# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/ef7c7137-6a30-4023-a056-5b34b58c2cd2/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 CsNaTe / P4/nmm (129) / materials id 5339](https://mdr.nims.go.jp/datasets/4c30c8c6-8db7-4649-83bb-f782a949b704) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 20:43:33]-------------------------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: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/nmm (129)Number of symmetry operations in supercell: 288------------------------------ primitive cell ------------------------------Lattice vectors: a 5.236474950000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.236474950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.559329950000000Atomic positions (fractional): *1 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 2 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 *3 Te 0.50000000000000 0.00000000000000 0.20417740995157 127.600 4 Te 0.00000000000000 0.50000000000000 0.79582259004843 127.600 *5 Cs 0.50000000000000 0.00000000000000 0.65496393256667 132.905 6 Cs 0.00000000000000 0.50000000000000 0.34503606743333 132.905-------------------------------- unit cell ---------------------------------Lattice vectors: a 5.236474950000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.236474950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.559329950000000Atomic positions (fractional): *1 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 2 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 2 *3 Te 0.50000000000000 0.00000000000000 0.20417740995157 127.600 > 3 4 Te 0.00000000000000 0.50000000000000 0.79582259004843 127.600 > 4 *5 Cs 0.50000000000000 0.00000000000000 0.65496393256667 132.905 > 5 6 Cs 0.00000000000000 0.50000000000000 0.34503606743333 132.905 > 6-------------------------------- super cell --------------------------------Lattice vectors: a 15.709424850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.709424850000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.118659900000001Atomic positions (fractional): *1 Na 0.16666666666667 0.16666666666667 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.16666666666667 0.00000000000000 22.990 > 1 3 Na 0.83333333333333 0.16666666666667 0.00000000000000 22.990 > 1 4 Na 0.16666666666667 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 6 Na 0.83333333333333 0.50000000000000 0.00000000000000 22.990 > 1 7 Na 0.16666666666667 0.83333333333333 0.00000000000000 22.990 > 1 8 Na 0.50000000000000 0.83333333333333 0.00000000000000 22.990 > 1 9 Na 0.83333333333333 0.83333333333333 0.00000000000000 22.990 > 1 10 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 1 11 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 1 12 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 1 13 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 1 14 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 1 15 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 1 16 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 1 17 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 1 18 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 1 19 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 2 20 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 2 21 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 2 22 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 2 23 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 2 24 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 2 25 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 2 26 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 2 27 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 2 28 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 2 29 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 2 30 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 2 31 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 2 32 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 2 33 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 2 34 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 2 35 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 2 36 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 2 *37 Te 0.16666666666667 0.00000000000000 0.10208870497578 127.600 > 3 38 Te 0.50000000000000 