# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/fd1bdcc4-c107-4464-b7c4-cfd6668fdccc/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 RbAu3Se2 / P-3m1 (164) / materials id 9385](https://mdr.nims.go.jp/datasets/fbeb67d6-0972-4b41-8f5e-c89487d5dd08) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 23:19:48]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)Number of symmetry operations in supercell: 144------------------------------ primitive cell ------------------------------Lattice vectors: a 6.033867018970682 0.000000000000000 0.000000000000000 b -3.016933509485341 5.225482121485691 0.000000000000000 c 0.000000000000000 0.000000000000000 5.281579519999999Atomic positions (fractional): *1 Se 0.33333333333333 0.66666666666667 0.32770638853649 78.960 2 Se 0.66666666666667 0.33333333333333 0.67229361146351 78.960 *3 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 *4 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 5 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 6 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.033867018970682 0.000000000000000 0.000000000000000 b -3.016933509485341 5.225482121485691 0.000000000000000 c 0.000000000000000 0.000000000000000 5.281579519999999Atomic positions (fractional): *1 Se 0.33333333333333 0.66666666666667 0.32770638853649 78.960 > 1 2 Se 0.66666666666667 0.33333333333333 0.67229361146351 78.960 > 2 *3 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 3 *4 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 4 5 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 5 6 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 6-------------------------------- super cell --------------------------------Lattice vectors: a 12.067734037941364 0.000000000000000 0.000000000000000 b -6.033867018970682 10.450964242971382 0.000000000000000 c 0.000000000000000 0.000000000000000 15.844738559999998Atomic positions (fractional): *1 Se 0.16666666666667 0.33333333333333 0.10923546284550 78.960 > 1 2 Se 0.66666666666667 0.33333333333333 0.10923546284550 78.960 > 1 3 Se 0.16666666666667 0.83333333333333 0.10923546284550 78.960 > 1 4 Se 0.66666666666667 0.83333333333333 0.10923546284550 78.960 > 1 5 Se 0.16666666666667 0.33333333333333 0.44256879617883 78.960 > 1 6 Se 0.66666666666667 0.33333333333333 0.44256879617883 78.960 > 1 7 Se 0.16666666666667 0.83333333333333 0.44256879617883 78.960 > 1 8 Se 0.66666666666667 0.83333333333333 0.44256879617883 78.960 > 1 9 Se 0.16666666666667 0.33333333333333 0.77590212951216 78.960 > 1 10 Se 0.66666666666667 0.33333333333333 0.77590212951216 78.960 > 1 11 Se 0.16666666666667 0.83333333333333 0.77590212951216 78.960 > 1 12 Se 0.66666666666667 0.83333333333333 0.77590212951216 78.960 > 1 13 Se 0.33333333333333 0.16666666666667 0.22409787048784 78.960 > 2 14 Se 0.83333333333333 0.16666666666667 0.22409787048784 78.960 > 2 15 Se 0.33333333333333 0.66666666666667 0.22409787048784 78.960 > 2 16 Se 0.83333333333333 0.66666666666667 0.22409787048784 78.960 > 2 17 Se 0.33333333333333 0.16666666666667 0.55743120382117 78.960 > 2 18 Se 0.83333333333333 0.16666666666667 0.55743120382117 78.960 > 2 19 Se 0.33333333333333 0.66666666666667 0.55743120382117 78.960 > 2 20 Se 0.83333333333333 0.66666666666667 0.55743120382117 78.960 > 2 21 Se 0.33333333333333 0.16666666666667 0.89076453715450 78.960 > 2 22 Se 0.83333333333333 0.16666666666667 0.89076453715450 78.960 > 2 23 Se 0.33333333333333 0.66666666666667 0.89076453715450 78.960 > 2 24 Se 0.83333333333333 0.66666666666667 0.89076453715450 78.960 > 2 *25 Rb 0.00000000000000 0.00000000000000 0.16666666666667 85.468 > 3 26 Rb 0.50000000000000 0.00000000000000 0.16666666666667 85.468 > 3 27 Rb 0.00000000000000 0.50000000000000 0.16666666666667 85.468 > 3 28 Rb 0.50000000000000 0.50000000000000 0.16666666666667 85.468 > 3 29 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 3 30 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 3 31 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 3 32 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 3 33 Rb 0.00000000000000 0.00000000000000 0.83333333333333 85.468 > 3 34 Rb 0.50000000000000 0.00000000000000 0.83333333333333 85.468 > 3 35 Rb 0.00000000000000 0.50000000000000 0.83333333333333 85.468 > 3 36 Rb 0.50000000000000 0.50000000000000 0.83333333333333 85.468 > 3 *37 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 4 38 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 4 39 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 4 40 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 4 41 Au 0.25000000000000 0.00000000000000 0.33333333333333 196.967 > 4 42 Au 0.75000000000000 0.00000000000000 0.33333333333333 196.967 > 4 43 Au 0.25000000000000 0.50000000000000 0.33333333333333 196.967 > 4 44 Au 0.75000000000000 0.50000000000000 0.33333333333333 196.967 > 4 45 Au 0.25000000000000 0.00000000000000 0.66666666666667 196.967 > 4 46 Au 0.75000000000000 0.00000000000000 0.66666666666667 196.967 > 4 47 Au 0.25000000000000 0.50000000000000 0.66666666666667 196.967 > 4 48 Au 0.75000000000000 0.50000000000000 0.66666666666667 196.967 > 4 49 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 5 50 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 5 51 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 5 52 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 5 53 Au 0.00000000000000 0.25000000000000 0.33333333333333 196.967 > 5 54 Au 0.50000000000000 0.25000000000000 0.33333333333333 196.967 > 5 55 Au 0.00000000000000 0.75000000000000 0.33333333333333 196.967 > 5 56 Au 0.50000000000000 0.75000000000000 0.33333333333333 196.967 > 5 57 Au 0.00000000000000 0.25000000000000 0.66666666666667 196.967 > 5 58 Au 0.50000000000000 0.25000000000000 0.66666666666667 196.967 > 5 59 Au 0.00000000000000 0.75000000000000 0.66666666666667 196.967 > 5 60 Au 0.50000000000000 0.75000000000000 0.66666666666667 196.967 > 5 61 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 6 62 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 > 6 63 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 > 6 64 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 6 65 Au 0.25000000000000 0.25000000000000 0.33333333333333 196.967 > 6 66 Au 0.75000000000000 0.25000000000000 0.33333333333333 196.967 > 6 67 Au 0.25000000000000 0.75000000000000 0.33333333333333 196.967 > 6 68 Au 0.75000000000000 0.75000000000000 0.33333333333333 196.967 > 6 69 Au 0.25000000000000 0.25000000000000 0.66666666666667 196.967 > 6 70 Au 0.75000000000000 0.25000000000000 0.66666666666667 196.967 > 6 71 Au 0.25000000000000 0.75000000000000 0.66666666666667 196.967 > 6 72 Au 0.75000000000000 0.75000000000000 0.66666666666667 196.967 > 6----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 9.5106971 -0.0000000 0.0000000 0.0000000 9.5106971 0.0000000 0.0000000 0.0000000 5.8035156-------------------------- Born effective charges -------------------------- 1 Se -1.2162065 0.0000000 0.0000000 -0.0000000 -1.2162065 0.0000000 -0.0000000 -0.0000000 -1.0933105 2 Se -1.2162065 0.0000000 0.0000000 -0.0000000 -1.2162065 0.0000000 -0.0000000 -0.0000000 -1.0933105 3 Rb 1.5162214 -0.0000000 0.0000000 -0.0000000 1.5162214 0.0000000 -0.0000000 -0.0000000 1.3565240 4 Au -0.4078138 0.0000000 -0.0000000 -0.0000000 1.0186082 -1.1494632 -0.0000000 -0.3457894 0.2766990 5 Au 0.6620027 0.6176589 0.9954643 0.6176589 -0.0512083 0.5747316 0.2994624 0.1728947 0.2766990 6 Au 0.6620027 -0.6176589 -0.9954643 -0.6176589 -0.0512083 0.5747316 -0.2994624 0.1728947 0.2766990----------------------------------------------------------------------------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: 216/216Permutation basis: 2232/2232Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 211Number of blocks in projector: 145Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 96Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 70Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 45Use standard eigh solver.Tree of FC basis block matrices:- (211, 202), data: False|-- (45, 42), data: True|-- (70, 68), data: True|-- (96, 92), data: True-----Solver_atoms: 1 -- 72 / 72Time (Solver_compr_matrix_reshape): 0.004Solver_block: 80 / 80 - Time: 0.064Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.068--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (yz) 0.00000000 (yz) Permutation basis: 216/216Permutation basis: 2232/2232Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 211Number of blocks in projector: 145Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 96Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 70Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 45Use standard eigh solver.Tree of FC basis block matrices:- (211, 202), data: False|-- (45, 42), data: True|-- (70, 68), data: True|-- (96, 92), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (yz) 0.00000000 (yz) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 23:19:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 23:19:52]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 3]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)------------------------------ primitive cell ------------------------------Lattice vectors: a 6.033867018970682 0.000000000000000 0.000000000000000 b -3.016933509485341 5.225482121485691 0.000000000000000 c 0.000000000000000 0.000000000000000 5.281579519999999Atomic positions (fractional): 1 Se 0.33333333333333 0.66666666666667 0.32770638853649 78.960 2 Se 0.66666666666667 0.33333333333333 0.67229361146351 78.960 3 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 4 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 5 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 6 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967-------------------------------- supercell ---------------------------------Lattice vectors: a 12.067734037941364 0.000000000000000 0.000000000000000 b -6.033867018970682 10.450964242971382 0.000000000000000 c 0.000000000000000 0.000000000000000 15.844738559999998Atomic positions (fractional): 1 Se 0.16666666666667 0.33333333333333 0.10923546284550 78.960 > 1 2 Se 0.66666666666667 0.33333333333333 0.10923546284550 78.960 > 1 3 Se 0.16666666666667 0.83333333333333 0.10923546284550 78.960 > 1 4 Se 0.66666666666667 0.83333333333333 0.10923546284550 78.960 > 1 5 Se 0.16666666666667 0.33333333333333 0.44256879617883 78.960 > 1 6 Se 0.66666666666667 0.33333333333333 0.44256879617883 78.960 > 1 7 Se 0.16666666666667 0.83333333333333 0.44256879617883 78.960 > 1 8 Se 0.66666666666667 0.83333333333333 0.44256879617883 78.960 > 1 9 Se 0.16666666666667 0.33333333333333 0.77590212951216 78.960 > 1 10 Se 0.66666666666667 0.33333333333333 0.77590212951216 78.960 > 1 11 Se 0.16666666666667 0.83333333333333 0.77590212951216 78.960 > 1 12 Se 0.66666666666667 0.83333333333333 0.77590212951216 78.960 > 1 13 Se 0.33333333333333 0.16666666666667 0.22409787048784 78.960 > 13 14 Se 0.83333333333333 0.16666666666667 0.22409787048784 78.960 > 13 15 Se 0.33333333333333 0.66666666666667 0.22409787048784 78.960 > 13 16 Se 0.83333333333333 0.66666666666667 0.22409787048784 78.960 > 13 17 Se 0.33333333333333 0.16666666666667 0.55743120382117 78.960 > 13 18 Se 0.83333333333333 0.16666666666667 0.55743120382117 78.960 > 13 19 Se 0.33333333333333 0.66666666666667 0.55743120382117 78.960 > 13 20 Se 0.83333333333333 0.66666666666667 0.55743120382117 78.960 > 13 21 Se 0.33333333333333 0.16666666666667 0.89076453715450 78.960 > 13 22 Se 0.83333333333333 0.16666666666667 0.89076453715450 78.960 > 13 23 Se 0.33333333333333 0.66666666666667 0.89076453715450 78.960 > 13 24 Se 0.83333333333333 0.66666666666667 0.89076453715450 78.960 > 13 25 Rb 0.00000000000000 0.00000000000000 0.16666666666667 85.468 > 25 26 Rb 0.50000000000000 0.00000000000000 0.16666666666667 85.468 > 25 27 Rb 0.00000000000000 0.50000000000000 0.16666666666667 85.468 > 25 28 Rb 0.50000000000000 0.50000000000000 0.16666666666667 85.468 > 25 29 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 25 30 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 25 31 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 25 32 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 25 33 Rb 0.00000000000000 0.00000000000000 0.83333333333333 85.468 > 25 34 Rb 0.50000000000000 0.00000000000000 0.83333333333333 85.468 > 25 35 Rb 0.00000000000000 0.50000000000000 0.83333333333333 85.468 > 25 36 Rb 0.50000000000000 0.50000000000000 0.83333333333333 85.468 > 25 37 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 37 38 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 37 39 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 37 40 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 37 41 Au 0.25000000000000 0.00000000000000 0.33333333333333 196.967 > 37 42 Au 0.75000000000000 0.00000000000000 0.33333333333333 196.967 > 37 43 Au 0.25000000000000 0.50000000000000 0.33333333333333 196.967 > 37 44 Au 0.75000000000000 0.50000000000000 0.33333333333333 196.967 > 37 45 Au 0.25000000000000 0.00000000000000 0.66666666666667 196.967 > 37 46 Au 0.75000000000000 0.00000000000000 0.66666666666667 196.967 > 37 47 Au 0.25000000000000 0.50000000000000 0.66666666666667 196.967 > 37 48 Au 0.75000000000000 0.50000000000000 0.66666666666667 196.967 > 37 49 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 49 50 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 49 51 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 49 52 