# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/b1e53ba7-6352-482b-b19c-64c593c325d4/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 Ag2HgI4 / P-42m (111) / materials id 570256](https://mdr.nims.go.jp/datasets/5ba2effc-45c2-471b-8a23-e7d9c674bbd9) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 18:51:04]-------------------------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-42m (111)Number of symmetry operations in supercell: 96------------------------------ primitive cell ------------------------------Lattice vectors: a 6.316983140000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.316983140000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.272687020000000Atomic positions (fractional): *1 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 2 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 *3 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 *4 I 0.26847176591428 0.73152823408572 0.23612004916078 126.904 5 I 0.26847176591428 0.26847176591428 0.76387995083922 126.904 6 I 0.73152823408572 0.26847176591428 0.23612004916078 126.904 7 I 0.73152823408572 0.73152823408572 0.76387995083922 126.904-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.316983140000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.316983140000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.272687020000000Atomic positions (fractional): *1 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 > 1 2 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 > 2 *3 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 3 *4 I 0.26847176591428 0.73152823408572 0.23612004916078 126.904 > 4 5 I 0.26847176591428 0.26847176591428 0.76387995083922 126.904 > 5 6 I 0.73152823408572 0.26847176591428 0.23612004916078 126.904 > 6 7 I 0.73152823408572 0.73152823408572 0.76387995083922 126.904 > 7-------------------------------- super cell --------------------------------Lattice vectors: a 12.633966279999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.633966279999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.818061060000002Atomic positions (fractional): *1 Ag 0.25000000000000 0.00000000000000 0.16666666666667 107.868 > 1 2 Ag 0.75000000000000 0.00000000000000 0.16666666666667 107.868 > 1 3 Ag 0.25000000000000 0.50000000000000 0.16666666666667 107.868 > 1 4 Ag 0.75000000000000 0.50000000000000 0.16666666666667 107.868 > 1 5 Ag 0.25000000000000 0.00000000000000 0.50000000000000 107.868 > 1 6 Ag 0.75000000000000 0.00000000000000 0.50000000000000 107.868 > 1 7 Ag 0.25000000000000 0.50000000000000 0.50000000000000 107.868 > 1 8 Ag 0.75000000000000 0.50000000000000 0.50000000000000 107.868 > 1 9 Ag 0.25000000000000 0.00000000000000 0.83333333333333 107.868 > 1 10 Ag 0.75000000000000 0.00000000000000 0.83333333333333 107.868 > 1 11 Ag 0.25000000000000 0.50000000000000 0.83333333333333 107.868 > 1 12 Ag 0.75000000000000 0.50000000000000 0.83333333333333 107.868 > 1 13 Ag 0.00000000000000 0.25000000000000 0.16666666666667 107.868 > 2 14 Ag 0.50000000000000 0.25000000000000 0.16666666666667 107.868 > 2 15 Ag 0.00000000000000 0.75000000000000 0.16666666666667 107.868 > 2 16 Ag 0.50000000000000 0.75000000000000 0.16666666666667 107.868 > 2 17 Ag 0.00000000000000 0.25000000000000 0.50000000000000 107.868 > 2 18 Ag 0.50000000000000 0.25000000000000 0.50000000000000 107.868 > 2 19 Ag 0.00000000000000 0.75000000000000 0.50000000000000 107.868 > 2 20 Ag 0.50000000000000 0.75000000000000 0.50000000000000 107.868 > 2 21 Ag 0.00000000000000 0.25000000000000 0.83333333333333 107.868 > 2 22 Ag 0.50000000000000 0.25000000000000 0.83333333333333 107.868 > 2 23 Ag 0.00000000000000 0.75000000000000 0.83333333333333 107.868 > 2 24 Ag 0.50000000000000 0.75000000000000 0.83333333333333 107.868 > 2 *25 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 3 26 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 3 27 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 3 28 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 3 29 Hg 0.00000000000000 0.00000000000000 0.33333333333333 200.590 > 3 30 Hg 0.50000000000000 0.00000000000000 0.33333333333333 200.590 > 3 31 Hg 0.00000000000000 0.50000000000000 0.33333333333333 200.590 > 3 32 Hg 0.50000000000000 0.50000000000000 0.33333333333333 200.590 > 3 33 Hg 0.00000000000000 0.00000000000000 0.66666666666667 200.590 > 3 34 Hg 0.50000000000000 0.00000000000000 0.66666666666667 200.590 > 3 35 Hg 0.00000000000000 0.50000000000000 0.66666666666667 200.590 > 3 36 Hg 0.50000000000000 0.50000000000000 0.66666666666667 200.590 > 3 *37 I 0.13423588295714 0.36576411704286 0.07870668305359 126.904 > 4 38 I 0.63423588295714 0.36576411704286 0.07870668305359 126.904 > 4 39 I 0.13423588295714 0.86576411704286 0.07870668305359 126.904 > 4 40 I 0.63423588295714 0.86576411704286 0.07870668305359 126.904 > 4 41 I 0.13423588295714 0.36576411704286 0.41204001638693 126.904 > 4 42 I 0.63423588295714 0.36576411704286 0.41204001638693 126.904 > 4 43 I 0.13423588295714 0.86576411704286 0.41204001638693 126.904 > 4 44 I 0.63423588295714 0.86576411704286 0.41204001638693 126.904 > 4 45 I 0.13423588295714 0.36576411704286 0.74537334972026 126.904 > 4 46 I 0.63423588295714 0.36576411704286 0.74537334972026 126.904 > 4 47 I 0.13423588295714 0.86576411704286 0.74537334972026 126.904 > 4 48 I 0.63423588295714 0.86576411704286 0.74537334972026 126.904 > 4 49 I 0.13423588295714 0.13423588295714 0.25462665027974 126.904 > 5 50 I 0.63423588295714 0.13423588295714 0.25462665027974 126.904 > 5 51 I 0.13423588295714 0.63423588295714 0.25462665027974 126.904 > 5 52 I 0.63423588295714 0.63423588295714 0.25462665027974 126.904 > 5 53 I 0.13423588295714 0.13423588295714 0.58795998361307 126.904 > 5 54 I 0.63423588295714 0.13423588295714 0.58795998361307 126.904 > 5 55 I 0.13423588295714 0.63423588295714 0.58795998361307 126.904 > 5 56 I 0.63423588295714 0.63423588295714 0.58795998361307 126.904 > 5 57 I 0.13423588295714 0.13423588295714 0.92129331694641 126.904 > 5 58 I 0.63423588295714 0.13423588295714 0.92129331694641 126.904 > 5 59 I 0.13423588295714 0.63423588295714 0.92129331694641 126.904 > 5 60 I 0.63423588295714 0.63423588295714 0.92129331694641 126.904 > 5 61 I 0.36576411704286 0.13423588295714 0.07870668305359 126.904 > 6 62 I 0.86576411704286 0.13423588295714 0.07870668305359 126.904 > 6 63 I 0.36576411704286 0.63423588295714 0.07870668305359 126.904 > 6 64 I 0.86576411704286 0.63423588295714 0.07870668305359 126.904 > 6 65 I 0.36576411704286 0.13423588295714 0.41204001638693 126.904 > 6 66 I 0.86576411704286 0.13423588295714 0.41204001638693 126.904 > 6 67 I 0.36576411704286 0.63423588295714 0.41204001638693 126.904 > 6 68 I 0.86576411704286 0.63423588295714 0.41204001638693 126.904 > 6 69 I 0.36576411704286 0.13423588295714 0.74537334972026 126.904 > 6 70 I 0.86576411704286 0.13423588295714 0.74537334972026 126.904 > 6 71 I 0.36576411704286 0.63423588295714 0.74537334972026 126.904 > 6 72 I 0.86576411704286 0.63423588295714 0.74537334972026 126.904 > 6 73 I 0.36576411704286 0.36576411704286 0.25462665027974 126.904 > 7 74 I 0.86576411704286 0.36576411704286 0.25462665027974 126.904 > 7 75 I 0.36576411704286 0.86576411704286 0.25462665027974 126.904 > 7 76 I 0.86576411704286 0.86576411704286 0.25462665027974 126.904 > 7 77 I 0.36576411704286 0.36576411704286 0.58795998361307 126.904 > 7 78 I 0.86576411704286 0.36576411704286 0.58795998361307 126.904 > 7 79 I 0.36576411704286 0.86576411704286 0.58795998361307 126.904 > 7 80 I 0.86576411704286 0.86576411704286 0.58795998361307 126.904 > 7 81 I 0.36576411704286 0.36576411704286 0.92129331694641 126.904 > 7 82 I 0.86576411704286 0.36576411704286 0.92129331694641 126.904 > 7 83 I 0.36576411704286 0.86576411704286 0.92129331694641 126.904 > 7 84 I 0.86576411704286 0.86576411704286 0.92129331694641 126.904 > 7----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 7.3449349 0.0000000 0.0000000 0.0000000 7.3449349 0.0000000 0.0000000 0.0000000 7.4023967-------------------------- Born effective charges -------------------------- 1 Ag 1.4319649 0.0000000 0.0000000 0.0000000 1.2831666 0.0000000 0.0000000 0.0000000 1.2889766 2 Ag 1.2831666 0.0000000 0.0000000 0.0000000 1.4319649 0.0000000 0.0000000 0.0000000 1.2889766 3 Hg 2.6551941 0.0000000 0.0000000 0.0000000 2.6551941 0.0000000 0.0000000 0.0000000 2.7560015 4 I -1.3425814 0.1250554 -0.5374646 0.1250554 -1.3425814 0.5374646 -0.6822937 0.6822937 -1.3334887 5 I -1.3425814 -0.1250554 0.5374646 -0.1250554 -1.3425814 0.5374646 0.6822937 0.6822937 -1.3334887 6 I -1.3425814 0.1250554 0.5374646 0.1250554 -1.3425814 -0.5374646 0.6822937 -0.6822937 -1.3334887 7 I -1.3425814 -0.1250554 -0.5374646 -0.1250554 -1.3425814 -0.5374646 -0.6822937 -0.6822937 -1.3334887----------------------------------------------------------------------------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: 252/252Permutation basis: 2982/2982Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 389Number of blocks in projector: 389Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 138Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 111Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 75Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 65Use standard eigh solver.Tree of FC basis block matrices:- (389, 379), data: False|-- (65, 62), data: True|-- (75, 74), data: True|-- (111, 107), data: True|-- (138, 136), data: True-----Solver_atoms: 1 -- 84 / 84Time (Solver_compr_matrix_reshape): 0.003Solver_block: 100 / 160 - Time: 0.242Solver_block: 160 / 160 - Time: 0.155Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.403--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 252/252Permutation basis: 2982/2982Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 389Number of blocks in projector: 389Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 138Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 111Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 75Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 65Use standard eigh solver.Tree of FC basis block matrices:- (389, 379), data: False|-- (65, 62), data: True|-- (75, 74), data: True|-- (111, 107), data: True|-- (138, 136), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 18:51:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 18:51:10]-------------------------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-42m (111)------------------------------ primitive cell ------------------------------Lattice vectors: a 6.316983140000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.316983140000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.272687020000000Atomic positions (fractional): 1 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 2 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 3 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 4 I 0.26847176591428 0.73152823408572 0.23612004916078 126.904 5 I 0.26847176591428 0.26847176591428 0.76387995083922 126.904 6 I 0.73152823408572 0.26847176591428 0.23612004916078 126.904 7 I 0.73152823408572 0.73152823408572 0.76387995083922 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 12.633966279999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.633966279999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.818061060000002Atomic positions (fractional): 1 Ag 0.25000000000000 0.00000000000000 0.16666666666667 107.868 > 1 2 Ag 0.75000000000000 0.00000000000000 0.16666666666667 107.868 > 1 3 Ag 0.25000000000000 0.50000000000000 0.16666666666667 107.868 > 1 4 Ag 0.75000000000000 0.50000000000000 0.16666666666667 107.868 > 1 5 Ag 0.25000000000000 0.00000000000000 0.50000000000000 107.868 > 1 6 Ag 0.75000000000000 0.00000000000000 0.50000000000000 107.868 > 1 7 Ag 0.25000000000000 0.50000000000000 0.50000000000000 107.868 > 1 8 Ag 0.75000000000000 0.50000000000000 0.50000000000000 107.868 > 1 9 Ag 0.25000000000000 0.00000000000000 