 1.542 ( 5.081 1.955 0.000) 5.444 1.967 ( -1.962 1.073 0.000) 2.236 1.967 ( 1.962 1.073 0.000) 2.236 2.117 ( -2.387 1.751 0.000) 2.960 2.117 ( 2.387 1.751 0.000) 2.960 2.391 ( -4.461 -3.908 0.000) 5.931 2.391 ( 4.461 -3.908 0.000) 5.931 2.934 ( -5.000 0.257 0.000) 5.007 2.934 ( 5.000 0.257 0.000) 5.007 4.747 ( -10.101 -4.805 0.000) 11.186 4.747 ( 10.101 -4.805 0.000) 11.186 5.696 ( -0.139 -4.441 0.000) 4.443 5.696 ( 0.139 -4.441 0.000) 4.443 7.007 ( -1.414 3.356 0.000) 3.642 7.007 ( 1.414 3.356 0.000) 3.642======================= Grid point 70 (26/112) =======================q-point: ( 0.42 0.42 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.456 ( 3.705 3.705 0.000) 5.240 1.463 ( 2.660 2.660 0.000) 3.762 1.495 ( 2.285 2.285 0.000) 3.232 1.626 ( -2.095 -2.095 0.000) 2.963 1.954 ( 1.432 1.432 0.000) 2.025 2.081 ( -1.576 -1.576 0.000) 2.228 2.106 ( 2.706 2.706 0.000) 3.827 2.175 ( -0.219 -0.219 0.000) 0.310 2.206 ( 0.936 0.936 0.000) 1.323 2.391 ( -4.665 -4.665 0.000) 6.597 2.882 ( 4.325 4.325 0.000) 6.117 2.998 ( -0.904 -0.904 0.000) 1.278 4.593 ( 3.174 3.174 0.000) 4.488 4.807 ( -6.909 -6.909 0.000) 9.771 5.646 ( -2.908 -2.908 0.000) 4.113 5.653 ( -2.918 -2.918 0.000) 4.127 7.030 ( 1.684 1.684 0.000) 2.382 7.054 ( 0.367 0.367 0.000) 0.519======================= Grid point 71 (27/112) =======================q-point: (-0.50 0.42 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.491 ( -0.071 3.628 0.000) 3.629 1.491 ( 0.071 3.628 0.000) 3.629 1.561 ( -3.930 0.045 0.000) 3.930 1.561 ( 3.930 0.045 0.000) 3.930 2.010 ( -3.854 3.014 0.000) 4.893 2.010 ( 3.854 3.014 0.000) 4.893 2.151 ( -1.654 1.355 0.000) 2.139 2.151 ( 1.654 1.355 0.000) 2.139 2.290 ( -5.163 -5.314 0.000) 7.409 2.290 ( 5.163 -5.314 0.000) 7.409 2.960 ( -3.025 1.650 0.000) 3.446 2.960 ( 3.025 1.650 0.000) 3.446 4.682 ( -5.524 -1.939 0.000) 5.855 4.682 ( 5.524 -1.939 0.000) 5.855 5.619 ( -0.270 -2.940 0.000) 2.953 5.619 ( 0.270 -2.940 0.000) 2.953 7.051 ( -0.567 1.229 0.000) 1.353 7.051 ( 0.567 1.229 0.000) 1.353======================= Grid point 90 (28/112) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.541 ( -0.000 -0.000 0.000) 0.000 1.541 ( 0.000 0.000 0.000) 0.000 1.548 ( 0.000 0.000 0.000) 0.000 1.548 ( 0.000 0.000 0.000) 0.000 2.055 ( -0.000 -0.000 0.000) 0.000 2.055 ( -0.000 -0.000 0.000) 0.000 2.164 ( 0.000 0.000 0.000) 0.000 2.164 ( 0.000 0.000 0.000) 0.000 2.222 ( 0.000 0.000 0.000) 0.000 2.222 ( 0.000 0.000 0.000) 0.000 2.979 ( 0.000 0.000 0.000) 0.000 2.979 ( 0.000 0.000 0.000) 0.000 4.663 ( 0.000 0.000 0.000) 0.000 4.663 ( 0.000 0.000 0.000) 0.000 5.588 ( 0.000 0.000 0.000) 0.000 5.588 ( 0.000 0.000 0.000) 0.000 7.063 ( 0.000 0.000 0.000) 0.000 7.063 ( 0.000 0.000 0.000) 0.000======================= Grid point 169 (29/112) =======================q-point: ( 0.00 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.213 ( -0.000 0.000 10.608) 10.608 0.213 ( 0.000 0.000 10.608) 10.608 0.254 ( -0.000 -0.000 12.867) 12.867 1.220 ( 0.000 0.000 -0.881) 0.881 1.220 ( 0.000 0.000 -0.881) 0.881 1.515 ( -0.000 -0.000 0.839) 0.839 1.515 ( -0.000 -0.000 0.839) 0.839 1.770 ( -0.000 -0.000 -0.962) 0.962 1.770 ( 0.000 0.000 -0.962) 0.962 1.985 ( 0.000 0.000 -5.376) 5.376 2.681 ( -0.000 -0.000 3.303) 3.303 3.325 ( -0.000 -0.000 -0.376) 0.376 4.452 ( 0.000 0.000 0.211) 0.211 4.452 ( -0.000 0.000 0.211) 0.211 6.206 ( 0.000 0.000 -0.093) 0.093 6.522 ( -0.000 0.000 -0.017) 0.017 6.522 ( 0.000 0.000 -0.017) 0.017 9.803 ( 0.000 0.000 0.089) 0.089======================= Grid point 170 (30/112) =======================q-point: ( 0.08 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.257 ( 9.996 0.000 2.212) 10.238 0.403 ( 14.083 0.000 4.958) 14.930 0.590 ( 20.718 0.000 5.423) 21.416 1.231 ( 1.027 0.000 -0.690) 1.238 1.326 ( 8.774 0.000 0.379) 8.782 1.541 ( 2.500 0.000 1.010) 2.696 1.787 ( 1.702 0.000 -1.106) 2.030 1.792 ( 5.635 0.000 -5.697) 8.013 1.983 ( 0.332 0.000 -3.548) 3.564 2.164 ( 14.317 0.000 -9.793) 17.346 2.757 ( 4.347 0.000 -0.195) 4.351 3.214 ( -7.239 0.000 -2.849) 7.779 4.500 ( 4.720 0.000 0.163) 4.723 5.562 ( 50.934 0.000 -42.563) 66.377 6.203 ( -0.270 0.000 -0.006) 0.270 6.493 ( -2.853 0.000 -0.012) 2.853 6.536 ( 1.118 0.000 -0.040) 1.118 8.696 ( -60.506 0.000 42.161) 73.746======================= Grid point 171 (31/112) =======================q-point: ( 0.17 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.495 ( 12.448 0.000 -2.559) 12.709 0.687 ( 13.525 0.000 1.991) 13.671 0.980 ( 16.689 0.000 -0.606) 16.700 1.257 ( 1.435 0.000 -0.357) 1.479 1.513 ( 8.640 0.000 2.681) 9.046 1.612 ( 4.555 0.000 1.375) 4.758 1.835 ( 3.024 0.000 -1.365) 3.317 1.885 ( 3.491 0.000 -5.368) 6.403 2.030 ( 4.693 0.000 0.666) 4.740 2.364 ( 9.339 0.000 -4.128) 10.210 2.833 ( 3.622 0.000 1.368) 3.872 3.050 ( -8.832 0.000 -1.757) 9.005 4.636 ( 8.713 0.000 0.049) 8.713 6.099 ( 8.529 0.000 -16.049) 18.175 6.206 ( 1.372 0.000 -4.276) 4.491 6.409 ( -5.567 0.000 -0.002) 5.567 6.545 ( -1.137 0.000 0.309) 1.178 7.745 ( -37.680 0.000 21.985) 43.625======================= Grid point 172 (32/112) =======================q-point: ( 0.25 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.728 ( 10.395 0.000 -3.034) 10.829 0.930 ( 10.536 0.000 0.773) 10.564 1.213 ( 6.427 0.000 -4.503) 7.847 1.284 ( 1.234 0.000 -0.153) 1.244 1.641 ( 3.788 0.000 4.499) 5.881 1.717 ( 5.699 0.000 1.477) 5.887 1.902 ( 3.459 0.000 -1.399) 3.731 1.981 ( 6.925 0.000 -3.277) 7.662 2.141 ( 5.461 0.000 2.654) 6.072 2.544 ( 6.305 0.000 -8.251) 10.384 2.878 ( -2.923 0.000 5.106) 5.884 2.935 ( 3.644 0.000 1.298) 3.868 4.841 ( 11.522 0.000 -0.064) 11.522 6.130 ( -1.381 0.000 -0.471) 1.460 6.205 ( -2.964 0.000 -6.863) 7.476 6.272 ( -8.022 0.000 0.005) 8.022 6.446 ( -9.663 0.000 1.477) 9.775 7.141 ( -22.408 0.000 5.760) 23.136======================= Grid point 173 (33/112) =======================q-point: ( 0.33 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.906 ( 7.529 0.000 -2.149) 7.830 1.106 ( 7.128 0.000 0.293) 7.134 1.270 ( 0.192 0.000 -2.362) 2.370 1.303 ( 0.586 0.000 -0.072) 0.591 1.691 ( 2.432 0.000 2.389) 3.409 1.832 ( 5.576 0.000 1.077) 5.679 1.965 ( 2.652 0.000 -1.093) 2.869 2.128 ( 6.356 0.000 -2.567) 6.854 2.213 ( 0.878 0.000 0.685) 1.114 2.515 ( -6.772 0.000 -3.114) 7.454 2.947 ( 9.081 0.000 1.466) 9.198 3.066 ( 7.664 0.000 3.478) 8.416 5.089 ( 13.047 0.000 -0.125) 13.048 6.059 ( -6.090 0.000 -0.163) 6.093 6.090 ( -10.125 0.000 -0.005) 10.125 6.137 ( -5.075 0.000 -2.041) 5.470 6.199 ( -9.419 0.000 -0.090) 9.420 6.816 ( -12.261 0.000 -0.110) 12.262======================= Grid point 174 (34/112) =======================q-point: ( 0.42 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.040 ( 6.146 0.000 -0.125) 6.148 1.219 ( 4.230 0.000 0.111) 4.232 1.239 ( -3.093 0.000 1.709) 3.534 1.305 ( -0.488 0.000 -0.033) 0.489 1.772 ( 6.108 0.000 -1.530) 6.296 1.931 ( 4.116 0.000 0.457) 4.141 2.001 ( 0.729 0.000 -0.621) 0.958 2.120 ( -7.744 0.000 -6.749) 10.273 2.250 ( 4.016 0.000 0.731) 4.082 2.395 ( -4.410 0.000 3.658) 5.730 3.134 ( 8.061 0.000 0.171) 8.063 3.200 ( 4.859 0.000 2.357) 5.401 5.356 ( 13.444 0.000 -0.124) 13.444 5.870 ( -11.801 0.000 -0.037) 11.801 5.934 ( -5.472 0.000 -0.927) 5.550 5.945 ( -7.400 0.000 -1.287) 7.511 6.212 ( 5.034 0.000 -0.721) 5.085 6.585 ( -11.428 0.000 -0.830) 11.459======================= Grid point 175 (35/112) =======================q-point: (-0.50 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.154 ( -5.152 0.000 2.206) 5.604 1.154 ( 5.152 0.000 2.206) 5.604 1.280 ( -2.054 0.000 0.019) 2.054 1.280 ( 2.054 0.000 0.019) 2.054 1.933 ( -9.506 0.000 -5.141) 10.807 1.933 ( 9.506 0.000 -5.141) 10.807 1.991 ( -1.769 0.000 -0.113) 1.773 1.991 ( 1.769 0.000 -0.113) 1.773 2.323 ( -3.336 0.000 2.518) 4.180 2.323 ( 3.336 0.000 2.518) 4.180 3.235 ( -1.657 0.000 1.001) 1.936 3.235 ( 1.657 0.000 1.001) 1.936 5.621 ( -12.956 0.000 -0.084) 12.956 5.621 ( 12.956 0.000 -0.084) 12.956 5.874 ( -0.313 0.000 -1.389) 1.424 5.874 ( 0.313 0.000 -1.389) 1.424 6.365 ( -9.918 0.000 -0.704) 9.943 6.365 ( 9.918 0.000 -0.704) 9.943======================= Grid point 183 (36/112) =======================q-point: ( 0.08 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.370 ( 8.559 8.559 0.234) 12.106 0.395 ( 7.431 7.431 4.868) 11.582 0.833 ( 16.155 16.155 2.352) 22.968 1.298 ( 3.230 3.230 0.780) 4.635 1.355 ( 5.859 5.859 -1.707) 8.459 1.597 ( 3.967 3.967 2.153) 6.009 1.816 ( 3.254 3.254 -4.585) 6.496 1.850 ( 3.912 3.912 -1.035) 5.629 1.984 ( 0.512 0.512 -1.960) 2.089 2.236 ( 5.090 5.090 -5.834) 9.266 2.794 ( 2.847 2.847 -1.067) 4.165 3.152 ( -5.723 -5.723 -2.755) 8.549 4.385 ( -2.828 -2.828 0.537) 4.035 5.999 ( 25.428 25.428 -33.181) 48.930 6.194 ( -0.813 -0.813 0.215) 1.170 6.437 ( -4.400 -4.400 -0.214) 6.226 6.572 ( 2.140 2.140 0.152) 3.030 8.251 ( -34.106 -34.106 35.110) 59.658======================= Grid point 184 (37/112) =======================q-point: ( 0.17 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.568 ( 11.102 6.755 -2.482) 13.231 0.648 ( 14.475 -0.301 2.099) 14.629 1.122 ( 11.383 10.183 -1.803) 