0.00000000000000 0.10208870497578 127.600 > 3 39 Te 0.83333333333333 0.00000000000000 0.10208870497578 127.600 > 3 40 Te 0.16666666666667 0.33333333333333 0.10208870497578 127.600 > 3 41 Te 0.50000000000000 0.33333333333333 0.10208870497578 127.600 > 3 42 Te 0.83333333333333 0.33333333333333 0.10208870497578 127.600 > 3 43 Te 0.16666666666667 0.66666666666667 0.10208870497578 127.600 > 3 44 Te 0.50000000000000 0.66666666666667 0.10208870497578 127.600 > 3 45 Te 0.83333333333333 0.66666666666667 0.10208870497578 127.600 > 3 46 Te 0.16666666666667 0.00000000000000 0.60208870497578 127.600 > 3 47 Te 0.50000000000000 0.00000000000000 0.60208870497578 127.600 > 3 48 Te 0.83333333333333 0.00000000000000 0.60208870497578 127.600 > 3 49 Te 0.16666666666667 0.33333333333333 0.60208870497578 127.600 > 3 50 Te 0.50000000000000 0.33333333333333 0.60208870497578 127.600 > 3 51 Te 0.83333333333333 0.33333333333333 0.60208870497578 127.600 > 3 52 Te 0.16666666666667 0.66666666666667 0.60208870497578 127.600 > 3 53 Te 0.50000000000000 0.66666666666667 0.60208870497578 127.600 > 3 54 Te 0.83333333333333 0.66666666666667 0.60208870497578 127.600 > 3 55 Te 0.00000000000000 0.16666666666667 0.39791129502422 127.600 > 4 56 Te 0.33333333333333 0.16666666666667 0.39791129502422 127.600 > 4 57 Te 0.66666666666667 0.16666666666667 0.39791129502422 127.600 > 4 58 Te 0.00000000000000 0.50000000000000 0.39791129502422 127.600 > 4 59 Te 0.33333333333333 0.50000000000000 0.39791129502422 127.600 > 4 60 Te 0.66666666666667 0.50000000000000 0.39791129502422 127.600 > 4 61 Te 0.00000000000000 0.83333333333333 0.39791129502422 127.600 > 4 62 Te 0.33333333333333 0.83333333333333 0.39791129502422 127.600 > 4 63 Te 0.66666666666667 0.83333333333333 0.39791129502422 127.600 > 4 64 Te 0.00000000000000 0.16666666666667 0.89791129502422 127.600 > 4 65 Te 0.33333333333333 0.16666666666667 0.89791129502422 127.600 > 4 66 Te 0.66666666666667 0.16666666666667 0.89791129502422 127.600 > 4 67 Te 0.00000000000000 0.50000000000000 0.89791129502422 127.600 > 4 68 Te 0.33333333333333 0.50000000000000 0.89791129502422 127.600 > 4 69 Te 0.66666666666667 0.50000000000000 0.89791129502422 127.600 > 4 70 Te 0.00000000000000 0.83333333333333 0.89791129502422 127.600 > 4 71 Te 0.33333333333333 0.83333333333333 0.89791129502422 127.600 > 4 72 Te 0.66666666666667 0.83333333333333 0.89791129502422 127.600 > 4 *73 Cs 0.16666666666667 0.00000000000000 0.32748196628333 132.905 > 5 74 Cs 0.50000000000000 0.00000000000000 0.32748196628333 132.905 > 5 75 Cs 0.83333333333333 0.00000000000000 0.32748196628333 132.905 > 5 76 Cs 0.16666666666667 0.33333333333333 0.32748196628333 132.905 > 5 77 Cs 0.50000000000000 0.33333333333333 0.32748196628333 132.905 > 5 78 Cs 0.83333333333333 0.33333333333333 0.32748196628333 132.905 > 5 79 Cs 0.16666666666667 0.66666666666667 0.32748196628333 132.905 > 5 80 Cs 0.50000000000000 0.66666666666667 0.32748196628333 132.905 > 5 81 Cs 0.83333333333333 0.66666666666667 0.32748196628333 132.905 > 5 82 Cs 0.16666666666667 0.00000000000000 0.82748196628333 132.905 > 5 83 Cs 0.50000000000000 0.00000000000000 0.82748196628333 132.905 > 5 84 Cs 0.83333333333333 0.00000000000000 0.82748196628333 132.905 > 5 85 Cs 0.16666666666667 0.33333333333333 0.82748196628333 132.905 > 5 86 Cs 0.50000000000000 0.33333333333333 0.82748196628333 132.905 > 5 87 Cs 0.83333333333333 0.33333333333333 0.82748196628333 132.905 > 5 88 Cs 0.16666666666667 0.66666666666667 0.82748196628333 132.905 > 5 89 Cs 0.50000000000000 0.66666666666667 0.82748196628333 132.905 > 5 90 Cs 0.83333333333333 0.66666666666667 0.82748196628333 132.905 > 5 91 Cs 0.00000000000000 0.16666666666667 0.17251803371667 132.905 > 6 92 Cs 0.33333333333333 0.16666666666667 0.17251803371667 132.905 > 6 93 Cs 0.66666666666667 0.16666666666667 0.17251803371667 132.905 > 6 94 Cs 0.00000000000000 0.50000000000000 0.17251803371667 132.905 > 6 95 Cs 0.33333333333333 0.50000000000000 0.17251803371667 132.905 > 6 96 Cs 0.66666666666667 0.50000000000000 0.17251803371667 132.905 > 6 97 Cs 0.00000000000000 0.83333333333333 0.17251803371667 132.905 > 6 98 Cs 0.33333333333333 0.83333333333333 0.17251803371667 132.905 > 6 99 Cs 0.66666666666667 0.83333333333333 0.17251803371667 132.905 > 6 100 Cs 0.00000000000000 0.16666666666667 0.67251803371667 132.905 > 6 101 