0.83333333333333 107.868 > 1 10 Ag 0.75000000000000 0.00000000000000 0.83333333333333 107.868 > 1 11 Ag 0.25000000000000 0.50000000000000 0.83333333333333 107.868 > 1 12 Ag 0.75000000000000 0.50000000000000 0.83333333333333 107.868 > 1 13 Ag 0.00000000000000 0.25000000000000 0.16666666666667 107.868 > 13 14 Ag 0.50000000000000 0.25000000000000 0.16666666666667 107.868 > 13 15 Ag 0.00000000000000 0.75000000000000 0.16666666666667 107.868 > 13 16 Ag 0.50000000000000 0.75000000000000 0.16666666666667 107.868 > 13 17 Ag 0.00000000000000 0.25000000000000 0.50000000000000 107.868 > 13 18 Ag 0.50000000000000 0.25000000000000 0.50000000000000 107.868 > 13 19 Ag 0.00000000000000 0.75000000000000 0.50000000000000 107.868 > 13 20 Ag 0.50000000000000 0.75000000000000 0.50000000000000 107.868 > 13 21 Ag 0.00000000000000 0.25000000000000 0.83333333333333 107.868 > 13 22 Ag 0.50000000000000 0.25000000000000 0.83333333333333 107.868 > 13 23 Ag 0.00000000000000 0.75000000000000 0.83333333333333 107.868 > 13 24 Ag 0.50000000000000 0.75000000000000 0.83333333333333 107.868 > 13 25 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 25 26 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 25 27 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 25 28 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 25 29 Hg 0.00000000000000 0.00000000000000 0.33333333333333 200.590 > 25 30 Hg 0.50000000000000 0.00000000000000 0.33333333333333 200.590 > 25 31 Hg 0.00000000000000 0.50000000000000 0.33333333333333 200.590 > 25 32 Hg 0.50000000000000 0.50000000000000 0.33333333333333 200.590 > 25 33 Hg 0.00000000000000 0.00000000000000 0.66666666666667 200.590 > 25 34 Hg 0.50000000000000 0.00000000000000 0.66666666666667 200.590 > 25 35 Hg 0.00000000000000 0.50000000000000 0.66666666666667 200.590 > 25 36 Hg 0.50000000000000 0.50000000000000 0.66666666666667 200.590 > 25 37 I 0.13423588295714 0.36576411704286 0.07870668305359 126.904 > 37 38 I 0.63423588295714 0.36576411704286 0.07870668305359 126.904 > 37 39 I 0.13423588295714 0.86576411704286 0.07870668305359 126.904 > 37 40 I 0.63423588295714 0.86576411704286 0.07870668305359 126.904 > 37 41 I 0.13423588295714 0.36576411704286 0.41204001638693 126.904 > 37 42 I 0.63423588295714 0.36576411704286 0.41204001638693 126.904 > 37 43 I 0.13423588295714 0.86576411704286 0.41204001638693 126.904 > 37 44 I 0.63423588295714 0.86576411704286 0.41204001638693 126.904 > 37 45 I 0.13423588295714 0.36576411704286 0.74537334972026 126.904 > 37 46 I 0.63423588295714 0.36576411704286 0.74537334972026 126.904 > 37 47 I 0.13423588295714 0.86576411704286 0.74537334972026 126.904 > 37 48 I 0.63423588295714 0.86576411704286 0.74537334972026 126.904 > 37 49 I 0.13423588295714 0.13423588295714 0.25462665027974 126.904 > 49 50 I 0.63423588295714 0.13423588295714 0.25462665027974 126.904 > 49 51 I 0.13423588295714 0.63423588295714 0.25462665027974 126.904 > 49 52 I 0.63423588295714 0.63423588295714 0.25462665027974 126.904 > 49 53 I 0.13423588295714 0.13423588295714 0.58795998361307 126.904 > 49 54 I 0.63423588295714 0.13423588295714 0.58795998361307 126.904 > 49 55 I 0.13423588295714 0.63423588295714 0.58795998361307 126.904 > 49 56 I 0.63423588295714 0.63423588295714 0.58795998361307 126.904 > 49 57 I 0.13423588295714 0.13423588295714 0.92129331694641 126.904 > 49 58 I 0.63423588295714 0.13423588295714 0.92129331694641 126.904 > 49 59 I 0.13423588295714 0.63423588295714 0.92129331694641 126.904 > 49 60 I 0.63423588295714 0.63423588295714 0.92129331694641 126.904 > 49 61 I 0.36576411704286 0.13423588295714 0.07870668305359 126.904 > 61 62 I 0.86576411704286 0.13423588295714 0.07870668305359 126.904 > 61 63 I 0.36576411704286 0.63423588295714 0.07870668305359 126.904 > 61 64 I 0.86576411704286 0.63423588295714 0.07870668305359 126.904 > 61 65 I 0.36576411704286 0.13423588295714 0.41204001638693 126.904 > 61 66 I 0.86576411704286 0.13423588295714 0.41204001638693 126.904 > 61 67 I 0.36576411704286 0.63423588295714 0.41204001638693 126.904 > 61 68 I 0.86576411704286 0.63423588295714 0.41204001638693 126.904 > 61 69 I 0.36576411704286 0.13423588295714 0.74537334972026 126.904 > 61 70 I 0.86576411704286 0.13423588295714 0.74537334972026 126.904 > 61 71 I 0.36576411704286 0.63423588295714 0.74537334972026 126.904 > 61 72 I 0.86576411704286 0.63423588295714 0.74537334972026 126.904 > 61 73 I 0.36576411704286 0.36576411704286 0.25462665027974 126.904 > 73 74 I 0.86576411704286 0.36576411704286 0.25462665027974 126.904 > 73 75 I 0.36576411704286 0.86576411704286 0.25462665027974 126.904 > 73 76 I 0.86576411704286 0.86576411704286 0.25462665027974 126.904 > 73 77 I 0.36576411704286 0.36576411704286 0.58795998361307 126.904 > 73 78 I 0.86576411704286 0.36576411704286 0.58795998361307 126.904 > 73 79 I 0.36576411704286 0.86576411704286 0.58795998361307 126.904 > 73 80 I 0.86576411704286 0.86576411704286 0.58795998361307 126.904 > 73 81 I 0.36576411704286 0.36576411704286 0.92129331694641 126.904 > 73 82 I 0.86576411704286 0.36576411704286 0.92129331694641 126.904 > 73 83 I 0.36576411704286 0.86576411704286 0.92129331694641 126.904 > 73 84 I 0.86576411704286 0.86576411704286 0.92129331694641 126.904 > 73----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 7.3449349 0.0000000 0.0000000 0.0000000 7.3449349 0.0000000 0.0000000 0.0000000 7.4023967-------------------------- Born effective charges -------------------------- 1 Ag 1.4319649 0.0000000 0.0000000 0.0000000 1.2831666 0.0000000 0.0000000 0.0000000 1.2889766 2 Ag 1.2831666 0.0000000 0.0000000 0.0000000 1.4319649 0.0000000 0.0000000 0.0000000 1.2889766 3 Hg 2.6551941 0.0000000 0.0000000 0.0000000 2.6551941 0.0000000 0.0000000 0.0000000 2.7560015 4 I -1.3425814 0.1250554 -0.5374646 0.1250554 -1.3425814 0.5374646 -0.6822937 0.6822937 -1.3334887 5 I -1.3425814 -0.1250554 0.5374646 -0.1250554 -1.3425814 0.5374646 0.6822937 0.6822937 -1.3334887 6 I -1.3425814 0.1250554 0.5374646 0.1250554 -1.3425814 -0.5374646 0.6822937 -0.6822937 -1.3334887 7 I -1.3425814 -0.1250554 -0.5374646 -0.1250554 -1.3425814 -0.5374646 -0.6822937 -0.6822937 -1.3334887----------------------------------------------------------------------------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 0.0100 0.0000] [ 0.0000 -0.0100 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): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000001 (xzy) -0.00000001 (xzy) -0.00000001 (xyz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 18:51:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 18:51:15]-------------------------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-42m (111)------------------------------ primitive cell ------------------------------Lattice vectors: a 6.316983140000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.316983140000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.272687020000000Atomic positions (fractional): 1 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 2 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 3 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 4 I 0.26847176591428 0.73152823408572 0.23612004916078 126.904 5 I 0.26847176591428 0.26847176591428 0.76387995083922 126.904 6 I 0.73152823408572 0.26847176591428 0.23612004916078 126.904 7 I 0.73152823408572 0.73152823408572 0.76387995083922 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 12.633966279999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.633966279999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.818061060000002Atomic positions (fractional): 1 Ag 0.25000000000000 0.00000000000000 0.16666666666667 107.868 > 1 2 Ag 0.75000000000000 0.00000000000000 0.16666666666667 107.868 > 1 3 Ag 0.25000000000000 0.50000000000000 0.16666666666667 107.868 > 1 4 Ag 0.75000000000000 0.50000000000000 0.16666666666667 107.868 > 1 5 Ag 0.25000000000000 0.00000000000000 0.50000000000000 107.868 > 1 6 Ag 0.75000000000000 0.00000000000000 0.50000000000000 107.868 > 1 7 Ag 0.25000000000000 0.50000000000000 0.50000000000000 107.868 > 1 8 Ag 0.75000000000000 0.50000000000000 0.50000000000000 107.868 > 1 9 Ag 0.25000000000000 0.00000000000000 0.83333333333333 107.868 > 1 10 Ag 0.75000000000000 0.00000000000000 0.83333333333333 107.868 > 1 11 Ag 0.25000000000000 0.50000000000000 0.83333333333333 107.868 > 1 12 Ag 0.75000000000000 0.50000000000000 0.83333333333333 107.868 > 1 13 Ag 0.00000000000000 0.25000000000000 0.16666666666667 107.868 > 13 14 Ag 0.50000000000000 0.25000000000000 0.16666666666667 107.868 > 13 15 Ag 0.00000000000000 0.75000000000000 0.16666666666667 107.868 > 13 16 Ag 0.50000000000000 0.75000000000000 0.16666666666667 107.868 > 13 17 Ag 0.00000000000000 0.25000000000000 0.50000000000000 107.868 > 13 18 Ag 0.50000000000000 0.25000000000000 0.50000000000000 107.868 > 13 19 Ag 0.00000000000000 0.75000000000000 0.50000000000000 107.868 > 13 20 Ag 0.50000000000000 0.75000000000000 0.50000000000000 107.868 > 13 21 Ag 0.00000000000000 0.25000000000000 0.83333333333333 107.868 > 13 22 Ag 0.50000000000000 0.25000000000000 0.83333333333333 107.868 > 13 23 Ag 0.00000000000000 0.75000000000000 0.83333333333333 107.868 > 13 24 Ag 0.50000000000000 0.75000000000000 0.83333333333333 107.868 > 13 25 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 25 26 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 25 27 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 25 28 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 25 29 Hg 0.00000000000000 0.00000000000000 0.33333333333333 200.590 > 25 30 Hg 0.50000000000000 0.00000000000000 0.33333333333333 200.590 > 25 31 Hg 0.00000000000000 0.50000000000000 0.33333333333333 200.590 > 25 32 Hg 0.50000000000000 0.50000000000000 0.33333333333333 200.590 > 25 33 Hg 0.00000000000000 0.00000000000000 0.66666666666667 200.590 > 25 34 Hg 0.50000000000000 0.00000000000000 0.66666666666667 200.590 > 25 35 Hg 0.00000000000000 0.50000000000000 0.66666666666667 200.590 > 25 36 Hg 0.50000000000000 0.50000000000000 0.66666666666667 200.590 > 25 37 I 0.13423588295714 0.36576411704286 0.07870668305359 126.904 > 37 38 I 0.63423588295714 0.36576411704286 0.07870668305359 126.904 > 37 39 I 0.13423588295714 0.86576411704286 0.07870668305359 126.904 > 37 40 I 0.63423588295714 0.86576411704286 0.07870668305359 126.904 > 37 41 I 0.13423588295714 0.36576411704286 0.41204001638693 126.904 > 37 42 I 0.63423588295714 0.36576411704286 0.41204001638693 126.904 > 37 43 I 0.13423588295714 0.86576411704286 0.41204001638693 126.904 > 37 44 I 0.63423588295714 0.86576411704286 0.41204001638693 126.904 > 37 45 I 0.13423588295714 0.36576411704286 0.74537334972026 126.904 > 37 46 I 0.63423588295714 0.36576411704286 0.74537334972026 126.904 > 37 47 I 0.13423588295714 0.86576411704286 0.74537334972026 126.904 > 37 48 I 0.63423588295714 0.86576411704286 0.74537334972026 126.904 > 37 49 I 0.13423588295714 0.13423588295714 0.25462665027974 126.904 > 49 50 I 0.63423588295714 0.13423588295714 0.25462665027974 126.904 > 49 51 I 0.13423588295714 0.63423588295714 0.25462665027974 126.904 > 49 52 I 0.63423588295714 0.63423588295714 0.25462665027974 126.904 > 49 53 I 0.13423588295714 0.13423588295714 0.58795998361307 126.904 > 49 54 I 0.63423588295714 0.13423588295714 0.58795998361307 126.904 > 49 55 I 0.13423588295714 0.63423588295714 0.58795998361307 126.904 > 49 56 I 0.63423588295714 0.63423588295714 0.58795998361307 126.904 > 49 57 I 0.13423588295714 0.13423588295714 0.92129331694641 126.904 > 49 58 I 0.63423588295714 0.13423588295714 0.92129331694641 126.904 > 49 59 I 0.13423588295714 0.63423588295714 0.92129331694641 126.904 > 49 60 I 0.63423588295714 0.63423588295714 0.92129331694641 126.904 > 49 61 I 0.36576411704286 0.13423588295714 0.07870668305359 126.904 > 61 62 I 0.86576411704286 0.13423588295714 0.07870668305359 126.904 > 61 63 I 0.36576411704286 0.63423588295714 0.07870668305359 126.904 > 61 64 I 0.86576411704286 