15.379 1.343 ( 2.194 7.056 0.605) 7.414 1.517 ( 7.946 1.888 -0.824) 8.208 1.684 ( 4.566 5.624 3.651) 8.112 1.882 ( 3.625 3.300 -2.566) 5.533 1.926 ( 2.891 4.925 -2.491) 6.230 2.035 ( 4.797 0.609 1.311) 5.010 2.357 ( 7.738 -0.714 -3.118) 8.373 2.847 ( 2.102 0.933 -0.337) 2.324 3.010 ( -7.579 -3.543 -0.955) 8.421 4.442 ( 7.271 -13.018 0.400) 14.917 6.164 ( -1.810 -0.826 0.136) 1.994 6.317 ( 0.972 4.707 -9.103) 10.294 6.329 ( -0.832 1.202 -6.748) 6.905 6.593 ( -0.948 3.089 0.512) 3.272 7.586 ( -30.129 -14.212 17.309) 37.541======================= Grid point 185 (38/112) =======================q-point: ( 0.25 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.781 ( 9.682 5.058 -2.922) 11.308 0.922 ( 12.242 0.115 0.608) 12.257 1.264 ( 3.182 4.167 -4.129) 6.674 1.381 ( 1.222 7.952 0.328) 8.052 1.646 ( 4.752 1.525 1.164) 5.125 1.764 ( 3.552 4.224 3.289) 6.425 1.956 ( 2.717 4.953 -0.423) 5.665 2.007 ( 6.510 2.523 -2.945) 7.578 2.149 ( 6.049 0.951 2.868) 6.762 2.520 ( 5.502 -2.539 -7.352) 9.527 2.830 ( -2.361 -4.631 5.209) 7.359 2.949 ( 2.863 1.445 0.244) 3.216 4.637 ( 11.469 -15.758 0.166) 19.490 6.116 ( -3.034 -2.207 0.513) 3.787 6.158 ( -9.508 -9.111 -0.274) 13.171 6.350 ( -3.174 9.631 -5.750) 11.657 6.491 ( -9.468 3.599 0.965) 10.175 7.104 ( -17.067 -3.006 4.256) 17.845======================= Grid point 186 (39/112) =======================q-point: ( 0.33 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.948 ( 7.011 4.083 -2.011) 8.359 1.124 ( 7.791 1.742 0.259) 7.987 1.281 ( -0.875 1.171 -1.960) 2.445 1.387 ( -0.487 7.149 0.229) 7.169 1.712 ( 2.676 2.389 1.403) 3.852 1.847 ( 4.705 1.668 1.598) 5.241 2.003 ( 2.067 3.489 -0.529) 4.089 2.136 ( 5.268 0.718 -3.072) 6.140 2.249 ( 2.918 3.195 1.439) 4.560 2.473 ( -7.153 -3.958 -3.397) 8.853 2.922 ( 9.276 -3.118 3.394) 10.358 3.049 ( 6.279 -1.002 1.308) 6.492 4.884 ( 12.948 -16.183 0.095) 20.725 5.946 ( -11.587 -11.063 -0.192) 16.022 6.037 ( -4.828 -2.457 0.045) 5.418 6.171 ( -13.094 -1.173 -0.507) 13.157 6.352 ( -2.124 13.854 -1.971) 14.154 6.864 ( -9.160 4.172 0.102) 10.066======================= Grid point 187 (40/112) =======================q-point: ( 0.42 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.067 ( 5.117 2.831 -0.070) 5.848 1.218 ( -0.436 0.649 0.746) 1.081 1.266 ( 1.978 2.185 0.916) 3.086 1.365 ( -1.614 5.289 0.204) 5.534 1.788 ( 5.351 1.726 -1.230) 5.755 1.931 ( 2.969 0.362 0.596) 3.050 2.033 ( 0.852 2.939 -0.417) 3.089 2.152 ( -5.467 1.923 -6.348) 8.596 2.275 ( 2.195 2.784 0.223) 3.552 2.369 ( -2.551 -2.331 3.533) 4.942 3.101 ( 7.466 -3.513 1.223) 8.341 3.164 ( 4.337 -3.087 1.305) 5.481 5.150 ( 13.658 -16.017 0.080) 21.049 5.699 ( -13.009 -13.068 -0.080) 18.439 5.936 ( -4.612 -1.164 -0.825) 4.827 5.953 ( -7.462 -1.007 -1.624) 7.703 6.376 ( 4.162 13.471 -0.858) 14.125 6.684 ( -9.161 8.103 -0.408) 12.237======================= Grid point 188 (41/112) =======================q-point: (-0.50 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.159 ( -4.040 1.022 1.809) 4.543 1.159 ( 4.040 1.022 1.809) 4.543 1.324 ( -2.587 3.660 0.322) 4.494 1.324 ( 2.587 3.660 0.322) 4.494 1.913 ( -5.663 -0.464 -2.745) 6.310 1.913 ( 5.663 -0.464 -2.745) 6.310 2.050 ( -2.029 3.892 -1.447) 4.621 2.050 ( 2.029 3.892 -1.447) 4.621 2.326 ( -2.317 0.526 1.784) 2.971 2.326 ( 2.317 0.526 1.784) 2.971 3.195 ( -1.602 -3.857 1.014) 4.298 3.195 ( 1.602 -3.857 1.014) 4.298 5.428 ( -13.938 -15.001 0.017) 20.477 5.428 ( 13.938 -15.001 0.017) 20.477 5.883 ( -0.168 -0.510 -1.573) 1.662 5.883 ( 0.168 -0.510 -1.573) 1.662 6.505 ( -8.249 11.248 -0.497) 13.957 6.505 ( 8.249 11.248 -0.497) 13.957======================= Grid point 197 (42/112) =======================q-point: ( 0.17 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.735 ( 8.990 8.990 -2.632) 12.983 0.739 ( 9.275 9.275 1.813) 13.242 1.287 ( 5.337 5.337 -3.967) 8.527 1.464 ( 4.298 4.298 2.288) 6.495 1.606 ( 5.970 5.970 -4.391) 9.516 1.804 ( 5.740 5.740 5.436) 9.769 1.952 ( 4.121 4.121 -1.761) 6.089 2.062 ( 3.243 3.243 2.847) 5.398 2.071 ( 6.943 6.943 -1.206) 9.892 2.349 ( 1.139 1.139 -1.777) 2.398 2.816 ( -5.162 -5.162 -0.868) 7.352 2.962 ( 0.092 0.092 -0.485) 0.502 4.287 ( -1.322 -1.322 0.984) 2.113 6.121 ( -2.965 -2.965 0.412) 4.214 6.158 ( -9.532 -9.532 -0.480) 13.490 6.489 ( 1.295 1.295 -4.879) 5.211 6.638 ( 1.410 1.410 -2.301) 3.045 7.269 ( -14.909 -14.909 8.044) 22.567======================= Grid point 198 (43/112) =======================q-point: ( 0.25 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.912 ( 8.334 7.534 -2.535) 11.518 0.965 ( 11.890 4.503 0.879) 12.744 1.336 ( -0.011 2.366 -3.485) 4.212 1.522 ( 1.716 5.089 1.649) 5.618 1.717 ( 4.941 4.932 -3.287) 7.716 1.881 ( 1.782 7.222 4.700) 8.799 2.042 ( 4.105 2.406 0.215) 4.763 2.109 ( 1.403 7.845 -0.758) 8.005 2.190 ( 5.472 3.727 2.126) 6.953 2.441 ( 4.986 -5.202 -5.311) 8.951 2.704 ( -2.706 -7.423 4.550) 9.117 2.990 ( 2.183 2.356 -1.010) 3.367 4.369 ( 8.348 -8.813 0.746) 12.162 5.946 ( -11.638 -11.779 -0.450) 16.565 6.052 ( -3.855 -3.939 0.244) 5.517 6.360 ( -12.233 -6.749 1.086) 14.013 6.645 ( -0.812 8.558 -3.864) 9.425 7.057 ( -6.555 -1.289 1.889) 6.943======================= Grid point 199 (44/112) =======================q-point: ( 0.33 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.058 ( 6.048 6.504 -1.613) 9.026 1.176 ( 8.552 3.419 0.404) 9.219 1.308 ( -2.156 1.390 -0.902) 2.720 1.532 ( -0.951 6.158 0.817) 6.284 1.796 ( 2.654 5.548 -1.430) 6.315 1.906 ( 1.883 4.517 3.022) 5.751 2.081 ( 0.685 3.224 1.279) 3.535 2.161 ( 2.886 2.137 -3.772) 5.208 2.291 ( 3.461 -1.716 2.805) 4.774 2.404 ( -5.237 -0.049 -4.541) 6.931 2.809 ( 9.733 -7.748 4.439) 13.208 3.045 ( 3.155 0.415 -0.464) 3.215 4.580 ( 12.053 -12.209 0.420) 17.162 5.696 ( -13.234 -13.271 -0.314) 18.744 5.969 ( -4.313 -4.139 -0.124) 5.979 6.096 ( -12.295 -5.632 -0.236) 13.525 6.625 ( -0.491 11.921 -2.305) 12.152 6.954 ( -4.771 4.268 0.433) 6.416======================= Grid point 200 (45/112) =======================q-point: ( 0.42 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.152 ( 3.522 5.458 0.079) 6.496 1.252 ( -1.848 2.574 1.074) 3.346 1.320 ( 4.683 3.106 0.652) 5.657 1.483 ( -3.533 5.796 0.370) 6.798 1.845 ( 3.132 3.878 -1.145) 5.115 1.954 ( 1.507 1.849 0.995) 2.584 2.092 ( 0.367 2.039 0.546) 2.142 2.155 ( -3.428 -1.750 -2.846) 4.787 2.316 ( 1.507 -0.505 0.190) 1.601 2.368 ( 0.199 4.310 -0.712) 4.373 2.990 ( 7.468 -7.181 2.221) 10.596 3.099 ( 1.719 -3.142 0.245) 3.590 4.839 ( 13.644 -13.593 0.206) 19.261 5.418 ( -14.478 -14.098 -0.163) 20.209 5.888 ( -3.459 -3.363 -0.652) 4.868 5.908 ( -6.162 -3.291 -1.176) 7.084 6.646 ( 2.749 12.247 -1.214) 12.611 6.848 ( -5.825 7.463 -0.033) 9.468======================= Grid point 201 (46/112) =======================q-point: (-0.50 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.208 ( -2.323 3.897 1.491) 4.776 1.208 ( 2.323 3.897 1.491) 4.776 1.406 ( -4.009 4.267 0.424) 5.870 1.406 ( 4.009 4.267 0.424) 5.870 1.924 ( -3.979 1.193 -1.534) 4.428 1.924 ( 3.979 1.193 -1.534) 4.428 2.104 ( -1.260 1.157 0.398) 1.756 2.104 ( 1.260 1.157 0.398) 1.756 2.355 ( -1.576 2.362 -0.704) 2.926 2.355 ( 1.576 2.362 -0.704) 2.926 3.093 ( -2.686 -5.914 1.053) 6.580 3.093 ( 2.686 -5.914 1.053) 6.580 5.124 ( -14.681 -14.180 0.003) 20.411 5.124 ( 14.681 -14.180 0.003) 20.411 5.849 ( -0.076 -2.648 -1.129) 2.879 5.849 ( 0.076 -2.648 -1.129) 2.879 6.731 ( -5.446 10.339 -0.520) 11.697 6.731 ( 5.446 10.339 -0.520) 11.697======================= Grid point 211 (47/112) =======================q-point: ( 0.25 0.25 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.064 ( 7.302 7.302 -1.949) 10.508 1.097 ( 8.063 8.063 0.810) 11.431 1.353 ( -0.456 -0.456 -1.639) 1.761 1.596 ( 2.666 2.666 1.307) 3.990 1.811 ( 4.323 4.323 -3.157) 6.881 2.011 ( 4.379 4.379 4.016) 7.382 2.079 ( 1.822 1.822 0.121) 2.579 2.197 ( 0.474 0.474 2.134) 2.237 2.308 ( -2.223 -2.223 -3.632) 4.803 2.375 ( 7.723 7.723 -0.846) 10.955 2.567 ( -4.689 -4.689 3.321) 7.416 3.031 ( 1.650 1.650 -0.801) 2.467 4.309 ( 2.306 2.306 0.763) 3.349 5.697 ( -12.920 -12.920 -0.393) 18.276 5.966 ( -4.408 -4.408 -0.049) 6.234 6.171 ( -10.807 -10.807 0.785) 15.304 6.765 ( 3.611 3.611 -3.106) 5.977 7.044 ( -0.529 -0.529 0.950) 1.209======================= Grid point 212 (48/112) =======================q-point: ( 0.33 0.25 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.193 ( 5.314 6.621 -1.034) 8.552 1.258 ( 7.425 4.713 0.465) 8.807 1.333 ( -1.104 1.163 0.395) 1.652 1.625 ( -0.068 3.376 0.653) 3.439 1.893 ( 3.647 3.942 -1.933) 5.707 2.030 ( -1.893 6.950 2.550) 7.641 2.096 ( -1.337 -2.165 -0.683) 2.635 2.172 ( -1.970 -2.385 3.048) 4.343 2.256 ( 0.875 1.155 -2.562) 2.944 2.459 ( -0.448 3.333 -1.861) 3.844 2.651 ( 10.676 -6.225 2.026) 12.523 3.053 ( 0.488 0.275 0.158) 0.582 4.428 ( 8.711 -3.032 0.404) 9.232 5.432 ( -13.442 -12.791 -0.238) 18.557 5.881 ( -4.034 -4.488 -0.226) 6.039 5.966 ( -8.988 -6.967 0.107) 11.372 6.811 ( 1.558 6.760 -2.257) 7.295 7.021 ( -1.903 2.237 0.536) 2.986======================= Grid point 213 (49/112) =======================q-point: ( 0.42 0.25 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.272 ( 2.612 6.071 0.289) 6.615 1.316 ( -0.408 3.786 1.426) 4.066 1.386 ( 5.275 3.304 0.360) 6.234 1.582 ( -4.093 3.911 0.248) 5.667 1.930 ( 0.133 4.254 -1.569) 4.536 1.991 ( -1.919 0.760 0.429) 2.108 2.071 ( 0.784 -2.141 0.779) 2.409 2.142 ( -1.021 0.649 2.552) 2.824 2.322 ( 4.140 0.076 -2.316) 4.744 2.442 ( -1.394 2.203 -2.101) 3.348 2.849 ( 8.471 -5.623 1.195) 10.237 3.045 ( -1.567 -2.127 0.743) 2.745 4.634 ( 11.641 -6.666 0.131) 13.415 5.159 ( -13.798 -11.454 -0.114) 17.933 5.811 ( -2.697 -4.091 -0.256) 4.907 5.829 ( -4.557 -4.465 -0.145) 6.381 6.846 ( 2.183 7.696 -1.492) 8.137 6.968 ( -3.201 4.473 -0.002) 5.500======================= Grid point 214 (50/112) =======================q-point: (-0.50 0.25 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.305 ( -0.951 5.478 1.383) 5.729 1.305 ( 0.951 5.478 1.383) 5.729 1.485 ( -4.988 3.476 0.168) 6.082 1.485 ( 4.988 3.476 0.168) 6.082 1.946 ( -1.794 0.822 -0.970) 2.199 1.946 ( 1.794 0.822 -0.970) 2.199 2.113 ( -2.107 0.383 1.921) 2.877 2.113 ( 2.107 0.383 1.921) 2.877 2.397 ( -3.105 1.014 -2.340) 4.018 2.397 ( 3.105 1.014 -2.340) 4.018 2.983 ( -4.811 -4.397 0.964) 6.589 2.983 ( 4.811 -4.397 0.964) 6.589 4.886 ( -13.309 -9.347 -0.016) 16.263 4.886 ( 13.309 -9.347 -0.016) 16.263 5.783 ( -0.176 -3.772 -0.212) 3.782 5.783 ( 0.176 -3.772 -0.212) 3.782 6.901 ( -3.243 6.576 -0.716) 7.368 6.901 ( 3.243 6.576 -0.716) 7.368======================= Grid point 225 (51/112) =======================q-point: ( 0.33 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.310 ( 4.820 4.820 -0.313) 6.824 1.356 ( 4.763 4.763 0.204) 6.740 1.360 ( 1.694 1.694 1.316) 2.734 1.666 ( 0.459 0.459 0.218) 0.685 1.967 ( 3.646 3.646 -0.896) 5.233 2.014 ( -4.100 -4.100 -0.488) 5.819 2.151 ( 2.612 2.612 1.803) 4.110 2.156 ( 0.694 0.694 1.785) 2.037 2.214 ( -3.715 -3.715 -0.357) 5.266 2.480 ( -1.089 -1.089 -1.578) 2.206 2.658 ( 6.255 6.255 -0.908) 8.893 3.050 ( -0.727 -0.727 0.906) 1.370 4.443 ( 3.927 3.927 0.154) 5.555 5.188 ( -11.703 -11.703 -0.098) 16.550 5.795 ( -3.903 -3.903 -0.063) 5.521 5.833 ( -6.027 -6.027 0.637) 8.548 6.909 ( 3.360 3.360 -2.031) 5.167 7.043 ( 0.079 0.079 0.300) 0.320======================= Grid point 226 (52/112) =======================q-point: ( 0.42 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.381 ( 2.502 4.739 0.855) 5.427 1.400 ( 1.819 4.343 1.215) 4.863 1.445 ( 4.322 2.545 -0.140) 5.018 1.634 ( -3.649 1.128 -0.049) 3.819 1.958 ( -1.259 -1.738 -0.185) 2.154 2.014 ( -1.421 4.003 -1.502) 4.505 2.090 ( -0.283 2.106 2.364) 3.179 2.158 ( -0.443 1.016 1.775) 2.093 2.279 ( 5.095 -4.192 -1.044) 6.680 2.443 ( -2.632 -1.937 -2.165) 3.920 2.806 ( 7.440 1.417 -0.409) 7.585 3.017 ( -2.742 -0.763 0.872) 2.977 4.564 ( 7.869 -0.706 -0.014) 7.901 4.960 ( -11.082 -8.586 -0.035) 14.019 5.730 ( -2.468 -3.868 0.364) 4.602 5.737 ( -3.306 -4.441 0.966) 5.620 6.960 ( 2.067 3.957 -1.577) 4.735 7.030 ( -1.278 1.802 -0.237) 2.222======================= Grid point 227 (53/112) =======================q-point: (-0.50 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.414 ( -0.580 5.060 1.244) 5.243 1.414 ( 0.580 5.060 1.244) 5.243 1.539 ( -5.122 1.786 -0.263) 5.431 1.539 ( 5.122 1.786 -0.263) 5.431 1.963 ( -1.721 1.289 -0.415) 2.190 1.963 ( 1.721 1.289 -0.415) 2.190 2.132 ( -2.202 1.396 1.645) 3.083 2.132 ( 2.202 1.396 1.645) 3.083 2.374 ( -4.194 -3.226 -1.776) 5.581 2.374 ( 4.194 -3.226 -1.776) 5.581 2.936 ( -5.358 -0.209 0.291) 5.370 2.936 ( 5.358 -0.209 0.291) 5.370 4.747 ( -10.107 -4.833 -0.039) 11.203 4.747 ( 10.107 -4.833 -0.039) 11.203 5.704 ( -0.043 -3.938 0.824) 4.024 5.704 ( 0.043 -3.938 0.824) 4.024 6.998 ( -1.770 3.262 -0.927) 3.825 6.998 ( 1.770 3.262 -0.927) 3.825======================= Grid point 239 (54/112) =======================q-point: ( 0.42 0.42 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.467 ( 3.367 3.367 0.890) 4.844 1.473 ( 2.936 2.936 1.137) 4.304 1.488 ( 2.049 2.049 -0.661) 2.972 1.624 ( -2.112 -2.112 -0.172) 2.992 1.954 ( 1.368 1.368 -0.019) 1.935 2.085 ( -1.927 -1.927 0.131) 2.728 2.097 ( 2.540 2.540 -0.698) 3.659 2.177 ( -0.047 -0.047 0.551) 0.555 2.224 ( 1.136 1.136 1.682) 2.326 2.379 ( -4.063 -4.063 -1.293) 5.890 2.874 ( 4.367 4.367 -0.880) 6.238 3.001 ( -1.299 -1.299 0.262) 1.856 4.592 ( 3.142 3.142 -0.119) 4.446 4.807 ( -6.945 -6.945 -0.065) 9.823 5.663 ( -2.727 -2.727 1.663) 4.200 5.664 ( -2.560 -2.560 1.093) 3.781 7.015 ( 1.820 1.820 -1.422) 2.941 7.047 ( 0.145 0.145 -0.632) 0.665======================= Grid point 240 (55/112) =======================q-point: (-0.50 0.42 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.497 ( -0.195 3.027 0.416) 3.061 1.497 ( 0.195 3.027 0.416) 3.061 1.559 ( -3.942 0.422 0.010) 3.965 1.559 ( 3.942 0.422 0.010) 3.965 2.007 ( -3.744 2.955 -0.282) 4.778 2.007 ( 3.744 2.955 -0.282) 4.778 2.155 ( -2.029 0.515 0.484) 2.148 2.155 ( 2.029 0.515 0.484) 2.148 2.292 ( -4.371 -4.077 0.168) 5.979 2.292 ( 4.371 -4.077 0.168) 5.979 2.955 ( -3.343 1.386 -0.476) 3.650 2.955 ( 3.343 1.386 -0.476) 3.650 4.681 ( -5.543 -1.993 -0.130) 5.892 4.681 ( 5.543 -1.993 -0.130) 5.892 5.636 ( -0.094 -2.626 1.652) 3.104 5.636 ( 0.094 -2.626 1.652) 3.104 7.040 ( -0.778 1.180 -1.070) 1.773 7.040 ( 0.778 1.180 -1.070) 1.773======================= Grid point 259 (56/112) =======================q-point: (-0.50 -0.50 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.528 ( -0.000 -0.000 -1.216) 1.216 1.528 ( 0.000 0.000 -1.216) 1.216 1.562 ( 0.000 0.000 1.410) 1.410 1.562 ( 0.000 0.000 1.410) 1.410 2.051 ( 0.000 0.000 -0.365) 0.365 2.051 ( 0.000 0.000 -0.365) 0.365 2.150 ( 0.000 0.000 -1.034) 1.034 2.150 ( 0.000 0.000 -1.034) 1.034 2.247 ( 0.000 0.000 2.106) 2.106 2.247 ( 0.000 0.000 2.106) 2.106 2.971 ( 0.000 0.000 -0.735) 0.735 2.971 ( 0.000 0.000 -0.735) 0.735 4.661 ( 0.000 0.000 -0.194) 0.194 4.661 ( 0.000 0.000 -0.194) 0.194 5.608 ( 0.000 0.000 1.973) 1.973 5.608 ( 0.000 0.000 1.973) 1.973 7.051 ( 0.000 0.000 -1.117) 1.117 7.051 ( 0.000 0.000 -1.117) 1.117======================= Grid point 338 (57/112) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.374 ( -0.000 0.000 6.430) 6.430 0.374 ( 0.000 0.000 6.430) 6.430 0.455 ( -0.000 -0.000 8.308) 8.308 1.201 ( 0.000 0.000 -0.991) 0.991 1.201 ( 0.000 0.000 -0.991) 0.991 1.533 ( -0.000 0.000 0.971) 0.971 1.533 ( -0.000 0.000 0.971) 0.971 1.749 ( -0.000 0.000 -1.116) 1.116 1.749 ( 0.000 0.000 -1.116) 1.116 1.878 ( 0.000 0.000 -5.192) 5.192 2.742 ( 0.000 0.000 2.750) 2.750 3.317 ( -0.000 0.000 -0.413) 0.413 4.457 ( 0.000 0.000 0.211) 0.211 4.457 ( 0.000 0.000 0.211) 0.211 6.204 ( 0.000 0.000 -0.093) 0.093 6.522 ( 0.000 0.000 -0.018) 0.018 6.522 ( 0.000 0.000 -0.018) 0.018 9.804 ( 0.000 0.000 0.089) 0.089======================= Grid point 339 (58/112) =======================q-point: ( 0.08 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.363 ( 0.377 0.000 7.819) 7.828 0.496 ( 10.370 0.000 4.236) 11.202 0.656 ( 15.383 0.000 0.758) 15.402 1.216 ( 1.394 0.000 -0.757) 1.586 1.332 ( 10.957 0.000 0.267) 10.960 1.563 ( 2.924 0.000 1.248) 3.179 1.681 ( 7.566 0.000 -4.596) 8.853 1.762 ( 1.349 0.000 -1.362) 1.917 1.902 ( 2.872 0.000 -4.431) 5.280 2.041 ( 18.438 0.000 -3.366) 18.743 2.773 ( 3.040 0.000 1.335) 3.320 3.175 ( -8.958 0.000 -1.363) 9.061 4.503 ( 4.628 0.000 0.163) 4.631 5.118 ( 46.278 0.000 -11.139) 47.600 6.204 ( -0.057 0.000 0.081) 0.099 6.493 ( -2.844 0.000 -0.013) 2.844 6.535 ( 1.080 0.000 -0.050) 1.081 9.150 ( -53.324 0.000 11.977) 54.653======================= Grid point 340 (59/112) =======================q-point: ( 0.17 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 266Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.460 ( 8.628 0.000 -0.767) 8.662 0.727 ( 11.758 0.000 1.918) 11.913 0.946 ( 12.305 0.000 -2.849) 12.630 1.249 ( 1.743 0.000 -0.369) 1.782 1.571 ( 11.312 0.000 3.021) 11.708 1.645 ( 5.050 0.000 1.973) 5.422 1.803 ( 2.659 0.000 -1.968) 3.309 1.810 ( 5.522 0.000 -2.401) 6.021 2.009 ( 7.703 0.000 -2.428) 8.077 2.294 ( 8.047 0.000 -2.821) 8.527 2.858 ( 5.308 0.000 1.093) 5.419 3.020 ( -6.485 0.000 -1.212) 6.597 4.637 ( 8.586 0.000 0.049) 8.586 5.823 ( 22.001 0.000 -10.111) 24.213 6.197 ( -0.768 0.000 0.318) 0.831 6.409 ( -5.556 0.000 -0.002) 5.556 6.546 ( -0.753 0.000 -0.041) 0.754 8.067 ( -50.167 0.000 11.662) 51.504======================= Grid point 341 (60/112) =======================q-point: ( 0.25 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.660 ( 10.460 0.000 -3.622) 11.070 0.945 ( 9.779 0.000 0.757) 9.808 1.129 ( 6.370 0.000 -3.841) 7.438 1.281 ( 1.367 0.000 -0.149) 1.375 1.716 ( 2.658 0.000 2.935) 3.960 1.754 ( 5.565 0.000 2.447) 6.079 1.866 ( 3.579 0.000 -2.369) 4.292 1.948 ( 8.729 0.000 -0.113) 8.730 2.175 ( 6.841 0.000 1.068) 6.924 2.402 ( 3.629 0.000 -6.430) 7.383 2.925 ( -2.270 0.000 0.843) 2.421 2.986 ( 7.345 0.000 3.029) 7.945 4.840 ( 11.428 0.000 -0.064) 11.428 6.065 ( 4.964 0.000 -4.285) 6.558 6.160 ( -3.403 0.000 0.227) 3.411 6.272 ( -8.022 0.000 0.005) 8.022 6.460 ( -9.263 0.000 0.264) 9.267 7.236 ( -31.291 0.000 3.767) 31.517======================= Grid point 342 (61/112) =======================q-point: ( 0.33 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 266Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.860 ( 9.487 0.000 -2.323) 9.767 1.112 ( 6.849 0.000 0.289) 6.855 1.225 ( 3.488 0.000 -2.121) 4.082 1.302 ( 0.634 0.000 -0.068) 0.637 1.731 ( 0.085 0.000 1.484) 1.486 1.860 ( 4.839 0.000 1.874) 5.189 1.937 ( 3.235 0.000 -1.892) 3.748 2.103 ( 4.337 0.000 0.379) 4.353 2.200 ( -2.352 0.000 -2.219) 3.234 2.467 ( 1.663 0.000 -1.663) 2.352 2.966 ( 6.756 0.000 0.633) 6.785 3.136 ( 7.070 0.000 3.357) 7.827 5.086 ( 13.019 0.000 -0.125) 13.019 6.054 ( -6.527 0.000 -0.293) 6.533 6.090 ( -10.146 0.000 -0.005) 10.146 6.114 ( -0.708 0.000 -0.368) 0.798 6.184 ( -13.573 0.000 -1.332) 13.639 6.811 ( -13.991 0.000 -0.370) 13.996======================= Grid point 343 (62/112) =======================q-point: ( 0.42 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.045 ( 8.913 0.000 0.543) 8.930 1.221 ( 4.109 0.000 0.110) 4.110 1.263 ( -0.157 0.000 0.693) 0.711 1.304 ( -0.449 0.000 -0.031) 0.450 1.749 ( 2.263 0.000 -0.784) 2.395 1.943 ( 3.338 0.000 0.808) 3.435 1.985 ( 1.386 0.000 -0.973) 1.694 2.004 ( -9.010 0.000 -4.969) 10.289 2.264 ( 5.194 0.000 0.540) 5.222 2.444 ( -3.281 0.000 1.654) 3.674 3.140 ( 8.496 0.000 0.345) 8.503 3.246 ( 3.376 0.000 2.164) 4.010 5.353 ( 13.470 0.000 -0.124) 13.471 5.869 ( -11.844 0.000 -0.037) 11.844 5.909 ( -7.671 0.000 -1.443) 7.805 5.924 ( -6.494 0.000 -0.860) 6.551 6.197 ( 5.405 0.000 -0.711) 5.451 6.568 ( -11.401 0.000 -0.777) 11.427======================= Grid point 344 (63/112) =======================q-point: (-0.50 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.201 ( -6.014 0.000 2.422) 6.483 1.201 ( 6.014 0.000 2.422) 6.483 1.281 ( -1.985 0.000 0.019) 1.985 1.281 ( 1.985 0.000 0.019) 1.985 1.838 ( -6.751 0.000 -4.377) 8.046 1.838 ( 6.751 0.000 -4.377) 8.046 1.988 ( -1.107 0.000 -0.113) 1.113 1.988 ( 1.107 0.000 -0.113) 1.113 2.362 ( -4.579 0.000 1.492) 4.815 2.362 ( 4.579 0.000 1.492) 4.815 3.256 ( -2.632 0.000 1.024) 2.824 3.256 ( 2.632 0.000 1.024) 2.824 5.619 ( -13.006 0.000 -0.084) 13.006 5.619 ( 13.006 0.000 -0.084) 13.006 5.844 ( -0.986 0.000 -1.490) 1.786 5.844 ( 0.986 0.000 -1.490) 1.786 6.352 ( -9.773 0.000 -0.624) 9.793 6.352 ( 9.773 0.000 -0.624) 9.793======================= Grid point 352 (64/112) =======================q-point: ( 0.08 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.408 ( 3.586 3.586 3.558) 6.195 0.486 ( 5.391 5.391 4.117) 8.664 0.852 ( 12.844 12.844 -0.665) 18.176 1.319 ( 4.272 4.272 1.273) 6.174 1.323 ( 5.027 5.027 -1.495) 7.264 1.640 ( 5.335 5.335 2.187) 7.855 1.733 ( 5.101 5.101 -3.404) 7.977 1.826 ( 3.693 3.693 -1.356) 5.396 1.930 ( 2.960 2.960 -3.472) 5.438 2.141 ( 8.394 8.394 -3.491) 12.373 2.789 ( 1.666 1.666 0.315) 2.378 3.110 ( -5.486 -5.486 -1.572) 7.916 4.396 ( -2.550 -2.550 0.536) 3.646 5.590 ( 31.736 31.736 -12.366) 46.553 6.198 ( -0.582 -0.582 0.215) 0.851 6.433 ( -4.566 -4.566 -0.214) 6.461 6.575 ( 2.305 2.305 0.149) 3.262 8.696 ( -39.081 -39.081 13.931) 56.998======================= Grid point 353 (65/112) =======================q-point: ( 0.17 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.527 ( 8.422 6.246 -1.557) 10.601 0.687 ( 12.461 -0.154 1.800) 12.591 1.074 ( 8.514 8.641 -2.980) 12.491 1.346 ( 1.885 8.205 -0.263) 8.423 1.516 ( 9.238 -1.762 0.484) 9.417 1.755 ( 5.498 7.257 3.727) 9.838 1.845 ( 6.023 4.059 -0.784) 7.305 1.885 ( 2.518 6.766 -2.180) 7.541 2.033 ( 7.212 2.322 -1.240) 7.678 2.298 ( 6.549 0.462 -2.623) 7.070 2.842 ( 3.653 -1.481 -0.136) 3.944 2.994 ( -5.367 -2.306 -0.619) 5.874 4.451 ( 6.984 -12.182 0.455) 14.049 6.080 ( 15.001 18.382 -8.022) 25.046 6.181 ( -0.667 -1.250 0.009) 1.417 6.318 ( -6.948 -7.179 -0.312) 9.995 6.600 ( -0.591 3.233 0.288) 3.299 7.848 ( -41.092 -19.773 9.818) 46.647======================= Grid point 354 (66/112) =======================q-point: ( 0.25 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.717 ( 9.884 5.422 -3.369) 11.766 0.934 ( 11.458 0.189 0.521) 11.471 1.192 ( 3.774 4.750 -3.158) 6.839 1.379 ( 1.182 8.361 -0.293) 8.449 1.670 ( 5.766 -1.785 1.137) 6.142 1.826 ( 2.217 5.181 3.007) 6.388 1.930 ( 2.244 5.628 -2.524) 6.564 1.992 ( 7.751 4.076 1.451) 8.877 2.190 ( 6.933 1.386 1.464) 7.220 2.390 ( 2.479 -1.328 -6.040) 6.663 2.907 ( 0.532 -3.191 2.863) 4.320 2.955 ( 4.655 -1.373 0.409) 4.870 4.640 ( 11.304 -15.177 0.214) 18.925 6.126 ( -3.062 -2.304 0.504) 3.865 6.153 ( -9.424 -9.402 -0.260) 13.314 6.260 ( 2.529 13.717 -3.521) 14.386 6.500 ( -10.796 1.417 0.197) 10.890 7.174 ( -24.043 -5.139 2.784) 24.743======================= Grid point 355 (67/112) =======================q-point: ( 0.33 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.907 ( 8.920 4.489 -2.031) 10.190 1.129 ( 7.733 1.750 0.216) 7.932 1.245 ( 1.917 1.931 -1.577) 3.145 1.387 ( -0.381 7.492 -0.124) 7.503 1.736 ( 1.396 0.805 0.913) 1.852 1.886 ( 3.841 2.576 2.412) 5.216 1.981 ( 2.685 4.159 -2.066) 5.364 2.112 ( 2.731 0.768 0.998) 3.007 2.237 ( -1.198 3.411 -2.820) 4.585 2.427 ( 1.267 -3.927 -1.146) 4.282 2.971 ( 6.455 0.075 1.564) 6.642 3.084 ( 6.761 -4.724 2.142) 8.522 4.886 ( 12.917 -15.794 0.112) 20.404 5.942 ( -11.505 -11.276 -0.191) 16.110 6.038 ( -5.595 -2.544 0.052) 6.146 6.167 ( -14.878 -0.984 0.198) 14.912 6.308 ( -0.422 13.354 -2.499) 13.592 6.864 ( -10.232 4.593 -0.073) 11.216======================= Grid point 356 (68/112) =======================q-point: ( 0.42 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.072 ( 7.495 2.901 0.527) 8.054 1.228 ( 1.473 0.983 0.292) 1.795 1.283 ( 2.398 1.919 0.692) 3.148 1.368 ( -1.398 5.541 0.057) 5.715 1.767 ( 2.520 1.837 -0.856) 3.234 1.945 ( 0.242 0.759 0.802) 1.130 2.023 ( 1.056 3.770 -0.671) 3.972 2.051 ( -4.577 3.198 -4.053) 6.899 2.275 ( 3.917 1.144 -0.196) 4.086 2.416 ( -2.226 -2.656 1.597) 3.816 3.122 ( 7.125 -1.815 0.863) 7.403 3.195 ( 3.704 -4.823 1.618) 6.293 5.152 ( 13.616 -15.778 0.079) 20.841 5.698 ( -12.886 -13.148 -0.080) 18.410 5.917 ( -7.160 -0.890 -1.352) 7.341 5.922 ( -6.450 -1.202 -1.140) 6.659 6.358 ( 4.892 13.149 -0.859) 14.056 6.676 ( -9.266 8.629 -0.386) 12.668======================= Grid point 357 (69/112) =======================q-point: (-0.50 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.195 ( -4.281 0.470 1.707) 4.632 1.195 ( 4.281 0.470 1.707) 4.632 1.333 ( -2.197 4.007 0.597) 4.608 1.333 ( 2.197 4.007 0.597) 4.608 1.853 ( -5.956 1.451 -3.136) 6.886 1.853 ( 5.956 1.451 -3.136) 6.886 2.032 ( -0.664 3.914 -0.500) 4.002 2.032 ( 0.664 3.914 -0.500) 4.002 2.353 ( -3.693 -0.794 1.017) 3.911 2.353 ( 3.693 -0.794 1.017) 3.911 3.216 ( -1.828 -3.837 1.029) 4.373 3.216 ( 1.828 -3.837 1.029) 4.373 5.428 ( -13.856 -14.959 0.009) 20.391 5.428 ( 13.856 -14.959 0.009) 20.391 5.850 ( -0.782 -0.407 -1.605) 1.832 5.850 ( 0.782 -0.407 -1.605) 1.832 6.495 ( -8.398 11.366 -0.473) 14.141 6.495 ( 8.398 11.366 -0.473) 14.141======================= Grid point 366 (70/112) =======================q-point: ( 0.17 0.17 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 242Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.681 ( 8.561 8.561 -2.710) 12.407 0.775 ( 8.501 8.501 1.740) 12.147 1.215 ( 5.005 5.005 -3.324) 7.820 1.495 ( 3.905 3.905 0.978) 5.608 1.540 ( 5.599 5.599 -2.607) 8.336 1.900 ( 6.100 6.100 4.832) 9.888 1.940 ( 5.067 5.067 0.340) 7.175 2.038 ( 7.090 7.090 -2.412) 10.313 2.101 ( 4.753 4.753 1.197) 6.828 2.313 ( 1.139 1.139 -1.789) 2.407 2.800 ( -2.545 -2.545 -0.727) 3.673 2.953 ( -1.000 -1.000 -0.384) 1.466 4.307 ( -1.230 -1.230 0.979) 1.997 6.129 ( -3.061 -3.061 0.412) 4.348 6.148 ( -9.595 -9.595 -0.482) 13.578 6.392 ( 10.072 10.072 -4.323) 14.886 6.622 ( -2.160 -2.160 -0.067) 3.055 7.398 ( -21.712 -21.712 5.101) 31.126======================= Grid point 367 (71/112) =======================q-point: ( 0.25 0.17 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.858 ( 8.893 8.127 -2.764) 12.360 0.983 ( 11.058 4.763 0.844) 12.069 1.278 ( 1.597 3.394 -2.438) 4.474 1.539 ( 1.372 6.069 0.264) 6.227 1.675 ( 6.509 2.576 -1.379) 7.135 1.956 ( 0.553 7.318 3.288) 8.042 2.043 ( 3.855 4.074 -0.906) 5.682 2.115 ( 1.308 8.862 2.094) 9.199 2.226 ( 6.619 2.118 1.427) 7.094 2.342 ( 0.602 -3.382 -4.909) 5.992 2.780 ( 2.108 -8.330 3.291) 9.201 2.967 ( 2.218 1.895 -1.294) 3.191 4.385 ( 7.963 -8.450 0.762) 11.636 5.936 ( -11.535 -11.826 -0.453) 16.527 6.057 ( -4.119 -4.257 0.244) 5.928 6.392 ( -12.591 -5.978 2.317) 14.130 6.564 ( 0.385 8.542 -4.517) 9.670 7.088 ( -9.012 -2.568 1.288) 9.458======================= Grid point 368 (72/112) =======================q-point: ( 0.33 0.17 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 436Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.027 ( 7.757 7.128 -1.390) 10.626 1.183 ( 8.400 3.634 0.370) 9.160 1.291 ( 0.088 2.431 -0.790) 2.558 1.543 ( -1.278 6.655 0.299) 6.783 1.777 ( 3.294 3.501 -0.582) 4.842 1.963 ( 1.035 5.113 3.077) 6.057 2.088 ( 1.535 5.571 -3.312) 6.661 2.128 ( -0.623 0.961 2.950) 3.165 2.311 ( -2.292 -0.229 -4.871) 5.389 2.331 ( 3.401 -1.211 1.256) 3.822 2.892 ( 7.655 -8.959 3.967) 12.434 3.031 ( 3.893 0.695 -0.950) 4.067 4.589 ( 11.791 -12.028 0.430) 16.849 5.690 ( -13.075 -13.289 -0.316) 18.645 5.966 ( -4.788 -4.325 -0.122) 6.454 6.093 ( -14.005 -5.521 -0.109) 15.054 6.578 ( 0.977 11.915 -2.369) 12.187 6.962 ( -5.306 4.564 0.360) 7.008======================= Grid point 369 (73/112) =======================q-point: ( 0.42 0.17 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.160 ( 5.323 5.654 0.628) 7.791 1.267 ( -0.443 2.844 0.488) 2.920 1.334 ( 4.696 2.986 0.705) 5.610 1.490 ( -3.527 5.899 0.322) 6.880 1.823 ( 2.262 3.611 -1.108) 4.402 1.975 ( -2.109 1.837 1.076) 2.996 2.094 ( -0.260 0.812 -1.042) 1.346 2.117 ( 0.881 5.025 -0.231) 5.107 2.301 ( 1.246 0.165 -1.432) 1.905 2.362 ( -0.176 -1.054 -0.079) 1.071 3.036 ( 5.971 -7.712 2.400) 10.045 3.102 ( 2.563 -2.819 -0.049) 3.810 4.843 ( 13.434 -13.583 0.203) 19.105 5.414 ( -14.333 -14.125 -0.170) 20.124 5.874 ( -4.031 -3.079 -0.646) 5.114 5.884 ( -6.518 -2.443 -1.180) 7.060 6.621 ( 3.617 11.897 -1.216) 12.494 6.847 ( -6.252 7.657 -0.038) 9.885======================= Grid point 370 (74/112) =======================q-point: (-0.50 0.17 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 254Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.237 ( -2.475 3.707 1.342) 4.655 1.237 ( 2.475 3.707 1.342) 4.655 1.417 ( -3.738 4.144 0.664) 5.621 1.417 ( 3.738 4.144 0.664) 5.621 1.891 ( -4.526 2.080 -1.699) 5.263 1.891 ( 4.526 2.080 -1.699) 5.263 2.116 ( -1.052 3.673 0.759) 3.895 2.116 ( 1.052 3.673 0.759) 3.895 2.337 ( -1.899 -0.487 -1.003) 2.202 2.337 ( 1.899 -0.487 -1.003) 2.202 3.114 ( -1.639 -5.900 1.040) 6.212 3.114 ( 1.639 -5.900 1.040) 6.212 5.123 ( -14.484 -14.212 -0.006) 20.293 5.123 ( 14.484 -14.212 -0.006) 20.293 5.826 ( -0.303 -1.886 -1.127) 2.218 5.826 ( 0.303 -1.886 -1.127) 2.218 6.721 ( -6.023 10.189 -0.521) 11.848 6.721 ( 6.023 10.189 -0.521) 11.848======================= Grid point 380 (75/112) =======================q-point: ( 0.25 0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.025 ( 8.186 8.186 -1.936) 11.738 1.113 ( 7.742 7.742 0.817) 10.980 1.324 ( 1.331 1.331 -1.239) 2.253 1.616 ( 2.261 2.261 0.727) 3.280 1.761 ( 5.272 5.272 -2.074) 7.739 2.082 ( 3.307 3.307 3.193) 5.663 2.090 ( 2.124 2.124 1.052) 3.182 2.226 ( -3.482 -3.482 -0.623) 4.963 2.254 ( 1.081 1.081 -0.569) 1.631 2.356 ( 7.893 7.893 -1.129) 11.219 2.621 ( -5.360 -5.360 2.196) 7.891 3.015 ( 2.592 2.592 -0.779) 3.747 4.324 ( 2.019 2.019 0.760) 2.955 5.689 ( -12.784 -12.784 -0.394) 18.083 5.965 ( -4.663 -4.663 -0.049) 6.594 6.189 ( -11.837 -11.837 0.995) 16.770 6.702 ( 4.610 4.610 -3.202) 7.263 7.061 ( -0.888 -0.888 0.816) 1.497======================= Grid point 381 (76/112) =======================q-point: ( 0.33 0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.176 ( 6.709 7.373 -0.637) 9.988 1.268 ( 7.127 4.600 0.462) 8.495 1.338 ( 0.285 2.203 0.096) 2.223 1.637 ( -0.448 3.026 0.479) 3.097 1.862 ( 4.148 4.502 -1.252) 6.248 2.075 ( -3.152 4.330 1.973) 5.708 2.092 ( -2.048 -2.125 0.448) 2.985 2.200 ( 1.751 0.625 -3.083) 3.600 2.242 ( -1.362 0.868 4.141) 4.445 2.411 ( -0.986 4.668 -3.177) 5.733 2.687 ( 9.466 -9.726 1.579) 13.663 3.057 ( 1.327 1.268 0.206) 1.847 4.436 ( 8.356 -3.229 0.404) 8.967 5.428 ( -13.288 -12.646 -0.239) 18.345 5.876 ( -4.134 -4.477 -0.226) 6.098 5.969 ( -9.473 -6.499 0.132) 11.489 6.765 ( 2.361 6.898 -2.278) 7.638 7.031 ( -2.326 2.193 0.517) 3.238======================= Grid point 382 (77/112) =======================q-point: ( 0.42 0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.285 ( 3.927 6.363 0.859) 7.527 1.337 ( 0.211 4.043 0.715) 4.111 1.394 ( 5.076 2.841 0.472) 5.836 1.588 ( -4.307 3.658 0.294) 5.659 1.903 ( 0.538 4.191 -1.255) 4.408 1.990 ( -4.007 -1.016 -0.339) 4.148 2.102 ( 2.672 1.012 2.507) 3.801 2.198 ( -1.156 2.327 2.705) 3.750 2.273 ( 3.284 -1.097 -1.966) 3.982 2.386 ( -1.684 1.455 -3.801) 4.405 2.873 ( 8.151 -7.161 1.098) 10.906 3.060 ( -1.242 -1.610 0.735) 2.162 4.637 ( 11.439 -6.800 0.130) 13.308 5.157 ( -13.697 -11.350 -0.115) 17.788 5.806 ( -2.673 -3.568 -0.256) 4.466 5.826 ( -4.672 -3.296 -0.144) 5.719 6.816 ( 2.970 7.496 -1.496) 8.201 6.968 ( -3.848 4.358 -0.003) 5.814======================= Grid point 383 (78/112) =======================q-point: (-0.50 0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.332 ( -1.039 5.448 1.274) 5.691 1.332 ( 1.039 5.448 1.274) 5.691 1.490 ( -4.845 2.992 0.291) 5.702 1.490 ( 4.845 2.992 0.291) 5.702 1.926 ( -2.189 1.393 -0.989) 2.777 1.926 ( 2.189 1.393 -0.989) 2.777 2.162 ( -2.577 1.122 3.276) 4.316 2.162 ( 2.577 1.122 3.276) 4.316 2.339 ( -2.992 0.290 -3.668) 4.743 2.339 ( 2.992 0.290 -3.668) 4.743 3.002 ( -4.662 -4.725 0.920) 6.701 3.002 ( 4.662 -4.725 0.920) 6.701 4.886 ( -13.198 -9.351 -0.018) 16.175 4.886 ( 13.198 -9.351 -0.018) 16.175 5.779 ( -0.228 -2.727 -0.213) 2.745 5.779 ( 0.228 -2.727 -0.213) 2.745 6.887 ( -4.023 6.352 -0.716) 7.553 6.887 ( 4.023 6.352 -0.716) 7.553======================= Grid point 394 (79/112) =======================q-point: ( 0.33 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 242Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.310 ( 5.777 5.777 0.231) 8.174 1.360 ( 4.408 4.408 0.205) 6.237 1.380 ( 2.088 2.088 0.751) 3.047 1.670 ( 0.173 0.173 0.187) 0.308 1.951 ( 4.167 4.167 -0.709) 5.936 2.007 ( -3.772 -3.772 -0.202) 5.338 2.158 ( -0.513 -0.513 -1.055) 1.281 2.187 ( 2.107 2.107 1.716) 3.439 2.249 ( -2.035 -2.035 3.534) 4.557 2.438 ( -2.822 -2.822 -2.849) 4.903 2.639 ( 6.213 6.213 -1.013) 8.844 3.069 ( -0.377 -0.377 0.881) 1.030 4.446 ( 3.678 3.678 0.154) 5.203 5.186 ( -11.589 -11.589 -0.098) 16.389 5.794 ( -3.583 -3.583 -0.063) 5.067 5.846 ( -5.523 -5.523 0.634) 7.837 6.867 ( 3.701 3.701 -2.045) 5.620 7.049 ( -0.325 -0.325 0.302) 0.549======================= Grid point 395 (80/112) =======================q-point: ( 0.42 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.401 ( 3.228 5.041 1.061) 6.079 1.422 ( 1.859 4.140 0.926) 4.631 1.442 ( 4.020 2.018 -0.135) 4.501 1.634 ( -3.869 0.890 0.029) 3.970 1.955 ( -1.325 -1.250 -0.110) 1.825 1.990 ( -1.374 4.405 -1.072) 4.738 2.127 ( 1.121 0.276 1.600) 1.974 2.213 ( -1.340 -0.088 3.975) 4.196 2.256 ( 3.653 -1.130 -1.274) 4.030 2.386 ( -2.480 -1.443 -3.866) 4.814 2.798 ( 8.155 0.199 -0.403) 8.167 3.035 ( -3.118 -1.074 0.833) 3.402 4.564 ( 7.783 -0.848 -0.014) 7.829 4.960 ( -11.064 -8.557 -0.035) 13.987 5.737 ( -1.962 -3.151 0.362) 3.729 5.757 ( -3.201 -3.449 0.956) 4.802 6.928 ( 2.650 3.991 -1.583) 5.045 7.025 ( -1.933 1.464 -0.231) 2.436======================= Grid point 396 (81/112) =======================q-point: (-0.50 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 254Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.438 ( -0.469 4.656 1.156) 4.820 1.438 ( 0.469 4.656 1.156) 4.820 1.534 ( -5.251 1.571 -0.182) 5.484 1.534 ( 5.251 1.571 -0.182) 5.484 1.953 ( -1.138 1.660 -0.504) 2.075 1.953 ( 1.138 1.660 -0.504) 2.075 2.177 ( -2.473 0.392 3.028) 3.929 2.177 ( 2.473 0.392 3.028) 3.929 2.328 ( -3.360 -1.557 -3.087) 4.821 2.328 ( 3.360 -1.557 -3.087) 4.821 2.942 ( -6.044 -1.099 0.301) 6.150 2.942 ( 6.044 -1.099 0.301) 6.150 4.746 ( -10.118 -4.892 -0.040) 11.239 4.746 ( 10.118 -4.892 -0.040) 11.239 5.721 ( -0.402 -2.939 0.817) 3.076 5.721 ( 0.403 -2.939 0.817) 3.076 6.979 ( -2.488 3.072 -0.925) 4.060 6.979 ( 2.488 3.072 -0.925) 4.060======================= Grid point 408 (82/112) =======================q-point: ( 0.42 0.42 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.475 ( 1.581 1.581 -0.662) 2.332 1.479 ( 2.396 2.396 0.425) 3.415 1.500 ( 3.576 3.576 1.396) 5.246 1.622 ( -1.913 -1.913 0.069) 2.707 1.953 ( 1.200 1.200 -0.031) 1.698 2.079 ( -1.873 -1.873 -0.704) 2.741 2.086 ( 2.415 2.415 -0.424) 3.442 2.206 ( -0.809 -0.809 2.530) 2.777 2.256 ( 1.309 1.309 1.454) 2.354 2.343 ( -2.523 -2.523 -2.498) 4.355 2.855 ( 4.466 4.466 -0.927) 6.383 3.006 ( -2.066 -2.066 0.273) 2.934 4.589 ( 3.079 3.079 -0.121) 4.355 4.805 ( -7.018 -7.018 -0.065) 9.926 5.686 ( -1.847 -1.847 1.088) 2.829 5.696 ( -2.367 -2.367 1.644) 3.729 6.986 ( 2.094 2.094 -1.428) 3.288 7.035 ( -0.302 -0.302 -0.628) 0.759======================= Grid point 409 (83/112) =======================q-point: (-0.50 0.42 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.497 ( -0.422 1.091 -0.359) 1.223 1.497 ( 0.422 1.091 -0.359) 1.223 1.568 ( -3.191 1.929 0.814) 3.817 1.568 ( 3.191 1.929 0.814) 3.817 2.000 ( -3.364 2.889 -0.390) 4.451 2.000 ( 3.364 2.889 -0.390) 4.451 2.167 ( -3.217 -1.594 0.721) 3.662 2.167 ( 3.217 -1.594 0.721) 3.662 2.294 ( -2.288 -1.222 -0.007) 2.594 2.294 ( 2.288 -1.222 -0.007) 2.594 2.945 ( -4.015 0.824 -0.475) 4.126 2.945 ( 4.015 0.824 -0.475) 4.126 4.678 ( -5.583 -2.100 -0.131) 5.966 4.678 ( 5.583 -2.100 -0.131) 5.966 5.669 ( -0.252 -2.003 1.639) 2.600 5.669 ( 0.252 -2.003 1.639) 2.600 7.019 ( -1.204 1.081 -1.071) 1.941 7.019 ( 1.204 1.081 -1.071) 1.941======================= Grid point 428 (84/112) =======================q-point: (-0.50 -0.50 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 88Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.504 ( 0.000 0.000 -1.208) 1.208 1.504 ( 0.000 0.000 -1.208) 1.208 1.591 ( 0.000 0.000 1.445) 1.445 1.591 ( 0.000 0.000 1.445) 1.445 2.044 ( -0.000 -0.000 -0.413) 0.413 2.044 ( 0.000 0.000 -0.413) 0.413 2.135 ( -0.000 -0.000 -0.517) 0.517 2.135 ( 0.000 0.000 -0.517) 0.517 2.284 ( 0.000 0.000 1.601) 1.601 2.284 ( 0.000 0.000 1.601) 1.601 2.956 ( 0.000 0.000 -0.762) 0.762 2.956 ( 0.000 0.000 -0.762) 0.762 4.657 ( 0.000 0.000 -0.195) 0.195 4.657 ( 0.000 0.000 -0.195) 0.195 5.648 ( 0.000 0.000 1.956) 1.956 5.648 ( 0.000 0.000 1.956) 1.956 7.029 ( 0.000 0.000 -1.121) 1.121 7.029 ( 0.000 0.000 -1.121) 1.121======================= Grid point 507 (85/112) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.436 ( 0.000 0.000 0.000) 0.000 0.436 ( 0.000 0.000 0.000) 0.000 0.536 ( 0.000 0.000 0.000) 0.000 1.191 ( 0.000 0.000 0.000) 0.000 1.191 ( 0.000 0.000 0.000) 0.000 1.544 ( 0.000 0.000 0.000) 0.000 1.544 ( -0.000 -0.000 0.000) 0.000 1.737 ( 0.000 0.000 0.000) 0.000 1.737 ( 0.000 0.000 0.000) 0.000 1.825 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 3.312 ( 0.000 0.000 0.000) 0.000 4.459 ( 0.000 0.000 0.000) 0.000 4.459 ( 0.000 0.000 0.000) 0.000 6.203 ( 0.000 0.000 0.000) 0.000 6.522 ( 0.000 0.000 0.000) 0.000 6.522 ( -0.000 0.000 0.000) 0.000 9.805 ( 0.000 0.000 0.000) 0.000======================= Grid point 509 (86/112) =======================q-point: ( 0.08 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.464 ( -4.433 0.000 0.000) 4.433 0.538 ( 8.998 0.000 0.000) 8.998 0.640 ( 14.514 0.000 0.000) 14.514 1.208 ( 1.607 0.000 0.000) 1.607 1.335 ( 12.412 0.000 0.000) 12.412 1.577 ( 3.261 0.000 0.000) 3.261 1.641 ( 7.934 0.000 0.000) 7.934 1.747 ( 1.052 0.000 0.000) 1.052 1.855 ( 3.358 0.000 0.000) 3.358 2.014 ( 18.001 0.000 0.000) 18.001 2.788 ( 2.173 0.000 0.000) 2.173 3.162 ( -9.569 0.000 0.000) 9.569 4.505 ( 4.582 0.000 0.000) 4.582 5.028 ( 42.368 0.000 -0.000) 42.368 6.205 ( 0.101 0.000 0.000) 0.101 6.493 ( -2.839 0.000 0.000) 2.839 6.534 ( 1.053 0.000 0.000) 1.053 9.249 ( -48.701 0.000 0.000) 48.701======================= Grid point 511 (87/112) =======================q-point: ( 0.17 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.458 ( 4.754 0.000 0.000) 4.754 0.746 ( 10.922 0.000 0.000) 10.922 0.910 ( 11.503 0.000 0.000) 11.503 1.246 ( 1.911 0.000 0.000) 1.911 1.603 ( 12.256 0.000 0.000) 12.256 1.669 ( 5.686 0.000 0.000) 5.686 1.779 ( 2.094 0.000 -0.000) 2.094 1.792 ( 6.695 0.000 0.000) 6.695 1.977 ( 9.080 0.000 0.000) 9.080 2.268 ( 7.128 0.000 0.000) 7.128 2.868 ( 5.967 0.000 0.000) 5.967 3.009 ( -5.727 0.000 0.000) 5.727 4.638 ( 8.523 0.000 0.000) 8.523 5.733 ( 24.442 0.000 -0.000) 24.442 6.201 ( -0.690 0.000 0.000) 0.690 6.409 ( -5.551 0.000 0.000) 5.551 6.545 ( -0.701 0.000 0.000) 0.701 8.172 ( -53.038 0.000 0.000) 53.038======================= Grid point 513 (88/112) =======================q-point: ( 0.25 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.622 ( 10.244 0.000 0.000) 10.244 0.953 ( 9.408 0.000 0.000) 9.408 1.091 ( 6.918 0.000 0.000) 6.918 1.280 ( 1.435 0.000 0.000) 1.435 1.742 ( 1.727 0.000 0.000) 1.727 1.791 ( 6.146 0.000 0.000) 6.146 1.830 ( 2.991 0.000 -0.000) 2.991 1.955 ( 9.702 0.000 0.000) 9.702 2.184 ( 8.155 0.000 0.000) 8.155 2.336 ( 2.335 0.000 0.000) 2.335 2.932 ( -1.647 0.000 0.000) 1.647 3.015 ( 8.133 0.000 0.000) 8.133 4.839 ( 11.381 0.000 0.000) 11.381 6.024 ( 6.966 0.000 0.000) 6.966 6.164 ( -3.372 0.000 0.000) 3.372 6.273 ( -8.022 0.000 0.000) 8.022 6.462 ( -9.222 0.000 0.000) 9.222 7.271 ( -34.621 0.000 0.000) 34.621======================= Grid point 515 (89/112) =======================q-point: ( 0.33 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.836 ( 10.869 0.000 0.000) 10.869 1.115 ( 6.712 0.000 0.000) 6.712 1.203 ( 4.552 0.000 0.000) 4.552 1.301 ( 0.657 0.000 0.000) 0.657 1.743 ( -0.471 0.000 0.000) 0.471 1.895 ( 3.312 0.000 0.000) 3.312 1.902 ( 4.685 0.000 -0.000) 4.685 2.134 ( 7.767 0.000 -0.000) 7.767 2.150 ( -8.033 0.000 0.000) 8.033 2.454 ( 4.598 0.000 0.000) 4.598 2.972 ( 6.311 0.000 0.000) 6.311 3.169 ( 6.722 0.000 0.000) 6.722 5.085 ( 13.004 0.000 0.000) 13.004 6.051 ( -6.034 0.000 0.000) 6.034 6.090 ( -10.157 0.000 0.000) 10.157 6.114 ( 2.195 0.000 0.000) 2.195 6.166 ( -17.338 0.000 0.000) 17.338 6.807 ( -14.633 0.000 0.000) 14.633======================= Grid point 517 (90/112) =======================q-point: ( 0.42 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.052 ( 10.456 0.000 0.000) 10.456 1.222 ( 4.049 0.000 0.000) 4.049 1.268 ( 1.325 0.000 0.000) 1.325 1.304 ( -0.430 0.000 0.000) 0.430 1.743 ( 0.747 0.000 0.000) 0.747 1.955 ( 2.513 0.000 0.000) 2.513 1.956 ( -10.134 0.000 -0.000) 10.134 1.971 ( 2.152 0.000 0.000) 2.152 2.269 ( 5.854 0.000 0.000) 5.854 2.459 ( -2.928 0.000 0.000) 2.928 3.143 ( 8.706 0.000 0.000) 8.706 3.267 ( 2.715 0.000 0.000) 2.715 5.352 ( 13.483 0.000 0.000) 13.483 5.869 ( -11.865 0.000 0.000) 11.865 5.894 ( -8.494 0.000 0.000) 8.494 5.915 ( -6.420 0.000 0.000) 6.420 6.190 ( 5.639 0.000 0.000) 5.639 6.561 ( -11.347 0.000 0.000) 11.347======================= Grid point 519 (91/112) =======================q-point: (-0.50 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 98Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.226 ( -5.912 0.000 0.000) 5.912 1.226 ( 5.912 0.000 0.000) 5.912 1.281 ( -1.952 0.000 0.000) 1.952 1.281 ( 1.952 0.000 0.000) 1.952 1.794 ( -5.158 0.000 -0.000) 5.158 1.794 ( 5.158 0.000 -0.000) 5.158 1.987 ( -0.520 0.000 0.000) 0.520 1.987 ( 0.520 0.000 0.000) 0.520 2.375 ( -4.899 0.000 0.000) 4.899 2.375 ( 4.899 0.000 0.000) 4.899 3.266 ( -3.076 0.000 0.000) 3.076 3.266 ( 3.076 0.000 0.000) 3.076 5.619 ( -13.030 0.000 0.000) 13.030 5.619 ( 13.030 0.000 0.000) 13.030 5.829 ( -1.350 0.000 0.000) 1.350 5.829 ( 1.350 0.000 0.000) 1.350 6.346 ( -9.713 0.000 0.000) 9.713 6.346 ( 9.713 0.000 0.000) 9.713======================= Grid point 535 (92/112) =======================q-point: ( 0.08 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.455 ( 0.192 0.192 0.000) 0.272 0.526 ( 4.631 4.631 0.000) 6.550 0.835 ( 11.984 11.984 0.000) 16.948 1.308 ( 4.755 4.755 0.000) 6.725 1.333 ( 4.687 4.687 0.000) 6.628 1.663 ( 6.067 6.067 0.000) 8.581 1.704 ( 6.546 6.546 0.000) 9.258 1.811 ( 3.408 3.408 0.000) 4.820 1.889 ( 3.653 3.653 0.000) 5.166 2.111 ( 8.824 8.824 0.000) 12.479 2.794 ( 0.894 0.894 0.000) 1.265 3.096 ( -5.480 -5.480 0.000) 7.749 4.402 ( -2.411 -2.411 0.000) 3.410 5.485 ( 31.692 31.692 -0.000) 44.819 6.200 ( -0.467 -0.467 0.000) 0.660 6.430 ( -4.649 -4.649 0.000) 6.574 6.577 ( 2.388 2.388 0.000) 3.378 8.817 ( -38.597 -38.597 0.000) 54.584======================= Grid point 537 (93/112) =======================q-point: ( 0.17 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.514 ( 6.107 5.310 0.000) 8.092 0.705 ( 11.522 0.079 0.000) 11.522 1.040 ( 8.094 8.520 0.000) 11.752 1.342 ( 1.862 8.119 0.000) 8.329 1.522 ( 9.441 -2.995 0.000) 9.904 1.801 ( 6.474 8.131 0.000) 10.393 1.845 ( 7.262 5.157 0.000) 8.907 1.854 ( 1.514 6.363 -0.000) 6.541 2.014 ( 8.768 3.551 0.000) 9.460 2.273 ( 5.652 0.675 0.000) 5.692 2.842 ( 4.215 -2.428 0.000) 4.864 2.988 ( -4.549 -1.881 0.000) 4.923 4.456 ( 6.854 -11.784 0.000) 13.633 6.006 ( 17.955 20.076 -0.000) 26.934 6.184 ( -1.200 -1.655 0.000) 2.044 6.315 ( -6.972 -7.333 0.000) 10.118 6.603 ( -0.525 3.391 0.000) 3.431 7.938 ( -44.157 -21.337 0.000) 49.042======================= Grid point 539 (94/112) =======================q-point: ( 0.25 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.682 ( 9.874 5.707 0.000) 11.405 0.939 ( 11.107 0.248 0.000) 11.109 1.161 ( 4.348 5.138 0.000) 6.731 1.376 ( 1.276 8.254 0.000) 8.352 1.681 ( 5.923 -2.812 0.000) 6.557 1.870 ( 1.981 5.470 0.000) 5.818 1.887 ( 1.998 5.305 -0.000) 5.669 2.016 ( 8.532 5.421 0.000) 10.108 2.203 ( 7.181 1.645 0.000) 7.367 2.327 ( 1.472 -1.042 0.000) 1.804 2.932 ( -0.597 0.203 0.000) 0.631 2.961 ( 7.260 -5.314 0.000) 8.997 4.643 ( 11.211 -14.883 0.000) 18.633 6.131 ( -3.007 -2.273 0.000) 3.769 6.150 ( -9.420 -9.634 0.000) 13.474 6.227 ( 4.515 14.876 -0.000) 15.546 6.502 ( -11.406 0.912 0.000) 11.442 7.200 ( -26.705 -5.923 0.000) 27.354======================= Grid point 541 (95/112) =======================q-point: ( 0.33 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.886 ( 10.200 4.793 0.000) 11.270 1.131 ( 7.740 1.745 0.000) 7.934 1.230 ( 2.818 2.315 0.000) 3.647 1.386 ( -0.314 7.516 0.000) 7.522 1.743 ( 0.946 0.367 0.000) 1.015 1.933 ( 4.161 2.903 0.000) 5.074 1.935 ( 2.602 3.813 -0.000) 4.617 2.163 ( 6.210 2.789 -0.000) 6.807 2.168 ( -7.325 1.394 0.000) 7.456 2.420 ( 3.904 -3.197 0.000) 5.046 2.984 ( 5.907 1.184 0.000) 6.025 3.107 ( 6.746 -6.102 0.000) 9.096 4.887 ( 12.893 -15.597 0.000) 20.235 5.940 ( -11.465 -11.391 0.000) 16.162 6.039 ( -5.950 -2.594 0.000) 6.491 6.173 ( -17.668 -1.902 0.000) 17.770 6.279 ( 2.126 14.075 0.000) 14.234 6.863 ( -10.608 4.850 0.000) 11.664======================= Grid