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 49 53 Au 0.00000000000000 0.25000000000000 0.33333333333333 196.967 > 49 54 Au 0.50000000000000 0.25000000000000 0.33333333333333 196.967 > 49 55 Au 0.00000000000000 0.75000000000000 0.33333333333333 196.967 > 49 56 Au 0.50000000000000 0.75000000000000 0.33333333333333 196.967 > 49 57 Au 0.00000000000000 0.25000000000000 0.66666666666667 196.967 > 49 58 Au 0.50000000000000 0.25000000000000 0.66666666666667 196.967 > 49 59 Au 0.00000000000000 0.75000000000000 0.66666666666667 196.967 > 49 60 Au 0.50000000000000 0.75000000000000 0.66666666666667 196.967 > 49 61 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 61 62 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 > 61 63 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 > 61 64 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 61 65 Au 0.25000000000000 0.25000000000000 0.33333333333333 196.967 > 61 66 Au 0.75000000000000 0.25000000000000 0.33333333333333 196.967 > 61 67 Au 0.25000000000000 0.75000000000000 0.33333333333333 196.967 > 61 68 Au 0.75000000000000 0.75000000000000 0.33333333333333 196.967 > 61 69 Au 0.25000000000000 0.25000000000000 0.66666666666667 196.967 > 61 70 Au 0.75000000000000 0.25000000000000 0.66666666666667 196.967 > 61 71 Au 0.25000000000000 0.75000000000000 0.66666666666667 196.967 > 61 72 Au 0.75000000000000 0.75000000000000 0.66666666666667 196.967 > 61----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 9.5106971 -0.0000000 0.0000000 0.0000000 9.5106971 0.0000000 0.0000000 0.0000000 5.8035156-------------------------- Born effective charges -------------------------- 1 Se -1.2162065 0.0000000 0.0000000 -0.0000000 -1.2162065 0.0000000 -0.0000000 -0.0000000 -1.0933105 2 Se -1.2162065 0.0000000 0.0000000 -0.0000000 -1.2162065 0.0000000 -0.0000000 -0.0000000 -1.0933105 3 Rb 1.5162214 -0.0000000 0.0000000 -0.0000000 1.5162214 0.0000000 -0.0000000 -0.0000000 1.3565240 4 Au -0.4078138 0.0000000 -0.0000000 -0.0000000 1.0186082 -1.1494632 -0.0000000 -0.3457894 0.2766990 5 Au 0.6620027 0.6176589 0.9954643 0.6176589 -0.0512083 0.5747316 0.2994624 0.1728947 0.2766990 6 Au 0.6620027 -0.6176589 -0.9954643 -0.6176589 -0.0512083 0.5747316 -0.2994624 0.1728947 0.2766990----------------------------------------------------------------------------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[ 25, 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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000004 (xzx) -0.00000004 (xzx) -0.00000004 (xxz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 23:19:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 23:19:55]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 3]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)------------------------------ primitive cell ------------------------------Lattice vectors: a 6.033867018970682 0.000000000000000 0.000000000000000 b -3.016933509485341 5.225482121485691 0.000000000000000 c 0.000000000000000 0.000000000000000 5.281579519999999Atomic positions (fractional): 1 Se 0.33333333333333 0.66666666666667 0.32770638853649 78.960 2 Se 0.66666666666667 0.33333333333333 0.67229361146351 78.960 3 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 4 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 5 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 6 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967-------------------------------- supercell ---------------------------------Lattice vectors: a 12.067734037941364 0.000000000000000 0.000000000000000 b -6.033867018970682 10.450964242971382 0.000000000000000 c 0.000000000000000 0.000000000000000 15.844738559999998Atomic positions (fractional): 1 Se 0.16666666666667 0.33333333333333 0.10923546284550 78.960 > 1 2 Se 0.66666666666667 0.33333333333333 0.10923546284550 78.960 > 1 3 Se 0.16666666666667 0.83333333333333 0.10923546284550 78.960 > 1 4 Se 0.66666666666667 0.83333333333333 0.10923546284550 78.960 > 1 5 Se 0.16666666666667 0.33333333333333 0.44256879617883 78.960 > 1 6 Se 0.66666666666667 0.33333333333333 0.44256879617883 78.960 > 1 7 Se 0.16666666666667 0.83333333333333 0.44256879617883 78.960 > 1 8 Se 0.66666666666667 0.83333333333333 0.44256879617883 78.960 > 1 9 Se 0.16666666666667 0.33333333333333 0.77590212951216 78.960 > 1 10 Se 0.66666666666667 0.33333333333333 0.77590212951216 78.960 > 1 11 Se 0.16666666666667 0.83333333333333 0.77590212951216 78.960 > 1 12 Se 0.66666666666667 0.83333333333333 0.77590212951216 78.960 > 1 13 Se 0.33333333333333 0.16666666666667 0.22409787048784 78.960 > 13 14 Se 0.83333333333333 0.16666666666667 0.22409787048784 78.960 > 13 15 Se 0.33333333333333 0.66666666666667 0.22409787048784 78.960 > 13 16 Se 0.83333333333333 0.66666666666667 0.22409787048784 78.960 > 13 17 Se 0.33333333333333 0.16666666666667 0.55743120382117 78.960 > 13 18 Se 0.83333333333333 0.16666666666667 0.55743120382117 78.960 > 13 19 Se 0.33333333333333 0.66666666666667 0.55743120382117 78.960 > 13 20 Se 0.83333333333333 0.66666666666667 0.55743120382117 78.960 > 13 21 Se 0.33333333333333 0.16666666666667 0.89076453715450 78.960 > 13 22 Se 0.83333333333333 0.16666666666667 0.89076453715450 78.960 > 13 23 Se 0.33333333333333 0.66666666666667 0.89076453715450 78.960 > 13 24 Se 0.83333333333333 0.66666666666667 0.89076453715450 78.960 > 13 25 Rb 0.00000000000000 0.00000000000000 0.16666666666667 85.468 > 25 26 Rb 0.50000000000000 0.00000000000000 0.16666666666667 85.468 > 25 27 Rb 0.00000000000000 0.50000000000000 0.16666666666667 85.468 > 25 28 Rb 0.50000000000000 0.50000000000000 0.16666666666667 85.468 > 25 29 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 25 30 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 25 31 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 25 32 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 25 33 Rb 0.00000000000000 0.00000000000000 0.83333333333333 85.468 > 25 34 Rb 0.50000000000000 0.00000000000000 0.83333333333333 85.468 > 25 35 Rb 0.00000000000000 0.50000000000000 0.83333333333333 85.468 > 25 36 Rb 0.50000000000000 0.50000000000000 0.83333333333333 85.468 > 25 37 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 37 38 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 37 39 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 37 40 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 37 41 Au 0.25000000000000 0.00000000000000 0.33333333333333 196.967 > 37 42 Au 0.75000000000000 0.00000000000000 0.33333333333333 196.967 > 37 43 Au 0.25000000000000 0.50000000000000 0.33333333333333 196.967 > 37 44 Au 0.75000000000000 0.50000000000000 0.33333333333333 196.967 > 37 45 Au 0.25000000000000 0.00000000000000 0.66666666666667 196.967 > 37 46 Au 0.75000000000000 0.00000000000000 0.66666666666667 196.967 > 37 47 Au 0.25000000000000 0.50000000000000 0.66666666666667 196.967 > 37 48 Au 0.75000000000000 0.50000000000000 0.66666666666667 196.967 > 37 49 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 49 50 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 49 51 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 49 52 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 49 53 Au 0.00000000000000 0.25000000000000 0.33333333333333 196.967 > 49 54 Au 0.50000000000000 0.25000000000000 0.33333333333333 196.967 > 49 55 Au 0.00000000000000 0.75000000000000 0.33333333333333 196.967 > 49 56 Au 0.50000000000000 0.75000000000000 0.33333333333333 196.967 > 49 57 Au 0.00000000000000 0.25000000000000 0.66666666666667 196.967 > 49 58 Au 0.50000000000000 0.25000000000000 0.66666666666667 196.967 > 49 59 Au 0.00000000000000 0.75000000000000 0.66666666666667 196.967 > 49 60 Au 0.50000000000000 0.75000000000000 0.66666666666667 196.967 > 49 61 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 61 62 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 > 61 63 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 > 61 64 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 61 65 Au 0.25000000000000 0.25000000000000 0.33333333333333 196.967 > 61 66 Au 0.75000000000000 0.25000000000000 0.33333333333333 196.967 > 61 67 Au 0.25000000000000 0.75000000000000 0.33333333333333 196.967 > 61 68 Au 0.75000000000000 0.75000000000000 0.33333333333333 196.967 > 61 69 Au 0.25000000000000 0.25000000000000 0.66666666666667 196.967 > 61 70 Au 0.75000000000000 0.25000000000000 0.66666666666667 196.967 > 61 71 Au 0.25000000000000 0.75000000000000 0.66666666666667 196.967 > 61 72 Au 0.75000000000000 0.75000000000000 0.66666666666667 196.967 > 61----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 9.5106971 -0.0000000 0.0000000 0.0000000 9.5106971 0.0000000 0.0000000 0.0000000 5.8035156-------------------------- Born effective charges -------------------------- 1 Se -1.2162065 0.0000000 0.0000000 -0.0000000 -1.2162065 0.0000000 -0.0000000 -0.0000000 -1.0933105 2 Se -1.2162065 0.0000000 0.0000000 -0.0000000 -1.2162065 0.0000000 -0.0000000 -0.0000000 -1.0933105 3 Rb 1.5162214 -0.0000000 0.0000000 -0.0000000 1.5162214 0.0000000 -0.0000000 -0.0000000 1.3565240 4 Au -0.4078138 0.0000000 -0.0000000 -0.0000000 1.0186082 -1.1494632 -0.0000000 -0.3457894 0.2766990 5 Au 0.6620027 0.6176589 0.9954643 0.6176589 -0.0512083 0.5747316 0.2994624 0.1728947 0.2766990 6 Au 0.6620027 -0.6176589 -0.9954643 -0.6176589 -0.0512083 0.5747316 -0.2994624 0.1728947 0.2766990----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000004 (xzx) -0.00000004 (xzx) -0.00000004 (xxz)Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 10 10 9 ]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: 0.75, Number of G-points: 277, Lambda: 0.23Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/102) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102Calculating 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 1.147 ( 0.000 0.000 0.000) 0.000 1.323 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.731 ( 0.000 0.000 0.000) 0.000 1.731 ( 0.000 0.000 0.000) 0.000 2.129 ( 0.000 0.000 0.000) 0.000 2.129 ( 0.000 0.000 0.000) 0.000 2.253 ( 0.000 0.000 0.000) 0.000 4.714 ( 0.000 0.000 0.000) 0.000 4.714 ( 0.000 0.000 0.000) 0.000 6.010 ( 0.000 0.000 0.000) 0.000 6.010 ( 0.000 0.000 0.000) 0.000 6.430 ( 0.000 0.000 0.000) 0.000 7.412 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/102) =======================q-point: ( 0.10 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.164 ( 7.646 4.414 -9.424) 12.914 0.209 ( 9.418 5.438 -7.624) 13.282 0.363 ( 15.880 9.168 8.005) 20.008 1.141 ( -0.525 -0.303 0.342) 0.696 1.314 ( -0.798 -0.461 0.016) 0.922 1.374 ( -0.743 -0.429 -0.078) 0.861 1.386 ( -0.223 -0.129 0.047) 0.262 1.721 ( -0.858 -0.495 -0.837) 1.297 1.813 ( 0.114 0.066 1.146) 1.154 2.106 ( -2.074 -1.197 1.871) 3.039 2.172 ( -4.479 -2.586 -1.347) 5.344 2.237 ( -1.266 -0.731 -0.961) 1.749 4.727 ( 1.158 0.669 -0.281) 1.366 4.746 ( 2.855 1.649 0.595) 3.350 6.002 ( -0.725 -0.419 0.171) 0.855 6.049 ( -7.020 -4.053 -0.252) 8.110 6.515 ( 6.131 3.540 -0.041) 7.079 7.403 ( -0.786 -0.454 -0.049) 0.909======================= Grid point 2 (3/102) =======================q-point: ( 0.20 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 251Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.340 ( 8.267 4.773 -7.773) 12.311 0.415 ( 9.165 5.291 -6.388) 12.361 0.689 ( 13.337 7.700 5.145) 16.237 1.126 ( -0.682 -0.394 0.615) 0.999 1.287 ( -1.621 -0.936 0.085) 1.874 1.353 ( -1.085 -0.627 -0.212) 1.271 1.377 ( -0.686 -0.396 0.102) 0.799 1.696 ( -1.291 -0.745 -1.726) 2.281 1.811 ( -0.755 -0.436 1.905) 2.095 2.040 ( -3.892 -2.247 3.466) 5.676 2.043 ( -6.319 -3.648 -2.777) 7.807 2.200 ( -1.991 -1.149 -0.184) 2.306 4.762 ( 1.922 1.110 -0.454) 2.266 4.833 ( 4.850 2.800 0.679) 5.642 5.874 ( -8.453 -4.880 -0.346) 9.767 5.980 ( -1.210 -0.699 0.294) 1.428 6.661 ( 6.706 3.872 -0.078) 7.744 7.377 ( -1.572 -0.907 -0.100) 1.818======================= Grid point 3 (4/102) =======================q-point: ( 0.30 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.524 ( 8.101 4.677 -5.527) 10.865 0.613 ( 8.715 5.032 -4.577) 11.055 0.927 ( 7.222 4.170 0.460) 8.352 1.129 ( 1.839 1.062 2.004) 2.920 1.247 ( -1.790 -1.034 0.126) 2.071 1.326 ( -1.388 -0.801 -0.324) 1.635 1.353 ( -1.528 -0.882 0.124) 1.769 1.671 ( -0.864 -0.499 -2.594) 2.780 1.737 ( -6.365 -3.675 -0.476) 7.365 1.939 ( -5.011 -2.893 4.493) 7.326 1.955 ( -0.887 -0.512 -0.201) 1.044 2.152 ( -2.295 -1.325 0.705) 2.743 4.806 ( 1.993 1.150 -0.454) 2.345 4.954 ( 5.946 3.433 0.322) 6.874 5.684 ( -8.623 -4.979 -0.271) 9.961 5.951 ( -1.265 -0.730 0.317) 1.494 6.803 ( 6.042 3.488 -0.044) 6.976 7.335 ( -2.235 -1.290 -0.138) 2.584======================= Grid point 4 (5/102) =======================q-point: ( 0.40 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 251Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.681 ( 5.660 3.268 -2.920) 7.158 0.795 ( 7.407 4.276 -2.274) 8.850 0.993 ( 0.201 0.116 -2.078) 2.091 1.200 ( 1.665 0.961 2.275) 2.979 1.216 ( -0.927 -0.535 0.079) 1.073 1.293 ( -1.553 -0.897 -0.274) 1.815 1.330 ( 1.169 0.675 0.284) 1.380 1.577 ( -7.045 -4.067 -1.321) 8.241 1.665 ( 0.462 0.267 -3.116) 3.161 1.830 ( -4.564 -2.635 4.444) 6.894 1.969 ( 1.332 0.769 0.499) 1.617 2.104 ( -1.849 -1.068 1.274) 2.486 4.844 ( 1.273 0.735 -0.282) 1.496 5.090 ( 6.117 3.532 -0.040) 7.064 5.501 ( -7.620 -4.399 -0.065) 8.799 5.928 ( -0.815 -0.470 0.209) 0.964 6.920 ( 4.217 2.434 0.012) 4.869 7.283 ( -2.194 -1.267 -0.123) 2.537======================= Grid point 5 (6/102) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 138Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.749 ( 0.000 0.000 -0.000) 0.000 0.899 ( 0.000 0.000 -0.000) 0.000 0.986 ( 0.000 0.000 0.000) 0.000 1.185 ( 0.000 0.000 0.000) 0.000 1.207 ( 0.000 0.000 0.000) 0.000 1.271 ( 0.000 0.000 0.000) 0.000 1.400 ( -0.000 -0.000 -0.000) 0.000 1.461 ( 0.000 0.000 0.000) 0.000 1.680 ( 0.000 0.000 -0.000) 0.000 1.767 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 -0.000) 0.000 2.080 ( 0.000 0.000 0.000) 0.000 4.859 ( 0.000 0.000 0.000) 0.000 5.183 ( 0.000 0.000 0.000) 0.000 5.391 ( 0.000 0.000 -0.000) 0.000 5.918 ( 0.000 0.000 0.000) 0.000 6.971 ( 0.000 0.000 0.000) 0.000 7.254 ( 0.000 0.000 -0.000) 0.000======================= Grid point 12 (7/102) =======================q-point: ( 0.10 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.182 ( 2.933 5.080 0.000) 5.865 0.437 ( 6.153 10.658 0.000) 12.306 0.598 ( 8.312 14.396 0.000) 16.623 1.129 ( -0.496 -0.858 0.000) 0.991 1.297 ( -0.772 -1.337 0.000) 1.544 1.355 ( -0.812 -1.407 0.000) 1.625 1.385 ( -0.091 -0.158 0.000) 0.183 1.704 ( -0.719 -1.245 0.000) 1.438 1.815 ( -0.012 -0.020 0.000) 0.023 2.051 ( -2.485 -4.304 0.000) 4.970 2.097 ( -3.242 -5.615 0.000) 6.484 2.205 ( -1.037 -1.796 0.000) 2.074 4.754 ( 1.104 1.912 0.000) 2.208 4.802 ( 2.458 4.258 0.000) 4.917 5.924 ( -4.773 -8.266 0.000) 9.545 5.987 ( -0.637 -1.103 0.000) 1.274 6.621 ( 3.899 6.753 0.000) 7.798 7.386 ( -0.795 -1.377 0.000) 1.590======================= Grid point 13 (8/102) =======================q-point: ( 0.20 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.332 ( 10.708 0.473 -4.517) 11.631 0.618 ( 4.170 9.756 -2.633) 10.931 0.859 ( 8.046 9.334 1.232) 12.384 1.115 ( 0.091 -0.650 0.711) 0.967 1.266 ( -1.350 -1.082 0.079) 1.732 1.325 ( -0.797 -1.974 -0.114) 2.132 1.376 ( -0.970 0.015 0.012) 0.970 1.677 ( -0.982 -1.376 -1.168) 2.055 1.789 ( -3.124 -2.350 0.231) 3.916 1.951 ( -3.241 -5.376 0.404) 6.291 1.993 ( -3.050 -2.347 1.156) 4.019 2.171 ( -1.366 -1.463 0.196) 2.011 4.795 ( 1.398 2.173 -0.283) 2.599 4.903 ( 4.407 4.396 0.282) 6.231 5.751 ( -6.546 -7.639 -0.171) 10.061 5.962 ( -0.994 -1.105 0.173) 1.496 6.756 ( 4.839 5.743 -0.034) 7.510 7.351 ( -1.550 -1.871 -0.070) 2.430======================= Grid point 14 (9/102) =======================q-point: ( 0.30 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.523 ( 11.840 -0.455 -4.320) 12.611 0.758 ( 3.720 5.375 -1.216) 6.649 0.992 ( 0.952 1.929 -2.133) 3.029 1.144 ( 3.174 -0.117 2.214) 3.872 1.249 ( -0.628 1.915 0.377) 2.051 1.298 ( 0.023 -0.992 -0.150) 1.003 1.349 ( -2.165 -0.060 -0.060) 2.166 1.645 ( -2.593 -2.829 -1.258) 4.038 1.668 ( -4.447 -2.785 -2.160) 5.674 1.850 ( -2.756 -5.593 3.227) 7.021 1.977 ( 0.141 2.486 0.745) 2.599 2.131 ( -2.043 -0.686 0.993) 2.373 4.837 ( 1.128 1.925 -0.297) 2.251 5.027 ( 5.523 4.054 0.072) 6.852 5.569 ( -6.834 -6.806 -0.112) 9.645 5.936 ( -0.901 -0.826 0.199) 1.238 6.884 ( 4.242 4.738 -0.004) 6.360 7.301 ( -1.970 -2.289 -0.106) 3.022======================= Grid point 15 (10/102) =======================q-point: ( 0.40 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.689 ( 7.280 -0.626 -2.407) 7.694 0.835 ( 3.551 -1.978 0.812) 4.145 0.977 ( -0.725 -2.773 -1.557) 3.261 1.174 ( 1.047 0.198 0.612) 1.229 1.242 ( -1.545 1.274 0.292) 2.024 1.291 ( -2.422 0.171 -0.237) 2.439 1.373 ( 3.668 3.495 0.488) 5.090 1.518 ( -5.899 -1.703 -0.884) 6.204 1.651 ( 1.504 -2.193 -1.606) 3.106 1.768 ( -1.336 -3.173 2.140) 4.053 2.010 ( -0.265 3.302 -0.103) 3.315 2.096 ( -1.605 0.107 1.035) 1.913 4.864 ( 0.132 1.306 -0.123) 1.319 5.152 ( 4.659 2.735 -0.081) 5.403 5.410 ( -4.534 -4.843 0.025) 6.634 5.919 ( -0.340 -0.351 0.086) 0.496 6.974 ( 1.515 3.177 0.019) 3.519 7.252 ( -0.880 -2.040 -0.063) 2.222======================= Grid point 23 (11/102) =======================q-point: ( 0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 251Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.397 ( 3.569 6.182 0.000) 7.139 0.753 ( 2.465 4.269 0.000) 4.930 0.996 ( 1.777 3.078 0.000) 3.554 1.113 ( 0.671 1.162 0.000) 1.341 1.267 ( 1.241 2.150 0.000) 2.482 1.288 ( -0.978 -1.693 0.000) 1.955 1.370 ( -0.476 -0.824 0.000) 0.951 1.643 ( -1.211 -2.098 0.000) 2.423 1.707 ( -3.332 -5.771 0.000) 6.663 1.838 ( -3.330 -5.768 0.000) 6.660 1.991 ( 1.093 1.894 0.000) 2.187 2.147 ( -0.677 -1.173 0.000) 1.354 4.839 ( 1.288 2.231 0.000) 2.576 4.997 ( 3.122 5.407 0.000) 6.244 5.593 ( -4.948 -8.570 0.000) 9.895 5.940 ( -0.650 -1.125 0.000) 1.299 6.871 ( 3.497 6.056 0.000) 6.993 7.306 ( -1.616 -2.800 0.000) 3.233======================= Grid point 24 (12/102) =======================q-point: ( 0.30 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.547 ( 8.249 3.191 -2.045) 9.078 0.786 ( 0.464 -1.626 0.803) 1.872 0.964 ( -2.461 -5.155 -0.866) 5.778 1.162 ( 1.962 2.681 0.338) 3.339 1.264 ( -0.545 0.046 0.106) 0.557 1.335 ( -1.308 0.778 -0.090) 1.525 1.357 ( 2.355 3.485 0.132) 4.208 1.589 ( -3.666 -2.221 -0.761) 4.353 1.612 ( -1.040 -3.291 -0.494) 3.487 1.747 ( -1.304 -4.868 1.093) 5.156 2.041 ( 1.032 3.739 -0.206) 3.884 2.123 ( -1.315 -0.239 0.795) 1.555 4.875 ( 0.586 1.938 -0.088) 2.027 5.106 ( 4.238 4.213 -0.028) 5.975 5.433 ( -4.944 -7.132 0.005) 8.678 5.922 ( -0.455 -0.642 0.053) 0.788 6.979 ( 2.763 5.142 0.013) 5.837 7.247 ( -1.719 -3.309 -0.041) 3.729======================= Grid point 25 (13/102) =======================q-point: ( 0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 251Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.674 ( 1.004 -1.739 0.000) 2.009 0.757 ( 1.962 -3.398 -0.000) 3.924 0.896 ( 2.688 -4.657 -0.000) 5.377 1.195 ( -0.512 0.887 -0.000) 1.024 1.282 ( -1.270 2.200 -0.000) 2.540 1.291 ( -0.340 0.588 -0.000) 0.679 1.422 ( -0.535 0.927 -0.000) 1.070 1.531 ( -1.651 2.860 -0.000) 3.303 1.590 ( 1.894 -3.281 0.000) 3.788 1.711 ( 1.756 -3.042 -0.000) 3.513 2.077 ( -1.698 2.940 0.000) 3.395 2.104 ( -0.396 0.686 -0.000) 0.793 4.890 ( -0.736 1.275 -0.000) 1.473 5.187 ( -0.440 0.762 -0.000) 0.880 5.332 ( 1.655 -2.866 0.000) 3.309 5.914 ( 0.098 -0.170 -0.000) 0.197 7.036 ( -1.792 3.103 -0.000) 3.583 7.208 ( 1.392 -2.410 0.000) 2.783======================= Grid point 35 (14/102) =======================q-point: ( 0.30 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.635 ( 2.793 4.838 0.000) 5.587 0.746 ( -0.661 -1.145 0.000) 1.322 0.838 ( -3.803 -6.587 0.000) 7.606 1.202 ( 0.507 0.879 0.000) 1.015 1.287 ( 1.259 2.181 0.000) 2.518 1.322 ( -0.676 -1.170 0.000) 1.351 1.427 ( 1.251 2.167 0.000) 2.503 1.542 ( -1.285 -2.225 0.000) 2.569 1.590 ( 0.680 1.177 0.000) 1.359 1.665 ( -2.025 -3.508 0.000) 4.051 2.100 ( 1.168 2.024 0.000) 2.337 2.119 ( -0.191 -0.331 0.000) 0.382 4.904 ( 0.516 0.893 0.000) 1.031 5.189 ( 2.568 4.448 0.000) 5.136 5.306 ( -3.345 -5.793 0.000) 6.690 5.913 ( -0.140 -0.243 0.000) 0.280 7.074 ( 2.584 4.476 0.000) 5.169 7.176 ( -2.196 -3.803 0.000) 4.392======================= Grid point 109 (15/102) =======================q-point: ( 0.00 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.255 ( 0.000 0.000 11.717) 11.717 0.255 ( -0.000 0.000 11.717) 11.717 0.272 ( 0.000 0.000 12.627) 12.627 1.321 ( 0.000 0.000 -0.165) 0.165 1.379 ( 0.000 0.000 -0.363) 0.363 1.379 ( 0.000 0.000 -0.363) 0.363 1.554 ( 0.000 0.000 1.232) 1.232 1.738 ( 0.000 0.000 0.607) 0.607 1.738 ( 0.000 0.000 0.607) 0.607 2.118 ( 0.000 0.000 -1.078) 1.078 2.118 ( 0.000 0.000 -1.078) 1.078 2.301 ( 0.000 0.000 0.746) 0.746 4.705 ( 0.000 0.000 -0.720) 0.720 4.705 ( 0.000 -0.000 -0.720) 0.720 6.015 ( 0.000 0.000 0.470) 0.470 6.015 ( 0.000 -0.000 0.470) 0.470 6.428 ( 0.000 0.000 -0.193) 0.193 7.502 ( 0.000 0.000 0.512) 0.512======================= Grid point 110 (16/102) =======================q-point: ( 0.10 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.143 ( 0.266 0.154 7.224) 7.230 0.163 ( -1.199 -0.692 9.312) 9.415 0.561 ( 12.393 7.155 8.891) 16.848 1.313 ( -0.770 -0.445 -0.164) 0.904 1.318 ( -7.270 -4.198 9.455) 12.644 1.369 ( -0.822 -0.475 -0.421) 1.038 1.387 ( -0.862 -0.498 0.527) 1.126 1.712 ( -1.580 -0.912 -0.121) 1.828 1.830 ( 2.773 1.601 0.640) 3.266 2.077 ( -4.116 -2.377 -5.445) 7.228 2.134 ( -0.342 -0.198 0.739) 0.838 2.251 ( -2.681 -1.548 1.495) 3.438 4.712 ( 0.860 0.496 -1.063) 1.454 4.753 ( 3.403 1.964 -0.205) 3.934 6.007 ( -4.077 -2.354 -2.074) 5.145 6.011 ( -0.525 -0.303 0.680) 0.911 6.493 ( 5.790 3.343 -1.152) 6.784 7.447 ( -2.719 -1.570 2.514) 4.022======================= Grid point 111 (17/102) =======================q-point: ( 0.20 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 251Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.243 ( 7.309 4.220 0.107) 8.440 0.279 ( 9.296 5.367 -3.964) 11.442 0.796 ( 8.686 5.015 3.957) 10.783 1.216 ( -2.568 -1.483 6.696) 7.323 1.287 ( -1.551 -0.896 -0.121) 1.796 1.346 ( -1.194 -0.690 -0.492) 1.464 1.376 ( -0.664 -0.383 -0.187) 0.789 1.671 ( -1.967 -1.136 -0.727) 2.385 1.852 ( -2.521 -1.456 1.661) 3.352 1.963 ( -3.426 -1.978 -4.194) 5.766 2.103 ( -2.491 -1.438 2.446) 3.776 2.204 ( -1.854 -1.070 0.663) 2.241 4.741 ( 1.728 0.998 -1.409) 2.443 4.844 ( 4.739 2.736 0.212) 5.477 5.863 ( -7.822 -4.516 -0.558) 9.049 5.993 ( -1.042 -0.601 0.940) 1.527 6.640 ( 6.933 4.003 -1.577) 8.160 7.395 ( -2.292 -1.323 1.504) 3.044======================= Grid point 112 (18/102) =======================q-point: ( 0.30 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.432 ( 9.136 5.275 -2.551) 10.853 0.500 ( 10.274 5.932 -5.037) 12.888 0.931 ( 3.316 1.915 -0.628) 3.880 1.203 ( 1.620 0.935 4.619) 4.983 1.248 ( -1.754 -1.012 -0.046) 2.025 1.317 ( -1.422 -0.821 -0.542) 1.729 1.352 ( -1.522 -0.879 -0.207) 1.770 1.631 ( -1.473 -0.850 -1.248) 2.109 1.708 ( -7.998 -4.618 -2.118) 9.475 1.961 ( 1.010 0.583 0.774) 1.399 2.028 ( -4.169 -2.407 3.798) 6.132 2.163 ( -1.901 -1.098 0.394) 2.230 4.784 ( 1.970 1.137 -1.627) 2.797 4.960 ( 5.714 3.299 0.239) 6.602 5.683 ( -8.286 -4.784 0.122) 9.568 5.968 ( -1.203 -0.694 1.154) 1.806 6.788 ( 6.279 3.625 -1.308) 7.367 7.340 ( -2.635 -1.522 0.648) 3.111======================= Grid point 113 (19/102) =======================q-point: ( 0.40 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 251Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.622 ( 7.461 4.307 -2.486) 8.966 0.719 ( 9.092 5.249 -4.193) 11.304 0.967 ( 0.965 0.557 -1.098) 1.565 1.217 ( -0.964 -0.556 0.002) 1.113 1.244 ( -0.613 -0.354 2.092) 2.208 1.284 ( -1.369 -0.791 -0.456) 1.646 1.335 ( 2.042 1.179 0.219) 2.368 1.544 ( -6.544 -3.778 -1.696) 7.744 1.614 ( 0.045 0.026 -1.809) 1.809 1.927 ( -4.680 -2.702 4.643) 7.125 1.978 ( 0.598 0.345 0.398) 0.798 2.115 ( -2.552 -1.473 -0.348) 2.967 4.823 ( 1.428 0.825 -1.646) 2.330 5.093 ( 6.127 3.537 0.364) 7.084 5.506 ( -7.431 -4.290 0.443) 8.592 5.944 ( -0.902 -0.521 1.231) 1.612 6.909 ( 4.405 2.543 -0.963) 5.176 7.282 ( -2.392 -1.381 0.061) 2.763======================= Grid point 114 (20/102) =======================q-point: (-0.50 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.738 ( 2.577 1.488 -1.048) 3.155 0.852 ( 1.579 0.912 -3.423) 3.878 1.016 ( 3.767 2.175 1.836) 4.721 1.187 ( -2.552 -1.474 0.343) 2.967 1.207 ( -0.067 -0.038 -0.037) 0.085 1.269 ( 0.279 0.161 -0.204) 0.382 1.393 ( -2.801 -1.617 -0.547) 3.280 1.459 ( 3.459 1.997 -0.219) 4.000 1.639 ( 2.331 1.346 -2.467) 3.651 1.832 ( -3.643 -2.103 4.684) 6.296 1.988 ( -0.176 -0.102 -0.087) 0.221 2.057 ( -1.865 -1.076 -2.104) 3.011 4.842 ( 0.281 0.162 -1.458) 1.494 5.189 ( 0.086 0.050 0.447) 0.458 5.397 ( 0.041 0.024 0.620) 0.622 5.931 ( -0.204 -0.118 1.128) 1.153 6.963 ( -0.022 -0.013 -0.759) 0.760 7.253 ( 0.126 0.073 -0.155) 0.213======================= Grid point 116 (21/102) =======================q-point: (-0.40 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 251Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.732 ( -2.707 -1.563 1.683) 3.550 0.803 ( -5.135 -2.965 -1.171) 6.044 1.065 ( -0.501 -0.289 4.079) 4.120 1.148 ( -2.583 -1.491 -2.265) 3.745 1.214 ( 0.836 0.483 -0.106) 0.972 1.295 ( 1.676 0.967 -0.066) 1.936 1.323 ( -0.604 -0.348 -0.384) 0.796 1.597 ( 7.192 4.152 0.508) 8.320 1.714 ( 3.983 2.299 -1.521) 4.844 1.775 ( -1.123 -0.649 2.342) 2.677 1.953 ( -1.750 -1.010 -1.165) 2.332 2.070 ( 2.327 1.344 -1.690) 3.174 4.834 ( -0.974 -0.563 -1.125) 1.591 5.092 ( -6.495 -3.750 0.019) 7.500 5.511 ( 7.775 4.489 0.866) 9.020 5.935 ( 0.595 0.343 0.890) 1.124 6.910 ( -4.332 -2.501 -0.907) 5.084 7.287 ( 2.488 1.436 0.173) 2.878======================= Grid point 117 (22/102) =======================q-point: (-0.30 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.639 ( -5.263 -3.039 4.964) 7.847 0.649 ( -8.616 -4.974 -1.492) 10.060 0.928 ( -10.276 -5.933 0.450) 11.874 1.140 ( 1.759 1.015 3.269) 3.849 1.244 ( 1.749 1.010 -0.206) 2.030 1.329 ( 1.337 0.772 -0.051) 1.544 1.347 ( 1.497 0.864 -0.347) 1.763 1.732 ( 4.004 2.312 -0.708) 4.677 1.742 ( -0.139 -0.080 4.096) 4.100 1.842 ( 5.410 3.124 -4.609) 7.763 1.964 ( 3.528 2.037 0.588) 4.116 2.134 ( 3.153 1.820 -0.946) 3.762 4.802 ( -1.793 -1.035 -0.774) 2.210 4.946 ( -6.372 -3.679 -0.459) 7.372 5.695 ( 8.508 4.912 0.715) 9.850 5.955 ( 1.124 0.649 0.624) 1.440 6.790 ( -6.190 -3.574 -1.175) 7.243 7.345 ( 2.599 1.500 0.768) 3.097======================= Grid point 118 (23/102) =======================q-point: (-0.20 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 251Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.418 ( -12.380 -7.147 -6.013) 15.508 0.514 ( -5.847 -3.376 8.043) 10.501 0.687 ( -10.671 -6.161 5.034) 13.310 1.196 ( 3.386 1.955 6.272) 7.391 1.283 ( 1.672 0.966 -0.234) 1.945 1.354 ( 0.950 0.548 -0.135) 1.105 1.372 ( 0.739 0.426 -0.325) 0.913 1.744 ( 0.219 0.126 2.654) 2.666 1.776 ( 0.825 0.477 -1.359) 1.660 1.961 ( 5.033 2.906 -3.885) 6.991 2.080 ( 5.451 3.147 1.035) 6.378 2.201 ( 2.852 1.646 -0.173) 3.298 4.760 ( -1.897 -1.095 -0.542) 2.256 4.819 ( -4.926 -2.844 -0.680) 5.729 5.877 ( 7.750 4.474 0.001) 8.949 5.981 ( 1.185 0.684 0.435) 1.435 6.643 ( -6.963 -4.020 -1.454) 8.170 7.398 ( 2.203 1.272 1.569) 2.989======================= Grid point 119 (24/102) =======================q-point: (-0.10 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.128 ( -11.220 -6.478 -5.027) 13.897 0.385 ( -5.889 -3.400 10.400) 12.426 0.466 ( -9.467 -5.466 9.990) 14.808 1.311 ( 7.747 4.473 9.396) 12.974 1.312 ( 0.847 0.489 -0.187) 0.996 1.372 ( 0.628 0.362 -0.269) 0.773 1.386 ( 0.980 0.566 0.506) 1.240 1.747 ( -0.051 -0.030 1.501) 1.502 1.784 ( -0.346 -0.200 -1.347) 1.405 2.058 ( 3.636 2.099 -2.686) 4.984 2.156 ( 0.693 0.400 -1.318) 1.542 2.259 ( 2.485 1.434 0.819) 2.984 4.724 ( -1.317 -0.761 -0.520) 1.607 4.735 ( -2.600 -1.501 -0.665) 3.075 6.004 ( 0.808 0.467 0.380) 1.008 6.015 ( 3.718 2.146 -1.780) 4.647 6.494 ( -5.907 -3.410 -1.132) 6.914 7.448 ( 2.629 1.518 2.511) 3.939======================= Grid point 121 (25/102) =======================q-point: ( 0.10 0.10 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.289 ( -0.964 10.994 -0.047) 11.036 0.331 ( -4.304 13.039 2.031) 13.880 0.703 ( 9.506 7.738 5.925) 13.614 1.226 ( -1.629 -4.217 7.407) 8.678 1.295 ( -0.677 -1.405 -0.183) 1.570 1.352 ( -1.023 -1.245 -0.308) 1.641 1.381 ( -0.031 -0.240 -0.230) 0.334 1.703 ( -2.806 -0.380 -0.087) 2.833 1.834 ( 3.056 -0.684 1.700) 3.563 1.986 ( -3.249 -5.564 -4.690) 7.970 2.117 ( -1.621 -3.408 0.978) 3.898 2.214 ( -1.464 -2.223 0.699) 2.752 4.741 ( 0.370 2.280 -1.081) 2.551 4.804 ( 3.423 3.601 -0.093) 4.969 5.914 ( -4.701 -6.985 -0.626) 8.442 5.994 ( -0.190 -1.295 0.655) 1.464 6.601 ( 3.926 7.049 -1.541) 8.215 7.409 ( -1.387 -2.168 1.813) 3.149======================= Grid point 122 (26/102) =======================q-point: ( 0.20 0.10 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.323 ( 2.256 5.642 3.756) 7.144 0.516 ( 4.169 13.947 -5.703) 15.634 0.887 ( 5.134 4.274 0.620) 6.709 1.184 ( 0.345 -1.532 5.215) 5.446 1.265 ( -1.184 -1.082 -0.104) 1.607 1.320 ( -0.983 -1.775 -0.355) 2.060 1.373 ( -0.956 -0.064 -0.279) 0.998 1.655 ( -2.314 -0.716 -0.805) 2.553 1.786 ( -6.329 -4.802 -1.219) 8.037 1.928 ( 1.778 -1.989 -0.535) 2.721 2.049 ( -1.982 -4.058 2.710) 5.267 2.176 ( -1.041 -1.623 0.327) 1.956 4.776 ( 1.027 2.445 -1.404) 3.001 4.907 ( 4.606 3.989 0.112) 6.094 5.750 ( -6.512 -7.064 0.100) 9.608 5.974 ( -0.678 -1.281 0.929) 1.721 6.740 ( 4.956 5.987 -1.387) 7.895 7.361 ( -1.983 -2.204 0.945) 3.111======================= Grid point 123 (27/102) =======================q-point: ( 0.30 0.10 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.467 ( 9.452 2.192 -0.635) 9.724 0.705 ( 4.485 9.914 -3.462) 11.419 0.949 ( 0.795 -0.116 -2.188) 2.331 1.196 ( 1.175 -1.881 2.460) 3.312 1.259 ( 0.036 2.018 0.680) 2.130 1.293 ( 0.256 -0.464 -0.151) 0.551 1.345 ( -2.080 -0.144 -0.291) 2.105 1.616 ( -2.183 -1.459 -1.202) 2.888 1.626 ( -5.957 -3.102 -1.975) 7.001 1.911 ( -0.384 -6.090 2.454) 6.577 2.002 ( -0.971 0.537 1.558) 1.912 2.143 ( -1.659 -0.942 0.062) 1.909 4.817 ( 1.013 2.186 -1.534) 2.856 5.030 ( 5.524 3.979 0.259) 6.813 5.574 ( -6.753 -6.446 0.487) 9.348 5.950 ( -0.761 -1.041 1.081) 1.682 6.872 ( 4.407 4.913 -1.087) 6.689 7.302 ( -2.263 -2.469 0.282) 3.361======================= Grid point 124 (28/102) =======================q-point: ( 0.40 0.10 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.642 ( 8.950 0.521 -1.832) 9.150 0.830 ( 2.168 2.087 -1.448) 3.340 0.953 ( 2.539 -2.177 -0.730) 3.423 1.189 ( 0.094 -0.712 0.904) 1.154 1.247 ( -1.749 0.913 0.164) 1.980 1.285 ( -2.309 0.208 -0.286) 2.336 1.381 ( 3.693 3.093 0.251) 4.824 1.494 ( -5.295 -0.955 -1.257) 5.525 1.613 ( 1.231 -0.465 -1.715) 2.162 1.830 ( -1.307 -6.098 3.333) 7.071 2.007 ( -0.331 2.124 -0.169) 2.156 2.097 ( -3.128 -0.519 -0.933) 3.305 4.846 ( 0.232 1.562 -1.473) 2.160 5.157 ( 4.778 2.876 0.501) 5.599 5.418 ( -4.584 -4.668 0.652) 6.575 5.932 ( -0.363 -0.592 1.072) 1.277 6.966 ( 1.594 3.261 -0.794) 3.716 7.249 ( -0.937 -2.094 -0.140) 2.298======================= Grid point 125 (29/102) =======================q-point: (-0.50 0.10 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.729 ( 0.527 -2.220 0.979) 2.483 0.807 ( -0.195 -4.968 -1.544) 5.206 1.012 ( 5.326 -2.101 1.546) 5.930 1.166 ( -2.503 -0.456 0.051) 2.545 1.236 ( -0.669 1.930 -0.245) 2.057 1.293 ( 1.027 2.360 -0.038) 2.574 1.361 ( -4.769 -1.162 -0.687) 4.957 1.530 ( 5.282 4.433 0.253) 6.900 1.652 ( 3.950 -0.570 -1.558) 4.285 1.769 ( -0.158 -3.289 2.225) 3.974 2.009 ( -3.503 1.879 -0.227) 3.981 2.058 ( 0.414 1.052 -2.311) 2.573 4.851 ( -0.974 0.721 -1.250) 1.741 5.158 ( -4.925 -2.735 0.324) 5.643 5.419 ( 6.541 1.680 0.871) 6.809 5.929 ( 0.349 -0.055 0.929) 0.994 6.965 ( -3.625 0.239 -0.782) 3.716 7.251 ( 2.463 -0.186 -0.083) 2.471======================= Grid point 126 (30/102) =======================q-point: (-0.40 0.10 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.624 ( -3.768 -9.218 4.545) 10.947 0.755 ( -4.610 -1.579 -1.252) 5.032 1.015 ( -3.638 -3.958 -1.039) 5.475 1.131 ( -0.223 0.653 2.086) 2.197 1.243 ( -0.852 1.626 -0.187) 1.845 1.298 ( 0.961 -0.529 -0.127) 1.104 1.348 ( 0.980 1.886 -0.195) 2.134 1.659 ( 4.922 1.098 0.068) 5.043 1.714 ( 4.894 -1.056 1.367) 5.190 1.789 ( 3.670 2.219 -1.517) 4.549 1.968 ( -1.954 1.911 -0.157) 2.737 2.106 ( 2.421 2.160 -1.325) 3.504 4.829 ( -1.999 -0.062 -0.987) 2.230 5.025 ( -6.711 -2.822 -0.125) 7.281 5.580 ( 9.300 2.482 0.873) 9.665 5.942 ( 1.018 0.379 0.747) 1.319 6.872 ( -6.362 -1.363 -1.021) 6.586 7.306 ( 3.323 0.604 0.378) 3.399======================= Grid point 127 (31/102) =======================q-point: (-0.30 0.10 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.464 ( -3.884 -10.484 6.305) 12.835 0.596 ( -11.236 -4.363 -3.384) 12.519 0.862 ( -10.038 -0.411 0.994) 10.096 1.162 ( 2.238 1.209 4.733) 5.373 1.262 ( 1.594 0.727 -0.206) 1.764 1.324 ( 2.089 -0.481 -0.168) 2.150 1.373 ( 0.414 0.872 -0.289) 1.008 1.694 ( 2.090 -2.361 0.235) 3.162 1.802 ( 2.709 1.982 1.592) 3.715 1.883 ( 4.703 1.673 -4.126) 6.476 2.017 ( 4.845 2.740 1.664) 5.809 2.166 ( 2.651 1.212 -0.332) 2.934 4.788 ( -2.431 -0.638 -0.896) 2.669 4.896 ( -6.280 -1.125 -0.350) 6.389 5.757 ( 9.573 1.474 0.430) 9.696 5.967 ( 1.331 0.580 0.633) 1.584 6.741 ( -7.600 -1.430 -1.310) 7.843 7.363 ( 2.901 0.400 1.002) 3.095======================= Grid point 132 (32/102) =======================q-point: ( 0.20 0.20 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 452Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.455 ( -2.408 7.907 4.829) 9.573 0.728 ( 2.497 6.887 -2.129) 7.628 0.956 ( -0.407 2.854 -3.088) 4.224 1.158 ( 1.429 -1.214 3.394) 3.877 1.267 ( 1.803 1.784 0.089) 2.538 1.287 ( -1.201 -1.359 -0.141) 1.819 1.367 ( -0.543 -0.713 -0.266) 0.934 1.639 ( -2.516 -1.041 -0.337) 2.744 1.691 ( -5.532 -4.824 -1.494) 7.490 1.848 ( 0.371 -6.484 0.998) 6.571 2.002 ( 1.313 0.073 0.849) 1.565 2.141 ( 0.144 -2.135 -0.550) 2.209 4.825 ( 0.917 2.460 -1.186) 2.881 4.998 ( 3.396 5.429 0.040) 6.404 5.602 ( -4.998 -8.249 0.717) 9.671 5.949 ( -0.432 -1.259 0.807) 1.557 6.859 ( 3.573 6.238 -1.099) 7.272 7.310 ( -1.893 -3.056 0.420) 3.619======================= Grid point 133 (33/102) =======================q-point: ( 0.30 0.20 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.540 ( 4.399 5.407 1.316) 7.093 0.800 ( 2.472 -0.222 0.525) 2.537 0.925 ( -2.439 -2.989 -2.716) 4.718 1.178 ( 1.359 1.025 1.164) 2.062 1.264 ( -0.334 -0.007 -0.044) 0.337 1.332 ( -1.835 0.472 -0.096) 1.897 1.357 ( 2.917 3.532 -0.086) 4.581 1.569 ( -4.391 -1.595 -1.090) 4.798 1.598 ( -1.254 -1.573 -0.687) 2.126 1.777 ( -0.351 -6.910 1.738) 7.134 2.029 ( 0.277 2.135 -0.859) 2.318 2.124 ( -0.627 -1.131 -0.806) 1.524 4.861 ( 0.462 2.180 -1.278) 2.568 5.110 ( 4.358 4.394 0.445) 6.205 5.444 ( -4.960 -6.935 0.894) 8.573 5.931 ( -0.367 -0.849 0.838) 1.248 6.970 ( 2.879 5.273 -0.843) 6.067 7.246 ( -1.909 -3.455 -0.056) 3.948======================= Grid point 134 (34/102) =======================q-point: ( 0.40 0.20 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 452Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.671 ( 5.331 2.593 -0.162) 5.931 0.776 ( -3.139 -5.872 1.434) 6.811 0.891 ( 4.945 -3.742 -0.185) 6.204 1.198 ( -0.651 0.707 0.315) 1.011 1.281 ( -2.804 1.215 -0.075) 3.057 1.293 ( 1.219 1.790 0.073) 2.167 1.417 ( -1.167 0.534 -0.388) 1.340 1.527 ( -0.320 3.789 -0.360) 3.819 1.584 ( 1.939 -2.366 -0.501) 3.100 1.723 ( 0.951 -4.722 1.063) 4.933 2.056 ( 0.392 2.760 -1.871) 3.357 2.089 ( -2.751 -0.411 -1.383) 3.107 4.877 ( -0.685 1.443 -1.216) 2.008 5.194 ( -0.449 0.899 0.660) 1.202 5.342 ( 1.571 -2.765 0.955) 3.320 5.923 ( 0.107 -0.340 0.783) 0.860 7.029 ( -1.849 3.137 -0.668) 3.703 7.204 ( 1.493 -2.443 -0.280) 2.877======================= Grid point 136 (35/102) =======================q-point: (-0.50 0.20 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.615 ( -5.388 -7.524 3.893) 10.039 0.767 ( 1.799 0.640 -0.945) 2.131 0.961 ( 4.993 -2.694 -1.039) 5.768 1.167 ( -2.958 0.444 0.855) 3.111 1.261 ( 0.143 0.702 -0.127) 0.728 1.335 ( -1.330 1.222 -0.100) 1.810 1.351 ( -2.863 0.159 -0.328) 2.886 1.600 ( 3.625 1.839 0.141) 4.068 1.614 ( 4.223 -2.467 -0.287) 4.899 1.737 ( 4.013 0.231 0.270) 4.029 2.034 ( -3.407 0.426 -0.925) 3.556 2.096 ( 1.332 2.439 -1.618) 3.215 4.864 ( -1.889 0.388 -1.120) 2.230 5.110 ( -6.091 -1.591 0.332) 6.304 5.444 ( 8.611 0.758 1.016) 8.704 5.929 ( 0.778 0.085 0.748) 1.082 6.970 ( -5.984 0.168 -0.836) 6.044 7.247 ( 3.999 -0.196 -0.021) 4.004======================= Grid point 144 (36/102) =======================q-point: ( 0.30 0.30 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.663 ( 0.464 6.739 2.312) 7.139 0.752 ( 2.440 -3.259 0.645) 4.122 0.832 ( -4.927 -5.485 -0.392) 7.384 1.205 ( 0.466 0.723 0.250) 0.896 1.287 ( 1.497 2.168 0.053) 2.635 1.323 ( -0.883 -0.971 0.084) 1.315 1.422 ( 1.368 2.025 -0.426) 2.480 1.542 ( -1.535 -1.743 -0.010) 2.323 1.588 ( 0.431 1.421 -0.142) 1.492 1.668 ( -1.602 -4.132 0.306) 4.442 2.074 ( 0.310 2.113 -2.274) 3.120 2.100 ( 0.476 -1.222 -1.809) 2.234 4.892 ( 0.499 0.939 -1.139) 1.558 5.198 ( 2.667 4.663 0.786) 5.429 5.318 ( -3.354 -5.836 1.047) 6.812 5.920 ( -0.151 -0.303 0.663) 0.744 7.068 ( 2.671 4.587 -0.622) 5.344 7.173 ( -2.306 -3.935 -0.342) 4.573======================= Grid point 218 (37/102) =======================q-point: ( 0.00 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.484 ( 0.000 -0.000 9.813) 9.813 0.484 ( 0.000 0.000 9.813) 9.813 0.523 ( 0.000 0.000 10.948) 10.948 1.316 ( 0.000 0.000 -0.254) 0.254 1.370 ( 0.000 0.000 -0.433) 0.433 1.370 ( 0.000 0.000 -0.433) 0.433 1.588 ( 0.000 0.000 1.908) 1.908 1.755 ( -0.000 0.000 0.932) 0.932 1.755 ( 0.000 0.000 0.932) 0.932 2.085 ( 0.000 -0.000 -1.979) 1.979 2.085 ( 0.000 0.000 -1.979) 1.979 2.324 ( 0.000 0.000 1.372) 1.372 4.687 ( 0.000 0.000 -0.964) 0.964 4.687 ( 0.000 0.000 -0.964) 0.964 6.028 ( 0.000 -0.000 0.653) 0.653 6.028 ( 0.000 -0.000 0.653) 0.653 6.419 ( 0.000 0.000 -0.695) 0.695 7.518 ( 0.000 0.000 0.975) 0.975======================= Grid point 219 (38/102) =======================q-point: ( 0.10 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.367 ( -5.185 -2.993 11.546) 13.006 0.380 ( -4.072 -2.351 10.212) 11.243 0.716 ( 7.646 4.414 5.650) 10.481 1.308 ( -0.758 -0.438 -0.248) 0.910 1.358 ( -0.867 -0.501 -0.493) 1.116 1.369 ( -0.257 -0.148 -0.307) 0.426 1.489 ( -6.184 -3.570 5.332) 8.912 1.714 ( -2.148 -1.240 0.332) 2.503 1.842 ( 4.732 2.732 0.228) 5.468 1.985 ( -5.974 -3.449 -3.035) 7.536 2.136 ( 1.283 0.741 -0.624) 1.607 2.286 ( -2.696 -1.557 1.809) 3.601 4.686 ( 0.508 0.293 -1.221) 1.354 4.739 ( 3.828 2.210 -0.947) 4.520 5.984 ( -4.069 -2.349 -0.313) 4.709 6.028 ( -0.292 -0.169 0.801) 0.869 6.473 ( 4.725 2.728 -0.903) 5.531 7.489 ( -2.307 -1.332 1.581) 3.097======================= Grid point 220 (39/102) =======================q-point: ( 0.20 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 251Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.320 ( 1.900 1.097 7.204) 7.531 0.339 ( 1.074 0.620 7.328) 7.432 0.839 ( 3.588 2.071 -0.042) 4.143 1.283 ( -1.499 -0.865 -0.221) 1.745 1.335 ( -1.224 -0.707 -0.511) 1.503 1.342 ( -2.636 -1.522 2.685) 4.059 1.386 ( -2.287 -1.320 3.115) 4.083 1.663 ( -2.405 -1.389 -0.132) 2.780 1.828 ( -7.539 -4.353 -3.697) 9.458 1.937 ( 3.271 1.888 1.800) 4.184 2.139 ( -0.985 -0.569 0.946) 1.479 2.226 ( -2.607 -1.505 1.367) 3.306 4.708 ( 1.405 0.811 -1.569) 2.257 4.839 ( 5.074 2.929 -0.611) 5.890 5.855 ( -7.085 -4.091 -0.179) 8.183 6.015 ( -0.774 -0.447 1.057) 1.384 6.606 ( 6.734 3.888 -1.580) 7.934 7.429 ( -2.988 -1.725 1.591) 3.799======================= Grid point 221 (40/102) =======================q-point: ( 0.30 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.429 ( 6.406 3.699 2.093) 7.688 0.445 ( 8.366 4.830 0.485) 9.673 0.888 ( 1.414 0.816 -3.453) 3.820 1.246 ( -1.669 -0.963 -0.151) 1.933 1.303 ( -0.136 -0.078 4.040) 4.043 1.305 ( -1.396 -0.806 -0.481) 1.682 1.349 ( -1.811 -1.046 0.438) 2.137 1.614 ( -1.886 -1.089 -0.503) 2.236 1.661 ( -7.294 -4.211 -2.035) 8.665 1.983 ( 0.848 0.490 1.178) 1.532 2.095 ( -2.927 -1.690 2.455) 4.177 2.168 ( -2.873 -1.659 0.060) 3.319 4.745 ( 1.790 1.033 -1.867) 2.785 4.962 ( 6.014 3.472 -0.100) 6.945 