0.63423588295714 0.07870668305359 126.904 > 61 65 I 0.36576411704286 0.13423588295714 0.41204001638693 126.904 > 61 66 I 0.86576411704286 0.13423588295714 0.41204001638693 126.904 > 61 67 I 0.36576411704286 0.63423588295714 0.41204001638693 126.904 > 61 68 I 0.86576411704286 0.63423588295714 0.41204001638693 126.904 > 61 69 I 0.36576411704286 0.13423588295714 0.74537334972026 126.904 > 61 70 I 0.86576411704286 0.13423588295714 0.74537334972026 126.904 > 61 71 I 0.36576411704286 0.63423588295714 0.74537334972026 126.904 > 61 72 I 0.86576411704286 0.63423588295714 0.74537334972026 126.904 > 61 73 I 0.36576411704286 0.36576411704286 0.25462665027974 126.904 > 73 74 I 0.86576411704286 0.36576411704286 0.25462665027974 126.904 > 73 75 I 0.36576411704286 0.86576411704286 0.25462665027974 126.904 > 73 76 I 0.86576411704286 0.86576411704286 0.25462665027974 126.904 > 73 77 I 0.36576411704286 0.36576411704286 0.58795998361307 126.904 > 73 78 I 0.86576411704286 0.36576411704286 0.58795998361307 126.904 > 73 79 I 0.36576411704286 0.86576411704286 0.58795998361307 126.904 > 73 80 I 0.86576411704286 0.86576411704286 0.58795998361307 126.904 > 73 81 I 0.36576411704286 0.36576411704286 0.92129331694641 126.904 > 73 82 I 0.86576411704286 0.36576411704286 0.92129331694641 126.904 > 73 83 I 0.36576411704286 0.86576411704286 0.92129331694641 126.904 > 73 84 I 0.86576411704286 0.86576411704286 0.92129331694641 126.904 > 73----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 7.3449349 0.0000000 0.0000000 0.0000000 7.3449349 0.0000000 0.0000000 0.0000000 7.4023967-------------------------- Born effective charges -------------------------- 1 Ag 1.4319649 0.0000000 0.0000000 0.0000000 1.2831666 0.0000000 0.0000000 0.0000000 1.2889766 2 Ag 1.2831666 0.0000000 0.0000000 0.0000000 1.4319649 0.0000000 0.0000000 0.0000000 1.2889766 3 Hg 2.6551941 0.0000000 0.0000000 0.0000000 2.6551941 0.0000000 0.0000000 0.0000000 2.7560015 4 I -1.3425814 0.1250554 -0.5374646 0.1250554 -1.3425814 0.5374646 -0.6822937 0.6822937 -1.3334887 5 I -1.3425814 -0.1250554 0.5374646 -0.1250554 -1.3425814 0.5374646 0.6822937 0.6822937 -1.3334887 6 I -1.3425814 0.1250554 0.5374646 0.1250554 -1.3425814 -0.5374646 0.6822937 -0.6822937 -1.3334887 7 I -1.3425814 -0.1250554 -0.5374646 -0.1250554 -1.3425814 -0.5374646 -0.6822937 -0.6822937 -1.3334887----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000001 (xzy) -0.00000001 (xzy) -0.00000001 (xyz)Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 8 8 8 ]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: 0.66, Number of G-points: 305, Lambda: 0.19Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/75) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.751 ( -0.000 -0.000 0.000) 0.000 0.751 ( 0.000 0.000 0.000) 0.000 0.845 ( 0.000 0.000 0.000) 0.000 1.034 ( 0.000 0.000 0.000) 0.000 1.057 ( 0.000 0.000 0.000) 0.000 1.057 ( 0.000 0.000 0.000) 0.000 2.411 ( 0.000 0.000 0.000) 0.000 3.143 ( 0.000 0.000 0.000) 0.000 3.153 ( 0.000 -0.000 0.000) 0.000 3.153 ( 0.000 -0.000 0.000) 0.000 3.181 ( 0.000 0.000 0.000) 0.000 3.255 ( 0.000 0.000 0.000) 0.000 3.255 ( -0.000 0.000 0.000) 0.000 3.414 ( 0.000 0.000 0.000) 0.000 3.570 ( 0.000 0.000 0.000) 0.000 3.813 ( 0.000 0.000 0.000) 0.000 3.813 ( 0.000 0.000 0.000) 0.000 3.827 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/75) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.200 ( 10.483 0.000 0.000) 10.483 0.240 ( 10.907 0.000 0.000) 10.907 0.364 ( 17.474 0.000 0.000) 17.474 0.758 ( 0.615 0.000 0.000) 0.615 0.803 ( 3.640 0.000 0.000) 3.640 0.854 ( 0.660 0.000 0.000) 0.660 1.017 ( -0.991 0.000 0.000) 0.991 1.070 ( 0.737 0.000 0.000) 0.737 1.112 ( 2.059 0.000 0.000) 2.059 2.412 ( 0.179 0.000 0.000) 0.179 3.099 ( -5.307 0.000 0.000) 5.307 3.122 ( -1.514 0.000 0.000) 1.514 3.162 ( 0.420 0.000 0.000) 0.420 3.197 ( 1.669 0.000 0.000) 1.669 3.276 ( 1.938 0.000 0.000) 1.938 3.427 ( 0.903 0.000 0.000) 0.903 3.553 ( -1.486 0.000 0.000) 1.486 3.650 ( 1.742 0.000 0.000) 1.742 3.803 ( -1.028 0.000 0.000) 1.028 3.818 ( -0.940 0.000 0.000) 0.940 3.909 ( 2.017 0.000 0.000) 2.017======================= Grid point 2 (3/75) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.388 ( 8.413 0.000 0.000) 8.413 0.439 ( 9.030 0.000 0.000) 9.030 0.673 ( 13.222 0.000 0.000) 13.222 0.770 ( 0.431 0.000 0.000) 0.431 0.854 ( -1.032 0.000 0.000) 1.032 0.892 ( 4.909 0.000 0.000) 4.909 1.012 ( 0.608 0.000 0.000) 0.608 1.080 ( 0.277 0.000 0.000) 0.277 1.165 ( 3.146 0.000 0.000) 3.146 2.424 ( 1.229 0.000 0.000) 1.229 2.968 ( -7.562 0.000 0.000) 7.562 3.092 ( -1.393 0.000 0.000) 1.393 3.163 ( -0.287 0.000 0.000) 0.287 3.248 ( 3.237 0.000 0.000) 3.237 3.324 ( 2.622 0.000 0.000) 2.622 3.436 ( -0.112 0.000 0.000) 0.112 3.526 ( -0.893 0.000 0.000) 0.893 3.690 ( 2.052 0.000 0.000) 2.052 3.775 ( -1.662 0.000 0.000) 1.662 3.791 ( -1.690 0.000 0.000) 1.690 3.955 ( 2.339 0.000 0.000) 2.339======================= Grid point 3 (4/75) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.527 ( 5.414 0.000 0.000) 5.414 0.590 ( 6.099 0.000 0.000) 6.099 0.770 ( -0.402 0.000 0.000) 0.402 0.814 ( -2.657 0.000 0.000) 2.657 0.869 ( 6.402 0.000 0.000) 6.402 0.982 ( 3.819 0.000 0.000) 3.819 1.035 ( 1.437 0.000 0.000) 1.437 1.080 ( -0.226 0.000 0.000) 0.226 1.224 ( 2.492 0.000 0.000) 2.492 2.466 ( 2.917 0.000 0.000) 2.917 2.817 ( -7.131 0.000 0.000) 7.131 3.070 ( -0.822 0.000 0.000) 0.822 3.156 ( -0.292 0.000 0.000) 0.292 3.312 ( 2.894 0.000 0.000) 2.894 3.370 ( 1.866 0.000 0.000) 1.866 3.426 ( -0.700 0.000 0.000) 0.700 3.519 ( 0.032 0.000 0.000) 0.032 3.724 ( 1.250 0.000 0.000) 1.250 3.744 ( -1.332 0.000 0.000) 1.332 3.756 ( -1.693 0.000 0.000) 1.693 3.994 ( 1.443 0.000 0.000) 1.443======================= Grid point 4 (5/75) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.586 ( 0.000 0.000 0.000) 0.000 0.661 ( 0.000 0.000 0.000) 0.000 0.768 ( 0.000 0.000 0.000) 0.000 0.770 ( -0.000 0.000 0.000) 0.000 0.930 ( 0.000 0.000 0.000) 0.000 1.024 ( 0.000 0.000 0.000) 0.000 1.054 ( 0.000 0.000 0.000) 0.000 1.075 ( 0.000 0.000 0.000) 0.000 1.251 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 3.062 ( 0.000 0.000 0.000) 0.000 3.153 ( 0.000 0.000 0.000) 0.000 3.345 ( 0.000 0.000 0.000) 0.000 3.390 ( 0.000 0.000 0.000) 0.000 3.418 ( 0.000 0.000 0.000) 0.000 3.521 ( 0.000 0.000 0.000) 0.000 3.731 ( 0.000 0.000 0.000) 0.000 3.735 ( 0.000 0.000 0.000) 0.000 3.736 ( 0.000 0.000 0.000) 0.000 4.009 ( 0.000 0.000 0.000) 0.000======================= Grid point 10 (6/75) =======================q-point: ( 0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.237 ( 5.413 5.413 0.000) 7.655 0.401 ( 9.643 9.643 0.000) 13.637 0.512 ( 10.859 10.859 0.000) 15.358 0.796 ( 1.933 1.933 0.000) 2.733 0.810 ( 2.185 2.185 0.000) 3.091 0.866 ( 0.937 0.937 0.000) 1.325 1.018 ( -0.398 -0.398 0.000) 0.563 1.053 ( -0.310 -0.310 0.000) 0.438 1.133 ( 1.605 1.605 0.000) 2.269 2.415 ( 0.385 0.385 0.000) 0.545 3.053 ( -4.567 -4.567 0.000) 6.458 3.108 ( -1.487 -1.487 0.000) 2.102 3.179 ( 0.830 0.830 0.000) 1.173 3.219 ( 2.026 2.026 0.000) 2.865 3.248 ( 0.348 0.348 0.000) 0.492 3.482 ( 2.112 2.112 0.000) 2.987 3.536 ( -1.425 -1.425 0.000) 2.016 3.652 ( 0.956 0.956 0.000) 1.352 3.799 ( -0.957 -0.957 0.000) 1.353 3.817 ( -0.236 -0.236 0.000) 0.334 3.903 ( 0.545 0.545 0.000) 0.771======================= Grid point 11 (7/75) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.383 ( 8.073 0.031 0.000) 8.073 0.565 ( 7.181 9.659 0.000) 12.036 0.711 ( 7.640 3.396 0.000) 8.361 0.814 ( 1.549 3.674 0.000) 3.987 0.875 ( -0.432 1.828 0.000) 1.878 0.895 ( 4.899 0.615 0.000) 4.937 1.011 ( 0.247 -0.006 0.000) 0.247 1.058 ( 0.423 -1.866 0.000) 1.913 1.173 ( 2.414 0.724 0.000) 2.520 2.432 ( 1.465 0.836 0.000) 1.686 2.935 ( -6.923 -3.142 0.000) 7.603 3.076 ( -1.594 -1.791 0.000) 2.398 3.183 ( -0.186 1.861 0.000) 1.871 3.272 ( 3.143 1.826 0.000) 3.635 3.285 ( 2.510 -1.321 0.000) 2.836 3.492 ( -0.678 2.578 0.000) 2.665 3.514 ( -0.345 -0.450 0.000) 0.567 3.681 ( 1.342 -0.255 0.000) 1.366 3.772 ( -1.392 -0.661 0.000) 1.541 3.800 ( -1.249 0.858 0.000) 1.515 3.933 ( 2.006 -1.722 0.000) 2.644======================= Grid point 12 (8/75) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.531 ( 6.528 -0.035 0.000) 6.529 0.680 ( 3.843 7.664 0.000) 8.574 0.762 ( -0.234 -0.480 0.000) 0.534 0.848 ( -1.946 3.065 0.000) 3.631 0.887 ( 3.766 1.294 0.000) 3.982 0.986 ( 3.794 0.703 0.000) 3.858 1.027 ( 0.902 -0.954 0.000) 1.313 1.065 ( 0.336 -1.345 0.000) 1.386 1.221 ( 2.083 -0.231 0.000) 2.096 2.477 ( 2.964 1.111 0.000) 3.165 2.795 ( -6.638 -1.979 0.000) 6.927 3.050 ( -0.973 -2.121 0.000) 2.333 3.179 ( -0.157 2.139 0.000) 2.145 3.317 ( 1.197 -2.493 0.000) 2.765 3.343 ( 2.932 2.625 0.000) 3.935 3.480 ( -0.237 1.292 0.000) 1.314 3.515 ( 0.218 1.151 0.000) 1.172 3.684 ( -0.982 -2.298 0.000) 2.499 3.757 ( -0.275 0.684 0.000) 0.737 3.777 ( -0.779 1.226 0.000) 1.453 3.969 ( 1.353 -2.369 0.000) 2.728======================= Grid point 13 (9/75) =======================q-point: (-0.50 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.614 ( 0.000 2.337 0.000) 2.337 0.692 ( -0.000 0.646 0.000) 0.646 0.782 ( 0.000 2.432 0.000) 2.432 0.812 ( 0.000 4.246 0.000) 4.246 0.924 ( 0.000 -0.335 0.000) 0.335 1.028 ( 0.000 0.593 0.000) 0.593 1.034 ( -0.000 -2.131 0.000) 2.131 1.071 ( 0.000 -0.329 0.000) 0.329 1.244 ( 0.000 -0.613 0.000) 0.613 2.522 ( 0.000 1.144 0.000) 1.144 2.713 ( 0.000 -1.466 0.000) 1.466 3.040 ( 0.000 -2.250 0.000) 2.250 3.177 ( 0.000 2.268 0.000) 2.268 3.327 ( 0.000 -2.975 0.000) 2.975 3.376 ( 0.000 3.043 0.000) 3.043 3.480 ( 0.000 0.978 0.000) 0.978 3.518 ( 0.000 1.872 0.000) 1.872 3.669 ( 0.000 -3.562 0.000) 3.562 3.751 ( 0.000 1.422 0.000) 1.422 3.773 ( 0.000 1.178 0.000) 1.178 3.982 ( 0.000 -2.511 0.000) 2.511======================= Grid point 20 (10/75) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.418 ( 3.796 3.796 0.000) 5.368 0.728 ( 5.706 5.706 0.000) 8.070 0.787 ( 3.651 3.651 0.000) 5.163 0.854 ( 0.116 0.116 0.000) 0.163 0.916 ( 1.800 1.800 0.000) 2.545 0.943 ( 4.016 4.016 0.000) 5.679 1.018 ( -1.627 -1.627 0.000) 2.301 1.018 ( 0.786 0.786 0.000) 1.112 1.193 ( 1.303 1.303 0.000) 1.843 2.460 ( 1.968 1.968 0.000) 2.783 2.852 ( -5.002 -5.002 0.000) 7.074 3.030 ( -2.433 -2.433 0.000) 3.440 3.218 ( 1.137 1.137 0.000) 1.608 3.267 ( 0.327 0.327 0.000) 0.462 3.340 ( 3.869 3.869 0.000) 5.471 3.480 ( -1.204 -1.204 0.000) 1.703 3.535 ( 0.493 0.493 0.000) 0.697 3.696 ( 1.184 1.184 0.000) 1.675 3.746 ( -1.525 -1.525 0.000) 2.157 3.813 ( 0.053 0.053 0.000) 0.075 3.908 ( -0.480 -0.480 0.000) 0.679======================= Grid point 21 (11/75) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.524 ( 6.438 -0.193 0.000) 6.441 0.758 ( -3.201 0.484 0.000) 3.237 0.824 ( 1.538 3.780 0.000) 4.080 0.887 ( 2.554 1.436 0.000) 2.930 0.934 ( 0.209 3.765 0.000) 3.771 0.980 ( -0.883 -2.642 0.000) 2.786 1.014 ( 1.774 -0.291 0.000) 1.797 1.061 ( 2.605 2.320 0.000) 3.488 1.221 ( 1.272 0.297 0.000) 1.306 2.510 ( 3.061 2.247 0.000) 3.798 2.747 ( -5.168 -2.657 0.000) 5.811 2.990 ( -1.480 -3.591 0.000) 3.884 3.227 ( 0.178 2.376 0.000) 2.382 3.279 ( 0.441 -1.293 0.000) 1.366 3.415 ( 3.335 4.137 0.000) 5.314 3.464 ( -0.427 -0.989 0.000) 1.077 3.546 ( 1.225 0.122 0.000) 1.231 3.668 ( -3.362 1.155 0.000) 3.555 3.755 ( 1.580 -1.064 0.000) 1.905 3.801 ( -0.966 1.276 0.000) 1.600 3.912 ( 0.522 -3.019 0.000) 3.064======================= Grid point 22 (12/75) =======================q-point: (-0.50 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.649 ( 0.000 -3.468 0.000) 3.468 0.662 ( -0.000 2.301 0.000) 2.301 0.843 ( 0.000 0.429 0.000) 0.429 0.914 ( -0.000 5.259 0.000) 5.259 0.933 ( 0.000 2.365 0.000) 2.365 0.971 ( 0.000 -3.939 0.000) 3.939 1.032 ( 0.000 -0.525 0.000) 0.525 1.090 ( 0.000 2.793 0.000) 2.793 1.235 ( 0.000 -0.132 0.000) 0.132 2.556 ( 0.000 2.327 0.000) 2.327 2.680 ( 0.000 -1.648 0.000) 1.648 2.975 ( 0.000 -4.053 0.000) 4.053 3.229 ( 