point 543 (96/112) =======================q-point: ( 0.42 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.079 ( 8.722 2.891 0.000) 9.188 1.230 ( 1.833 1.074 0.000) 2.124 1.289 ( 3.273 1.992 0.000) 3.831 1.368 ( -1.245 5.665 0.000) 5.801 1.759 ( 1.317 1.686 0.000) 2.139 1.955 ( -4.598 1.255 0.000) 4.766 2.005 ( 2.554 3.103 -0.000) 4.019 2.022 ( -2.484 4.671 -0.000) 5.291 2.272 ( 4.866 0.353 0.000) 4.878 2.430 ( -2.165 -2.746 0.000) 3.497 3.130 ( 7.137 -1.248 0.000) 7.246 3.211 ( 3.287 -5.427 0.000) 6.345 5.153 ( 13.590 -15.659 0.000) 20.734 5.697 ( -12.827 -13.190 0.000) 18.399 5.901 ( -8.484 -0.811 0.000) 8.523 5.913 ( -5.931 -1.217 0.000) 6.054 6.350 ( 5.274 12.987 0.000) 14.018 6.672 ( -9.302 8.876 0.000) 12.857======================= Grid point 545 (97/112) =======================q-point: (-0.50 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.211 ( -3.878 0.156 0.000) 3.881 1.211 ( 3.878 0.156 0.000) 3.881 1.340 ( -1.718 4.183 0.000) 4.522 1.340 ( 1.718 4.183 0.000) 4.522 1.820 ( -5.325 2.331 0.000) 5.812 1.820 ( 5.325 2.331 -0.000) 5.812 2.028 ( -0.132 3.888 0.000) 3.891 2.028 ( 0.132 3.888 0.000) 3.891 2.362 ( -4.144 -1.297 0.000) 4.342 2.362 ( 4.144 -1.297 0.000) 4.342 3.226 ( -2.033 -3.833 0.000) 4.339 3.226 ( 2.033 -3.833 0.000) 4.339 5.428 ( -13.815 -14.942 0.000) 20.350 5.428 ( 13.815 -14.942 0.000) 20.350 5.834 ( -1.114 -0.329 0.000) 1.161 5.834 ( 1.114 -0.329 0.000) 1.161 6.490 ( -8.481 11.405 0.000) 14.213 6.490 ( 8.481 11.405 0.000) 14.213======================= Grid point 563 (98/112) =======================q-point: ( 0.17 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.653 ( 8.157 8.157 0.000) 11.536 0.793 ( 8.141 8.141 0.000) 11.513 1.181 ( 5.240 5.240 0.000) 7.411 1.503 ( 3.678 3.678 0.000) 5.202 1.515 ( 5.498 5.498 0.000) 7.776 1.947 ( 5.075 5.075 0.000) 7.177 1.972 ( 4.150 4.150 0.000) 5.869 1.989 ( 9.213 9.213 -0.000) 13.029 2.110 ( 5.943 5.943 0.000) 8.404 2.295 ( 1.035 1.035 0.000) 1.464 2.793 ( -1.573 -1.573 0.000) 2.224 2.949 ( -1.414 -1.414 0.000) 2.000 4.317 ( -1.185 -1.185 0.000) 1.675 6.133 ( -3.109 -3.109 0.000) 4.396 6.144 ( -9.627 -9.627 0.000) 13.614 6.351 ( 12.494 12.494 -0.000) 17.669 6.623 ( -2.919 -2.919 0.000) 4.129 7.446 ( -24.095 -24.095 0.000) 34.075======================= Grid point 565 (99/112) =======================q-point: ( 0.25 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.830 ( 9.251 8.517 0.000) 12.574 0.991 ( 10.646 4.919 0.000) 11.727 1.255 ( 2.316 3.833 0.000) 4.478 1.540 ( 1.444 6.644 0.000) 6.800 1.663 ( 7.064 1.416 0.000) 7.204 2.002 ( 0.693 7.036 0.000) 7.070 2.015 ( 0.903 6.526 0.000) 6.588 2.154 ( 6.340 8.488 0.000) 10.595 2.235 ( 4.716 1.248 -0.000) 4.878 2.288 ( -1.216 -3.012 0.000) 3.248 2.813 ( 4.014 -8.976 0.000) 9.833 2.952 ( 1.886 1.999 0.000) 2.749 4.393 ( 7.775 -8.284 0.000) 11.361 5.932 ( -11.485 -11.848 0.000) 16.501 6.059 ( -4.250 -4.415 0.000) 6.128 6.427 ( -16.050 -8.631 0.000) 18.224 6.507 ( 3.942 11.339 0.000) 12.004 7.100 ( -9.900 -2.973 0.000) 10.337======================= Grid point 567 (100/112) =======================q-point: ( 0.33 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.014 ( 8.818 7.511 0.000) 11.583 1.187 ( 8.343 3.755 0.000) 9.149 1.283 ( 0.852 2.828 0.000) 2.953 1.545 ( -1.228 6.950 0.000) 7.058 1.772 ( 3.270 2.778 0.000) 4.291 2.015 ( 1.871 5.176 0.000) 5.504 2.031 ( 0.622 5.201 -0.000) 5.238 2.181 ( -5.455 -0.841 -0.000) 5.520 2.241 ( 2.808 4.916 0.000) 5.662 2.344 ( 2.739 -3.529 0.000) 4.468 2.935 ( 7.093 -10.758 0.000) 12.886 3.018 ( 4.263 2.088 0.000) 4.747 4.593 ( 11.654 -11.943 0.000) 16.687 5.686 ( -12.996 -13.297 0.000) 18.593 5.965 ( -5.024 -4.420 0.000) 6.691 6.092 ( -15.023 -5.552 0.000) 16.016 6.554 ( 1.814 11.970 0.000) 12.106 6.966 ( -5.518 4.738 0.000) 7.273======================= Grid point 569 (101/112) =======================q-point: ( 0.42 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.168 ( 6.169 5.738 0.000) 8.425 1.271 ( -0.005 2.921 0.000) 2.921 1.341 ( 5.020 2.989 0.000) 5.843 1.493 ( -3.426 6.021 0.000) 6.928 1.811 ( 1.772 3.449 0.000) 3.878 1.986 ( -5.630 1.267 0.000) 5.770 2.080 ( 3.549 3.885 -0.000) 5.262 2.121 ( 0.155 4.694 0.000) 4.696 2.284 ( 1.920 0.982 0.000) 2.157 2.361 ( -0.840 -3.637 -0.000) 3.733 3.063 ( 5.107 -8.944 0.000) 10.299 3.099 ( 3.181 -1.713 0.000) 3.612 4.845 ( 13.326 -13.578 0.000) 19.024 5.413 ( -14.263 -14.137 0.000) 20.082 5.868 ( -4.291 -2.965 0.000) 5.215 5.872 ( -6.727 -1.986 0.000) 7.014 6.609 ( 4.056 11.721 0.000) 12.402 6.847 ( -6.460 7.751 0.000) 10.090======================= Grid point 571 (102/112) =======================q-point: (-0.50 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.250 ( -2.192 3.620 0.000) 4.232 1.250 ( 2.192 3.620 0.000) 4.232 1.424 ( -3.476 4.037 0.000) 5.327 1.424 ( 3.476 4.037 0.000) 5.327 1.873 ( -4.648 2.601 0.000) 5.326 1.873 ( 4.648 2.601 0.000) 5.326 2.125 ( -0.738 5.141 0.000) 5.193 2.125 ( 0.738 5.141 -0.000) 5.193 2.326 ( -2.203 -2.147 0.000) 3.076 2.326 ( 2.203 -2.147 0.000) 3.076 3.125 ( -0.892 -5.908 0.000) 5.975 3.125 ( 0.892 -5.908 0.000) 5.975 5.123 ( -14.384 -14.226 0.000) 20.231 5.123 ( 14.384 -14.226 0.000) 20.231 5.814 ( -0.480 -1.502 0.000) 1.577 5.814 ( 0.480 -1.502 0.000) 1.577 6.715 ( -6.312 10.112 0.000) 11.920 6.715 ( 6.312 10.112 0.000) 11.920======================= Grid point 591 (103/112) =======================q-point: ( 0.25 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.005 ( 8.739 8.739 0.000) 12.359 1.122 ( 7.587 7.587 0.000) 10.729 1.312 ( 1.999 1.999 0.000) 2.828 1.622 ( 2.213 2.213 0.000) 3.129 1.741 ( 5.586 5.586 0.000) 7.900 2.105 ( 2.703 2.703 0.000) 3.823 2.114 ( 2.807 2.807 0.000) 3.970 2.204 ( -4.957 -4.957 0.000) 7.011 2.263 ( 1.852 1.852 -0.000) 2.620 2.343 ( 8.103 8.103 0.000) 11.459 2.642 ( -5.807 -5.807 0.000) 8.212 3.007 ( 3.123 3.123 0.000) 4.416 4.332 ( 1.877 1.877 0.000) 2.655 5.685 ( -12.715 -12.715 0.000) 17.982 5.965 ( -4.790 -4.790 0.000) 6.774 6.200 ( -12.550 -12.550 0.000) 17.749 6.668 ( 5.235 5.235 0.000) 7.404 7.069 ( -0.996 -0.996 0.000) 1.408======================= Grid point 593 (104/112) =======================q-point: ( 0.33 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.170 ( 7.525 7.788 0.000) 10.830 1.272 ( 6.977 4.552 0.000) 8.331 1.338 ( 0.795 2.614 0.000) 2.732 1.641 ( -0.533 2.938 0.000) 2.986 1.850 ( 4.356 4.583 0.000) 6.323 2.086 ( -5.292 -2.641 0.000) 5.914 2.116 ( -0.689 3.928 -0.000) 3.988 2.158 ( 1.333 1.816 0.000) 2.253 2.302 ( 1.420 -0.871 0.000) 1.666 2.361 ( -3.333 6.733 -0.000) 7.513 2.703 ( 9.143 -11.183 0.000) 14.445 3.059 ( 1.725 1.780 0.000) 2.479 4.440 ( 8.179 -3.328 0.000) 8.830 5.425 ( -13.211 -12.573 0.000) 18.238 5.874 ( -4.184 -4.471 0.000) 6.124 5.970 ( -9.740 -6.284 0.000) 11.591 6.742 ( 2.778 6.974 0.000) 7.507 7.037 ( -2.524 2.182 0.000) 3.337======================= Grid point 595 (105/112) =======================q-point: ( 0.42 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.294 ( 4.533 6.497 0.000) 7.922 1.343 ( 0.470 4.161 0.000) 4.187 1.399 ( 5.055 2.604 0.000) 5.686 1.591 ( -4.373 3.553 0.000) 5.634 1.890 ( 0.527 4.244 0.000) 4.276 1.986 ( -4.420 -1.319 0.000) 4.612 2.141 ( 3.504 1.886 -0.000) 3.979 2.197 ( 2.114 2.802 0.000) 3.510 2.306 ( -0.967 -1.641 0.000) 1.905 2.311 ( -1.697 1.398 -0.000) 2.198 2.884 ( 8.022 -7.877 0.000) 11.243 3.067 ( -1.096 -1.366 0.000) 1.751 4.638 ( 11.337 -6.867 0.000) 13.254 5.156 ( -13.647 -11.296 0.000) 17.715 5.803 ( -2.661 -3.308 0.000) 4.246 5.824 ( -4.732 -2.714 0.000) 5.455 6.800 ( 3.368 7.396 0.000) 8.127 6.968 ( -4.170 4.304 0.000) 5.993======================= Grid point 597 (106/112) =======================q-point: (-0.50 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.345 ( -0.709 5.465 0.000) 5.511 1.345 ( 0.709 5.465 0.000) 5.511 1.493 ( -4.729 2.692 0.000) 5.442 1.493 ( 4.729 2.692 0.000) 5.442 1.916 ( -2.413 1.690 0.000) 2.946 1.916 ( 2.413 1.690 -0.000) 2.946 2.209 ( -1.916 2.741 0.000) 3.344 2.209 ( 1.916 2.741 -0.000) 3.344 2.288 ( -0.238 -1.304 0.000) 1.326 2.288 ( 0.238 -1.304 0.000) 1.326 3.011 ( -4.599 -4.887 0.000) 6.710 3.011 ( 4.599 -4.887 0.000) 6.710 4.885 ( -13.143 -9.350 0.000) 16.130 4.885 ( 13.143 -9.350 0.000) 16.130 5.777 ( -0.254 -2.208 0.000) 2.223 5.777 ( 0.254 -2.208 0.000) 2.223 6.879 ( -4.413 6.241 0.000) 7.644 6.879 ( 4.413 6.241 0.000) 7.644======================= Grid point 619 (107/112) =======================q-point: ( 0.33 0.33 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.313 ( 6.239 6.239 0.000) 8.823 1.362 ( 4.227 4.227 0.000) 5.977 1.387 ( 2.280 2.280 0.000) 3.224 1.672 ( 0.075 0.075 0.000) 0.106 1.944 ( 4.397 4.397 0.000) 6.218 2.005 ( -3.722 -3.722 -0.000) 5.264 2.146 ( -0.948 -0.948 0.000) 1.341 2.204 ( 1.873 1.873 0.000) 2.649 2.296 ( -0.081 -0.081 0.000) 0.115 2.398 ( -4.859 -4.859 0.000) 6.872 2.628 ( 6.209 6.209 0.000) 8.781 3.077 ( -0.231 -0.231 0.000) 0.327 4.447 ( 3.553 3.553 0.000) 5.025 5.185 ( -11.532 -11.532 0.000) 16.308 5.793 ( -3.423 -3.423 0.000) 4.841 5.852 ( -5.278 -5.278 0.000) 7.464 6.846 ( 3.875 