5.687 ( -7.873 -4.545 0.274) 9.095 5.995 ( -1.000 -0.577 1.330) 1.761 6.755 ( 6.508 3.757 -1.709) 7.707 7.358 ( -3.357 -1.938 0.968) 3.996======================= Grid point 222 (41/102) =======================q-point: ( 0.40 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 251Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.584 ( 6.886 3.976 -1.000) 8.014 0.644 ( 8.599 4.964 -2.492) 10.237 0.932 ( 3.308 1.910 -2.077) 4.348 1.216 ( -0.912 -0.527 -0.048) 1.055 1.275 ( -1.211 -0.699 -0.392) 1.452 1.288 ( -3.159 -1.824 1.751) 4.046 1.344 ( 3.018 1.742 0.892) 3.597 1.513 ( -5.995 -3.461 -1.092) 7.009 1.586 ( -0.545 -0.315 -0.953) 1.142 1.987 ( -0.040 -0.023 0.443) 0.445 2.018 ( -3.810 -2.200 3.806) 5.818 2.090 ( -4.308 -2.487 -1.971) 5.351 4.782 ( 1.444 0.834 -2.020) 2.619 5.102 ( 6.374 3.680 0.327) 7.368 5.517 ( -7.219 -4.168 0.576) 8.356 5.974 ( -0.847 -0.489 1.522) 1.809 6.883 ( 4.747 2.740 -1.451) 5.670 7.286 ( -2.936 -1.695 0.270) 3.400======================= Grid point 223 (42/102) =======================q-point: (-0.50 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.707 ( 3.773 2.179 -1.808) 4.717 0.778 ( 2.929 1.691 -3.319) 4.739 1.044 ( 5.752 3.321 0.871) 6.699 1.206 ( -0.101 -0.058 -0.012) 0.118 1.208 ( -3.517 -2.031 1.593) 4.362 1.263 ( 0.405 0.234 -0.286) 0.548 1.381 ( -4.219 -2.436 -0.452) 4.893 1.453 ( 5.063 2.923 -0.272) 5.853 1.595 ( 1.442 0.832 -1.728) 2.399 1.936 ( -3.403 -1.965 4.847) 6.240 1.980 ( -3.252 -1.877 -1.572) 4.071 2.003 ( -0.110 -0.064 -1.907) 1.912 4.804 ( 0.492 0.284 -1.980) 2.060 5.195 ( -0.464 -0.268 0.021) 0.536 5.416 ( 0.584 0.337 1.111) 1.300 5.961 ( -0.326 -0.188 1.556) 1.601 6.942 ( 0.034 0.020 -1.176) 1.177 7.249 ( 0.126 0.073 -0.133) 0.197======================= Grid point 225 (43/102) =======================q-point: (-0.40 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 251Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.746 ( -0.066 -0.038 -0.477) 0.483 0.766 ( -4.278 -2.470 -1.876) 5.284 1.063 ( -4.740 -2.737 -3.122) 6.301 1.193 ( 1.848 1.067 5.214) 5.634 1.212 ( 0.758 0.438 -0.038) 0.876 1.290 ( 1.677 0.968 -0.339) 1.966 1.314 ( -0.281 -0.162 -0.380) 0.500 1.599 ( 6.933 4.003 -0.240) 8.009 1.652 ( 3.665 2.116 -2.992) 5.182 1.873 ( -2.172 -1.254 5.363) 5.921 1.919 ( -0.603 -0.348 -1.878) 2.003 2.043 ( 2.774 1.601 -0.800) 3.301 4.802 ( -0.636 -0.367 -1.751) 1.899 5.088 ( -6.902 -3.985 -0.372) 7.978 5.534 ( 7.666 4.426 1.152) 8.926 5.961 ( 0.345 0.199 1.410) 1.465 6.885 ( -4.602 -2.657 -1.325) 5.476 7.290 ( 3.038 1.754 0.184) 3.512======================= Grid point 226 (44/102) =======================q-point: (-0.30 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.584 ( -11.693 -6.751 -3.455) 13.937 0.717 ( -2.168 -1.252 2.260) 3.373 0.930 ( -6.274 -3.622 -0.547) 7.265 1.240 ( 1.660 0.958 -0.128) 1.921 1.243 ( 3.086 1.782 5.457) 6.518 1.325 ( 1.327 0.766 -0.353) 1.572 1.342 ( 1.634 0.943 0.092) 1.889 1.712 ( 2.916 1.683 -1.223) 3.582 1.745 ( 4.214 2.433 -4.131) 6.383 1.844 ( -0.228 -0.132 5.075) 5.081 1.978 ( 5.374 3.103 0.785) 6.255 2.116 ( 3.672 2.120 -0.619) 4.285 4.778 ( -1.457 -0.841 -1.412) 2.196 4.934 ( -6.682 -3.858 -0.658) 7.744 5.711 ( 8.009 4.624 0.702) 9.275 5.975 ( 0.853 0.493 1.139) 1.506 6.760 ( -6.425 -3.710 -1.586) 7.587 7.363 ( 3.313 1.913 0.880) 3.925======================= Grid point 227 (45/102) =======================q-point: (-0.20 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 251Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.301 ( -12.006 -6.932 -2.714) 14.127 0.659 ( -3.074 -1.775 5.366) 6.434 0.796 ( -6.039 -3.487 4.207) 8.144 1.278 ( 1.653 0.954 -0.212) 1.921 1.326 ( 3.686 2.128 3.624) 5.590 1.349 ( 0.885 0.511 -0.336) 1.076 1.378 ( 2.307 1.332 2.518) 3.666 1.752 ( 1.133 0.654 -1.022) 1.660 1.790 ( 0.022 0.013 0.594) 0.594 1.896 ( 4.528 2.614 -0.986) 5.320 2.094 ( 3.854 2.225 0.207) 4.455 2.201 ( 3.966 2.290 0.436) 4.600 4.742 ( -1.695 -0.979 -1.090) 2.241 4.802 ( -5.043 -2.911 -0.878) 5.889 5.877 ( 6.827 3.942 0.040) 7.883 5.996 ( 0.996 0.575 0.857) 1.434 6.611 ( -6.848 -3.954 -1.530) 8.054 7.432 ( 2.881 1.663 1.528) 3.660======================= Grid point 228 (46/102) =======================q-point: (-0.10 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.241 ( 8.813 5.088 10.808) 14.845 0.582 ( -3.940 -2.274 8.043) 9.241 0.658 ( -6.467 -3.734 7.861) 10.842 1.307 ( 0.867 0.501 -0.249) 1.032 1.364 ( 0.515 0.297 -0.357) 0.693 1.365 ( 0.532 0.307 -0.364) 0.714 1.486 ( 6.439 3.718 5.418) 9.200 1.763 ( -0.276 -0.160 -0.605) 0.684 1.780 ( -0.810 -0.467 1.448) 1.724 2.000 ( 4.452 2.570 -2.571) 5.748 2.129 ( -0.507 -0.293 -1.386) 1.505 2.283 ( 3.179 1.836 1.526) 3.976 4.708 ( -1.333 -0.770 -0.915) 1.791 4.715 ( -2.788 -1.610 -1.087) 3.398 5.997 ( 3.510 2.027 -0.231) 4.060 6.016 ( 0.764 0.441 0.673) 1.110 6.474 ( -4.876 -2.815 -0.896) 5.701 7.489 ( 2.231 1.288 1.558) 3.011======================= Grid point 230 (47/102) =======================q-point: ( 0.10 0.10 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.244 ( 4.326 4.438 3.267) 7.006 0.513 ( -9.038 6.867 8.905) 14.427 0.796 ( 4.658 3.872 2.600) 6.592 1.290 ( -0.640 -1.417 -0.236) 1.573 1.341 ( -1.040 -1.610 -0.004) 1.916 1.356 ( -0.932 -1.778 1.165) 2.321 1.400 ( -1.784 -3.716 4.469) 6.080 1.702 ( -3.501 -0.543 -0.040) 3.544 1.863 ( 3.860 -0.925 -1.752) 4.339 1.902 ( -3.839 -4.084 -0.189) 5.608 2.130 ( 0.395 -2.032 0.126) 2.074 2.233 ( -1.203 -3.677 1.217) 4.056 4.714 ( -0.240 2.314 -1.325) 2.677 4.794 ( 3.899 3.662 -0.756) 5.402 5.905 ( -4.451 -5.892 -0.208) 7.388 6.011 ( 0.200 -1.272 0.879) 1.559 6.569 ( 3.657 6.705 -1.424) 7.768 7.447 ( -1.711 -2.760 1.658) 3.646======================= Grid point 231 (48/102) =======================q-point: ( 0.20 0.10 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.413 ( 4.791 9.819 -0.220) 10.928 0.465 ( -3.642 8.822 5.784) 11.160 0.868 ( 1.632 0.910 -2.473) 3.099 1.262 ( -1.163 -1.234 -0.154) 1.703 1.298 ( -0.728 -2.520 3.831) 4.643 1.314 ( -1.190 -1.436 0.507) 1.932 1.370 ( -1.055 -0.435 0.430) 1.220 1.643 ( -2.769 -0.836 -0.392) 2.919 1.738 ( -6.879 -4.745 -2.703) 8.783 1.945 ( 3.259 -1.063 1.697) 3.825 2.096 ( -0.835 -4.012 1.757) 4.459 2.183 ( -1.190 -2.771 0.256) 3.027 4.742 ( 0.649 2.497 -1.700) 3.089 4.905 ( 4.979 4.065 -0.323) 6.436 5.754 ( -6.293 -6.322 0.245) 8.924 5.997 ( -0.345 -1.317 1.148) 1.781 6.705 ( 5.006 6.155 -1.699) 8.113 7.385 ( -2.545 -2.844 1.201) 4.001======================= Grid point 232 (49/102) =======================q-point: ( 0.30 0.10 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.498 ( 3.531 4.168 3.311) 6.388 0.635 ( 5.020 11.855 -2.732) 13.161 0.889 ( 1.821 -0.930 -3.473) 4.030 1.229 ( -1.136 -1.127 0.586) 1.704 1.274 ( -0.851 -1.513 0.138) 1.741 1.312 ( 1.828 1.065 2.409) 3.206 1.339 ( -2.256 -0.228 -0.218) 2.278 1.587 ( -6.333 -3.152 -1.428) 7.217 1.598 ( -1.721 -0.701 -0.648) 1.968 1.953 ( 0.955 -4.452 1.656) 4.845 2.037 ( -1.775 -2.993 1.572) 3.818 2.133 ( -2.347 -1.922 -0.939) 3.176 4.779 ( 0.813 2.325 -1.930) 3.129 5.036 ( 5.886 4.212 0.197) 7.241 5.586 ( -6.704 -5.929 0.606) 8.970 5.977 ( -0.516 -1.199 1.358) 1.884 6.842 ( 4.646 5.195 -1.561) 7.142 7.311 ( -2.802 -2.972 0.525) 4.118======================= Grid point 233 (50/102) =======================q-point: ( 0.40 0.10 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.619 ( 6.580 1.795 -0.235) 6.824 0.781 ( 1.169 5.270 -2.886) 6.121 0.944 ( 6.448 -0.801 -0.077) 6.498 1.210 ( -0.347 -0.477 0.858) 1.042 1.250 ( -1.349 0.240 0.176) 1.381 1.282 ( -2.830 0.054 0.111) 2.832 1.387 ( 3.356 2.444 0.404) 4.171 1.470 ( -4.967 -0.473 -0.931) 5.076 1.582 ( 0.388 -0.156 -1.168) 1.240 1.897 ( -0.277 -7.600 2.739) 8.083 2.001 ( -0.506 -0.119 -0.691) 0.865 2.065 ( -4.195 -0.667 -1.575) 4.530 4.808 ( 0.234 1.770 -1.995) 2.677 5.168 ( 4.690 3.028 0.439) 5.600 5.434 ( -4.489 -4.212 0.904) 6.222 5.960 ( -0.247 -0.866 1.454) 1.710 6.944 ( 1.809 3.491 -1.238) 4.122 7.247 ( -1.214 -2.386 -0.062) 2.678======================= Grid point 234 (51/102) =======================q-point: (-0.50 0.10 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.722 ( 3.663 0.672 -1.335) 3.956 0.781 ( -1.704 -2.696 -1.042) 3.355 1.032 ( 3.972 -4.122 0.201) 5.728 1.186 ( -1.784 -0.103 1.751) 2.501 1.234 ( -0.393 2.049 0.172) 2.094 1.290 ( 0.859 2.522 -0.191) 2.671 1.348 ( -4.524 -0.917 -0.436) 4.636 1.530 ( 5.697 4.488 -0.208) 7.255 1.612 ( 2.925 0.769 -1.879) 3.561 1.825 ( 0.474 -6.273 2.248) 6.680 1.994 ( -3.611 0.999 -1.275) 3.957 2.020 ( 1.401 1.620 -0.701) 2.254 4.817 ( -0.781 0.921 -1.886) 2.240 5.161 ( -5.492 -2.673 -0.028) 6.108 5.443 ( 6.551 1.898 1.316) 6.946 5.955 ( 0.318 -0.344 1.406) 1.482 6.944 ( -3.839 0.189 -1.171) 4.018 7.249 ( 2.857 -0.094 -0.111) 2.861======================= Grid point 235 (52/102) =======================q-point: (-0.40 0.10 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.681 ( -5.565 -5.708 0.201) 7.975 0.734 ( -2.543 -1.389 0.068) 2.899 0.962 ( -3.379 -6.446 -3.224) 7.960 1.203 ( 2.559 0.968 2.945) 4.019 1.251 ( -0.833 2.081 1.812) 2.882 1.293 ( 1.030 -0.472 -0.319) 1.177 1.342 ( 0.924 1.888 -0.277) 2.120 1.648 ( 4.407 0.520 -1.220) 4.602 1.689 ( 4.892 0.443 -2.247) 5.402 1.823 ( 3.251 -0.001 3.222) 4.577 1.972 ( -0.630 3.218 0.612) 3.336 2.080 ( 3.154 2.294 -1.015) 4.030 4.800 ( -1.702 -0.047 -1.660) 2.378 5.020 ( -7.253 -2.692 -0.321) 7.743 5.601 ( 8.913 2.367 1.021) 9.279 5.964 ( 0.864 0.225 1.239) 1.527 6.845 ( -6.670 -1.493 -1.457) 6.988 7.315 ( 4.034 0.816 0.453) 4.140======================= Grid point 236 (53/102) =======================q-point: (-0.30 0.10 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.466 ( -13.345 -4.837 -3.351) 14.584 0.637 ( -2.497 -7.860 5.449) 9.885 0.868 ( -3.593 -1.556 -0.765) 3.990 1.257 ( 1.962 0.765 0.041) 2.106 1.278 ( 3.091 1.483 4.756) 5.863 1.321 ( 2.125 -0.427 0.124) 2.171 1.368 ( 0.671 0.896 0.152) 1.129 1.688 ( 2.590 -2.537 -0.649) 3.683 1.783 ( 6.442 -0.434 -3.738) 7.461 1.870 ( -0.651 3.565 3.239) 4.861 2.049 ( 4.629 3.497 1.382) 5.963 2.158 ( 3.522 2.012 -0.314) 4.068 4.762 ( -2.146 -1.052 -1.449) 2.795 4.887 ( -6.586 -0.706 -0.559) 6.647 5.767 ( 8.841 1.112 0.440) 8.921 5.986 ( 1.114 0.681 1.034) 1.666 6.708 ( -7.767 -1.529 -1.644) 8.086 7.387 ( 3.728 0.565 1.157) 3.944======================= Grid point 241 (54/102) =======================q-point: ( 0.20 0.20 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 452Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.563 ( -3.208 6.713 4.431) 8.659 0.685 ( 2.240 10.541 -1.084) 10.830 0.877 ( -1.346 0.738 -4.342) 4.605 1.223 ( -0.486 -2.634 1.905) 3.287 1.281 ( -0.357 0.305 0.154) 0.494 1.286 ( 1.307 -0.516 1.748) 2.243 1.360 ( -0.538 -0.668 -0.213) 0.883 1.628 ( -2.714 -0.861 -0.820) 2.963 1.655 ( -5.481 -3.629 -1.485) 6.739 1.880 ( 1.323 -6.186 2.000) 6.634 2.021 ( 0.634 -2.412 0.925) 2.660 2.124 ( 0.130 -3.414 -1.093) 3.587 4.793 ( 0.599 2.541 -1.778) 3.159 4.998 ( 3.932 5.671 -0.016) 6.901 5.619 ( -4.971 -7.629 0.836) 9.144 5.971 ( -0.271 -1.316 1.179) 1.787 6.829 ( 3.683 6.557 -1.547) 7.679 7.322 ( -2.276 -3.715 0.593) 4.397======================= Grid point 242 (55/102) =======================q-point: ( 0.30 0.20 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.592 ( 0.338 5.579 3.246) 6.463 0.811 ( 3.710 3.799 0.518) 5.335 0.856 ( -0.742 -1.352 -3.585) 3.903 1.206 ( 0.287 -0.448 1.249) 1.358 1.262 ( -0.209 0.176 -0.130) 0.303 1.332 ( -2.332 -0.155 0.043) 2.337 1.358 ( 3.338 3.231 0.345) 4.659 1.548 ( -4.473 -0.848 -0.868) 4.635 1.585 ( -1.561 -0.723 -0.564) 1.810 1.817 ( 0.306 -8.321 2.038) 8.573 2.008 ( -0.562 -0.378 -1.047) 1.246 2.091 ( -0.858 -2.463 -2.173) 3.395 4.825 ( 0.326 2.311 -1.952) 3.043 5.122 ( 4.736 4.808 0.589) 6.775 5.466 ( -5.061 -6.486 1.088) 8.298 5.954 ( -0.242 -1.087 1.234) 1.662 6.947 ( 3.082 5.599 -1.274) 6.517 7.245 ( -2.254 -3.934 0.007) 4.534======================= Grid point 243 (56/102) =======================q-point: ( 0.40 0.20 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 452Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.673 ( 3.283 3.923 0.465) 5.137 0.794 ( -3.363 -3.133 -0.124) 4.598 0.904 ( 6.278 -3.229 1.646) 7.249 1.208 ( -0.430 0.245 0.547) 0.737 1.281 ( -3.162 1.032 0.056) 3.327 1.293 ( 1.397 2.236 -0.016) 2.636 1.409 ( -1.678 0.155 -0.246) 1.703 1.518 ( 0.522 4.689 -0.373) 4.733 1.572 ( 1.249 -1.184 -0.657) 1.843 1.751 ( 0.985 -6.822 1.408) 7.035 2.007 ( 0.269 0.796 -2.619) 2.750 2.050 ( -1.647 -0.849 -2.069) 2.777 4.842 ( -0.646 1.559 -1.978) 2.600 5.209 ( -0.980 1.155 0.652) 1.649 5.368 ( 1.746 -2.425 1.368) 3.286 5.945 ( 0.208 -0.616 1.227) 1.389 7.011 ( -1.909 3.293 -1.017) 3.940 7.197 ( 1.598 -2.636 -0.352) 3.102======================= Grid point 245 (57/102) =======================q-point: (-0.50 0.20 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.687 ( -3.604 -6.134 2.539) 7.554 0.751 ( 1.244 2.610 -0.497) 2.934 0.931 ( 0.541 -5.461 -1.501) 5.690 1.194 ( -0.683 0.680 1.468) 1.756 1.260 ( 0.310 0.639 0.060) 0.713 1.334 ( -1.855 1.396 0.215) 2.332 1.344 ( -1.994 0.417 -0.309) 2.060 1.589 ( 3.060 0.203 -1.022) 3.232 1.609 ( 3.620 -1.049 -0.177) 3.773 1.756 ( 4.762 0.431 1.413) 4.986 2.008 ( -0.765 0.414 -1.286) 1.553 2.060 ( 1.932 2.287 -1.842) 3.515 4.831 ( -1.766 0.351 -1.883) 2.605 5.118 ( -6.761 -1.307 0.342) 6.894 5.470 ( 8.369 0.689 1.302) 8.497 5.951 ( 0.831 -0.021 1.200) 1.460 6.947 ( -6.335 0.100 -1.231) 6.454 7.246 ( 4.590 -0.135 -0.025) 4.592======================= Grid point 253 (58/102) =======================q-point: ( 0.30 0.30 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.708 ( -0.932 6.207 1.639) 6.487 0.773 ( 4.519 -3.475 0.720) 5.746 0.840 ( -4.895 -2.789 1.882) 5.940 1.211 ( 0.225 0.300 0.272) 0.463 1.289 ( 1.663 2.302 0.076) 2.841 1.325 ( -0.880 -0.780 0.060) 1.177 1.413 ( 1.387 1.761 -0.302) 2.261 1.543 ( -1.406 -0.739 0.136) 1.594 1.585 ( 0.274 1.674 -0.193) 1.707 1.678 ( -1.521 -5.263 0.631) 5.514 2.016 ( 0.071 0.972 -2.956) 3.113 2.046 ( -0.199 -1.882 -3.133) 3.660 4.858 ( 0.464 0.932 -2.030) 2.282 5.218 ( 3.037 5.068 1.035) 5.998 5.345 ( -3.474 -5.815 1.370) 6.911 5.939 ( -0.190 -0.400 1.109) 1.194 7.050 ( 2.843 4.904 -0.925) 5.744 7.164 ( -2.521 -4.315 -0.469) 5.019======================= Grid point 327 (59/102) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.659 ( -0.000 0.000 6.595) 6.595 0.659 ( 0.000 0.000 6.595) 6.595 0.720 ( 0.000 -0.000 7.547) 7.547 1.311 ( 0.000 0.000 -0.224) 0.224 1.363 ( 0.000 0.000 -0.154) 0.154 1.363 ( -0.000 -0.000 -0.154) 0.154 1.628 ( 0.000 0.000 1.714) 1.714 1.774 ( 0.000 0.000 0.848) 0.848 1.774 ( 0.000 0.000 0.848) 0.848 2.040 ( 0.000 -0.000 -2.182) 2.182 2.040 ( 0.000 0.000 -2.182) 2.182 2.355 ( 0.000 0.000 1.446) 1.446 4.668 ( 0.000 -0.000 -0.714) 0.714 4.668 ( 0.000 0.000 -0.714) 0.714 6.040 ( 0.000 0.000 0.513) 0.513 6.040 ( -0.000 -0.000 0.513) 0.513 6.401 ( 0.000 0.000 -0.989) 0.989 7.540 ( 0.000 0.000 1.024) 1.024======================= Grid point 328 (60/102) =======================q-point: ( 0.10 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.574 ( -4.073 -2.351 7.935) 9.223 0.593 ( -4.489 -2.592 9.487) 10.811 0.791 ( 1.885 1.088 1.323) 2.548 1.303 ( -0.741 -0.428 -0.209) 0.880 1.351 ( -0.910 -0.525 -0.199) 1.069 1.362 ( -0.359 -0.207 -0.325) 0.526 1.574 ( -4.106 -2.370 2.925) 5.571 1.724 ( -2.616 -1.510 0.576) 3.075 1.825 ( 0.886 0.511 -1.764) 2.039 1.963 ( -1.992 -1.150 0.813) 2.440 2.108 ( 2.409 1.391 -1.997) 3.425 2.324 ( -2.527 -1.459 1.632) 3.343 4.666 ( 0.318 0.184 -0.657) 0.753 4.718 ( 3.722 2.149 -1.007) 4.415 5.984 ( -4.535 -2.619 0.212) 5.241 6.042 ( -0.158 -0.091 0.493) 0.526 6.453 ( 4.410 2.546 -0.928) 5.176 7.518 ( -1.970 -1.138 1.161) 2.554======================= Grid point 329 (61/102) =======================q-point: ( 0.20 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 251Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.500 ( -1.997 -1.153 7.445) 7.794 0.508 ( -2.437 -1.407 9.326) 9.742 0.797 ( -0.668 -0.386 -3.771) 3.849 1.278 ( -1.466 -0.847 -0.192) 1.704 1.326 ( -1.201 -0.693 -0.204) 1.401 1.346 ( -1.064 -0.614 -0.508) 1.330 1.479 ( -3.954 -2.283 3.839) 5.965 1.663 ( -2.762 -1.595 0.165) 3.193 1.759 ( -5.314 -3.068 -2.445) 6.606 1.984 ( 2.029 1.171 2.311) 3.291 2.139 ( 0.382 0.220 -0.971) 1.066 2.255 ( -3.577 -2.065 1.178) 4.295 4.682 ( 1.134 0.655 -0.781) 1.525 4.821 ( 5.445 3.143 -1.032) 6.371 5.855 ( -6.808 -3.930 0.163) 7.863 6.034 ( -0.551 -0.318 0.608) 0.880 6.577 ( 6.368 3.676 -1.159) 7.444 7.459 ( -3.261 -1.883 1.168) 3.942======================= Grid point 330 (62/102) =======================q-point: ( 0.30 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.502 ( 2.189 1.264 4.387) 5.063 0.516 ( 3.348 1.933 5.389) 6.632 0.797 ( 1.567 0.905 -4.675) 5.012 1.243 ( -1.584 -0.915 -0.144) 1.835 1.298 ( -1.345 -0.776 -0.163) 1.561 1.324 ( -0.629 -0.363 -0.385) 0.822 1.408 ( -2.568 -1.483 3.355) 4.477 1.607 ( -2.206 -1.274 -0.165) 2.553 1.631 ( -5.951 -3.436 -0.700) 6.908 2.006 ( -0.114 -0.066 0.967) 0.976 2.126 ( -1.505 -0.869 0.411) 1.786 2.164 ( -4.824 -2.785 -0.517) 5.595 4.713 ( 1.542 0.890 -1.025) 2.054 4.954 ( 6.513 3.760 -0.636) 7.547 5.694 ( -7.570 -4.371 0.414) 8.751 6.019 ( -0.763 -0.441 0.816) 1.201 6.722 ( 6.541 3.777 -1.310) 7.666 7.378 ( -3.929 -2.268 0.818) 4.610======================= Grid point 331 (63/102) =======================q-point: ( 0.40 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 251Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.580 ( 4.268 2.464 0.598) 4.964 0.626 ( 5.449 3.146 0.856) 6.350 0.893 ( 7.247 4.184 -1.294) 8.467 1.215 ( -0.823 -0.475 -0.052) 0.951 1.269 ( -1.152 -0.665 -0.146) 1.339 1.306 ( -2.006 -1.158 0.158) 2.321 1.376 ( 0.668 0.385 1.777) 1.937 1.502 ( -5.720 -3.302 0.089) 6.606 1.571 ( -1.001 -0.578 -0.498) 1.258 1.991 ( -1.089 -0.629 -0.515) 1.359 2.042 ( -5.762 -3.327 -2.070) 6.969 2.080 ( -2.446 -1.412 1.964) 3.440 4.745 ( 1.296 0.749 -1.297) 1.980 5.102 ( 6.491 3.748 -0.343) 7.503 5.530 ( -6.889 -3.977 0.714) 7.987 6.002 ( -0.679 -0.392 1.050) 1.311 6.854 ( 5.012 2.894 -1.199) 5.911 7.293 ( -3.488 -2.014 0.311) 4.040======================= Grid point 332 (64/102) =======================q-point: (-0.50 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.667 ( 3.189 1.841 -1.816) 4.105 0.724 ( 3.105 1.793 -1.641) 3.943 1.063 ( 4.884 2.820 1.117) 5.749 1.206 ( -0.077 -0.045 0.016) 0.091 1.242 ( -2.036 -1.176 1.360) 2.716 1.258 ( 0.339 0.196 -0.220) 0.449 1.380 ( -4.748 -2.741 0.402) 5.497 1.446 ( 5.098 2.943 -0.449) 5.904 1.566 ( 0.616 0.356 -1.009) 1.234 1.911 ( -4.016 -2.319 -3.674) 5.916 1.997 ( 0.617 0.356 0.189) 0.737 2.026 ( -2.325 -1.342 3.483) 4.397 4.766 ( 0.497 0.287 -1.505) 1.611 5.189 ( -0.861 -0.497 -0.534) 1.129 5.440 ( 0.895 0.516 1.061) 1.481 5.991 ( -0.300 -0.173 1.224) 1.272 6.917 ( 0.097 0.056 -1.044) 1.050 7.248 ( 0.048 0.028 -0.022) 0.059======================= Grid point 334 (65/102) =======================q-point: (-0.40 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 251Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.715 ( 1.277 0.737 -2.257) 2.696 0.737 ( -3.407 -1.967 -0.902) 4.037 0.992 ( -6.938 -4.006 -3.532) 8.756 1.212 ( 0.720 0.416 0.033) 0.832 1.282 ( 1.573 0.908 -0.403) 1.860 1.299 ( 4.142 2.392 4.026) 6.252 1.309 ( -1.194 -0.689 0.297) 1.410 1.585 ( 6.143 3.547 -1.145) 7.186 1.600 ( 2.427 1.401 -1.896) 3.384 1.888 ( 2.504 1.446 -0.781) 2.996 1.981 ( -1.653 -0.954 4.645) 5.022 2.034 ( 2.612 1.508 -0.224) 3.025 4.766 ( -0.472 -0.272 -1.575) 1.667 5.079 ( -6.992 -4.037 -0.328) 8.080 5.553 ( 7.258 4.190 0.591) 8.401 5.990 ( 0.209 0.121 1.260) 1.282 6.858 ( -4.857 -2.804 -1.193) 5.733 7.294 ( 3.546 2.047 0.200) 4.100======================= Grid point 335 (66/102) =======================q-point: (-0.30 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.541 ( -11.995 -6.925 -0.227) 13.852 0.731 ( 0.313 0.181 -0.943) 1.010 0.897 ( -2.313 -1.335 -2.713) 3.807 1.239 ( 1.575 0.910 -0.017) 1.819 1.310 ( 1.140 0.658 0.561) 1.431 1.316 ( 1.362 0.786 -0.452) 1.636 1.384 ( 3.594 2.075 3.834) 5.650 1.669 ( 3.674 2.121 -2.942) 5.163 1.682 ( 2.955 1.706 -1.525) 3.737 1.953 ( -0.957 -0.553 5.036) 5.155 1.999 ( 5.861 3.384 1.138) 6.863 2.110 ( 4.387 2.533 0.083) 5.066 4.747 ( -1.190 -0.687 -1.476) 2.017 4.922 ( -6.857 -3.959 -0.350) 7.926 5.720 ( 7.519 4.341 0.135) 8.683 5.999 ( 0.610 0.352 1.135) 1.336 6.728 ( -6.515 -3.761 -1.360) 7.645 7.380 ( 3.913 2.259 0.702) 4.572======================= Grid point 336 (67/102) =======================q-point: (-0.20 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 251Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.348 ( -2.088 -1.205 6.315) 6.759 0.732 ( -0.286 -0.165 1.487) 1.523 0.848 ( -2.422 -1.398 0.602) 2.861 1.275 ( 1.574 0.909 -0.100) 1.820 1.338 ( 1.143 0.660 -0.300) 1.354 1.341 ( 0.959 0.554 -0.355) 1.163 1.472 ( 4.445 2.566 4.161) 6.608 1.733 ( 1.731 0.999 -0.751) 2.135 1.750 ( 3.279 1.893 -2.982) 4.820 1.941 ( 0.044 0.025 3.840) 3.840 2.088 ( 1.989 1.149 -0.726) 2.409 2.224 ( 5.261 3.037 1.560) 6.272 4.717 ( -1.424 -0.822 -1.236) 2.057 4.786 ( -5.252 -3.032 -0.515) 6.086 5.877 ( 6.464 3.732 -0.161) 7.466 6.015 ( 0.749 0.432 0.905) 1.252 6.581 ( -6.510 -3.759 -1.224) 7.616 7.460 ( 3.205 1.850 1.101) 3.861======================= Grid point 337 (68/102) =======================q-point: (-0.10 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.469 ( 9.884 5.706 10.214) 15.316 0.713 ( -1.561 -0.901 4.250) 4.617 0.786 ( -3.223 -1.861 4.036) 5.490 1.302 ( 0.820 0.473 -0.189) 0.965 1.356 ( 0.496 0.286 -0.283) 0.638 1.358 ( 0.558 0.322 -0.206) 0.677 1.572 ( 4.208 2.429 2.996) 5.708 1.757 ( 0.514 0.297 0.017) 0.593 1.794 ( 0.375 0.216 -0.434) 0.613 1.968 ( 2.536 1.464 -0.030) 2.929 2.094 ( -1.240 -0.716 -1.934) 2.406 2.319 ( 3.143 1.815 1.700) 4.007 4.688 ( -1.167 -0.674 -0.940) 1.644 4.696 ( -2.841 -1.640 -0.671) 3.349 5.996 ( 4.036 2.330 0.016) 4.660 6.030 ( 0.611 0.353 0.667) 0.970 6.455 ( -4.547 -2.625 -0.944) 5.335 7.518 ( 1.937 1.118 1.147) 2.514======================= Grid point 339 (69/102) =======================q-point: ( 0.10 0.10 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.394 ( 2.197 -6.219 8.939) 11.109 0.674 ( -5.938 3.686 6.037) 9.235 0.808 ( -1.020 0.822 -1.357) 1.886 1.286 ( -0.656 -1.360 -0.168) 1.519 1.335 ( -1.052 -1.154 -0.209) 1.576 1.353 ( -0.319 -0.649 -0.467) 0.861 1.501 ( -2.398 -4.558 3.859) 6.435 1.701 ( -3.411 -1.241 0.022) 3.630 1.791 ( -1.611 -3.517 -3.154) 4.991 1.953 ( 1.617 -0.079 3.071) 3.472 2.118 ( 1.566 -0.727 -1.256) 2.135 2.264 ( -1.526 -4.629 1.569) 5.121 4.690 ( -0.447 2.044 -0.875) 2.268 4.776 ( 3.957 4.005 -0.893) 5.700 5.904 ( -4.287 -5.705 0.006) 7.136 6.028 ( 0.296 -1.054 0.669) 1.283 6.542 ( 3.408 6.257 -1.110) 7.211 7.478 ( -1.750 -2.937 1.179) 3.616======================= Grid point 340 (70/102) =======================q-point: ( 0.20 0.10 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.445 ( 4.953 4.002 3.846) 7.439 0.611 ( -6.159 5.211 6.603) 10.425 0.788 ( -0.499 -0.514 -4.858) 4.911 1.258 ( -1.093 -1.062 -0.142) 1.531 1.304 ( -1.046 -1.577 -0.177) 1.901 1.337 ( -0.866 -0.385 -0.225) 0.974 1.426 ( -2.046 -2.919 3.591) 5.059 1.636 ( -2.845 -1.389 -0.250) 3.176 1.692 ( -5.035 -3.579 -1.504) 6.358 1.985 ( 1.746 -1.156 1.945) 2.858 2.117 ( 0.163 -2.764 0.057) 2.769 2.187 ( -2.311 -4.769 0.165) 5.302 4.712 ( 0.454 2.207 -1.058) 2.489 4.895 ( 5.317 4.553 -0.667) 7.032 5.760 ( -6.053 -5.921 0.275) 8.472 6.018 ( -0.165 -1.167 0.774) 1.410 6.673 ( 4.928 6.091 -1.302) 7.943 7.408 ( -2.896 -3.329 0.950) 4.513======================= Grid point 341 (71/102) =======================q-point: ( 0.30 0.10 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.588 ( -0.007 3.964 4.611) 6.081 0.602 ( 3.026 9.395 -0.241) 9.873 0.815 ( 4.480 0.732 -3.128) 5.513 1.233 ( -1.212 -0.095 -0.018) 1.216 1.273 ( -0.804 -1.563 -0.083) 1.760 1.326 ( -0.579 0.384 -0.360) 0.783 1.377 ( -1.085 -1.407 2.663) 3.201 1.568 ( -5.033 -2.647 -0.384) 5.700 1.589 ( -2.433 -0.926 -0.210) 2.612 1.982 ( 0.499 -2.728 1.061) 2.970 2.057 ( -2.909 -5.816 0.147) 6.505 2.108 ( -2.189 -2.845 -1.289) 3.814 4.743 ( 0.688 2.092 -1.305) 2.560 5.035 ( 6.167 4.677 -0.264) 7.745 5.598 ( -6.555 -5.541 0.591) 8.603 6.002 ( -0.308 -1.163 0.949) 1.532 6.811 ( 4.802 5.385 -1.266) 7.325 7.323 ( -3.276 -3.483 0.494) 4.807======================= Grid point 342 (72/102) =======================q-point: ( 0.40 0.10 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.632 ( 2.086 2.728 1.388) 3.704 0.723 ( 1.444 5.405 -2.297) 6.048 0.953 ( 8.967 1.533 0.890) 9.140 1.221 ( -0.319 0.692 0.268) 0.807 1.253 ( -0.500 -0.228 0.055) 0.552 1.289 ( -3.294 -0.562 0.402) 3.365 1.399 ( 2.708 1.758 0.629) 3.290 1.459 ( -5.359 -0.570 -0.044) 5.390 1.563 ( -0.247 -0.278 -0.692) 0.786 1.927 ( -2.950 -7.623 -0.909) 8.225 1.973 ( 0.166 -1.188 -0.699) 1.389 2.054 ( -1.782 -1.829 0.348) 2.577 4.769 ( 0.223 1.614 -1.533) 2.237 5.171 ( 4.202 3.233 -0.199) 5.306 5.454 ( -4.094 -3.761 0.951) 5.640 5.988 ( -0.086 -0.956 1.121) 1.476 6.918 ( 2.004 3.726 -1.064) 4.362 7.247 ( -1.520 -2.745 0.033) 3.138======================= Grid point 343 (73/102) =======================q-point: (-0.50 0.10 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.692 ( 2.221 1.359 -1.310) 2.914 0.757 ( -0.668 0.345 -1.187) 1.404 1.025 ( -1.139 -5.162 -0.649) 5.326 1.216 ( -1.329 -0.181 0.703) 1.514 1.247 ( 1.865 1.384 0.818) 2.462 1.290 ( 1.471 3.002 0.249) 3.353 1.349 ( -4.401 -0.580 0.756) 4.503 1.521 ( 5.362 4.269 -0.685) 6.888 1.579 ( 1.898 1.091 -1.273) 2.533 1.841 ( 0.878 -4.447 -0.557) 4.567 1.985 ( 1.638 -0.319 0.439) 1.725 2.021 ( -0.460 -0.097 0.707) 0.849 4.778 ( -0.636 0.839 -1.658) 1.964 5.158 ( -5.806 -2.218 -0.201) 6.218 5.468 ( 6.217 1.838 0.903) 6.546 5.983 ( 0.355 -0.524 1.209) 1.364 6.920 ( -4.063 0.161 -1.048) 4.199 7.247 ( 3.216 -0.039 -0.026) 3.217======================= Grid point 344 (74/102) =======================q-point: (-0.40 0.10 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.671 ( -8.474 -4.019 -0.270) 9.382 0.727 ( 0.259 0.447 -1.413) 1.504 0.894 ( -3.183 -6.295 -3.150) 7.725 1.225 ( 1.104 0.873 0.243) 1.429 1.285 ( 1.451 -0.361 -0.353) 1.536 1.312 ( 0.163 0.988 1.530) 1.828 1.351 ( 2.491 2.127 2.130) 3.907 1.612 ( 3.625 0.459 -1.768) 4.059 1.649 ( 3.443 1.480 -1.705) 4.118 1.889 ( 5.904 0.241 2.943) 6.601 1.999 ( 0.351 2.234 1.982) 3.007 2.063 ( 3.727 1.602 -0.693) 4.116 4.764 ( -1.415 -0.089 -1.609) 2.145 5.014 ( -7.677 -2.412 -0.166) 8.049 5.617 ( 8.390 2.261 0.452) 8.701 5.990 ( 0.752 0.029 1.151) 1.375 6.815 ( -6.928 -1.584 -1.275) 7.221 7.324 ( 4.693 1.042 0.401) 4.824======================= Grid point 345 (75/102) =======================q-point: (-0.30 0.10 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.444 ( -10.723 -2.612 1.615) 11.154 0.721 ( -0.253 -2.096 1.813) 2.783 0.831 ( 0.574 -4.561 -2.331) 5.154 1.255 ( 1.554 0.650 -0.059) 1.686 1.308 ( 1.907 -0.283 -0.136) 1.932 1.337 ( 0.952 0.667 -0.088) 1.166 1.417 ( 3.866 1.203 3.817) 5.564 1.669 ( 3.409 -1.288 -1.173) 3.828 1.716 ( 4.150 0.442 -2.374) 4.802 1.947 ( 0.363 1.091 3.769) 3.940 2.071 ( 3.047 3.290 0.488) 4.511 2.158 ( 5.414 2.292 0.467) 5.898 4.732 ( -1.767 -1.061 -1.333) 2.454 4.875 ( -7.010 -0.648 -0.434) 7.053 5.773 ( 8.280 1.037 0.107) 8.346 6.007 ( 0.898 0.543 0.949) 1.415 6.676 ( -7.704 -1.528 -1.336) 7.967 7.409 ( 4.327 0.738 0.895) 4.480======================= Grid point 350 (76/102) =======================q-point: ( 0.20 0.20 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 452Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.608 ( 3.075 9.505 0.645) 10.010 0.714 ( -2.082 5.880 2.901) 6.879 0.781 ( -1.815 0.581 -4.493) 4.881 1.239 ( -0.185 -1.129 0.240) 1.169 1.276 ( -1.135 -0.982 -0.269) 1.524 1.328 ( 0.334 -0.326 0.621) 0.777 1.376 ( -0.570 -2.146 2.172) 3.105 1.605 ( -2.553 -1.978 -1.129) 3.421 1.635 ( -3.841 -2.085 -0.567) 4.408 1.929 ( 0.523 -5.546 2.521) 6.115 2.039 ( -0.500 -4.079 0.751) 4.178 2.095 ( -0.881 -4.569 -1.656) 4.939 4.757 ( 0.450 2.245 -1.524) 2.751 4.997 ( 4.368 6.153 -0.096) 7.546 5.634 ( -4.805 -7.131 0.506) 8.614 5.994 ( -0.234 -1.206 0.976) 1.569 6.799 ( 3.766 6.773 -1.290) 7.856 7.334 ( -2.578 -4.360 0.520) 5.092======================= Grid point 351 (77/102) =======================q-point: ( 0.30 0.20 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.664 ( -1.266 4.032 3.356) 5.396 0.776 ( -1.222 4.644 -3.108) 5.720 0.833 ( 6.704 3.307 0.980) 7.539 1.225 ( -0.284 -0.815 0.575) 1.037 1.259 ( -0.092 0.436 -0.171) 0.477 1.331 ( -1.679 -0.072 -0.122) 1.685 1.375 ( 2.122 1.593 1.136) 2.887 1.536 ( -3.911 -0.454 -0.188) 3.942 1.575 ( -1.893 -0.546 -0.385) 2.007 1.861 ( -0.030 -9.126 2.024) 9.348 1.982 ( -2.149 -1.953 -1.606) 3.318 2.043 ( -0.472 -3.830 -2.106) 4.396 4.785 ( 0.287 2.027 -1.745) 2.690 5.132 ( 4.891 5.365 0.276) 7.265 5.486 ( -4.981 -6.078 0.837) 7.903 5.979 ( -0.149 -1.146 1.036) 1.552 6.921 ( 3.271 5.935 -1.081) 6.862 7.246 ( -2.581 -4.484 0.065) 5.174======================= Grid point 352 (78/102) =======================q-point: ( 0.40 0.20 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 452Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.693 ( 0.240 3.673 1.386) 3.933 0.778 ( -1.524 0.107 -1.071) 1.866 0.947 ( 4.720 -1.988 1.965) 5.485 1.218 ( 0.159 -0.451 0.341) 0.587 1.283 ( -3.085 1.071 0.161) 3.269 1.292 ( 1.177 2.213 -0.040) 2.507 1.411 ( -1.776 -0.130 0.424) 1.830 1.512 ( 0.396 5.184 -0.188) 5.202 1.559 ( 0.649 -0.255 -0.502) 0.859 1.773 ( 0.503 -7.646 0.479) 7.677 1.957 ( 0.747 -0.299 -1.782) 1.955 2.010 ( 0.372 -2.500 -1.633) 3.009 4.800 ( -0.523 1.330 -1.892) 2.371 5.219 ( -1.589 1.738 0.287) 2.373 5.395 ( 1.904 -2.280 1.094) 3.166 5.971 ( 0.305 -0.769 1.095) 1.372 6.990 ( -1.980 3.502 -0.884) 4.119 7.191 ( 1.697 -2.902 -0.236) 3.370======================= Grid point 354 (79/102) =======================q-point: (-0.50 0.20 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.721 ( -1.657 -1.162 0.776) 2.168 0.740 ( -0.868 1.419 -0.526) 1.744 0.907 ( -4.777 -6.712 -0.849) 8.282 1.218 ( 0.358 0.396 0.783) 0.948 1.261 ( 0.533 0.200 -0.040) 0.571 1.335 ( 0.529 0.992 -0.300) 1.163 1.354 ( -2.812 1.122 1.439) 3.352 1.567 ( 2.102 0.153 -0.988) 2.328 1.601 ( 2.768 -0.121 -0.657) 2.847 1.793 ( 6.441 1.037 2.091) 6.851 1.990 ( 2.081 0.324 -0.327) 2.131 2.019 ( 2.749 0.350 -1.993) 3.414 4.791 ( -1.507 0.252 -1.840) 2.392 5.124 ( -7.364 -0.862 0.283) 7.420 5.494 ( 7.991 0.588 0.815) 8.054 5.976 ( 0.849 -0.150 1.090) 1.390 6.922 ( -6.707 0.045 -1.071) 6.792 7.246 ( 5.205 -0.052 0.028) 5.205======================= Grid point 362 (80/102) =======================q-point: ( 0.30 0.30 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.738 ( -0.443 3.180 1.335) 3.478 0.775 ( 1.997 -1.322 -0.139) 2.399 0.900 ( -1.224 0.758 2.940) 3.274 1.214 ( -0.138 -0.295 -0.023) 0.327 1.290 ( 1.660 2.446 0.047) 2.957 1.326 ( -0.713 -0.691 -0.001) 0.993 1.413 ( 1.238 1.423 0.305) 1.910 1.548 ( -0.702 0.335 0.341) 0.850 1.579 ( 0.123 2.098 -0.346) 2.130 1.694 ( -1.861 -6.861 0.876) 7.162 1.960 ( -0.789 -0.554 -2.211) 2.412 1.979 ( -0.626 -2.155 -3.033) 3.773 4.813 ( 0.381 0.781 -2.075) 2.250 5.238 ( 3.371 5.465 0.746) 6.464 5.370 ( -3.533 -5.746 0.991) 6.818 5.963 ( -0.217 -0.442 1.049) 1.159 7.032 ( 3.039 5.285 -0.784) 6.147 7.155 ( -2.758 -4.768 -0.358) 5.520======================= Grid point 436 (81/102) =======================q-point: ( 0.00 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.754 ( 0.000 -0.000 2.321) 2.321 0.754 ( 0.000 -0.000 2.321) 2.321 0.830 ( 0.000 0.000 2.690) 2.690 1.308 ( 0.000 0.000 -0.089) 0.089 1.363 ( 0.000 0.000 0.044) 0.044 1.363 ( 0.000 0.000 0.044) 0.044 1.654 ( 0.000 0.000 0.692) 0.692 1.788 ( 0.000 -0.000 0.360) 0.360 1.788 ( 0.000 0.000 0.360) 0.360 2.003 ( 0.000 0.000 -1.026) 1.026 2.003 ( 0.000 0.000 -1.026) 1.026 2.378 ( 0.000 0.000 0.637) 0.637 4.658 ( 0.000 0.000 -0.248) 0.248 4.658 ( -0.000 -0.000 -0.248) 0.248 6.048 ( 0.000 0.000 0.188) 0.188 6.048 ( 0.000 0.000 0.188) 0.188 6.384 ( 0.000 0.000 -0.483) 0.483 7.557 ( 0.000 0.000 0.441) 0.441======================= Grid point 437 (82/102) =======================q-point: ( 0.10 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.706 ( -2.969 -1.714 4.458) 5.623 0.748 ( -1.083 -0.626 3.552) 3.766 0.775 ( -4.988 -2.880 -1.269) 5.898 1.300 ( -0.732 -0.422 -0.087) 0.849 1.351 ( -0.911 -0.526 0.169) 1.065 1.356 ( -0.673 -0.389 -0.227) 0.810 1.615 ( -3.215 -1.856 0.974) 3.838 1.740 ( -2.916 -1.683 1.000) 3.512 1.787 ( -1.460 -0.843 -1.544) 2.286 1.999 ( 1.291 0.745 2.248) 2.698 2.056 ( 2.500 1.443 -2.826) 4.039 2.349 ( -2.558 -1.477 0.630) 3.020 4.660 ( 0.451 0.261 0.143) 0.541 4.699 ( 3.363 1.942 -0.727) 3.951 5.990 ( -4.671 -2.697 0.269) 5.400 6.047 ( -0.202 -0.117 0.000) 0.233 6.438 ( 4.442 2.565 -0.405) 5.146 7.535 ( -1.895 -1.094 0.461) 2.237======================= Grid point 438 (83/102) =======================q-point: ( 0.20 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 251Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.638 ( -2.765 -1.596 5.426) 6.295 0.644 ( -5.158 -2.978 -1.665) 6.185 0.727 ( -0.759 -0.438 2.194) 2.362 1.275 ( -1.463 -0.845 -0.104) 1.693 1.327 ( -1.172 -0.677 0.219) 1.371 1.336 ( -1.047 -0.604 -0.326) 1.252 1.533 ( -3.792 -2.189 1.285) 4.563 1.671 ( -3.124 -1.804 0.677) 3.671 1.727 ( -3.735 -2.156 -0.761) 4.379 2.029 ( 0.778 0.449 1.942) 2.139 2.099 ( 1.257 0.726 -2.817) 3.169 2.269 ( -4.620 -2.667 0.057) 5.335 4.678 ( 1.055 0.609 0.315) 1.258 4.799 ( 5.531 3.193 -0.971) 6.460 5.861 ( -6.647 -3.837 0.387) 7.685 6.039 ( -0.469 -0.271 -0.072) 0.546 6.560 ( 6.242 3.604 -0.378) 7.217 7.476 ( -3.383 -1.953 0.448) 3.933======================= Grid point 439 (84/102) =======================q-point: ( 0.30 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.598 ( -0.611 -0.353 4.516) 4.571 0.610 ( 2.343 1.353 1.072) 2.910 0.735 ( 2.325 1.342 0.895) 2.829 1.240 ( -1.529 -0.883 -0.097) 1.768 1.299 ( -1.344 -0.776 0.227) 1.569 1.316 ( -0.629 -0.363 -0.318) 0.793 1.456 ( -3.157 -1.823 1.062) 3.797 1.608 ( -2.509 -1.449 0.293) 2.912 1.631 ( -4.794 -2.768 0.546) 5.563 2.021 ( -1.532 -0.885 0.395) 1.813 2.110 ( -0.184 -0.106 -1.913) 1.925 2.146 ( -6.415 -3.704 -1.156) 7.497 4.704 ( 1.293 0.747 0.210) 1.508 4.937 ( 6.804 3.928 -0.876) 7.905 5.705 ( -7.343 -4.240 0.577) 8.499 6.027 ( -0.578 -0.334 0.001) 0.667 6.703 ( 6.533 3.772 -0.390) 7.554 7.390 ( -4.240 -2.448 0.326) 4.906======================= Grid point 440 (85/102) =======================q-point: ( 0.40 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 251Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.608 ( 1.205 0.696 1.995) 2.433 0.669 ( 1.972 1.138 2.698) 3.530 0.886 ( 10.757 6.211 0.652) 12.439 1.214 ( -0.752 -0.434 -0.047) 0.870 1.269 ( -1.233 -0.712 0.138) 1.431 1.305 ( -0.889 -0.513 -0.098) 1.031 1.399 ( -1.414 -0.817 0.121) 1.638 1.518 ( -5.473 -3.160 1.335) 6.460 1.565 ( -1.309 -0.755 -0.031) 1.511 1.948 ( -5.550 -3.204 -2.899) 7.034 2.026 ( -2.917 -1.684 0.104) 3.370 2.096 ( -0.891 -0.515 -0.455) 1.125 4.730 ( 0.974 0.562 -0.115) 1.130 5.090 ( 6.557 3.785 -0.709) 7.604 5.546 ( -6.663 -3.847 0.708) 7.726 6.016 ( -0.452 -0.261 0.199) 0.559 6.836 ( 5.112 2.951 -0.380) 5.915 7.298 ( -3.822 -2.206 0.134) 4.415======================= Grid point 441 (86/102) =======================q-point: (-0.50 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.638 ( 1.236 0.714 -0.784) 1.629 0.706 ( 1.387 0.801 -0.296) 1.628 1.086 ( 1.994 1.151 0.752) 2.422 1.206 ( -0.026 -0.015 0.009) 0.031 1.255 ( 0.131 0.076 -0.076) 0.170 1.260 ( -0.533 -0.308 0.370) 0.718 1.398 ( -3.953 -2.282 1.159) 4.709 1.432 ( 3.962 2.288 -0.917) 4.666 1.552 ( 0.148 0.085 -0.338) 0.378 1.849 ( -1.733 -1.000 -1.720) 2.638 2.001 ( 0.185 0.107 0.113) 0.241 2.076 ( -0.825 -0.476 1.247) 1.569 4.744 ( 0.213 0.123 -0.536) 0.590 5.178 ( -0.423 -0.244 -0.322) 0.585 5.457 ( 0.417 0.241 0.416) 0.637 6.009 ( -0.122 -0.070 0.451) 0.472 6.901 ( 0.055 0.032 -0.413) 0.418 7.248 ( 0.004 0.002 0.013) 0.014======================= Grid point 443 (87/102) =======================q-point: (-0.40 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 251Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.660 ( 0.871 0.503 -2.762) 2.940 0.716 ( -1.584 -0.914 -1.449) 2.333 0.922 ( -10.295 -5.944 -2.754) 12.202 1.213 ( 0.718 0.415 0.045) 0.831 1.274 ( 1.407 0.812 -0.323) 1.656 1.304 ( 0.559 0.322 -0.034) 0.646 1.376 ( 2.493 1.439 2.422) 3.762 1.553 ( 5.421 3.130 -1.809) 6.516 1.572 ( 1.673 0.966 -0.771) 2.080 1.896 ( 5.484 3.166 1.639) 6.541 2.030 ( 2.459 1.420 -0.189) 2.845 2.061 ( -0.571 -0.330 2.824) 2.900 4.739 ( -0.618 -0.357 -0.908) 1.155 5.078 ( -6.783 -3.916 0.280) 7.837 5.557 ( 6.818 3.936 -0.234) 7.876 6.011 ( 0.259 0.149 0.652) 0.717 6.838 ( -5.043 -2.912 -0.557) 5.850 7.298 ( 3.838 2.216 0.098) 4.433======================= Grid point 444 (88/102) =======================q-point: (-0.30 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.570 ( -8.343 -4.817 2.557) 9.967 0.684 ( 1.402 0.810 -3.362) 3.731 0.817 ( -0.530 -0.306 -4.648) 4.688 1.239 ( 1.526 0.881 0.039) 1.762 1.306 ( 1.376 0.795 -0.427) 1.646 1.312 ( 0.701 0.405 0.058) 0.812 1.448 ( 3.577 2.065 1.808) 4.509 1.624 ( 2.955 1.706 -1.369) 3.677 1.651 ( 3.733 2.155 -1.329) 4.510 2.019 ( 3.924 2.266 0.602) 4.571 2.048 ( -0.729 -0.421 3.871) 3.961 2.121 ( 6.006 3.468 0.968) 7.003 4.719 ( -1.139 -0.658 -1.101) 1.716 4.923 ( -6.894 -3.980 0.416) 7.971 5.716 ( 7.286 4.206 -0.437) 8.424 6.019 ( 0.511 0.295 0.719) 0.931 6.706 ( -6.533 -3.772 -0.641) 7.571 7.391 ( 4.240 2.448 0.272) 4.903======================= Grid point 445 (89/102) =======================q-point: (-0.20 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 251Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.508 ( 3.567 2.060 7.957) 8.960 0.721 ( 1.879 1.085 -2.373) 3.215 0.818 ( 0.188 0.108 -3.367) 3.374 1.274 ( 1.499 0.866 -0.006) 1.731 1.334 ( 1.048 0.605 -0.090) 1.214 1.334 ( 1.102 0.636 -0.372) 1.325 1.532 ( 3.928 2.268 1.455) 4.763 1.697 ( 3.487 2.013 -1.868) 4.439 1.722 ( 2.610 1.507 -0.230) 3.022 2.026 ( -1.278 -0.738 3.959) 4.225 2.065 ( 0.517 0.298 -1.411) 1.532 2.256 ( 5.384 3.109 1.261) 6.344 4.693 ( -1.179 -0.681 -1.030) 1.707 4.785 ( -5.422 -3.131 0.350) 6.271 5.870 ( 6.484 3.744 -0.413) 7.499 6.032 ( 0.548 0.316 0.630) 0.893 6.562 ( -6.307 -3.641 -0.563) 7.304 7.476 ( 3.370 1.946 0.414) 3.914======================= Grid point 446 (90/102) =======================q-point: (-0.10 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.656 ( 7.333 4.234 7.250) 11.147 0.756 ( 0.944 0.545 -0.214) 1.111 0.822 ( 0.175 0.101 -0.683) 0.712 1.300 ( 0.757 0.437 -0.067) 0.877 1.353 ( 0.693 0.400 0.027) 0.801 1.355 ( 0.750 0.433 -0.183) 0.886 1.615 ( 3.233 1.867 1.021) 3.871 1.764 ( 1.263 0.729 0.641) 1.593 1.768 ( 2.534 1.463 -1.568) 3.320 1.997 ( -0.974 -0.562 2.454) 2.700 2.049 ( -1.792 -1.035 -2.358) 3.138 2.347 ( 2.811 1.623 0.803) 3.343 4.670 ( -0.819 -0.473 -0.703) 1.178 4.690 ( -3.001 -1.733 0.120) 3.468 5.994 ( 4.468 2.580 -0.163) 5.162 6.042 ( 0.390 0.225 0.426) 0.620 6.439 ( -4.501 -2.599 -0.453) 5.217 7.535 ( 1.888 1.090 0.455) 2.227======================= Grid point 448 (91/102) =======================q-point: ( 0.10 0.10 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.572 ( 0.074 -7.820 7.239) 10.657 0.728 ( -1.813 -1.956 -3.250) 4.204 0.776 ( -4.495 1.172 0.956) 4.742 1.283 ( -0.700 -1.287 -0.063) 1.466 1.333 ( -0.919 -1.275 0.037) 1.572 1.345 ( -0.414 -0.695 -0.286) 0.858 1.555 ( -2.215 -3.920 1.294) 4.685 1.703 ( -2.817 -2.472 0.114) 3.749 1.744 ( -1.228 -3.006 -1.200) 3.461 2.016 ( 0.772 0.708 2.769) 2.960 2.080 ( 1.566 0.642 -2.157) 2.742 2.291 ( -2.187 -4.617 0.726) 5.160 4.679 ( 0.079 1.422 -0.242) 1.444 4.761 ( 3.364 4.562 -0.413) 5.683 5.904 ( -3.859 -5.964 0.006) 7.103 6.038 ( -0.023 -0.698 0.239) 0.738 6.525 ( 3.399 6.040 -0.450) 6.945 7.495 ( -1.765 -3.035 0.448) 3.539======================= Grid point 449 (92/102) =======================q-point: ( 0.20 0.10 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.542 ( 2.453 -1.100 3.957) 4.784 0.674 ( -2.656 1.074 -3.540) 4.554 0.735 ( -1.683 1.169 3.648) 4.184 1.256 ( -1.129 -0.972 -0.083) 1.492 1.303 ( -0.982 -1.643 0.061) 1.915 1.330 ( -0.768 -0.120 -0.199) 0.802 1.480 ( -2.538 -3.217 1.288) 4.295 1.634 ( -2.675 -2.250 0.100) 3.497 1.676 ( -3.422 -2.756 -0.130) 4.395 2.021 ( -0.043 -1.280 1.341) 1.855 2.097 ( 0.637 -1.171 -1.763) 2.210 2.188 ( -4.192 -5.830 -0.209) 7.184 4.700 ( 0.648 1.621 -0.033) 1.746 4.880 ( 