0.000 2.615 0.000) 2.615 3.282 ( 0.000 -1.723 0.000) 1.723 3.455 ( 0.000 4.563 0.000) 4.563 3.457 ( -0.000 -1.501 0.000) 1.501 3.587 ( -0.000 3.499 0.000) 3.499 3.604 ( 0.000 -2.653 0.000) 2.653 3.779 ( -0.000 -0.574 0.000) 0.574 3.783 ( 0.000 1.683 0.000) 1.683 3.918 ( 0.000 -3.675 0.000) 3.675======================= Grid point 30 (13/75) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.546 ( 2.662 2.662 0.000) 3.765 0.767 ( -1.061 -1.061 0.000) 1.501 0.792 ( -2.703 -2.703 0.000) 3.823 0.915 ( -2.962 -2.962 0.000) 4.188 0.960 ( 3.168 3.168 0.000) 4.481 1.000 ( 1.748 1.748 0.000) 2.472 1.010 ( 0.732 0.732 0.000) 1.035 1.122 ( 2.732 2.732 0.000) 3.864 1.231 ( 0.585 0.585 0.000) 0.827 2.563 ( 2.958 2.958 0.000) 4.183 2.694 ( -2.669 -2.669 0.000) 3.774 2.923 ( -2.819 -2.819 0.000) 3.986 3.261 ( -0.604 -0.604 0.000) 0.854 3.261 ( 0.898 0.898 0.000) 1.271 3.440 ( -0.442 -0.442 0.000) 0.625 3.514 ( 4.298 4.298 0.000) 6.078 3.537 ( -0.071 -0.071 0.000) 0.100 3.689 ( -1.254 -1.254 0.000) 1.774 3.732 ( 0.309 0.309 0.000) 0.436 3.819 ( 0.198 0.198 0.000) 0.281 3.862 ( -1.634 -1.634 0.000) 2.312======================= Grid point 31 (14/75) =======================q-point: (-0.50 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.599 ( 0.000 -0.974 0.000) 0.974 0.705 ( -0.000 2.111 0.000) 2.111 0.790 ( 0.000 -4.140 0.000) 4.140 0.881 ( 0.000 -4.262 0.000) 4.262 0.990 ( -0.000 2.021 0.000) 2.021 1.007 ( 0.000 3.294 0.000) 3.294 1.030 ( 0.000 0.546 0.000) 0.546 1.150 ( 0.000 2.597 0.000) 2.597 1.238 ( 0.000 0.313 0.000) 0.313 2.609 ( -0.000 2.751 0.000) 2.751 2.653 ( 0.000 -0.966 0.000) 0.966 2.893 ( 0.000 -3.863 0.000) 3.863 3.254 ( 0.000 -1.103 0.000) 1.103 3.269 ( 0.000 1.227 0.000) 1.227 3.436 ( 0.000 -0.637 0.000) 0.637 3.530 ( 0.000 1.642 0.000) 1.642 3.590 ( -0.000 2.515 0.000) 2.515 3.642 ( 0.000 1.884 0.000) 1.884 3.749 ( -0.000 -2.616 0.000) 2.616 3.812 ( 0.000 1.113 0.000) 1.113 3.851 ( -0.000 -2.693 0.000) 2.693======================= Grid point 44 (15/75) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.600 ( 0.000 0.000 0.000) 0.000 0.735 ( 0.000 0.000 0.000) 0.000 0.735 ( 0.000 0.000 0.000) 0.000 0.827 ( 0.000 0.000 0.000) 0.000 1.007 ( 0.000 0.000 0.000) 0.000 1.040 ( 0.000 0.000 0.000) 0.000 1.040 ( 0.000 0.000 0.000) 0.000 1.178 ( 0.000 0.000 0.000) 0.000 1.242 ( 0.000 0.000 0.000) 0.000 2.643 ( 0.000 0.000 0.000) 0.000 2.643 ( 0.000 0.000 0.000) 0.000 2.847 ( 0.000 0.000 0.000) 0.000 3.242 ( 0.000 0.000 0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.430 ( 0.000 0.000 0.000) 0.000 3.538 ( 0.000 0.000 0.000) 0.000 3.660 ( 0.000 0.000 0.000) 0.000 3.660 ( 0.000 0.000 0.000) 0.000 3.688 ( 0.000 0.000 0.000) 0.000 3.824 ( 0.000 0.000 0.000) 0.000 3.824 ( 0.000 0.000 0.000) 0.000======================= Grid point 81 (16/75) =======================q-point: ( 0.00 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.249 ( 0.000 0.000 11.898) 11.898 0.249 ( 0.000 0.000 11.898) 11.898 0.384 ( 0.000 0.000 18.432) 18.432 0.768 ( 0.000 0.000 1.593) 1.593 0.768 ( 0.000 0.000 1.593) 1.593 0.887 ( 0.000 0.000 3.952) 3.952 1.047 ( 0.000 0.000 -0.904) 0.904 1.047 ( 0.000 0.000 -0.904) 0.904 1.094 ( 0.000 0.000 2.374) 2.374 2.398 ( 0.000 0.000 -1.216) 1.216 3.143 ( 0.000 0.000 -0.839) 0.839 3.143 ( 0.000 0.000 -0.839) 0.839 3.145 ( 0.000 0.000 -3.271) 3.271 3.279 ( 0.000 0.000 2.236) 2.236 3.279 ( 0.000 0.000 2.236) 2.236 3.388 ( 0.000 0.000 -2.372) 2.372 3.586 ( 0.000 0.000 1.381) 1.381 3.681 ( 0.000 0.000 0.786) 0.786 3.803 ( 0.000 0.000 -1.030) 1.030 3.803 ( 0.000 0.000 -1.030) 1.030 3.848 ( 0.000 0.000 1.810) 1.810======================= Grid point 82 (17/75) =======================q-point: ( 0.12 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.209 ( 3.559 0.000 6.036) 7.008 0.394 ( 8.310 0.000 10.050) 13.040 0.565 ( 11.640 0.000 12.718) 17.241 0.774 ( 0.521 0.000 1.358) 1.454 0.792 ( 2.092 0.000 0.108) 2.095 0.899 ( 0.846 0.000 3.615) 3.713 1.030 ( -1.037 0.000 0.286) 1.076 1.059 ( 0.707 0.000 -0.924) 1.163 1.122 ( 2.454 0.000 1.495) 2.873 2.403 ( 0.509 0.000 -0.895) 1.030 3.084 ( -5.302 0.000 -1.528) 5.517 3.127 ( -1.183 0.000 -0.887) 1.479 3.163 ( 0.574 0.000 -1.995) 2.076 3.219 ( -1.920 0.000 3.661) 4.134 3.298 ( 1.834 0.000 2.187) 2.854 3.417 ( 1.441 0.000 -1.245) 1.904 3.567 ( -1.586 0.000 1.115) 1.939 3.652 ( 0.059 0.000 0.274) 0.280 3.795 ( -0.861 0.000 -0.931) 1.268 3.834 ( -1.016 0.000 1.399) 1.729 3.881 ( 3.871 0.000 -1.585) 4.182======================= Grid point 83 (18/75) =======================q-point: ( 0.25 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.363 ( 9.572 0.000 -3.550) 10.209 0.532 ( 5.895 0.000 9.958) 11.572 0.763 ( 5.917 0.000 5.035) 7.769 0.792 ( 2.446 0.000 2.636) 3.596 0.845 ( 3.405 0.000 -0.935) 3.531 0.901 ( -0.724 0.000 2.426) 2.532 1.026 ( 0.714 0.000 0.041) 0.716 1.069 ( 0.450 0.000 -0.495) 0.669 1.181 ( 3.267 0.000 1.418) 3.562 2.424 ( 1.798 0.000 -0.014) 1.798 2.953 ( -7.475 0.000 -1.307) 7.589 3.103 ( -1.013 0.000 0.412) 1.093 3.155 ( -0.840 0.000 -0.908) 1.237 3.234 ( 2.319 0.000 -0.445) 2.362 3.344 ( 2.564 0.000 2.133) 3.335 3.434 ( 0.250 0.000 -0.300) 0.390 3.539 ( -0.895 0.000 0.773) 1.182 3.673 ( 1.506 0.000 -1.169) 1.907 3.769 ( -1.673 0.000 -1.179) 2.047 3.805 ( -1.737 0.000 1.699) 2.430 3.946 ( 2.783 0.000 -0.810) 2.899======================= Grid point 84 (19/75) =======================q-point: ( 0.38 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.542 ( 8.007 0.000 -3.283) 8.654 0.627 ( 3.676 0.000 7.314) 8.186 0.791 ( 0.247 0.000 2.353) 2.366 0.807 ( -3.122 0.000 0.064) 3.123 0.907 ( 1.724 0.000 -3.747) 4.125 0.938 ( 4.147 0.000 3.719) 5.570 1.035 ( -0.221 0.000 -2.922) 2.930 1.088 ( 1.444 0.000 1.785) 2.296 1.241 ( 2.433 0.000 1.234) 2.728 2.478 ( 3.532 0.000 1.108) 3.701 2.803 ( -7.183 0.000 -1.131) 7.272 3.089 ( -0.394 0.000 1.599) 1.647 3.140 ( -0.642 0.000 -1.656) 1.776 3.281 ( 1.952 0.000 -2.288) 3.007 3.390 ( 1.921 0.000 1.983) 2.761 3.431 ( -0.275 0.000 0.333) 0.432 3.535 ( 0.377 0.000 1.167) 1.227 3.694 ( 0.253 0.000 -1.962) 1.979 3.739 ( -0.850 0.000 -1.491) 1.716 3.770 ( -1.624 0.000 1.805) 2.428 3.990 ( 1.565 0.000 -0.467) 1.633======================= Grid point 85 (20/75) =======================q-point: (-0.50 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.637 ( 0.000 0.000 3.419) 3.419 0.689 ( 0.000 0.000 1.597) 1.597 0.733 ( -0.000 0.000 -2.032) 2.032 0.793 ( 0.000 0.000 2.981) 2.981 0.929 ( 0.000 0.000 -4.315) 4.315 0.981 ( 0.000 0.000 2.231) 2.231 1.028 ( 0.000 0.000 -4.132) 4.132 1.106 ( 0.000 0.000 2.214) 2.214 1.267 ( 0.000 0.000 1.098) 1.098 2.532 ( 0.000 0.000 2.098) 2.098 2.711 ( 0.000 0.000 -1.530) 1.530 3.086 ( 0.000 0.000 2.280) 2.280 3.133 ( 0.000 0.000 -2.188) 2.188 3.301 ( 0.000 0.000 -3.072) 3.072 3.414 ( 0.000 0.000 2.282) 2.282 3.425 ( 0.000 0.000 0.134) 0.134 3.542 ( 0.000 0.000 1.905) 1.905 3.689 ( 0.000 0.000 -3.031) 3.031 3.739 ( 0.000 0.000 -0.934) 0.934 3.749 ( -0.000 0.000 1.657) 1.657 4.006 ( 0.000 0.000 -0.383) 0.383======================= Grid point 91 (21/75) =======================q-point: ( 0.12 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.274 ( 5.120 5.120 1.418) 7.378 0.333 ( 3.333 3.333 7.920) 9.216 0.731 ( 8.527 8.527 10.255) 15.830 0.782 ( 0.562 0.562 -0.299) 0.849 0.807 ( 1.929 1.929 0.356) 2.751 0.913 ( 1.042 1.042 3.175) 3.501 1.032 ( -0.421 -0.421 0.552) 0.812 1.048 ( -0.108 -0.108 -0.373) 0.403 1.147 ( 2.128 2.128 1.576) 3.397 2.410 ( 0.752 0.752 -0.537) 1.191 3.044 ( -4.379 -4.379 -0.711) 6.234 3.094 ( -1.711 -1.711 -1.742) 2.981 3.182 ( 1.020 1.020 -1.756) 2.273 3.232 ( 0.256 0.256 3.237) 3.257 3.266 ( 0.119 0.119 1.619) 1.628 3.462 ( 2.281 2.281 -1.661) 3.628 3.551 ( -1.356 -1.356 1.111) 2.216 3.655 ( 0.650 0.650 0.258) 0.955 3.788 ( -0.881 -0.881 -1.082) 1.650 3.835 ( -0.441 -0.441 1.641) 1.755 3.889 ( 1.349 1.349 -1.060) 2.183======================= Grid point 92 (22/75) =======================q-point: ( 0.25 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.420 ( 8.248 5.033 -5.430) 11.084 0.465 ( 7.949 -3.000 5.530) 10.137 0.783 ( -0.264 0.840 -0.209) 0.905 0.828 ( 2.418 1.278 0.628) 2.806 0.887 ( 3.733 4.025 2.910) 6.213 0.927 ( 0.923 2.128 3.385) 4.103 1.025 ( 0.349 0.199 0.273) 0.486 1.053 ( 0.281 -1.332 0.014) 1.361 1.199 ( 2.963 1.750 2.424) 4.209 2.436 ( 2.024 1.225 0.373) 2.395 2.927 ( -6.914 -2.581 -0.662) 7.410 3.069 ( -0.983 -2.603 -0.868) 2.914 3.183 ( -0.576 1.950 -0.519) 2.098 3.254 ( 2.232 1.800 -0.811) 2.980 3.299 ( 2.001 -2.363 1.508) 3.445 3.488 ( 0.546 3.027 -0.535) 3.122 3.528 ( -0.632 -0.960 0.948) 1.490 3.676 ( 1.121 0.551 -0.375) 1.304 3.760 ( -1.796 -0.892 -1.173) 2.323 3.815 ( -1.294 0.786 1.347) 2.026 3.929 ( 2.236 -1.420 -0.414) 2.680======================= Grid point 93 (23/75) =======================q-point: ( 0.38 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.554 ( 5.110 0.714 -0.877) 5.234 0.624 ( 7.590 0.269 -0.479) 7.610 0.768 ( -1.239 -0.820 0.112) 1.490 0.843 ( -1.941 2.636 0.808) 3.371 0.903 ( 0.854 -0.162 -3.472) 3.579 0.980 ( 2.469 2.032 2.820) 4.263 1.031 ( -0.320 0.046 -2.111) 2.135 1.067 ( 1.204 -1.866 1.589) 2.731 1.254 ( 2.221 1.405 2.730) 3.789 2.492 ( 3.517 1.411 1.409) 4.043 2.787 ( -6.731 -1.463 -0.612) 6.915 3.054 ( -0.487 -2.832 0.161) 2.878 3.172 ( -0.454 2.373 -0.712) 2.519 3.299 ( 1.860 1.706 -2.881) 3.830 3.330 ( 1.125 -3.078 1.069) 3.447 3.496 ( 0.585 3.156 0.721) 3.290 3.528 ( 0.409 -0.363 1.172) 1.293 3.686 ( -0.150 -0.934 0.050) 0.948 3.723 ( -1.685 -0.276 -2.163) 2.756 3.794 ( -0.611 1.412 0.976) 1.822 3.967 ( 1.414 -2.191 -0.243) 2.619======================= Grid point 94 (24/75) =======================q-point: (-0.50 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.610 ( 0.000 -0.059 -0.025) 0.064 0.734 ( 0.000 -0.133 1.044) 1.052 0.746 ( -0.000 -0.972 -1.465) 1.758 0.788 ( -0.000 4.007 -0.063) 4.007 0.918 ( 0.000 -0.984 -3.962) 4.083 1.008 ( 0.000 1.452 2.381) 2.789 1.021 ( 0.000 -0.450 -3.985) 4.010 1.082 ( 0.000 -2.124 1.548) 2.629 1.277 ( 0.000 1.219 2.690) 2.953 2.546 ( 0.000 1.375 2.326) 2.702 2.700 ( 0.000 -0.979 -1.040) 1.429 3.049 ( 0.000 -2.925 0.621) 2.990 3.167 ( 0.000 2.526 -0.934) 2.693 3.317 ( 0.000 1.191 -3.073) 3.296 3.343 ( 0.000 -2.909 0.282) 2.922 3.506 ( 0.000 3.831 0.921) 3.940 3.533 ( 0.000 -0.507 1.845) 1.913 3.681 ( 0.000 -2.789 0.989) 2.960 3.704 ( 0.000 0.858 -3.222) 3.334 3.789 ( 0.000 1.738 0.606) 1.841 3.981 ( 0.000 -2.366 -0.206) 2.375======================= Grid point 101 (25/75) =======================q-point: ( 0.25 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.459 ( 2.825 2.825 3.822) 5.529 0.548 ( 6.753 6.753 -9.327) 13.349 0.799 ( 0.057 0.057 -3.262) 3.263 0.842 ( 0.957 0.957 -0.871) 1.610 0.944 ( 0.291 0.291 0.494) 0.643 0.948 ( 1.084 1.084 0.918) 1.786 1.024 ( -1.256 -1.256 0.805) 1.950 1.046 ( 1.346 1.346 1.301) 2.306 1.247 ( 2.832 2.832 4.848) 6.288 2.472 ( 2.436 2.436 1.218) 3.654 2.853 ( -4.716 -4.716 0.212) 6.673 3.019 ( -2.113 -2.113 -1.055) 3.169 3.213 ( 0.777 0.777 -0.898) 1.419 3.275 ( 0.072 0.072 0.704) 0.712 3.298 ( 2.354 2.354 -2.236) 4.011 3.511 ( -0.301 -0.301 1.727) 1.779 3.525 ( 0.776 0.776 -0.877) 1.404 3.698 ( 1.269 1.269 0.214) 1.808 3.733 ( -1.679 -1.679 -1.220) 2.670 3.825 ( -0.077 -0.077 1.034) 1.039 3.907 ( -0.390 -0.390 -0.074) 0.556======================= Grid point 102 (26/75) =======================q-point: ( 0.38 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.546 ( 5.261 -0.775 2.072) 5.707 0.666 ( 4.223 3.259 -7.516) 9.217 0.773 ( -2.008 0.794 -2.999) 3.695 0.870 ( 1.292 0.077 -2.316) 2.653 0.922 ( -1.693 1.968 -1.605) 3.052 0.967 ( 0.439 -2.384 -1.968) 3.122 1.010 ( -0.008 -2.254 0.383) 2.287 1.063 ( 0.299 0.965 -0.274) 1.046 1.298 ( 2.025 2.866 5.981) 6.934 2.531 ( 3.406 2.477 1.941) 4.638 2.751 ( -5.206 -2.068 0.462) 5.621 2.989 ( -0.995 -3.529 -0.176) 3.671 3.218 ( -0.064 1.954 -1.139) 2.263 3.284 ( 0.414 -1.645 0.399) 1.743 3.339 ( 1.535 2.022 -4.192) 4.901 3.518 ( 0.863 0.618 2.245) 2.483 3.540 ( 1.184 0.307 -0.492) 1.319 3.678 ( -2.705 0.203 0.477) 2.754 3.727 ( 0.353 0.438 -1.653) 1.746 3.817 ( -0.347 0.834 0.868) 1.253 3.913 ( 0.578 -2.968 0.072) 3.025======================= Grid point 103 (27/75) =======================q-point: (-0.50 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.631 ( 0.000 0.846 -1.453) 1.681 0.671 ( -0.000 -2.818 0.640) 2.890 0.766 ( 0.000 1.501 -5.663) 5.859 0.881 ( -0.000 3.435 -2.348) 4.161 0.898 ( 0.000 -0.095 -3.845) 3.846 0.972 ( 0.000 -3.662 -1.620) 4.004 1.014 ( 0.000 -1.582 -1.482) 2.167 1.064 ( -0.000 0.347 -1.015) 1.072 1.319 ( 0.000 2.842 6.094) 6.724 2.584 ( 0.000 2.374 2.604) 3.524 2.680 ( 0.000 -0.966 0.096) 0.971 2.979 ( 0.000 -4.010 0.294) 4.020 3.217 ( 0.000 2.176 -1.313) 2.541 3.288 ( 0.000 -2.050 0.455) 2.100 3.354 ( 0.000 1.610 -4.868) 5.127 3.528 ( 0.000 0.402 2.061) 2.100 3.565 ( 0.000 1.646 -0.808) 1.834 3.637 ( 0.000 -0.917 1.569) 1.818 3.729 ( 0.000 1.233 -2.186) 2.510 3.814 ( 0.000 0.836 0.831) 1.179 3.920 ( 0.000 -3.609 0.124) 3.611======================= Grid point 111 (28/75) =======================q-point: ( 0.38 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.556 ( 2.061 2.061 1.068) 3.104 0.719 ( 1.190 1.190 -4.954) 5.232 0.759 ( -2.038 -2.038 -2.993) 4.155 0.891 ( 2.056 2.056 -5.488) 6.210 0.903 ( -2.744 -2.744 -1.250) 4.077 0.956 ( 0.300 0.300 -3.947) 3.970 0.986 ( 0.183 0.183 -1.508) 1.530 1.067 ( -0.507 -0.507 -3.247) 3.326 1.351 ( 2.122 2.122 7.613) 8.183 2.586 ( 2.949 2.949 2.133) 4.685 2.707 ( -2.422 -2.422 1.255) 3.648 2.927 ( -2.434 -2.434 0.388) 3.464 3.243 ( 0.580 0.580 -1.916) 2.084 3.261 ( -0.710 -0.710 0.052) 1.006 3.370 ( 0.955 0.955 -4.478) 4.677 3.535 ( 0.003 0.003 -0.219) 0.219 3.554 ( 2.463 2.463 1.584) 3.826 3.671 ( -1.322 -1.322 -1.708) 2.533 3.738 ( 0.442 0.442 0.644) 0.898 3.827 ( 0.120 0.120 0.661) 0.682 3.865 ( -1.511 -1.511 0.254) 2.152======================= Grid point 112 (29/75) =======================q-point: (-0.50 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.601 ( 0.000 -1.312 0.153) 1.321 0.688 ( -0.000 2.126 -1.749) 2.753 0.757 ( 0.000 -2.498 -3.279) 4.122 0.869 ( 0.000 -3.725 -1.412) 3.984 0.922 ( -0.000 1.241 -6.539) 6.656 0.953 ( 0.000 2.629 -4.133) 4.898 0.996 ( 0.000 -0.137 -3.324) 3.327 1.057 ( -0.000 -1.209 -4.556) 4.714 1.373 ( 0.000 2.198 7.888) 8.189 2.633 ( -0.000 2.378 2.283) 3.297 2.666 ( 0.000 -0.440 1.256) 1.331 2.901 ( 0.000 -3.462 0.856) 3.566 3.246 ( 0.000 0.750 -1.962) 2.100 3.255 ( 0.000 -1.154 -0.215) 1.174 3.378 ( 0.000 0.749 -4.249) 4.314 3.535 ( 0.000 0.072 -0.006) 0.072 3.600 ( -0.000 2.548 0.064) 2.548 3.638 ( 0.000 0.345 -0.747) 0.823 3.741 ( -0.000 -0.428 0.151) 0.454 3.826 ( 0.000 0.373 0.794) 0.877 3.853 ( -0.000 -2.594 0.345) 2.616======================= Grid point 125 (30/75) =======================q-point: (-0.50 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.595 ( 0.000 0.000 -0.478) 0.478 0.718 ( 0.000 0.000 -1.646) 1.646 0.718 ( 0.000 0.000 -1.646) 1.646 0.816 ( 0.000 0.000 -1.096) 1.096 0.939 ( 0.000 0.000 -6.760) 6.760 0.998 ( 0.000 0.000 -4.040) 4.040 0.998 ( 0.000 0.000 -4.040) 4.040 1.028 ( -0.000 -0.000 -7.644) 7.644 1.396 ( 0.000 0.000 8.230) 8.230 2.662 ( 0.000 0.000 1.762) 1.762 2.662 ( 0.000 0.000 1.762) 1.762 2.862 ( 0.000 0.000 1.431) 1.431 3.241 ( 0.000 0.000 -0.084) 0.084 3.254 ( 0.000 0.000 -2.510) 2.510 3.385 ( 0.000 0.000 -3.739) 3.739 3.535 ( 0.000 0.000 -0.212) 0.212 3.642 ( 0.000 0.000 -1.821) 1.821 3.642 ( 0.000 0.000 -1.821) 1.821 3.720 ( 0.000 0.000 2.582) 2.582 3.830 ( 0.000 0.000 0.541) 0.541 3.830 ( 0.000 0.000 0.541) 0.541======================= Grid point 162 (31/75) =======================q-point: ( 0.00 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.465 ( 0.000 0.000 9.633) 9.633 0.465 ( 0.000 0.000 9.633) 9.633 0.718 ( 0.000 0.000 14.725) 14.725 0.803 ( 0.000 0.000 1.465) 1.465 0.803 ( 0.000 0.000 1.465) 1.465 0.983 ( 0.000 0.000 5.033) 5.033 1.025 ( 0.000 0.000 -1.225) 1.225 1.025 ( 0.000 0.000 -1.225) 1.225 1.151 ( 0.000 0.000 2.958) 2.958 2.369 ( 0.000 0.000 -1.584) 1.584 3.064 ( 0.000 0.000 -4.449) 4.449 3.124 ( 0.000 0.000 -0.996) 0.996 3.124 ( 0.000 0.000 -0.996) 0.996 3.333 ( 0.000 0.000 -2.852) 2.852 3.337 ( 0.000 0.000 3.333) 3.333 3.337 ( 0.000 0.000 3.333) 3.333 3.617 ( 0.000 0.000 1.589) 1.589 3.700 ( 0.000 0.000 1.017) 1.017 3.774 ( 0.000 0.000 -1.785) 1.785 3.774 ( 0.000 0.000 -1.785) 1.785 3.889 ( 0.000 0.000 2.059) 2.059======================= Grid point 163 (32/75) =======================q-point: ( 0.12 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.399 ( -4.104 0.000 10.536) 11.307 0.565 ( 7.688 0.000 7.480) 10.727 0.783 ( 1.799 0.000 4.478) 4.826 0.804 ( 1.513 0.000 3.735) 4.030 0.829 ( 3.752 0.000 5.083) 6.318 0.967 ( -0.854 0.000 2.360) 2.510 1.019 ( -0.563 0.000 -1.050) 1.191 1.047 ( 1.251 0.000 0.285) 1.283 1.165 ( 1.570 0.000 2.296) 2.782 2.381 ( 1.344 0.000 -1.097) 1.734 3.036 ( -3.641 0.000 -3.180) 4.834 3.092 ( -1.811 0.000 -1.907) 2.630 3.134 ( 0.880 0.000 -0.834) 1.212 3.280 ( -2.548 0.000 1.898) 3.178 3.357 ( 1.910 0.000 3.427) 3.923 3.390 ( 2.486 0.000 -0.584) 2.553 3.589 ( -2.556 0.000 0.948) 2.726 3.657 ( -1.448 0.000 0.036) 1.449 3.770 ( -0.692 0.000 -1.451) 1.608 3.839 ( 3.365 0.000 -1.007) 3.513 3.882 ( -0.102 0.000 1.591) 1.594======================= Grid point 164 (33/75) =======================q-point: ( 0.25 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.374 ( 2.414 0.000 4.850) 5.418 0.698 ( 4.968 0.000 6.149) 7.905 0.784 ( 0.138 0.000 -0.783) 0.795 0.841 ( 1.790 0.000 2.634) 3.184 0.900 ( -0.363 0.000 2.988) 3.010 0.964 ( 1.363 0.000 2.235) 2.618 1.003 ( -0.685 0.000 -0.251) 0.730 1.072 ( 1.725 0.000 0.461) 1.785 1.210 ( 2.691 0.000 1.155) 2.929 2.425 ( 3.141 0.000 0.139) 3.144 2.925 ( -6.783 0.000 -1.179) 6.885 3.072 ( -0.517 0.000 -3.193) 3.235 3.149 ( 0.388 0.000 0.415) 0.568 3.244 ( -0.931 0.000 0.860) 1.267 3.403 ( 2.381 0.000 3.425) 4.171 3.427 ( 1.313 0.000 0.020) 1.313 3.543 ( -1.435 0.000 -0.309) 1.468 3.655 ( 0.890 0.000 -0.827) 1.215 3.740 ( -2.242 0.000 -1.330) 2.607 3.843 ( -1.479 0.000 1.863) 2.379 3.926 ( 2.971 0.000 -1.198) 3.203======================= Grid point 165 (34/75) =======================q-point: ( 0.38 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.483 ( 7.642 0.000 -1.477) 7.783 0.755 ( 1.269 0.000 3.039) 3.293 0.793 ( -1.254 0.000 -0.767) 1.470 0.832 ( -3.143 0.000 -1.193) 3.362 0.877 ( 1.336 0.000 4.636) 4.825 0.952 ( -1.862 0.000 -4.510) 4.879 1.028 ( 1.709 0.000 3.765) 4.135 1.113 ( 1.899 0.000 0.676) 2.016 1.260 ( 2.042 0.000 0.469) 2.095 2.506 ( 4.946 0.000 1.573) 5.190 2.785 ( -7.106 0.000 -0.364) 7.115 3.067 ( -0.088 0.000 -3.754) 3.755 3.147 ( -0.392 0.000 2.344) 2.377 3.240 ( 0.159 0.000 -1.892) 1.899 3.429 ( 0.277 0.000 1.123) 1.157 3.454 ( 1.298 0.000 2.486) 2.805 3.546 ( 1.654 0.000 -0.225) 1.669 3.669 ( -1.163 0.000 -0.239) 1.187 3.697 ( -0.491 0.000 -2.573) 2.619 3.809 ( -1.782 0.000 1.899) 2.604 3.973 ( 1.671 0.000 -1.278) 2.104======================= Grid point 166 (35/75) =======================q-point: (-0.50 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.615 ( 0.000 0.000 -3.748) 3.748 0.699 ( -0.000 0.000 -0.189) 0.189 0.771 ( 0.000 0.000 2.153) 2.153 0.830 ( 0.000 0.000 -3.075) 3.075 0.890 ( 0.000 0.000 5.859) 5.859 0.929 ( 0.000 0.000 -5.518) 5.518 1.045 ( 0.000 0.000 3.037) 3.037 1.133 ( 0.000 0.000 0.673) 0.673 1.281 ( 0.000 0.000 0.222) 0.222 2.590 ( 0.000 0.000 3.600) 3.600 2.679 ( 0.000 0.000 -1.484) 1.484 3.067 ( 0.000 0.000 -4.126) 4.126 3.142 ( 0.000 0.000 3.071) 3.071 3.241 ( 0.000 0.000 -2.936) 2.936 3.431 ( 0.000 0.000 0.630) 0.630 3.467 ( 0.000 0.000 2.659) 2.659 3.581 ( 0.000 0.000 1.708) 1.708 3.630 ( 0.000 0.000 -2.587) 2.587 3.708 ( 0.000 0.000 -1.827) 1.827 3.786 ( 0.000 0.000 1.850) 1.850 3.989 ( 0.000 0.000 -1.280) 1.280======================= Grid point 172 (36/75) =======================q-point: ( 0.12 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.428 ( -1.732 -1.732 10.347) 10.633 0.500 ( 1.450 1.450 8.150) 8.404 0.795 ( -0.560 -0.560 1.290) 1.514 0.809 ( 0.489 0.489 1.022) 1.234 0.906 ( 5.458 5.458 6.283) 9.953 0.954 ( -0.785 -0.785 0.568) 1.248 1.024 ( -0.286 -0.286 -1.233) 1.298 1.051 ( 0.564 0.564 0.961) 1.249 1.192 ( 2.633 2.633 2.468) 4.468 2.397 ( 1.629 1.629 -0.598) 2.380 3.030 ( -3.953 -3.953 -0.586) 5.621 3.036 ( -1.108 -1.108 -3.608) 3.934 3.152 ( 0.978 0.978 -1.081) 1.755 3.295 ( -0.261 -0.261 0.741) 0.828 3.308 ( -1.066 -1.066 3.971) 4.248 3.436 ( 2.532 2.532 -0.321) 3.595 3.568 ( -1.721 -1.721 0.387) 2.465 3.661 ( 0.311 0.311 0.378) 0.580 3.758 ( -0.892 -0.892 -1.856) 2.244 3.869 ( 2.042 2.042 -0.924) 3.031 3.872 ( -0.705 -0.705 1.830) 2.084======================= Grid point 173 (37/75) =======================q-point: ( 0.25 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.398 ( 1.763 2.109 4.004) 4.857 0.604 ( 5.867 -5.856 6.932) 10.806 0.778 ( -0.671 -0.726 -0.313) 1.037 0.821 ( 0.409 -1.086 0.669) 1.339 0.931 ( -1.684 0.995 0.091) 1.958 0.963 ( -0.486 -0.448 -0.331) 0.740 1.026 ( 1.216 1.348 0.005) 1.815 1.064 ( 0.835 -0.804 0.823) 1.422 1.256 ( 3.379 4.275 2.864) 6.156 2.446 ( 3.310 2.079 0.607) 3.955 2.914 ( -6.575 -1.277 -0.433) 6.712 3.034 ( 0.034 -2.887 -2.488) 3.811 3.165 ( 0.292 1.058 -0.691) 1.298 3.259 ( -1.137 1.349 0.715) 1.904 3.336 ( 1.578 -3.467 1.984) 4.295 3.480 ( 1.901 2.221 0.104) 2.925 3.536 ( -1.014 -0.619 -0.125) 1.195 3.672 ( 0.809 1.584 -0.083) 1.780 3.730 ( -2.038 -1.010 -1.638) 2.803 3.846 ( -1.488 0.258 1.605) 2.204 3.917 ( 2.340 -0.759 -0.757) 2.574======================= Grid point 174 (38/75) =======================q-point: ( 0.38 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.492 ( 6.572 0.955 -2.076) 6.958 0.692 ( 2.314 -4.704 4.107) 6.659 0.774 ( 0.374 -2.365 -0.775) 2.517 0.824 ( -0.108 -1.626 -0.963) 1.893 0.871 ( -3.642 1.494 0.547) 3.974 0.939 ( -1.405 -1.206 -4.499) 4.865 1.047 ( 0.722 -0.152 0.832) 1.112 1.085 ( 0.969 -2.317 0.236) 2.523 1.311 ( 2.046 4.644 2.789) 5.790 2.527 ( 4.728 1.992 1.877) 5.463 2.781 ( -6.664 -0.379 0.210) 6.678 3.036 ( 0.125 -2.586 -2.229) 3.416 3.163 ( -0.303 1.198 0.252) 1.261 3.251 ( -0.014 1.024 -1.882) 2.143 3.358 ( 0.652 -3.777 1.508) 4.119 3.508 ( 0.884 2.016 0.441) 2.245 3.543 ( 1.532 -0.233 0.217) 1.565 3.678 ( -2.451 -0.081 -1.398) 2.823 3.691 ( 0.466 0.571 -0.348) 0.815 3.817 ( -1.358 0.653 1.257) 1.962 3.956 ( 1.424 -1.645 -0.900) 2.355======================= Grid point 175 (39/75) =======================q-point: (-0.50 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.593 ( 0.000 -1.381 -2.367) 2.741 0.684 ( 0.000 -1.153 -0.864) 1.441 0.786 ( 0.000 -0.553 -1.344) 1.453 0.820 ( 0.000 -0.978 0.907) 1.334 0.831 ( -0.000 -2.842 0.660) 2.918 0.921 ( -0.000 -0.818 -5.364) 5.426 1.055 ( 0.000 -0.677 1.062) 1.259 1.095 ( 0.000 -3.234 -0.200) 3.241 1.332 ( 0.000 4.566 2.634) 5.272 2.608 ( 0.000 1.658 3.653) 4.012 2.681 ( 0.000 0.201 -0.758) 0.785 3.038 ( 0.000 -2.483 -2.219) 3.330 3.160 ( 0.000 1.300 0.636) 1.447 3.251 ( 0.000 0.916 -2.968) 3.106 3.364 ( 0.000 -3.833 1.306) 4.050 3.518 ( 0.000 2.161 0.434) 2.204 3.568 ( 0.000 -0.753 1.322) 1.521 3.641 ( 0.000 0.148 -2.836) 2.840 3.699 ( 0.000 0.216 0.718) 0.749 3.801 ( 0.000 1.091 0.743) 1.320 3.970 ( 0.000 -1.877 -0.944) 2.101======================= Grid point 182 (40/75) =======================q-point: ( 0.25 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.446 ( 2.932 2.932 0.087) 4.147 0.553 ( 1.078 1.078 5.183) 5.403 0.755 ( -1.361 -1.361 -0.992) 2.166 0.810 ( -0.330 -0.330 -1.355) 1.433 0.923 ( -0.985 -0.985 -2.089) 2.511 0.947 ( -1.774 -1.774 -1.321) 2.835 1.038 ( -1.505 -1.505 0.049) 2.129 1.039 ( -0.125 -0.125 -2.099) 2.106 1.347 ( 4.194 4.194 4.395) 7.383 2.503 ( 3.459 3.459 1.626) 5.155 2.863 ( -4.033 -4.033 0.737) 5.751 2.990 ( -1.195 -1.195 -1.731) 2.419 3.181 ( 0.451 0.451 -1.600) 1.723 