3.875 0.000) 5.480 7.052 ( -0.523 -0.523 0.000) 0.740======================= Grid point 621 (108/112) =======================q-point: ( 0.42 0.33 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.412 ( 3.486 4.944 0.000) 6.049 1.430 ( 1.943 4.263 0.000) 4.685 1.441 ( 3.884 1.758 0.000) 4.263 1.634 ( -3.951 0.799 0.000) 4.031 1.954 ( -1.377 -1.173 -0.000) 1.808 1.979 ( -1.491 4.695 0.000) 4.926 2.144 ( 2.832 -1.871 0.000) 3.394 2.240 ( 1.789 1.692 0.000) 2.462 2.282 ( -1.561 -1.219 -0.000) 1.981 2.320 ( -2.377 -0.590 0.000) 2.450 2.794 ( 8.535 -0.440 0.000) 8.546 3.043 ( -3.292 -1.219 0.000) 3.511 4.564 ( 7.740 -0.919 0.000) 7.794 4.959 ( -11.055 -8.543 0.000) 13.971 5.741 ( -1.711 -2.792 0.000) 3.275 5.766 ( -3.150 -2.959 0.000) 4.321 6.912 ( 2.945 4.007 0.000) 4.973 7.022 ( -2.261 1.296 0.000) 2.606======================= Grid point 623 (109/112) =======================q-point: (-0.50 0.33 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.450 ( -0.313 4.339 0.000) 4.350 1.450 ( 0.313 4.339 0.000) 4.350 1.533 ( -5.336 1.588 0.000) 5.567 1.533 ( 5.336 1.588 0.000) 5.567 1.948 ( -0.744 1.815 -0.000) 1.961 1.948 ( 0.744 1.815 0.000) 1.961 2.222 ( -3.740 -1.253 -0.000) 3.944 2.222 ( 3.740 -1.253 -0.000) 3.944 2.282 ( -1.742 0.423 0.000) 1.793 2.282 ( 1.742 0.423 0.000) 1.793 2.946 ( -6.373 -1.525 0.000) 6.552 2.946 ( 6.373 -1.525 0.000) 6.552 4.745 ( -10.124 -4.921 0.000) 11.257 4.745 ( 10.124 -4.921 0.000) 11.257 5.729 ( -0.580 -2.441 0.000) 2.509 5.729 ( 0.580 -2.441 0.000) 2.509 6.970 ( -2.849 2.977 0.000) 4.121 6.970 ( 2.849 2.977 0.000) 4.121======================= Grid point 647 (110/112) =======================q-point: ( 0.42 0.42 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.468 ( 1.349 1.349 0.000) 1.908 1.483 ( 1.993 1.993 0.000) 2.819 1.514 ( 3.700 3.700 0.000) 5.232 1.624 ( -1.688 -1.688 0.000) 2.388 1.953 ( 1.097 1.097 -0.000) 1.551 2.070 ( -1.625 -1.625 0.000) 2.299 2.082 ( 2.390 2.390 0.000) 3.380 2.245 ( -2.597 -2.597 -0.000) 3.673 2.270 ( 1.347 1.347 0.000) 1.905 2.306 ( -0.572 -0.572 0.000) 0.809 2.846 ( 4.523 4.523 0.000) 6.397 3.009 ( -2.436 -2.436 0.000) 3.445 4.588 ( 3.046 3.046 0.000) 4.308 4.805 ( -7.055 -7.055 0.000) 9.977 5.697 ( -1.492 -1.492 0.000) 2.110 5.713 ( -2.187 -2.187 0.000) 3.092 6.972 ( 2.232 2.232 0.000) 3.157 7.028 ( -0.527 -0.527 0.000) 0.745======================= Grid point 649 (111/112) =======================q-point: (-0.50 0.42 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.492 ( -0.790 0.279 0.000) 0.837 1.492 ( 0.790 0.279 -0.000) 0.837 1.578 ( -2.709 2.540 0.000) 3.713 1.578 ( 2.709 2.540 0.000) 3.713 1.996 ( -3.116 2.872 -0.000) 4.238 1.996 ( 3.116 2.872 0.000) 4.238 2.175 ( -4.296 -3.012 0.000) 5.247 2.175 ( 4.296 -3.012 -0.000) 5.247 2.293 ( -0.876 0.556 0.000) 1.037 2.293 ( 0.876 0.556 0.000) 1.037 2.940 ( -4.369 0.525 0.000) 4.400 2.940 ( 4.369 0.525 0.000) 4.400 4.677 ( -5.603 -2.153 0.000) 6.003 4.677 ( 5.603 -2.154 0.000) 6.003 5.686 ( -0.420 -1.693 0.000) 1.744 5.686 ( 0.420 -1.693 0.000) 1.744 7.008 ( -1.420 1.030 0.000) 1.754 7.008 ( 1.420 1.030 0.000) 1.754======================= Grid point 687 (112/112) =======================q-point: (-0.50 -0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.491 ( 0.000 0.000 0.000) 0.000 1.491 ( 0.000 0.000 0.000) 0.000 1.606 ( -0.000 -0.000 0.000) 0.000 1.606 ( 0.000 0.000 0.000) 0.000 2.039 ( -0.000 -0.000 0.000) 0.000 2.039 ( 0.000 0.000 0.000) 0.000 2.130 ( -0.000 -0.000 0.000) 0.000 2.130 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.948 ( 0.000 0.000 0.000) 0.000 2.948 ( 0.000 0.000 0.000) 0.000 4.655 ( -0.000 -0.000 0.000) 0.000 4.655 ( 0.000 0.000 0.000) 0.000 5.668 ( 0.000 0.000 0.000) 0.000 5.668 ( 0.000 0.000 0.000) 0.000 7.017 ( 0.000 0.000 0.000) 0.000 7.017 ( 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 3/15552 10.0 178.933 178.933 34.780 -0.000 -0.000 0.000 3/15552 20.0 33.782 33.782 5.803 -0.000 -0.000 0.000 3/15552 30.0 16.436 16.436 2.796 -0.000 0.000 0.000 3/15552 40.0 10.837 10.837 1.901 -0.000 0.000 0.000 3/15552 50.0 8.076 8.076 1.455 0.000 0.000 0.000 3/15552 60.0 6.431 6.431 1.181 0.000 0.000 0.000 3/15552 70.0 5.344 5.344 0.995 0.000 0.000 0.000 3/15552 80.0 4.577 4.577 0.860 0.000 0.000 0.000 3/15552 90.0 4.007 4.007 0.758 0.000 0.000 0.000 3/15552 100.0 3.567 3.567 0.678 0.000 0.000 0.000 3/15552 110.0 3.216 3.216 0.614 0.000 0.000 0.000 3/15552 120.0 2.931 2.931 0.561 0.000 0.000 0.000 3/15552 130.0 2.693 2.693 0.517 0.000 0.000 0.000 3/15552 140.0 2.492 2.492 0.480 0.000 0.000 0.000 3/15552 150.0 2.319 2.319 0.447 0.000 0.000 0.000 3/15552 160.0 2.170 2.170 0.419 0.000 0.000 0.000 3/15552 170.0 2.039 2.039 0.394 0.000 0.000 0.000 3/15552 180.0 1.923 1.923 0.372 0.000 0.000 0.000 3/15552 190.0 1.819 1.819 0.352 0.000 0.000 0.000 3/15552 200.0 1.727 1.727 0.335 0.000 0.000 0.000 3/15552 210.0 1.643 1.643 0.319 0.000 0.000 0.000 3/15552 220.0 1.567 1.567 0.304 0.000 0.000 0.000 3/15552 230.0 1.498 1.498 0.291 0.000 0.000 0.000 3/15552 240.0 1.435 1.435 0.279 0.000 0.000 0.000 3/15552 250.0 1.377 1.377 0.268 0.000 0.000 0.000 3/15552 260.0 1.324 1.324 0.257 0.000 0.000 0.000 3/15552 270.0 1.274 1.274 0.248 0.000 0.000 0.000 3/15552 280.0 1.228 1.228 0.239 0.000 0.000 0.000 3/15552 290.0 1.186 1.186 0.231 0.000 0.000 0.000 3/15552 300.0 1.146 1.146 0.223 0.000 0.000 0.000 3/15552 310.0 1.109 1.109 0.216 0.000 0.000 0.000 3/15552 320.0 1.074 1.074 0.209 0.000 0.000 0.000 3/15552 330.0 1.041 1.041 0.203 0.000 0.000 0.000 3/15552 340.0 1.011 1.011 0.197 0.000 0.000 0.000 3/15552 350.0 0.982 0.982 0.191 0.000 0.000 0.000 3/15552 360.0 0.954 0.954 0.186 0.000 0.000 0.000 3/15552 370.0 0.928 0.928 0.181 0.000 0.000 0.000 3/15552 380.0 0.904 0.904 0.176 0.000 0.000 0.000 3/15552 390.0 0.880 0.880 0.172 0.000 0.000 0.000 3/15552 400.0 0.858 0.858 0.167 0.000 0.000 0.000 3/15552 410.0 0.837 0.837 0.163 0.000 0.000 0.000 3/15552 420.0 0.817 0.817 0.159 0.000 0.000 0.000 3/15552 430.0 0.798 0.798 0.156 0.000 0.000 0.000 3/15552 440.0 0.780 0.780 0.152 0.000 0.000 0.000 3/15552 450.0 0.763 0.763 0.149 0.000 0.000 0.000 3/15552 460.0 0.746 0.746 0.145 0.000 0.000 0.000 3/15552 470.0 0.730 0.730 0.142 0.000 0.000 0.000 3/15552 480.0 0.715 0.715 0.139 0.000 0.000 0.000 3/15552 490.0 0.700 0.700 0.137 0.000 0.000 0.000 3/15552 500.0 0.686 0.686 0.134 0.000 0.000 0.000 3/15552 510.0 0.673 0.673 0.131 0.000 0.000 0.000 3/15552 520.0 0.660 0.660 0.129 0.000 0.000 0.000 3/15552 530.0 0.647 0.647 0.126 0.000 0.000 0.000 3/15552 540.0 0.635 0.635 0.124 0.000 0.000 0.000 3/15552 550.0 0.624 0.624 0.122 0.000 0.000 0.000 3/15552 560.0 0.613 0.613 0.119 0.000 0.000 0.000 3/15552 570.0 0.602 0.602 0.117 0.000 0.000 0.000 3/15552 580.0 0.592 0.592 0.115 0.000 0.000 0.000 3/15552 590.0 0.581 0.581 0.113 0.000 0.000 0.000 3/15552 600.0 0.572 0.572 0.112 0.000 0.000 0.000 3/15552 610.0 0.562 0.562 0.110 0.000 0.000 0.000 3/15552 620.0 0.553 0.553 0.108 0.000 0.000 0.000 3/15552 630.0 0.545 0.545 0.106 0.000 0.000 0.000 3/15552 640.0 0.536 0.536 0.105 0.000 0.000 0.000 3/15552 650.0 0.528 0.528 0.103 0.000 0.000 0.000 3/15552 660.0 0.520 0.520 0.101 0.000 0.000 0.000 3/15552 670.0 0.512 0.512 0.100 0.000 0.000 0.000 3/15552 680.0 0.504 0.504 0.098 0.000 0.000 0.000 3/15552 690.0 0.497 0.497 0.097 0.000 0.000 0.000 3/15552 700.0 0.490 0.490 0.096 0.000 0.000 0.000 3/15552 710.0 0.483 0.483 0.094 0.000 0.000 0.000 3/15552 720.0 0.476 0.476 0.093 0.000 0.000 0.000 3/15552 730.0 0.470 0.470 0.092 0.000 0.000 0.000 3/15552 740.0 0.464 0.464 0.090 0.000 0.000 0.000 3/15552 750.0 0.457 0.457 0.089 0.000 0.000 0.000 3/15552 760.0 0.451 0.451 0.088 0.000 0.000 0.000 3/15552 770.0 0.445 0.445 0.087 0.000 0.000 0.000 3/15552 780.0 0.440 0.440 0.086 0.000 0.000 0.000 3/15552 790.0 0.434 0.434 0.085 0.000 0.000 0.000 3/15552 800.0 0.429 0.429 0.084 0.000 0.000 0.000 3/15552 810.0 0.423 0.423 0.083 0.000 0.000 0.000 3/15552 820.0 0.418 0.418 0.082 0.000 0.000 0.000 3/15552 830.0 0.413 0.413 0.081 0.000 0.000 0.000 3/15552 840.0 0.408 0.408 0.080 0.000 0.000 0.000 3/15552 850.0 0.403 0.403 0.079 0.000 0.000 0.000 3/15552 860.0 0.399 0.399 0.078 0.000 0.000 0.000 3/15552 870.0 0.394 0.394 0.077 0.000 0.000 0.000 3/15552 880.0 0.390 0.390 0.076 0.000 0.000 0.000 3/15552 890.0 0.385 0.385 0.075 0.000 0.000 0.000 3/15552 900.0 0.381 0.381 0.074 0.000 0.000 0.000 3/15552 910.0 0.377 0.377 0.074 0.000 0.000 0.000 3/15552 920.0 0.373 0.373 0.073 0.000 0.000 0.000 3/15552 930.0 0.369 0.369 0.072 0.000 0.000 0.000 3/15552 940.0 0.365 0.365 0.071 0.000 0.000 0.000 3/15552 950.0 0.361 0.361 0.070 0.000 0.000 0.000 3/15552 960.0 0.357 0.357 0.070 0.000 0.000 0.000 3/15552 970.0 0.354 0.354 0.069 0.000 0.000 0.000 3/15552 980.0 0.350 0.350 0.068 0.000 0.000 0.000 3/15552 990.0 0.346 0.346 0.068 0.000 0.000 0.000 3/15552 1000.0 0.343 0.343 0.067 0.000 0.000 0.000 3/15552Thermal conductivity related properties were written into "kappa-m12126.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:15:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|