Cs 0.33333333333333 0.16666666666667 0.67251803371667 132.905 > 6 102 Cs 0.66666666666667 0.16666666666667 0.67251803371667 132.905 > 6 103 Cs 0.00000000000000 0.50000000000000 0.67251803371667 132.905 > 6 104 Cs 0.33333333333333 0.50000000000000 0.67251803371667 132.905 > 6 105 Cs 0.66666666666667 0.50000000000000 0.67251803371667 132.905 > 6 106 Cs 0.00000000000000 0.83333333333333 0.67251803371667 132.905 > 6 107 Cs 0.33333333333333 0.83333333333333 0.67251803371667 132.905 > 6 108 Cs 0.66666666666667 0.83333333333333 0.67251803371667 132.905 > 6----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.6773894 0.0000000 0.0000000 0.0000000 4.6773894 0.0000000 0.0000000 0.0000000 4.5816548-------------------------- Born effective charges -------------------------- 1 Na 1.0440503 0.0000000 0.0000000 0.0000000 1.0440503 0.0000000 0.0000000 0.0000000 0.8539931 2 Na 1.0440503 0.0000000 0.0000000 0.0000000 1.0440503 0.0000000 0.0000000 0.0000000 0.8539931 3 Te -2.2371183 0.0000000 0.0000000 0.0000000 -2.2371183 0.0000000 0.0000000 0.0000000 -2.0778470 4 Te -2.2371183 0.0000000 0.0000000 0.0000000 -2.2371183 0.0000000 0.0000000 0.0000000 -2.0778470 5 Cs 1.1930680 0.0000000 0.0000000 0.0000000 1.1930680 0.0000000 0.0000000 0.0000000 1.2238539 6 Cs 1.1930680 0.0000000 0.0000000 0.0000000 1.1930680 0.0000000 0.0000000 0.0000000 1.2238539----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 324/324Permutation basis: 3366/3366Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 256Number of blocks in projector: 256Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 96Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 72Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 64Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 24Use standard eigh solver.Tree of FC basis block matrices:- (256, 250), data: False|-- (24, 24), data: True|-- (64, 61), data: True|-- (72, 72), data: True|-- (96, 93), data: True-----Solver_atoms: 1 -- 108 / 108Time (Solver_compr_matrix_reshape): 0.005Solver_block: 80 / 80 - Time: 0.192Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.198--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324Permutation basis: 3366/3366Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 256Number of blocks in projector: 256Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 96Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 72Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 64Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 24Use standard eigh solver.Tree of FC basis block matrices:- (256, 250), data: False|-- (24, 24), data: True|-- (64, 61), data: True|-- (72, 72), data: True|-- (96, 93), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 20:43:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 20:43:38]-------------------------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): [3 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/nmm (129)------------------------------ primitive cell ------------------------------Lattice vectors: a 5.236474950000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.236474950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.559329950000000Atomic positions (fractional): 1 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 2 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 3 Te 0.50000000000000 0.00000000000000 0.20417740995157 127.600 4 Te 0.00000000000000 0.50000000000000 0.79582259004843 127.600 5 Cs 0.50000000000000 0.00000000000000 0.65496393256667 132.905 6 Cs 0.00000000000000 0.50000000000000 0.34503606743333 132.905-------------------------------- supercell ---------------------------------Lattice vectors: a 15.709424850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.709424850000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.118659900000001Atomic positions (fractional): 1 Na 0.16666666666667 0.16666666666667 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.16666666666667 0.00000000000000 22.990 > 1 3 Na 0.83333333333333 0.16666666666667 0.00000000000000 22.990 > 1 4 Na 0.16666666666667 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 6 Na 0.83333333333333 0.50000000000000 0.00000000000000 22.990 > 1 7 Na 0.16666666666667 0.83333333333333 0.00000000000000 22.990 > 1 8 Na 0.50000000000000 0.83333333333333 0.00000000000000 