3.285 ( -0.053 -0.053 0.374) 0.382 3.287 ( -0.370 -0.370 0.231) 0.572 3.511 ( 1.120 1.120 -0.262) 1.606 3.526 ( -0.161 -0.161 -0.197) 0.301 3.701 ( -1.877 -1.877 -1.914) 3.273 3.706 ( 1.545 1.545 0.602) 2.267 3.848 ( -0.390 -0.390 1.145) 1.271 3.905 ( -0.153 -0.153 -0.202) 0.296======================= Grid point 183 (41/75) =======================q-point: ( 0.38 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.527 ( 4.767 2.720 -4.153) 6.883 0.609 ( 3.665 -2.978 3.089) 5.642 0.726 ( -1.572 -2.038 -1.589) 3.025 0.805 ( -0.024 -0.646 -3.162) 3.228 0.887 ( -3.785 -0.246 -2.472) 4.527 0.908 ( -0.817 -1.748 -3.306) 3.827 1.003 ( -1.364 -3.409 -1.687) 4.040 1.037 ( -0.269 -2.703 -2.254) 3.529 1.410 ( 2.172 4.685 4.768) 7.029 2.578 ( 4.092 3.003 2.494) 5.655 2.769 ( -4.999 -0.889 1.345) 5.252 2.980 ( -0.097 -2.745 -0.710) 2.837 3.183 ( -0.108 0.688 -1.859) 1.985 3.271 ( -0.191 0.661 -1.882) 2.004 3.299 ( 0.304 -1.898 0.162) 1.929 3.526 ( 0.644 0.362 -0.512) 0.899 3.541 ( 1.495 0.117 -0.069) 1.501 3.657 ( -2.434 -1.402 -2.061) 3.484 3.728 ( 0.561 2.140 1.197) 2.516 3.831 ( -0.942 0.750 0.656) 1.371 3.913 ( 0.654 -2.478 -0.132) 2.567======================= Grid point 184 (42/75) =======================q-point: (-0.50 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.588 ( 0.000 1.086 -3.016) 3.206 0.659 ( 0.000 -1.604 -1.960) 2.533 0.708 ( 0.000 -4.073 0.590) 4.115 0.807 ( 0.000 -0.886 -4.295) 4.385 0.830 ( -0.000 0.549 -2.908) 2.959 0.897 ( 0.000 -1.420 -4.507) 4.726 0.990 ( 0.000 -4.902 -1.640) 5.169 1.033 ( 0.000 -3.231 -2.449) 4.054 1.432 ( 0.000 4.847 4.813) 6.831 2.649 ( -0.000 2.311 3.600) 4.278 2.689 ( 0.000 0.596 0.850) 1.038 2.980 ( 0.000 -3.121 -0.349) 3.140 3.182 ( 0.000 0.777 -1.865) 2.021 3.271 ( 0.000 0.598 -2.903) 2.964 3.301 ( 0.000 -2.128 0.245) 2.142 3.535 ( 0.000 -0.111 -0.545) 0.556 3.566 ( 0.000 0.475 0.116) 0.489 3.622 ( 0.000 -1.369 -2.494) 2.845 3.732 ( 0.000 2.292 1.967) 3.021 3.821 ( 0.000 0.850 0.046) 0.852 3.920 ( 0.000 -2.944 -0.131) 2.947======================= Grid point 192 (43/75) =======================q-point: ( 0.38 0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.586 ( 0.612 0.612 1.834) 2.028 0.594 ( 3.547 3.547 -6.072) 7.876 0.690 ( -1.767 -1.767 -3.421) 4.237 0.795 ( -0.388 -0.388 -4.058) 4.095 0.865 ( -2.141 -2.141 -2.480) 3.914 0.872 ( -1.364 -1.364 -4.440) 4.841 0.940 ( -2.540 -2.540 -2.947) 4.647 0.983 ( -2.237 -2.237 -5.153) 6.047 1.483 ( 2.546 2.546 5.380) 6.474 2.639 ( 3.028 3.028 2.911) 5.179 2.742 ( -1.866 -1.866 2.162) 3.412 2.938 ( -1.437 -1.437 0.681) 2.143 3.190 ( 0.034 0.034 -2.940) 2.941 3.261 ( -0.838 -0.838 -0.115) 1.191 3.294 ( 0.403 0.403 -3.095) 3.147 3.530 ( 0.058 0.058 -0.235) 0.249 3.555 ( 1.341 1.341 -1.230) 2.261 3.627 ( -1.583 -1.583 -2.445) 3.315 3.759 ( 0.893 0.893 1.358) 1.855 3.842 ( 0.012 0.012 0.761) 0.761 3.871 ( -1.225 -1.225 0.315) 1.760======================= Grid point 193 (44/75) =======================q-point: (-0.50 0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.606 ( 0.000 -1.946 0.286) 1.967 0.632 ( -0.000 2.131 -3.865) 4.414 0.672 ( 0.000 -0.380 -4.455) 4.471 0.790 ( -0.000 -0.775 -5.318) 5.375 0.824 ( 0.000 -1.456 -3.826) 4.093 0.869 ( 0.000 -1.268 -3.627) 3.842 0.909 ( 0.000 -2.048 -5.015) 5.417 0.961 ( -0.000 -3.829 -5.198) 6.456 1.509 ( 0.000 2.720 5.518) 6.152 2.691 ( -0.000 1.703 3.182) 3.609 2.702 ( 0.000 0.633 2.278) 2.365 2.924 ( 0.000 -2.296 1.308) 2.642 3.189 ( 0.000 0.076 -3.222) 3.223 3.253 ( 0.000 -1.275 -0.184) 1.289 3.298 ( 0.000 0.600 -3.585) 3.635 3.531 ( 0.000 -0.134 -0.308) 0.336 3.581 ( -0.000 0.935 -1.762) 1.995 3.601 ( 0.000 -0.755 -2.656) 2.761 3.766 ( 0.000 0.873 1.860) 2.055 3.835 ( 0.000 0.635 0.320) 0.711 3.865 ( 0.000 -2.257 0.668) 2.354======================= Grid point 206 (45/75) =======================q-point: (-0.50 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.583 ( 0.000 0.000 -0.603) 0.603 0.668 ( 0.000 0.000 -3.485) 3.485 0.668 ( 0.000 0.000 -3.485) 3.485 0.782 ( 0.000 0.000 -7.813) 7.813 0.787 ( 0.000 0.000 -1.697) 1.697 0.884 ( 0.000 0.000 -7.174) 7.174 0.896 ( 0.000 0.000 -5.474) 5.474 0.896 ( 0.000 0.000 -5.474) 5.474 1.536 ( 0.000 0.000 5.679) 5.679 2.709 ( 0.000 0.000 2.808) 2.808 2.709 ( 0.000 0.000 2.808) 2.808 2.899 ( 0.000 0.000 2.183) 2.183 3.189 ( 0.000 0.000 -3.606) 3.606 3.239 ( 0.000 0.000 -0.105) 0.105 3.305 ( 0.000 0.000 -4.068) 4.068 3.530 ( -0.000 -0.000 -0.308) 0.308 3.593 ( 0.000 0.000 -2.865) 2.865 3.593 ( 0.000 0.000 -2.865) 2.865 3.770 ( 0.000 0.000 2.230) 2.230 3.843 ( 0.000 0.000 0.705) 0.705 3.843 ( 0.000 0.000 0.705) 0.705======================= Grid point 243 (46/75) =======================q-point: ( 0.00 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.628 ( 0.000 0.000 6.665) 6.665 0.628 ( 0.000 0.000 6.665) 6.665 0.811 ( 0.000 0.000 -0.844) 0.844 0.811 ( 0.000 0.000 -0.844) 0.844 0.956 ( 0.000 0.000 8.699) 8.699 1.006 ( 0.000 0.000 -0.518) 0.518 1.006 ( 0.000 0.000 -0.518) 0.518 1.069 ( 0.000 0.000 3.260) 3.260 1.198 ( 0.000 0.000 1.507) 1.507 2.342 ( 0.000 0.000 -0.965) 0.965 2.984 ( 0.000 0.000 -3.210) 3.210 3.107 ( 0.000 0.000 -0.642) 0.642 3.107 ( 0.000 0.000 -0.642) 0.642 3.285 ( 0.000 0.000 -1.797) 1.797 3.401 ( 0.000 0.000 2.767) 2.767 3.401 ( 0.000 0.000 2.767) 2.767 3.644 ( 0.000 0.000 1.006) 1.006 3.717 ( 0.000 0.000 0.638) 0.638 3.737 ( 0.000 0.000 -1.709) 1.709 3.737 ( 0.000 0.000 -1.709) 1.709 3.923 ( 0.000 0.000 1.238) 1.238======================= Grid point 244 (47/75) =======================q-point: ( 0.12 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.589 ( -3.572 0.000 8.192) 8.937 0.694 ( 5.508 0.000 5.308) 7.649 0.793 ( -1.592 0.000 -1.082) 1.925 0.834 ( 2.145 0.000 -0.366) 2.176 0.962 ( -1.139 0.000 2.569) 2.811 0.991 ( -1.200 0.000 0.403) 1.266 1.013 ( 1.814 0.000 2.896) 3.417 1.075 ( 0.306 0.000 1.697) 1.724 1.199 ( 0.373 0.000 0.900) 0.974 2.364 ( 2.181 0.000 -0.628) 2.270 2.974 ( -1.187 0.000 -2.579) 2.839 3.063 ( -3.685 0.000 -1.021) 3.824 3.124 ( 1.549 0.000 -0.278) 1.573 3.282 ( -0.749 0.000 -0.978) 1.232 3.412 ( 1.030 0.000 2.225) 2.452 3.425 ( 2.257 0.000 2.880) 3.659 3.601 ( -3.651 0.000 0.385) 3.671 3.646 ( -2.589 0.000 -1.121) 2.821 3.744 ( 0.068 0.000 -0.925) 0.927 3.820 ( 4.159 0.000 -0.741) 4.225 3.912 ( -0.991 0.000 1.134) 1.506======================= Grid point 245 (48/75) =======================q-point: ( 0.25 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.516 ( -2.912 0.000 8.138) 8.643 0.753 ( -2.185 0.000 -1.545) 2.676 0.793 ( 3.328 0.000 2.152) 3.963 0.889 ( 2.537 0.000 1.584) 2.991 0.910 ( -3.129 0.000 -0.614) 3.189 0.948 ( -2.804 0.000 -1.185) 3.044 1.062 ( 1.419 0.000 2.641) 2.998 1.086 ( 1.840 0.000 1.271) 2.236 1.221 ( 1.813 0.000 -0.021) 1.814 2.428 ( 4.337 0.000 0.145) 4.340 2.916 ( -4.988 0.000 0.462) 5.009 3.004 ( -1.554 0.000 -3.360) 3.702 3.160 ( 1.860 0.000 0.564) 1.944 3.249 ( -2.318 0.000 -0.385) 2.350 3.434 ( 1.003 0.000 1.185) 1.552 3.480 ( 2.952 0.000 3.337) 4.455 3.534 ( -2.512 0.000 -0.285) 2.528 3.625 ( 0.295 0.000 -2.287) 2.306 3.726 ( -1.952 0.000 -0.164) 1.959 3.873 ( -0.505 0.000 1.022) 1.140 3.903 ( 1.776 0.000 -0.960) 2.019======================= Grid point 246 (49/75) =======================q-point: ( 0.38 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.505 ( 2.093 0.000 3.488) 4.068 0.713 ( -1.592 0.000 -3.652) 3.985 0.791 ( -5.157 0.000 -0.856) 5.227 0.842 ( -1.454 0.000 -2.852) 3.201 0.876 ( -1.304 0.000 1.238) 1.798 0.971 ( 2.555 0.000 3.395) 4.249 1.073 ( 0.330 0.000 0.569) 0.658 1.131 ( 1.835 0.000 1.443) 2.334 1.258 ( 1.606 0.000 -0.465) 1.672 2.532 ( 6.035 0.000 0.901) 6.102 2.797 ( -6.672 0.000 1.478) 6.833 2.989 ( -0.331 0.000 -3.672) 3.687 3.188 ( 0.817 0.000 1.305) 1.540 3.206 ( -1.710 0.000 -1.215) 2.098 3.446 ( 0.210 0.000 0.800) 0.827 3.503 ( 0.097 0.000 1.567) 1.570 3.543 ( 2.567 0.000 0.626) 2.642 3.644 ( 0.411 0.000 -2.569) 2.602 3.678 ( -1.863 0.000 0.729) 2.000 3.841 ( -1.891 0.000 1.192) 2.236 3.943 ( 1.576 0.000 -1.461) 2.149======================= Grid point 247 (50/75) =======================q-point: (-0.50 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.557 ( 0.000 0.000 -1.486) 1.486 0.699 ( -0.000 0.000 -4.838) 4.838 0.700 ( 0.000 0.000 0.616) 0.616 0.821 ( 0.000 0.000 -4.974) 4.974 0.874 ( 0.000 0.000 2.953) 2.953 0.997 ( 0.000 0.000 4.322) 4.322 1.076 ( 0.000 0.000 0.006) 0.006 1.150 ( 0.000 0.000 1.227) 1.227 1.275 ( 0.000 0.000 -0.681) 0.681 2.657 ( -0.000 0.000 -0.656) 0.656 2.665 ( 0.000 0.000 3.534) 3.534 2.986 ( 0.000 0.000 -3.573) 3.573 3.187 ( 0.000 0.000 -2.249) 2.249 3.196 ( 0.000 0.000 2.050) 2.050 3.447 ( 0.000 0.000 0.826) 0.826 3.509 ( 0.000 0.000 1.439) 1.439 3.590 ( -0.000 0.000 -1.602) 1.602 3.606 ( 0.000 0.000 0.855) 0.855 3.682 ( 0.000 0.000 -0.454) 0.454 3.817 ( 0.000 0.000 1.108) 1.108 3.959 ( 0.000 0.000 -1.521) 1.521======================= Grid point 253 (51/75) =======================q-point: ( 0.12 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.621 ( -1.699 -1.699 8.403) 8.740 0.644 ( 0.577 0.577 6.117) 6.171 0.810 ( -0.343 -0.343 -0.401) 0.629 0.821 ( 0.303 0.303 -0.401) 0.587 0.953 ( -2.086 -2.086 0.033) 2.950 0.985 ( 0.400 0.400 0.102) 0.575 1.008 ( -0.778 -0.778 1.595) 1.938 1.073 ( -0.296 -0.296 0.781) 0.887 1.232 ( 3.113 3.113 1.419) 4.625 2.388 ( 2.448 2.448 -0.304) 3.475 2.971 ( -0.448 -0.448 -2.539) 2.617 3.023 ( -3.462 -3.462 -0.174) 4.899 3.135 ( 1.064 1.064 -0.605) 1.622 3.289 ( 0.067 0.067 -0.900) 0.905 3.382 ( -1.544 -1.544 3.242) 3.909 3.456 ( 2.028 2.028 1.725) 3.346 3.563 ( -2.337 -2.337 -0.762) 3.391 3.669 ( 0.288 0.288 0.341) 0.531 3.719 ( -0.936 -0.936 -1.814) 2.246 3.854 ( 2.315 2.315 -0.511) 3.314 3.902 ( -0.916 -0.916 1.092) 1.694======================= Grid point 254 (52/75) =======================q-point: ( 0.25 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.531 ( -3.755 1.270 7.926) 8.862 0.720 ( 3.263 -4.646 3.903) 6.890 0.770 ( -2.060 -0.069 -0.342) 2.089 0.852 ( 1.531 -3.187 1.626) 3.892 0.899 ( -3.125 -0.915 -2.028) 3.836 0.946 ( -3.723 -0.864 -1.279) 4.030 1.015 ( 1.075 -2.814 -0.781) 3.113 1.069 ( 0.062 -1.853 -0.490) 1.918 1.302 ( 3.473 5.954 1.638) 7.085 2.457 ( 4.415 2.782 0.416) 5.235 2.915 ( -5.259 -0.380 0.586) 5.306 2.982 ( -0.323 -1.833 -2.482) 3.102 3.159 ( 1.188 0.048 -0.012) 1.189 3.263 ( -2.338 1.174 -0.354) 2.640 3.374 ( 0.512 -4.363 1.750) 4.729 3.497 ( 1.798 0.963 1.327) 2.433 3.527 ( -0.910 -0.691 -0.649) 1.314 3.661 ( -0.243 2.566 -1.114) 2.807 3.708 ( -0.900 -1.350 -0.372) 1.664 3.873 ( -1.356 -0.112 1.021) 1.701 3.902 ( 1.822 -0.094 -0.719) 1.961======================= Grid point 255 (53/75) =======================q-point: ( 0.38 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.507 ( 1.467 0.186 3.348) 3.660 0.713 ( -1.773 -0.158 -3.112) 3.585 0.757 ( -2.486 -3.375 1.187) 4.357 0.827 ( -2.441 -1.501 -2.659) 3.909 0.865 ( -1.550 -1.721 -0.324) 2.338 0.904 ( 0.943 -4.462 2.870) 5.388 1.037 ( 1.013 -3.745 -1.203) 4.062 1.073 ( 0.184 -3.778 -1.522) 4.077 1.357 ( 1.908 6.813 1.636) 7.262 2.558 ( 5.645 2.461 1.107) 6.257 2.800 ( -6.161 0.224 1.502) 6.345 2.981 ( 0.003 -0.760 -2.795) 2.896 3.173 ( 0.057 -0.866 0.258) 0.905 3.223 ( -1.284 1.079 -0.796) 1.857 3.385 ( 0.381 -4.437 1.065) 4.579 3.511 ( 0.647 0.195 -0.074) 0.680 3.546 ( 1.763 -0.223 0.273) 1.798 3.644 ( -2.147 -0.662 -1.538) 2.723 3.699 ( 0.716 2.463 0.730) 2.667 3.840 ( -1.765 -0.032 0.944) 2.002 3.934 ( 1.248 -0.927 -1.089) 1.898======================= Grid point 256 (54/75) =======================q-point: (-0.50 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.548 ( 0.000 -0.710 -1.204) 1.398 0.685 ( -0.000 -1.102 0.045) 1.103 0.702 ( -0.000 -0.274 -3.916) 3.925 0.804 ( 0.000 -1.772 -4.013) 4.387 0.853 ( 0.000 -1.694 1.076) 2.007 0.919 ( 0.000 -6.260 4.626) 7.784 1.048 ( 0.000 -3.245 -1.216) 3.466 1.075 ( -0.000 -5.254 -1.901) 5.588 1.376 ( 0.000 6.959 1.601) 7.140 2.672 ( -0.000 1.396 0.190) 1.409 2.681 ( 0.000 1.459 2.948) 3.289 2.981 ( 0.000 -0.516 -2.791) 2.839 3.170 ( 0.000 -0.957 -0.553) 1.105 3.213 ( 0.000 0.896 -0.316) 0.950 3.388 ( 0.000 -4.298 0.988) 4.410 3.523 ( 0.000 0.450 0.222) 0.501 3.576 ( -0.000 -1.187 -1.015) 1.562 3.603 ( 0.000 -0.616 -0.494) 0.789 3.714 ( 0.000 2.863 0.867) 2.991 3.817 ( 0.000 0.058 0.728) 0.730 3.947 ( 0.000 -1.206 -1.190) 1.694======================= Grid point 263 (55/75) =======================q-point: ( 0.25 0.25 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.534 ( -1.701 -1.701 7.244) 7.633 0.653 ( -0.313 -0.313 4.532) 4.553 0.755 ( -2.483 -2.483 0.551) 3.554 0.799 ( -1.368 -1.368 -0.137) 1.939 0.876 ( -1.655 -1.655 -2.276) 3.265 0.896 ( -3.453 -3.453 -3.535) 6.029 0.976 ( -1.595 -1.595 -3.518) 4.179 1.021 ( -2.520 -2.520 -1.442) 3.844 1.411 ( 4.665 4.665 2.082) 6.918 2.530 ( 4.326 4.326 0.995) 6.199 2.880 ( -3.335 -3.335 0.845) 4.791 2.960 ( -0.144 -0.144 -1.147) 1.165 3.162 ( 0.055 0.055 -0.460) 0.466 3.283 ( -0.424 -0.424 -0.454) 0.752 3.296 ( -2.090 -2.090 0.517) 3.000 3.512 ( -0.382 -0.382 -0.916) 1.064 3.517 ( 0.813 0.813 0.709) 1.350 3.663 ( -1.858 -1.858 -1.719) 3.140 3.720 ( 1.873 1.873 0.664) 2.731 3.866 ( -0.672 -0.672 0.672) 1.164 3.900 ( 0.042 0.042 -0.267) 0.273======================= Grid point 264 (56/75) =======================q-point: ( 0.38 0.25 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.512 ( 0.622 0.391 2.547) 2.651 0.672 ( 0.303 -4.213 2.666) 4.995 0.698 ( -2.194 -1.886 -1.543) 3.279 0.777 ( -1.215 -3.043 0.400) 3.301 0.810 ( -3.084 -2.055 -4.251) 5.639 0.857 ( -1.805 -1.880 -2.051) 3.316 0.946 ( -0.851 -4.709 -3.447) 5.898 0.985 ( -1.223 -5.169 -2.661) 5.941 1.481 ( 2.348 5.364 2.311) 6.295 2.620 ( 4.671 3.579 1.554) 6.086 2.801 ( -4.360 -0.258 1.568) 4.640 2.963 ( 0.271 -0.819 -0.816) 1.188 3.158 ( -0.396 -0.699 -0.680) 1.052 3.240 ( -1.526 0.565 -1.173) 2.006 3.303 ( 0.457 -3.508 0.079) 3.538 3.513 ( 0.664 0.185 -0.809) 1.063 3.535 ( 0.899 -0.723 -0.247) 1.179 3.620 ( -2.424 -1.647 -1.462) 3.275 3.752 ( 1.453 2.331 1.069) 2.948 3.843 ( -1.534 0.479 0.508) 1.685 3.907 ( 0.567 -1.721 -0.367) 1.849======================= Grid point 265 (57/75) =======================q-point: (-0.50 0.25 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.538 ( 0.000 -0.086 -1.311) 1.313 0.647 ( 0.000 -2.732 0.682) 2.816 0.685 ( -0.000 -1.806 -3.226) 3.697 0.760 ( 0.000 -2.134 -3.828) 4.382 0.787 ( -0.000 -5.303 2.096) 5.702 0.831 ( 0.000 -1.445 -1.417) 2.024 0.942 ( 0.000 -6.668 -3.137) 7.369 0.971 ( -0.000 -5.427 -3.272) 6.337 1.504 ( 0.000 5.623 2.402) 6.114 2.708 ( -0.000 2.069 1.411) 2.504 2.716 ( 0.000 1.939 2.298) 3.007 2.966 ( 0.000 -0.874 -0.796) 1.182 3.152 ( 0.000 -0.860 -1.064) 1.368 3.226 ( 0.000 0.461 -1.411) 1.484 3.307 ( 0.000 -3.588 0.204) 3.594 3.524 ( 0.000 -0.148 -0.384) 0.412 3.552 ( -0.000 -1.050 -1.491) 1.824 3.582 ( 0.000 -1.362 -0.985) 1.681 3.772 ( -0.000 2.513 1.792) 3.087 3.821 ( 0.000 0.445 -0.049) 0.448 3.914 ( 0.000 -2.009 -0.437) 2.056======================= Grid point 273 (58/75) =======================q-point: ( 0.38 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.526 ( 1.247 1.247 -0.193) 1.775 0.617 ( -1.312 -1.312 0.184) 1.864 0.644 ( -2.725 -2.725 -0.063) 3.854 0.730 ( -2.089 -2.089 -2.625) 3.952 0.776 ( -2.042 -2.042 -4.984) 5.761 0.812 ( -1.701 -1.701 -2.649) 3.579 0.879 ( -3.867 -3.867 -2.725) 6.111 0.881 ( -2.776 -2.776 -4.348) 5.857 1.562 ( 2.802 2.802 2.587) 4.732 2.691 ( 3.338 3.338 1.993) 5.124 2.785 ( -1.334 -1.334 1.871) 2.657 2.952 ( -0.285 -0.285 0.742) 0.844 3.144 ( -0.691 -0.691 -1.492) 1.783 3.242 ( -0.685 -0.685 -2.128) 2.338 3.257 ( -0.776 -0.776 -0.224) 1.121 3.522 ( 0.616 0.616 -1.669) 1.883 3.525 ( -0.149 -0.149 -0.353) 0.411 3.584 ( -1.870 -1.870 -1.622) 3.102 3.785 ( 1.162 1.162 1.106) 1.980 3.854 ( -0.030 -0.030 0.463) 0.465 3.875 ( -0.934 -0.934 0.053) 1.323======================= Grid point 274 (59/75) =======================q-point: (-0.50 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.553 ( -0.000 1.598 -2.817) 3.238 0.598 ( 0.000 -1.688 -2.236) 2.802 0.619 ( 0.000 -3.920 0.083) 3.921 0.702 ( -0.000 -3.239 -3.867) 5.045 0.744 ( -0.000 0.022 -3.304) 3.304 0.810 ( 0.000 -1.978 -2.406) 3.115 0.817 ( 0.000 -4.137 -3.706) 5.554 0.865 ( -0.000 -4.834 -3.879) 6.198 1.590 ( 0.000 2.989 2.687) 4.019 2.746 ( -0.000 1.593 2.120) 2.652 2.750 ( 0.000 1.303 2.211) 2.566 2.950 ( 0.000 -0.662 1.211) 1.380 3.136 ( 0.000 -0.778 -1.906) 2.059 3.231 ( 0.000 0.063 -2.346) 2.346 3.253 ( 0.000 -1.744 -0.369) 1.783 3.522 ( 0.000 -0.021 -0.694) 0.695 3.539 ( -0.000 -0.247 -2.058) 2.073 3.555 ( 0.000 -1.310 -1.464) 1.964 3.800 ( 0.000 0.495 1.363) 1.450 3.841 ( 0.000 1.262 0.200) 1.278 3.875 ( 0.000 -1.752 0.253) 1.770======================= Grid point 287 (60/75) =======================q-point: (-0.50 -0.50 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.574 ( 0.000 0.000 -0.339) 0.339 0.584 ( 0.000 0.000 -4.336) 4.336 0.584 ( 0.000 0.000 -4.336) 4.336 0.655 ( 0.000 0.000 -4.496) 4.496 0.751 ( 0.000 0.000 -5.589) 5.589 0.755 ( 0.000 0.000 -1.342) 1.342 0.806 ( 0.000 0.000 -3.120) 3.120 0.806 ( 0.000 0.000 -3.120) 3.120 1.620 ( 0.000 0.000 2.782) 2.782 2.763 ( 0.000 0.000 2.329) 2.329 2.763 ( 0.000 0.000 2.329) 2.329 2.943 ( 0.000 0.000 2.019) 2.019 3.127 ( 0.000 0.000 -2.361) 2.361 3.230 ( 0.000 0.000 -3.137) 3.137 3.238 ( 0.000 0.000 -0.064) 0.064 3.524 ( -0.000 -0.000 -0.224) 0.224 3.538 ( 0.000 0.000 -2.349) 2.349 3.538 ( 0.000 0.000 -2.349) 2.349 3.804 ( 0.000 0.000 1.143) 1.143 3.855 ( 0.000 0.000 0.468) 0.468 3.855 ( 0.000 0.000 0.468) 0.468======================= Grid point 324 (61/75) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.712 ( 0.000 0.000 0.000) 0.000 0.712 ( 0.000 0.000 0.000) 0.000 0.785 ( 0.000 0.000 0.000) 0.000 0.785 ( 0.000 0.000 0.000) 0.000 1.002 ( 0.000 0.000 0.000) 0.000 1.002 ( 0.000 0.000 0.000) 0.000 1.047 ( 0.000 0.000 0.000) 0.000 1.103 ( 0.000 0.000 0.000) 0.000 1.210 ( 0.000 0.000 0.000) 0.000 2.332 ( 0.000 0.000 0.000) 0.000 2.950 ( 0.000 0.000 0.000) 0.000 3.100 ( 0.000 0.000 0.000) 0.000 3.100 ( 0.000 0.000 0.000) 0.000 3.266 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.654 ( 0.000 0.000 0.000) 0.000 3.718 ( 0.000 0.000 0.000) 0.000 3.718 ( 0.000 0.000 0.000) 0.000 3.724 ( 0.000 0.000 0.000) 0.000 3.935 ( 0.000 0.000 0.000) 0.000======================= Grid point 326 (62/75) =======================q-point: ( 0.12 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.714 ( -0.448 0.000 0.000) 0.448 0.722 ( -1.659 0.000 -0.000) 1.659 0.794 ( 1.102 0.000 0.000) 1.102 0.799 ( 3.698 0.000 -0.000) 3.698 0.975 ( -2.556 0.000 0.000) 2.556 0.989 ( -1.545 0.000 0.000) 1.545 1.068 ( 1.725 0.000 0.000) 1.725 1.093 ( -0.698 0.000 0.000) 0.698 1.204 ( -0.216 0.000 0.000) 0.216 2.357 ( 2.503 0.000 0.000) 2.503 2.946 ( -0.282 0.000 0.000) 0.282 3.052 ( -4.284 0.000 0.000) 4.284 3.121 ( 1.944 0.000 0.000) 1.944 3.270 ( -0.263 0.000 0.000) 0.263 3.440 ( 0.748 0.000 0.000) 0.748 3.457 ( 2.331 0.000 0.000) 2.331 3.609 ( -3.164 0.000 -0.000) 3.164 3.625 ( -4.200 0.000 0.000) 4.200 3.735 ( 0.607 0.000 0.000) 0.607 3.813 ( 4.126 0.000 0.000) 4.126 3.924 ( -1.125 0.000 0.000) 1.125======================= Grid point 328 (63/75) =======================q-point: ( 0.25 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.652 ( -4.356 0.000 0.000) 4.356 0.685 ( -2.155 0.000 -0.000) 2.155 0.817 ( 0.406 0.000 0.000) 0.406 0.894 ( -1.169 0.000 0.000) 1.169 0.914 ( 2.226 0.000 0.000) 2.226 0.936 ( -3.336 0.000 0.000) 3.336 1.079 ( -0.328 0.000 0.000) 0.328 1.112 ( 2.173 0.000 0.000) 2.173 1.218 ( 1.560 0.000 0.000) 1.560 2.430 ( 4.753 0.000 0.000) 4.753 2.942 ( -0.078 0.000 0.000) 0.078 2.948 ( -5.986 0.000 -0.000) 5.986 3.167 ( 2.414 0.000 0.000) 2.414 3.241 ( -2.504 0.000 0.000) 2.504 3.453 ( 0.405 0.000 0.000) 0.405 3.504 ( 1.335 0.000 0.000) 1.335 3.568 ( 0.196 0.000 -0.000) 0.196 3.570 ( -1.241 0.000 0.000) 1.241 3.726 ( -1.535 0.000 0.000) 1.535 3.882 ( 2.879 0.000 0.000) 2.879 3.893 ( -1.853 0.000 -0.000) 1.853======================= Grid point 330 (64/75) =======================q-point: ( 0.38 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.577 ( -2.724 0.000 0.000) 2.724 0.647 ( -1.253 0.000 -0.000) 1.253 0.777 ( -3.986 0.000 0.000) 3.986 0.802 ( -4.521 0.000 0.000) 4.521 0.901 ( 0.014 0.000 0.000) 0.014 1.004 ( 3.616 0.000 0.000) 3.616 1.075 ( -0.156 0.000 0.000) 0.156 1.150 ( 1.488 0.000 0.000) 1.488 1.251 ( 1.407 0.000 0.000) 1.407 2.541 ( 6.296 0.000 0.000) 6.296 2.821 ( -6.730 0.000 0.000) 6.730 2.943 ( 0.100 0.000 0.000) 0.100 3.188 ( -2.352 0.000 0.000) 2.352 3.205 ( 1.260 0.000 0.000) 1.260 3.457 ( 0.013 0.000 0.000) 0.013 3.512 ( 0.651 0.000 0.000) 0.651 3.564 ( 0.219 0.000 -0.000) 0.219 3.609 ( 2.026 0.000 0.000) 2.026 3.687 ( -1.648 0.000 0.000) 1.648 3.853 ( -2.024 0.000 0.000) 2.024 3.926 ( 1.532 0.000 0.000) 1.532======================= Grid point 332 (65/75) =======================q-point: (-0.50 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.551 ( 0.000 0.000 0.000) 0.000 0.639 ( 0.000 0.000 0.000) 0.000 0.723 ( 0.000 0.000 0.000) 0.000 0.751 ( 0.000 0.000 0.000) 0.000 0.906 ( 0.000 0.000 0.000) 0.000 1.044 ( 0.000 0.000 0.000) 0.000 1.070 ( 0.000 0.000 0.000) 0.000 1.165 ( 0.000 0.000 0.000) 0.000 1.265 ( 0.000 0.000 0.000) 0.000 2.651 ( -0.000 0.000 0.000) 0.000 2.707 ( 0.000 0.000 0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 3.163 ( 0.000 0.000 0.000) 0.000 3.217 ( 0.000 0.000 0.000) 0.000 3.457 ( 0.000 0.000 0.000) 0.000 3.527 ( 0.000 0.000 -0.000) 0.000 3.568 ( 0.000 0.000 0.000) 0.000 3.615 ( 0.000 0.000 0.000) 0.000 3.682 ( -0.000 0.000 0.000) 0.000 3.828 ( 0.000 0.000 0.000) 0.000 3.941 ( 0.000 0.000 0.000) 0.000======================= Grid point 344 (66/75) =======================q-point: ( 0.12 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.723 ( 0.338 0.338 0.000) 0.479 0.732 ( -1.235 -1.235 0.000) 1.747 0.787 ( -0.094 -0.094 0.000) 0.133 0.792 ( 1.022 1.022 -0.000) 1.445 0.957 ( -2.212 -2.212 0.000) 3.128 0.978 ( -1.008 -1.008 0.000) 1.425 1.032 ( -2.689 -2.689 0.000) 3.803 1.079 ( -1.163 -1.163 0.000) 1.645 1.246 ( 3.459 3.459 0.000) 4.892 2.385 ( 2.752 2.752 0.000) 3.892 2.945 ( -0.128 -0.128 0.000) 0.181 3.022 ( -3.228 -3.228 0.000) 4.565 3.129 ( 1.119 1.119 0.000) 1.583 3.278 ( 0.265 0.265 0.000) 0.375 3.420 ( -1.707 -1.707 0.000) 2.414 3.478 ( 1.755 1.755 0.000) 2.482 3.551 ( -2.579 -2.579 0.000) 3.647 3.672 ( 0.322 0.322 0.000) 0.456 3.698 ( -0.981 -0.981 0.000) 1.387 3.849 ( 2.364 2.364 0.000) 3.343 3.913 ( -0.995 -0.995 0.000) 1.408======================= Grid point 346 (67/75) =======================q-point: ( 0.25 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.657 ( -4.619 0.476 0.000) 4.643 0.703 ( -2.677 1.443 -0.000) 3.041 0.793 ( 0.631 -2.303 0.000) 2.388 0.860 ( 3.467 -3.809 0.000) 5.151 0.885 ( -4.044 -1.789 0.000) 4.422 0.930 ( -3.727 -1.374 0.000) 3.972 1.007 ( 0.386 -6.015 0.000) 6.027 1.058 ( -0.870 -2.373 0.000) 2.527 1.319 ( 3.496 6.379 0.000) 7.274 2.461 ( 4.799 3.032 0.000) 5.676 2.934 ( -5.119 -1.411 0.000) 5.310 2.944 ( -0.073 0.091 0.000) 0.117 3.160 ( 1.667 -0.398 0.000) 1.714 3.257 ( -2.395 1.261 0.000) 2.706 3.395 ( -0.392 -4.871 0.000) 4.887 3.509 ( -0.029 0.122 0.000) 0.125 3.524 ( 0.952 -0.779 0.000) 1.230 3.645 ( -0.973 2.825 0.000) 2.988 3.707 ( -0.005 -1.028 0.000) 1.028 3.885 ( -1.006 -0.369 0.000) 1.072 3.892 ( 1.210 0.330 0.000) 1.254======================= Grid point 348 (68/75) =======================q-point: ( 0.38 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.575 ( -3.115 -0.175 0.000) 3.120 0.654 ( -1.687 0.622 -0.000) 1.798 0.766 ( -3.556 -1.202 0.000) 3.754 0.784 ( -4.246 -1.897 0.000) 4.650 0.876 ( -0.642 -2.313 0.000) 2.401 0.947 ( 3.487 -5.577 0.000) 6.577 1.024 ( 0.896 -6.918 0.000) 6.976 1.043 ( -0.760 -3.749 -0.000) 3.825 1.374 ( 1.901 7.397 0.000) 7.637 2.569 ( 5.908 2.672 0.000) 