5.191 5.192 -0.627) 7.368 5.766 ( -5.653 -5.939 0.305) 8.205 6.028 ( -0.250 -0.881 0.112) 0.923 6.654 ( 4.943 5.982 -0.443) 7.773 7.422 ( -3.067 -3.587 0.370) 4.734======================= Grid point 450 (93/102) =======================q-point: ( 0.30 0.10 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.617 ( 2.092 4.363 1.748) 5.145 0.674 ( -0.700 3.132 2.513) 4.076 0.779 ( 6.711 3.216 0.336) 7.450 1.231 ( -1.203 0.037 -0.115) 1.209 1.273 ( -0.675 -1.516 0.155) 1.667 1.320 ( -0.691 0.480 -0.203) 0.865 1.415 ( -1.921 -2.183 0.728) 2.998 1.569 ( -3.210 -2.342 0.379) 3.991 1.592 ( -3.398 -1.248 0.590) 3.667 1.990 ( -2.229 -2.210 -0.768) 3.232 2.046 ( -4.608 -6.724 -0.597) 8.173 2.083 ( 0.200 -2.733 -1.249) 3.011 4.727 ( 0.672 1.556 -0.140) 1.701 5.026 ( 6.109 5.222 -0.566) 8.057 5.611 ( -6.250 -5.475 0.550) 8.327 6.014 ( -0.212 -0.964 0.168) 1.001 6.793 ( 4.898 5.434 -0.411) 7.327 7.330 ( -3.550 -3.792 0.204) 5.198======================= Grid point 451 (94/102) =======================q-point: ( 0.40 0.10 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.660 ( -1.195 3.988 0.618) 4.209 0.701 ( 0.901 2.268 0.696) 2.538 0.978 ( 9.956 2.479 1.427) 10.359 1.224 ( -0.007 1.341 0.022) 1.342 1.254 ( -0.492 -0.469 0.050) 0.682 1.295 ( -3.013 -0.656 0.137) 3.087 1.403 ( 1.855 1.621 -0.444) 2.503 1.471 ( -5.874 -1.202 1.176) 6.110 1.554 ( -0.698 -0.413 -0.127) 0.821 1.873 ( -4.324 -4.694 -2.826) 6.980 1.981 ( 0.577 -2.685 0.612) 2.813 2.060 ( 0.567 -3.180 -0.077) 3.231 4.748 ( 0.121 1.171 -0.442) 1.258 5.163 ( 3.943 3.660 -0.447) 5.398 5.472 ( -3.920 -3.721 0.629) 5.441 6.004 ( 0.086 -0.856 0.344) 0.927 6.902 ( 2.069 3.828 -0.377) 4.368 7.247 ( -1.698 -2.975 0.027) 3.426======================= Grid point 452 (95/102) =======================q-point: (-0.50 0.10 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.669 ( -1.008 2.129 -0.724) 2.464 0.730 ( -0.057 1.484 -1.429) 2.061 1.007 ( -5.464 -6.652 -1.147) 8.685 1.223 ( -1.559 0.413 0.129) 1.617 1.255 ( 1.335 0.365 0.022) 1.384 1.295 ( 2.138 2.542 0.118) 3.323 1.379 ( -2.685 -0.080 1.687) 3.172 1.500 ( 4.566 4.184 -1.303) 6.329 1.559 ( 1.146 0.835 -0.600) 1.539 1.834 ( 3.443 -0.508 0.603) 3.532 1.990 ( 2.529 -0.973 -0.147) 2.713 2.046 ( 1.039 -2.501 1.227) 2.973 4.752 ( -0.702 0.570 -0.773) 1.190 5.156 ( -5.606 -1.688 0.118) 5.856 5.478 ( 5.624 1.627 0.072) 5.855 6.002 ( 0.488 -0.552 0.533) 0.910 6.903 ( -4.262 0.142 -0.454) 4.289 7.248 ( 3.437 -0.015 0.015) 3.437======================= Grid point 453 (96/102) =======================q-point: (-0.40 0.10 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.662 ( -3.684 -1.180 -1.712) 4.230 0.691 ( -4.354 -0.939 -0.651) 4.502 0.827 ( -3.819 -3.640 -3.233) 6.188 1.229 ( 0.709 0.995 0.132) 1.229 1.278 ( 1.555 -0.276 -0.304) 1.608 1.318 ( -0.100 0.941 -0.038) 0.947 1.404 ( 3.308 1.173 1.806) 3.947 1.583 ( 3.071 0.768 -0.991) 3.317 1.615 ( 3.176 2.152 -1.478) 4.111 1.948 ( 6.640 2.100 2.649) 7.451 2.042 ( 2.660 -0.021 1.110) 2.882 2.053 ( 3.471 0.090 0.502) 3.508 4.737 ( -1.361 -0.045 -0.950) 1.661 5.016 ( -7.796 -2.368 0.310) 8.154 5.619 ( 7.983 2.369 -0.223) 8.330 6.009 ( 0.772 -0.159 0.617) 1.001 6.795 ( -7.100 -1.586 -0.577) 7.298 7.331 ( 5.072 1.170 0.167) 5.208======================= Grid point 454 (97/102) =======================q-point: (-0.30 0.10 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.517 ( -4.100 -0.520 4.447) 6.071 0.693 ( 1.578 0.022 -3.639) 3.967 0.793 ( 0.666 -2.541 -1.651) 3.103 1.255 ( 1.439 0.571 0.017) 1.548 1.305 ( 1.916 -0.181 -0.127) 1.929 1.331 ( 0.524 0.605 -0.233) 0.833 1.477 ( 4.215 0.861 1.558) 4.575 1.644 ( 3.731 0.291 -0.932) 3.857 1.684 ( 3.394 0.811 -0.868) 3.595 2.017 ( 1.372 -0.551 2.411) 2.828 2.071 ( 0.782 1.624 0.008) 1.803 2.175 ( 7.187 1.926 0.914) 7.496 4.709 ( -1.554 -0.511 -0.800) 1.821 4.872 ( -7.249 -1.152 0.118) 7.341 5.772 ( 8.006 1.382 -0.221) 8.127 6.023 ( 0.805 0.181 0.521) 0.976 6.655 ( -7.642 -1.429 -0.574) 7.796 7.423 ( 4.641 0.839 0.342) 4.728======================= Grid point 459 (98/102) =======================q-point: ( 0.20 0.20 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 452Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.627 ( 3.461 8.624 1.193) 9.369 0.696 ( 1.594 1.264 -2.836) 3.490 0.767 ( -1.810 2.460 1.292) 3.316 1.242 ( -0.135 -0.564 0.062) 0.583 1.272 ( -1.011 -1.322 -0.112) 1.668 1.329 ( 0.036 0.009 -0.114) 0.120 1.418 ( -1.372 -2.976 1.179) 3.482 1.588 ( -1.785 -2.302 -0.424) 2.944 1.627 ( -2.332 -2.342 -0.197) 3.310 1.980 ( -0.557 -3.685 2.041) 4.249 2.051 ( -1.827 -4.510 0.320) 4.877 2.057 ( -2.867 -5.788 -1.685) 6.675 4.734 ( 0.639 1.717 -0.589) 1.924 4.995 ( 4.263 6.730 -0.064) 7.967 5.640 ( -4.380 -7.038 0.147) 8.291 6.009 ( -0.381 -0.990 0.370) 1.124 6.779 ( 3.879 6.841 -0.500) 7.880 7.342 ( -2.748 -4.740 0.211) 5.483======================= Grid point 460 (99/102) =======================q-point: ( 0.30 0.20 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.719 ( 0.293 3.360 0.944) 3.502 0.730 ( -1.158 3.849 -0.401) 4.039 0.858 ( 7.425 5.160 1.352) 9.142 1.231 ( -0.522 -0.663 0.056) 0.845 1.257 ( 0.083 0.388 -0.028) 0.398 1.329 ( -1.042 0.248 -0.053) 1.072 1.393 ( 0.715 0.536 0.362) 0.965 1.539 ( -2.680 -0.483 0.387) 2.750 1.572 ( -2.082 -0.853 0.186) 2.258 1.887 ( -4.128 -9.209 -0.484) 10.104 1.950 ( -1.084 -2.022 -0.328) 2.318 2.011 ( 0.208 -4.483 -1.003) 4.598 4.758 ( 0.345 1.511 -0.630) 1.672 5.134 ( 4.698 5.946 -0.087) 7.578 5.500 ( -4.677 -6.014 0.432) 7.631 5.994 ( -0.133 -1.030 0.355) 1.098 6.905 ( 3.406 6.112 -0.396) 7.008 7.247 ( -2.782 -4.836 0.037) 5.579======================= Grid point 461 (100/102) =======================q-point: ( 0.40 0.20 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 452Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.725 ( -1.771 2.817 1.527) 3.661 0.754 ( -0.787 2.294 -1.217) 2.714 0.977 ( 2.533 -1.844 0.748) 3.221 1.222 ( 0.543 -0.943 0.060) 1.089 1.286 ( -2.288 1.566 0.098) 2.774 1.292 ( 0.434 1.611 -0.031) 1.669 1.423 ( -0.840 -0.160 0.456) 0.969 1.510 ( -1.203 4.781 -0.070) 4.930 1.552 ( 0.162 0.358 -0.138) 0.417 1.770 ( 0.923 -5.600 -0.414) 5.691 1.938 ( 1.713 -1.482 -0.170) 2.271 1.985 ( 1.815 -4.220 -0.687) 4.645 4.770 ( -0.456 0.964 -0.793) 1.329 5.223 ( -1.678 2.410 0.056) 2.937 5.411 ( 1.700 -2.455 0.397) 3.013 5.987 ( 0.388 -0.771 0.434) 0.967 6.976 ( -2.068 3.631 -0.345) 4.193 7.188 ( 1.777 -3.082 -0.076) 3.558======================= Grid point 463 (101/102) =======================q-point: (-0.50 0.20 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.716 ( -2.605 2.737 -0.358) 3.795 0.743 ( -1.955 -0.501 0.037) 2.019 0.886 ( -7.465 -5.230 -1.213) 9.195 1.229 ( 0.549 0.298 0.276) 0.682 1.258 ( 0.081 0.000 -0.161) 0.180 1.330 ( 0.154 0.911 -0.162) 0.938 1.385 ( -0.851 0.531 1.121) 1.504 1.550 ( 1.562 0.876 -0.627) 1.898 1.584 ( 2.178 0.755 -0.850) 2.457 1.844 ( 8.372 1.919 2.640) 8.985 1.976 ( 3.501 -0.732 -1.845) 4.024 1.995 ( 3.268 -1.875 0.494) 3.800 4.761 ( -1.317 0.244 -0.848) 1.586 5.130 ( -7.625 -0.749 0.238) 7.666 5.503 ( 7.653 0.710 0.121) 7.687 5.993 ( 0.869 -0.280 0.477) 1.030 6.906 ( -6.964 0.055 -0.443) 6.978 7.247 ( 5.587 -0.012 0.029) 5.587======================= Grid point 471 (102/102) =======================q-point: ( 0.30 0.30 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.760 ( 0.215 1.479 0.651) 1.630 0.773 ( 1.061 0.501 -0.024) 1.173 0.944 ( 0.795 2.478 1.108) 2.829 1.212 ( -0.438 -0.791 -0.106) 0.910 1.291 ( 1.563 2.560 0.008) 3.000 1.325 ( -0.508 -0.692 -0.013) 0.858 1.421 ( 0.914 1.258 0.314) 1.587 1.557 ( 0.216 0.365 0.465) 0.629 1.570 ( 0.593 2.763 -0.497) 2.869 1.711 ( -3.367 -8.033 0.530) 8.726 1.924 ( -1.753 -0.580 -1.137) 2.168 1.933 ( -0.389 -2.869 -0.963) 3.051 4.780 ( 0.320 0.602 -0.896) 1.126 5.248 ( 3.434 5.759 0.253) 6.709 5.385 ( -3.430 -5.753 0.340) 6.707 5.979 ( -0.232 -0.430 0.430) 0.651 7.020 ( 3.186 5.536 -0.301) 6.394 7.149 ( -2.923 -5.068 -0.128) 5.852=================== 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 3/16200 10.0 13.622 13.622 13.455 -0.000 -0.000 -0.000 3/16200 20.0 4.130 4.130 3.686 -0.000 -0.000 -0.000 3/16200 30.0 2.326 2.326 1.974 -0.000 -0.000 -0.000 3/16200 40.0 1.653 1.653 1.354 -0.000 -0.000 -0.000 3/16200 50.0 1.306 1.306 1.038 -0.000 -0.000 -0.000 3/16200 60.0 1.093 1.093 0.845 -0.000 -0.000 -0.000 3/16200 70.0 0.948 0.948 0.714 -0.000 -0.000 -0.000 3/16200 80.0 0.841 0.841 0.619 -0.000 -0.000 -0.000 3/16200 90.0 0.759 0.759 0.547 -0.000 -0.000 -0.000 3/16200 100.0 0.692 0.692 0.491 -0.000 -0.000 -0.000 3/16200 110.0 0.636 0.636 0.445 -0.000 -0.000 -0.000 3/16200 120.0 0.590 0.590 0.407 -0.000 -0.000 -0.000 3/16200 130.0 0.549 0.549 0.375 -0.000 -0.000 -0.000 3/16200 140.0 0.514 0.514 0.348 -0.000 -0.000 -0.000 3/16200 150.0 0.484 0.484 0.325 -0.000 -0.000 -0.000 3/16200 160.0 0.456 0.456 0.304 -0.000 -0.000 -0.000 3/16200 170.0 0.432 0.432 0.286 -0.000 -0.000 -0.000 3/16200 180.0 0.410 0.410 0.270 -0.000 -0.000 -0.000 3/16200 190.0 0.390 0.390 0.256 -0.000 -0.000 -0.000 3/16200 200.0 0.372 0.372 0.243 -0.000 -0.000 -0.000 3/16200 210.0 0.355 0.355 0.232 -0.000 -0.000 -0.000 3/16200 220.0 0.340 0.340 0.221 -0.000 -0.000 -0.000 3/16200 230.0 0.327 0.327 0.211 -0.000 -0.000 -0.000 3/16200 240.0 0.314 0.314 0.203 -0.000 -0.000 -0.000 3/16200 250.0 0.302 0.302 0.194 -0.000 -0.000 -0.000 3/16200 260.0 0.291 0.291 0.187 -0.000 -0.000 -0.000 3/16200 270.0 0.281 0.281 0.180 -0.000 -0.000 -0.000 3/16200 280.0 0.271 0.271 0.174 -0.000 -0.000 -0.000 3/16200 290.0 0.262 0.262 0.168 -0.000 -0.000 -0.000 3/16200 300.0 0.254 0.254 0.162 -0.000 -0.000 -0.000 3/16200 310.0 0.246 0.246 0.157 -0.000 -0.000 -0.000 3/16200 320.0 0.239 0.239 0.152 -0.000 -0.000 -0.000 3/16200 330.0 0.232 0.232 0.147 -0.000 -0.000 -0.000 3/16200 340.0 0.225 0.225 0.143 -0.000 -0.000 -0.000 3/16200 350.0 0.219 0.219 0.139 -0.000 -0.000 -0.000 3/16200 360.0 0.213 0.213 0.135 -0.000 -0.000 -0.000 3/16200 370.0 0.208 0.208 0.131 -0.000 -0.000 -0.000 3/16200 380.0 0.202 0.202 0.128 -0.000 -0.000 -0.000 3/16200 390.0 0.197 0.197 0.125 -0.000 -0.000 -0.000 3/16200 400.0 0.193 0.193 0.122 -0.000 -0.000 -0.000 3/16200 410.0 0.188 0.188 0.119 -0.000 -0.000 -0.000 3/16200 420.0 0.184 0.184 0.116 -0.000 -0.000 -0.000 3/16200 430.0 0.179 0.179 0.113 -0.000 -0.000 -0.000 3/16200 440.0 0.175 0.175 0.111 -0.000 -0.000 -0.000 3/16200 450.0 0.172 0.172 0.108 -0.000 -0.000 -0.000 3/16200 460.0 0.168 0.168 0.106 -0.000 -0.000 -0.000 3/16200 470.0 0.165 0.165 0.104 -0.000 -0.000 -0.000 3/16200 480.0 0.161 0.161 0.101 -0.000 -0.000 -0.000 3/16200 490.0 0.158 0.158 0.099 -0.000 -0.000 -0.000 3/16200 500.0 0.155 0.155 0.097 -0.000 -0.000 -0.000 3/16200 510.0 0.152 0.152 0.095 -0.000 -0.000 -0.000 3/16200 520.0 0.149 0.149 0.094 -0.000 -0.000 -0.000 3/16200 530.0 0.146 0.146 0.092 -0.000 -0.000 -0.000 3/16200 540.0 0.144 0.144 0.090 -0.000 -0.000 -0.000 3/16200 550.0 0.141 0.141 0.089 -0.000 -0.000 -0.000 3/16200 560.0 0.139 0.139 0.087 -0.000 -0.000 -0.000 3/16200 570.0 0.136 0.136 0.085 -0.000 -0.000 -0.000 3/16200 580.0 0.134 0.134 0.084 -0.000 -0.000 -0.000 3/16200 590.0 0.132 0.132 0.083 -0.000 -0.000 -0.000 3/16200 600.0 0.130 0.130 0.081 -0.000 -0.000 -0.000 3/16200 610.0 0.127 0.127 0.080 -0.000 -0.000 -0.000 3/16200 620.0 0.125 0.125 0.079 -0.000 -0.000 -0.000 3/16200 630.0 0.124 0.124 0.077 -0.000 -0.000 -0.000 3/16200 640.0 0.122 0.122 0.076 -0.000 -0.000 -0.000 3/16200 650.0 0.120 0.120 0.075 -0.000 -0.000 -0.000 3/16200 660.0 0.118 0.118 0.074 -0.000 -0.000 -0.000 3/16200 670.0 0.116 0.116 0.073 -0.000 -0.000 -0.000 3/16200 680.0 0.115 0.115 0.072 -0.000 -0.000 -0.000 3/16200 690.0 0.113 0.113 0.071 -0.000 -0.000 -0.000 3/16200 700.0 0.111 0.111 0.070 -0.000 -0.000 -0.000 3/16200 710.0 0.110 0.110 0.069 -0.000 -0.000 -0.000 3/16200 720.0 0.108 0.108 0.068 -0.000 -0.000 -0.000 3/16200 730.0 0.107 0.107 0.067 -0.000 -0.000 -0.000 3/16200 740.0 0.105 0.105 0.066 -0.000 -0.000 -0.000 3/16200 750.0 0.104 0.104 0.065 -0.000 -0.000 -0.000 3/16200 760.0 0.103 0.103 0.064 -0.000 -0.000 -0.000 3/16200 770.0 0.101 0.101 0.063 -0.000 -0.000 -0.000 3/16200 780.0 0.100 0.100 0.062 -0.000 -0.000 -0.000 3/16200 790.0 0.099 0.099 0.062 -0.000 -0.000 -0.000 3/16200 800.0 0.098 0.098 0.061 -0.000 -0.000 -0.000 3/16200 810.0 0.096 0.096 0.060 -0.000 -0.000 -0.000 3/16200 820.0 0.095 0.095 0.059 -0.000 -0.000 -0.000 3/16200 830.0 0.094 0.094 0.059 -0.000 -0.000 -0.000 3/16200 840.0 0.093 0.093 0.058 -0.000 -0.000 -0.000 3/16200 850.0 0.092 0.092 0.057 -0.000 -0.000 -0.000 3/16200 860.0 0.091 0.091 0.057 -0.000 -0.000 -0.000 3/16200 870.0 0.090 0.090 0.056 -0.000 -0.000 -0.000 3/16200 880.0 0.089 0.089 0.055 -0.000 -0.000 -0.000 3/16200 890.0 0.088 0.088 0.055 -0.000 -0.000 -0.000 3/16200 900.0 0.087 0.087 0.054 -0.000 -0.000 -0.000 3/16200 910.0 0.086 0.086 0.054 -0.000 -0.000 -0.000 3/16200 920.0 0.085 0.085 0.053 -0.000 -0.000 -0.000 3/16200 930.0 0.084 0.084 0.052 -0.000 -0.000 -0.000 3/16200 940.0 0.083 0.083 0.052 -0.000 -0.000 -0.000 3/16200 950.0 0.082 0.082 0.051 -0.000 -0.000 -0.000 3/16200 960.0 0.081 0.081 0.051 -0.000 -0.000 -0.000 3/16200 970.0 0.081 0.081 0.050 -0.000 -0.000 -0.000 3/16200 980.0 0.080 0.080 0.050 -0.000 -0.000 -0.000 3/16200 990.0 0.079 0.079 0.049 -0.000 -0.000 -0.000 3/16200 1000.0 0.078 0.078 0.049 -0.000 -0.000 -0.000 3/16200Thermal conductivity related properties were written into "kappa-m10109.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 23:20:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|