22.990 > 1 9 Na 0.83333333333333 0.83333333333333 0.00000000000000 22.990 > 1 10 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 1 11 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 1 12 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 1 13 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 1 14 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 1 15 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 1 16 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 1 17 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 1 18 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 1 19 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 19 20 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 19 21 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 19 22 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 19 23 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 19 24 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 19 25 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 19 26 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 19 27 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 19 28 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 19 29 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 19 30 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 19 31 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 19 32 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 19 33 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 19 34 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 19 35 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 19 36 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 19 37 Te 0.16666666666667 0.00000000000000 0.10208870497578 127.600 > 37 38 Te 0.50000000000000 0.00000000000000 0.10208870497578 127.600 > 37 39 Te 0.83333333333333 0.00000000000000 0.10208870497578 127.600 > 37 40 Te 0.16666666666667 0.33333333333333 0.10208870497578 127.600 > 37 41 Te 0.50000000000000 0.33333333333333 0.10208870497578 127.600 > 37 42 Te 0.83333333333333 0.33333333333333 0.10208870497578 127.600 > 37 43 Te 0.16666666666667 0.66666666666667 0.10208870497578 127.600 > 37 44 Te 0.50000000000000 0.66666666666667 0.10208870497578 127.600 > 37 45 Te 0.83333333333333 0.66666666666667 0.10208870497578 127.600 > 37 46 Te 0.16666666666667 0.00000000000000 0.60208870497578 127.600 > 37 47 Te 0.50000000000000 0.00000000000000 0.60208870497578 127.600 > 37 48 Te 0.83333333333333 0.00000000000000 0.60208870497578 127.600 > 37 49 Te 0.16666666666667 0.33333333333333 0.60208870497578 127.600 > 37 50 Te 0.50000000000000 0.33333333333333 0.60208870497578 127.600 > 37 51 Te 0.83333333333333 0.33333333333333 0.60208870497578 127.600 > 37 52 Te 0.16666666666667 0.66666666666667 0.60208870497578 127.600 > 37 53 Te 0.50000000000000 0.66666666666667 0.60208870497578 127.600 > 37 54 Te 0.83333333333333 0.66666666666667 0.60208870497578 127.600 > 37 55 Te 0.00000000000000 0.16666666666667 0.39791129502422 127.600 > 55 56 Te 0.33333333333333 0.16666666666667 0.39791129502422 127.600 > 55 57 Te 0.66666666666667 0.16666666666667 0.39791129502422 127.600 > 55 58 Te 0.00000000000000 0.50000000000000 0.39791129502422 127.600 > 55 59 Te 0.33333333333333 0.50000000000000 0.39791129502422 127.600 > 55 60 Te 0.66666666666667 0.50000000000000 0.39791129502422 127.600 > 55 61 Te 0.00000000000000 0.83333333333333 0.39791129502422 127.600 > 55 62 Te 0.33333333333333 0.83333333333333 0.39791129502422 127.600 > 55 63 Te 0.66666666666667 0.83333333333333 0.39791129502422 127.600 > 55 64 Te 0.00000000000000 0.16666666666667 0.89791129502422 127.600 > 55 65 Te 0.33333333333333 0.16666666666667 0.89791129502422 127.600 > 55 66 Te 0.66666666666667 0.16666666666667 0.89791129502422 127.600 > 55 67 Te 0.00000000000000 0.50000000000000 0.89791129502422 127.600 > 55 68 Te 0.33333333333333 0.50000000000000 0.89791129502422 127.600 > 55 69 Te 0.66666666666667 0.50000000000000 0.89791129502422 127.600 > 55 70 Te 0.00000000000000 0.83333333333333 0.89791129502422 127.600 > 55 71 Te 0.33333333333333 0.83333333333333 0.89791129502422 127.600 > 55 72 Te 0.66666666666667 0.83333333333333 0.89791129502422 127.600 > 55 73 Cs 0.16666666666667 0.00000000000000 0.32748196628333 132.905 > 73 74 Cs 0.50000000000000 0.00000000000000 0.32748196628333 