6.484 2.821 ( -6.034 -0.017 0.000) 6.034 2.947 ( 0.171 0.327 0.000) 0.369 3.173 ( -0.868 -1.041 0.000) 1.356 3.217 ( -0.610 0.732 0.000) 0.953 3.396 ( 0.235 -4.777 0.000) 4.782 3.509 ( 0.833 -0.269 0.000) 0.875 3.550 ( 0.857 -0.849 -0.000) 1.206 3.628 ( -1.411 -0.167 0.000) 1.421 3.708 ( 0.810 2.584 0.000) 2.708 3.850 ( -1.905 -0.264 0.000) 1.923 3.921 ( 1.132 -0.537 0.000) 1.253======================= Grid point 350 (69/75) =======================q-point: (-0.50 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.544 ( 0.000 -0.630 0.000) 0.630 0.642 ( 0.000 0.207 0.000) 0.207 0.715 ( 0.000 -0.854 0.000) 0.854 0.737 ( 0.000 -1.534 -0.000) 1.534 0.874 ( 0.000 -2.851 0.000) 2.851 0.989 ( 0.000 -5.313 0.000) 5.313 1.030 ( 0.000 -5.731 0.000) 5.731 1.034 ( 0.000 -6.347 0.000) 6.347 1.392 ( 0.000 7.654 0.000) 7.654 2.673 ( -0.000 2.009 0.000) 2.009 2.717 ( 0.000 0.956 0.000) 0.956 2.949 ( 0.000 0.387 0.000) 0.387 3.157 ( 0.000 -0.588 0.000) 0.588 3.217 ( 0.000 -0.069 0.000) 0.069 3.399 ( 0.000 -4.545 0.000) 4.545 3.529 ( -0.000 -0.087 -0.000) 0.087 3.555 ( 0.000 -1.133 0.000) 1.133 3.603 ( 0.000 -1.129 0.000) 1.129 3.725 ( 0.000 3.480 0.000) 3.480 3.825 ( 0.000 -0.280 0.000) 0.280 3.933 ( 0.000 -0.851 0.000) 0.851======================= Grid point 364 (70/75) =======================q-point: ( 0.25 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.648 ( -2.583 -2.583 0.000) 3.652 0.713 ( -1.242 -1.242 0.000) 1.757 0.755 ( -1.802 -1.802 0.000) 2.549 0.774 ( -1.956 -1.956 -0.000) 2.766 0.851 ( -2.541 -2.541 0.000) 3.594 0.855 ( -4.456 -4.456 0.000) 6.302 0.932 ( -2.021 -2.021 0.000) 2.858 1.001 ( -3.002 -3.002 0.000) 4.246 1.432 ( 4.791 4.791 0.000) 6.776 2.540 ( 4.637 4.637 0.000) 6.557 2.890 ( -3.035 -3.035 0.000) 4.292 2.948 ( 0.297 0.297 0.000) 0.420 3.158 ( 0.032 0.032 0.000) 0.045 3.277 ( -0.333 -0.333 0.000) 0.471 3.301 ( -3.055 -3.055 0.000) 4.321 3.501 ( -0.445 -0.445 0.000) 0.630 3.527 ( 0.437 0.437 -0.000) 0.617 3.643 ( -1.735 -1.735 0.000) 2.453 3.728 ( 2.025 2.025 0.000) 2.864 3.873 ( -0.781 -0.781 0.000) 1.104 3.897 ( 0.094 0.094 0.000) 0.133======================= Grid point 366 (71/75) =======================q-point: ( 0.38 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.570 ( -3.751 -0.364 0.000) 3.768 0.665 ( -2.540 0.260 0.000) 2.553 0.705 ( -1.961 -4.709 0.000) 5.101 0.743 ( -4.408 -2.357 0.000) 4.999 0.814 ( 2.273 -6.656 -0.000) 7.034 0.824 ( -0.957 -2.731 0.000) 2.893 0.901 ( -1.217 -4.957 0.000) 5.104 0.952 ( -1.882 -5.420 0.000) 5.737 1.504 ( 2.447 5.540 0.000) 6.057 2.636 ( 4.926 3.836 0.000) 6.243 2.819 ( -4.002 -0.313 0.000) 4.014 2.954 ( 0.280 0.413 0.000) 0.499 3.152 ( -0.751 -1.083 0.000) 1.318 3.228 ( -1.782 0.232 0.000) 1.797 3.303 ( 0.583 -4.103 0.000) 4.144 3.503 ( 0.802 -0.287 0.000) 0.852 3.533 ( 0.109 -0.838 -0.000) 0.845 3.604 ( -2.114 -1.702 0.000) 2.714 3.764 ( 1.782 2.388 0.000) 2.980 3.849 ( -1.700 0.300 0.000) 1.726 3.903 ( 0.473 -1.344 0.000) 1.425======================= Grid point 368 (72/75) =======================q-point: (-0.50 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 101Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.531 ( 0.000 -0.574 0.000) 0.574 0.643 ( 0.000 -0.219 0.000) 0.219 0.680 ( 0.000 -4.318 0.000) 4.318 0.689 ( 0.000 -1.806 -0.000) 1.806 0.815 ( 0.000 -2.656 0.000) 2.656 0.852 ( 0.000 -7.733 0.000) 7.733 0.879 ( -0.000 -6.810 -0.000) 6.810 0.932 ( 0.000 -5.810 0.000) 5.810 1.528 ( 0.000 5.818 0.000) 5.818 2.722 ( -0.000 2.701 0.000) 2.701 2.743 ( 0.000 1.554 0.000) 1.554 2.957 ( 0.000 0.444 0.000) 0.444 3.140 ( 0.000 -1.071 0.000) 1.071 3.213 ( 0.000 -0.283 0.000) 0.283 3.309 ( 0.000 -4.070 0.000) 4.070 3.523 ( -0.000 -0.403 -0.000) 0.403 3.529 ( 0.000 -1.301 0.000) 1.301 3.575 ( 0.000 -1.614 0.000) 1.614 3.794 ( -0.000 3.134 0.000) 3.134 3.819 ( 0.000 -0.330 0.000) 0.330 3.908 ( 0.000 -1.557 0.000) 1.557======================= Grid point 384 (73/75) =======================q-point: ( 0.38 0.38 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.553 ( -1.650 -1.650 0.000) 2.333 0.609 ( -3.240 -3.240 0.000) 4.582 0.660 ( -2.914 -2.914 0.000) 4.121 0.676 ( -2.522 -2.522 -0.000) 3.566 0.726 ( -1.983 -1.983 0.000) 2.804 0.779 ( -1.360 -1.360 0.000) 1.923 0.835 ( -2.522 -2.522 0.000) 3.567 0.849 ( -3.865 -3.865 0.000) 5.466 1.588 ( 2.903 2.903 0.000) 4.106 2.711 ( 3.557 3.557 0.000) 5.031 2.806 ( -1.107 -1.107 0.000) 1.566 2.962 ( 0.283 0.283 0.000) 0.401 3.130 ( -1.108 -1.108 0.000) 1.566 3.218 ( -1.201 -1.201 0.000) 1.698 3.254 ( -0.693 -0.693 0.000) 0.980 3.503 ( 0.352 0.352 0.000) 0.497 3.519 ( -0.475 -0.475 -0.000) 0.672 3.568 ( -1.838 -1.838 0.000) 2.600 3.797 ( 1.209 1.209 0.000) 1.710 3.859 ( -0.034 -0.034 0.000) 0.049 3.875 ( -0.810 -0.810 0.000) 1.146======================= Grid point 386 (74/75) =======================q-point: (-0.50 0.38 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.526 ( -0.000 0.190 0.000) 0.190 0.582 ( 0.000 -4.502 0.000) 4.502 0.619 ( 0.000 -3.049 0.000) 3.049 0.644 ( 0.000 -2.524 0.000) 2.524 0.717 ( 0.000 -3.873 0.000) 3.873 0.774 ( 0.000 -3.589 -0.000) 3.589 0.785 ( -0.000 -0.999 0.000) 0.999 0.824 ( 0.000 -4.488 0.000) 4.488 1.617 ( 0.000 3.084 0.000) 3.084 2.769 ( -0.000 1.862 0.000) 1.862 2.773 ( 0.000 1.382 0.000) 1.382 2.964 ( 0.000 0.250 0.000) 0.250 3.116 ( 0.000 -1.210 0.000) 1.210 3.204 ( 0.000 -0.653 0.000) 0.653 3.251 ( 0.000 -1.659 0.000) 1.659 3.511 ( -0.000 -0.403 -0.000) 0.403 3.516 ( 0.000 -0.320 0.000) 0.320 3.543 ( 0.000 -1.523 0.000) 1.523 3.815 ( 0.000 -0.027 0.000) 0.027 3.843 ( 0.000 1.715 0.000) 1.715 3.877 ( 0.000 -1.465 0.000) 1.465======================= Grid point 412 (75/75) =======================q-point: (-0.50 -0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.533 ( 0.000 0.000 0.000) 0.000 0.533 ( 0.000 0.000 0.000) 0.000 0.570 ( 0.000 0.000 0.000) 0.000 0.610 ( 0.000 0.000 0.000) 0.000 0.689 ( 0.000 0.000 0.000) 0.000 0.740 ( 0.000 0.000 0.000) 0.000 0.776 ( 0.000 0.000 0.000) 0.000 0.776 ( 0.000 0.000 0.000) 0.000 1.648 ( 0.000 0.000 0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 2.967 ( 0.000 0.000 0.000) 0.000 3.102 ( 0.000 0.000 0.000) 0.000 3.195 ( 0.000 0.000 0.000) 0.000 3.237 ( 0.000 0.000 0.000) 0.000 3.512 ( 0.000 0.000 0.000) 0.000 3.512 ( 0.000 0.000 0.000) 0.000 3.522 ( 0.000 0.000 0.000) 0.000 3.816 ( 0.000 0.000 0.000) 0.000 3.860 ( 0.000 0.000 0.000) 0.000 3.860 ( 0.000 0.000 0.000) 0.000=================== End of collection of collisions ===================----------- Thermal conductivity (W/m-k) with tetrahedron method -----------# T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/10752 10.0 30.512 30.512 44.522 0.000 0.000 0.000 3/10752 20.0 16.140 16.140 23.124 -0.000 -0.000 0.000 3/10752 30.0 9.111 9.111 12.911 -0.000 -0.000 0.000 3/10752 40.0 5.740 5.740 8.077 -0.000 0.000 0.000 3/10752 50.0 4.072 4.072 5.703 -0.000 0.000 0.000 3/10752 60.0 3.136 3.136 4.378 -0.000 0.000 0.000 3/10752 70.0 2.550 2.550 3.552 -0.000 0.000 0.000 3/10752 80.0 2.151 2.151 2.992 -0.000 0.000 0.000 3/10752 90.0 1.863 1.863 2.589 -0.000 0.000 0.000 3/10752 100.0 1.645 1.645 2.284 -0.000 0.000 0.000 3/10752 110.0 1.474 1.474 2.045 -0.000 0.000 0.000 3/10752 120.0 1.337 1.337 1.853 -0.000 0.000 0.000 3/10752 130.0 1.223 1.223 1.695 -0.000 0.000 0.000 3/10752 140.0 1.128 1.128 1.562 -0.000 0.000 0.000 3/10752 150.0 1.047 1.047 1.449 -0.000 0.000 0.000 3/10752 160.0 0.977 0.977 1.352 -0.000 0.000 0.000 3/10752 170.0 0.916 0.916 1.268 -0.000 0.000 0.000 3/10752 180.0 0.862 0.862 1.193 -0.000 0.000 0.000 3/10752 190.0 0.815 0.815 1.127 -0.000 0.000 0.000 3/10752 200.0 0.772 0.772 1.068 -0.000 0.000 0.000 3/10752 210.0 0.734 0.734 1.015 -0.000 0.000 0.000 3/10752 220.0 0.699 0.699 0.967 -0.000 0.000 0.000 3/10752 230.0 0.668 0.668 0.924 -0.000 0.000 0.000 3/10752 240.0 0.639 0.639 0.884 -0.000 0.000 0.000 3/10752 250.0 0.613 0.613 0.848 -0.000 0.000 0.000 3/10752 260.0 0.589 0.589 0.814 -0.000 0.000 0.000 3/10752 270.0 0.566 0.566 0.783 -0.000 0.000 0.000 3/10752 280.0 0.546 0.546 0.755 -0.000 0.000 0.000 3/10752 290.0 0.527 0.527 0.728 -0.000 0.000 0.000 3/10752 300.0 0.509 0.509 0.703 -0.000 0.000 0.000 3/10752 310.0 0.492 0.492 0.680 -0.000 0.000 0.000 3/10752 320.0 0.476 0.476 0.659 -0.000 0.000 0.000 3/10752 330.0 0.462 0.462 0.638 -0.000 0.000 0.000 3/10752 340.0 0.448 0.448 0.619 -0.000 0.000 0.000 3/10752 350.0 0.435 0.435 0.601 -0.000 0.000 0.000 3/10752 360.0 0.423 0.423 0.584 -0.000 0.000 0.000 3/10752 370.0 0.411 0.411 0.568 -0.000 0.000 0.000 3/10752 380.0 0.400 0.400 0.553 -0.000 0.000 0.000 3/10752 390.0 0.390 0.390 0.539 -0.000 0.000 0.000 3/10752 400.0 0.380 0.380 0.525 -0.000 0.000 0.000 3/10752 410.0 0.371 0.371 0.512 -0.000 0.000 0.000 3/10752 420.0 0.362 0.362 0.500 -0.000 0.000 0.000 3/10752 430.0 0.353 0.353 0.488 -0.000 0.000 0.000 3/10752 440.0 0.345 0.345 0.477 -0.000 0.000 0.000 3/10752 450.0 0.337 0.337 0.466 -0.000 0.000 0.000 3/10752 460.0 0.330 0.330 0.456 -0.000 0.000 0.000 3/10752 470.0 0.323 0.323 0.446 -0.000 0.000 0.000 3/10752 480.0 0.316 0.316 0.437 -0.000 0.000 0.000 3/10752 490.0 0.310 0.310 0.428 -0.000 0.000 0.000 3/10752 500.0 0.303 0.303 0.419 -0.000 0.000 0.000 3/10752 510.0 0.297 0.297 0.411 -0.000 0.000 0.000 3/10752 520.0 0.292 0.292 0.403 -0.000 0.000 0.000 3/10752 530.0 0.286 0.286 0.395 -0.000 0.000 0.000 3/10752 540.0 0.281 0.281 0.388 -0.000 0.000 0.000 3/10752 550.0 0.276 0.276 0.381 -0.000 0.000 0.000 3/10752 560.0 0.271 0.271 0.374 -0.000 0.000 0.000 3/10752 570.0 0.266 0.266 0.368 -0.000 0.000 0.000 3/10752 580.0 0.261 0.261 0.361 -0.000 0.000 0.000 3/10752 590.0 0.257 0.257 0.355 -0.000 0.000 0.000 3/10752 600.0 0.253 0.253 0.349 -0.000 0.000 0.000 3/10752 610.0 0.248 0.248 0.343 -0.000 0.000 0.000 3/10752 620.0 0.244 0.244 0.338 -0.000 0.000 0.000 3/10752 630.0 0.241 0.241 0.332 -0.000 0.000 0.000 3/10752 640.0 0.237 0.237 0.327 -0.000 0.000 0.000 3/10752 650.0 0.233 0.233 0.322 -0.000 0.000 0.000 3/10752 660.0 0.230 0.230 0.317 -0.000 0.000 0.000 3/10752 670.0 0.226 0.226 0.313 -0.000 0.000 0.000 3/10752 680.0 0.223 0.223 0.308 -0.000 0.000 0.000 3/10752 690.0 0.220 0.220 0.303 -0.000 0.000 0.000 3/10752 700.0 0.216 0.216 0.299 -0.000 0.000 0.000 3/10752 710.0 0.213 0.213 0.295 -0.000 0.000 0.000 3/10752 720.0 0.210 0.210 0.291 -0.000 0.000 0.000 3/10752 730.0 0.208 0.208 0.287 -0.000 0.000 0.000 3/10752 740.0 0.205 0.205 0.283 -0.000 0.000 0.000 3/10752 750.0 0.202 0.202 0.279 -0.000 0.000 0.000 3/10752 760.0 0.199 0.199 0.275 -0.000 0.000 0.000 3/10752 770.0 0.197 0.197 0.272 -0.000 0.000 0.000 3/10752 780.0 0.194 0.194 0.268 -0.000 0.000 0.000 3/10752 790.0 0.192 0.192 0.265 -0.000 0.000 0.000 3/10752 800.0 0.189 0.189 0.262 -0.000 0.000 0.000 3/10752 810.0 0.187 0.187 0.258 -0.000 0.000 0.000 3/10752 820.0 0.185 0.185 0.255 -0.000 0.000 0.000 3/10752 830.0 0.182 0.182 0.252 -0.000 0.000 0.000 3/10752 840.0 0.180 0.180 0.249 -0.000 0.000 0.000 3/10752 850.0 0.178 0.178 0.246 -0.000 0.000 0.000 3/10752 860.0 0.176 0.176 0.243 -0.000 0.000 0.000 3/10752 870.0 0.174 0.174 0.241 -0.000 0.000 0.000 3/10752 880.0 0.172 0.172 0.238 -0.000 0.000 0.000 3/10752 890.0 0.170 0.170 0.235 -0.000 0.000 0.000 3/10752 900.0 0.168 0.168 0.232 -0.000 0.000 0.000 3/10752 910.0 0.166 0.166 0.230 -0.000 0.000 0.000 3/10752 920.0 0.165 0.165 0.227 -0.000 0.000 0.000 3/10752 930.0 0.163 0.163 0.225 -0.000 0.000 0.000 3/10752 940.0 0.161 0.161 0.223 -0.000 0.000 0.000 3/10752 950.0 0.159 0.159 0.220 -0.000 0.000 0.000 3/10752 960.0 0.158 0.158 0.218 -0.000 0.000 0.000 3/10752 970.0 0.156 0.156 0.216 -0.000 0.000 0.000 3/10752 980.0 0.154 0.154 0.213 -0.000 0.000 0.000 3/10752 990.0 0.153 0.153 0.211 -0.000 0.000 0.000 3/10752 1000.0 0.151 0.151 0.209 -0.000 0.000 0.000 3/10752Thermal conductivity related properties were written into "kappa-m888.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 18:51:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|