132.905 > 73 75 Cs 0.83333333333333 0.00000000000000 0.32748196628333 132.905 > 73 76 Cs 0.16666666666667 0.33333333333333 0.32748196628333 132.905 > 73 77 Cs 0.50000000000000 0.33333333333333 0.32748196628333 132.905 > 73 78 Cs 0.83333333333333 0.33333333333333 0.32748196628333 132.905 > 73 79 Cs 0.16666666666667 0.66666666666667 0.32748196628333 132.905 > 73 80 Cs 0.50000000000000 0.66666666666667 0.32748196628333 132.905 > 73 81 Cs 0.83333333333333 0.66666666666667 0.32748196628333 132.905 > 73 82 Cs 0.16666666666667 0.00000000000000 0.82748196628333 132.905 > 73 83 Cs 0.50000000000000 0.00000000000000 0.82748196628333 132.905 > 73 84 Cs 0.83333333333333 0.00000000000000 0.82748196628333 132.905 > 73 85 Cs 0.16666666666667 0.33333333333333 0.82748196628333 132.905 > 73 86 Cs 0.50000000000000 0.33333333333333 0.82748196628333 132.905 > 73 87 Cs 0.83333333333333 0.33333333333333 0.82748196628333 132.905 > 73 88 Cs 0.16666666666667 0.66666666666667 0.82748196628333 132.905 > 73 89 Cs 0.50000000000000 0.66666666666667 0.82748196628333 132.905 > 73 90 Cs 0.83333333333333 0.66666666666667 0.82748196628333 132.905 > 73 91 Cs 0.00000000000000 0.16666666666667 0.17251803371667 132.905 > 91 92 Cs 0.33333333333333 0.16666666666667 0.17251803371667 132.905 > 91 93 Cs 0.66666666666667 0.16666666666667 0.17251803371667 132.905 > 91 94 Cs 0.00000000000000 0.50000000000000 0.17251803371667 132.905 > 91 95 Cs 0.33333333333333 0.50000000000000 0.17251803371667 132.905 > 91 96 Cs 0.66666666666667 0.50000000000000 0.17251803371667 132.905 > 91 97 Cs 0.00000000000000 0.83333333333333 0.17251803371667 132.905 > 91 98 Cs 0.33333333333333 0.83333333333333 0.17251803371667 132.905 > 91 99 Cs 0.66666666666667 0.83333333333333 0.17251803371667 132.905 > 91 100 Cs 0.00000000000000 0.16666666666667 0.67251803371667 132.905 > 91 101 Cs 0.33333333333333 0.16666666666667 0.67251803371667 132.905 > 91 102 Cs 0.66666666666667 0.16666666666667 0.67251803371667 132.905 > 91 103 Cs 0.00000000000000 0.50000000000000 0.67251803371667 132.905 > 91 104 Cs 0.33333333333333 0.50000000000000 0.67251803371667 132.905 > 91 105 Cs 0.66666666666667 0.50000000000000 0.67251803371667 132.905 > 91 106 Cs 0.00000000000000 0.83333333333333 0.67251803371667 132.905 > 91 107 Cs 0.33333333333333 0.83333333333333 0.67251803371667 132.905 > 91 108 Cs 0.66666666666667 0.83333333333333 0.67251803371667 132.905 > 91----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.6773894 0.0000000 0.0000000 0.0000000 4.6773894 0.0000000 0.0000000 0.0000000 4.5816548-------------------------- Born effective charges -------------------------- 1 Na 1.0440503 0.0000000 0.0000000 0.0000000 1.0440503 0.0000000 0.0000000 0.0000000 0.8539931 2 Na 1.0440503 0.0000000 0.0000000 0.0000000 1.0440503 0.0000000 0.0000000 0.0000000 0.8539931 3 Te -2.2371183 0.0000000 0.0000000 0.0000000 -2.2371183 0.0000000 0.0000000 0.0000000 -2.0778470 4 Te -2.2371183 0.0000000 0.0000000 0.0000000 -2.2371183 0.0000000 0.0000000 0.0000000 -2.0778470 5 Cs 1.1930680 0.0000000 0.0000000 0.0000000 1.1930680 0.0000000 0.0000000 0.0000000 1.2238539 6 Cs 1.1930680 0.0000000 0.0000000 0.0000000 1.1930680 0.0000000 0.0000000 0.0000000 1.2238539----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 37, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 73, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 20:43:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 20:43:43]-------------------------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): [3 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/nmm (129)------------------------------ primitive cell ------------------------------Lattice vectors: a 5.236474950000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.236474950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.559329950000000Atomic positions (fractional): 1 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 2 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 3 Te 0.50000000000000 0.00000000000000 0.20417740995157 127.600 4 Te 0.00000000000000 0.50000000000000 0.79582259004843 127.600 5 Cs 0.50000000000000 0.00000000000000 0.65496393256667 132.905 6 Cs 0.00000000000000 0.50000000000000 0.34503606743333 132.905-------------------------------- supercell ---------------------------------Lattice vectors: a 15.709424850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.709424850000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.118659900000001Atomic positions (fractional): 1 Na 0.16666666666667 0.16666666666667 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.16666666666667 0.00000000000000 22.990 > 1 3 Na 0.83333333333333 0.16666666666667 0.00000000000000 22.990 > 1 4 Na 0.16666666666667 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 6 Na 0.83333333333333 0.50000000000000 0.00000000000000 22.990 > 1 7 Na 0.16666666666667 0.83333333333333 0.00000000000000 22.990 > 1 8 Na 0.50000000000000 0.83333333333333 0.00000000000000 22.990 > 1 9 Na 0.83333333333333 0.83333333333333 0.00000000000000 22.990 > 1 10 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 1 11 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 1 12 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 1 13 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 1 14 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 1 15 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 1 16 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 1 17 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 1 18 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 1 19 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 19 20 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 19 21 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 19 22 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 19 23 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 19 24 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 19 25 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 19 26 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 19 27 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 19 28 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 19 29 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 19 30 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 19 31 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 19 32 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 19 33 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 19 34 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 19 35 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 19 36 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 19 37 Te 0.16666666666667 0.00000000000000 0.10208870497578 127.600 > 37 38 Te 0.50000000000000 0.00000000000000 0.10208870497578 127.600 > 37 39 Te 0.83333333333333 0.00000000000000 0.10208870497578 127.600 > 37 40 Te 0.16666666666667 0.33333333333333 0.10208870497578 127.600 > 37 41 Te 0.50000000000000 0.33333333333333 0.10208870497578 127.600 > 37 42 Te 0.83333333333333 0.33333333333333 0.10208870497578 127.600 > 37 43 Te 0.16666666666667 0.66666666666667 0.10208870497578 127.600 > 37 44 Te 0.50000000000000 0.66666666666667 0.10208870497578 127.600 > 37 45 Te 0.83333333333333 0.66666666666667 0.10208870497578 127.600 > 37 46 Te 0.16666666666667 0.00000000000000 0.60208870497578 127.600 > 37 47 Te 0.50000000000000 0.00000000000000 0.60208870497578 127.600 > 37 48 Te 0.83333333333333 0.00000000000000 0.60208870497578 127.600 > 37 49 Te 0.16666666666667 0.33333333333333 0.60208870497578 127.600 > 37 50 Te 0.50000000000000 0.33333333333333 0.60208870497578 127.600 > 37 51 Te 0.83333333333333 0.33333333333333 0.60208870497578 127.600 > 37 52 Te 0.16666666666667 0.66666666666667 0.60208870497578 127.600 > 37 53 Te 0.50000000000000 0.66666666666667 0.60208870497578 127.600 > 37 54 Te 0.83333333333333 0.66666666666667 0.60208870497578 127.600 > 37 55 Te 0.00000000000000 0.16666666666667 0.39791129502422 127.600 > 55 56 Te 0.33333333333333 0.16666666666667 0.39791129502422 127.600 > 55 57 Te 0.66666666666667 0.16666666666667 0.39791129502422 127.600 > 55 58 Te 0.00000000000000 0.50000000000000 0.39791129502422 127.600 > 55 59 Te 0.33333333333333 0.50000000000000 0.39791129502422 127.600 > 55 60 Te 0.66666666666667 0.50000000000000 0.39791129502422 127.600 > 55 61 Te 0.00000000000000 0.83333333333333 0.39791129502422 127.600 > 55 62 Te 0.33333333333333 0.83333333333333 0.39791129502422 127.600 > 55 63 Te 0.66666666666667 0.83333333333333 0.39791129502422 127.600 > 55 64 Te 0.00000000000000 0.16666666666667 0.89791129502422 127.600 > 55 65 Te 0.33333333333333 0.16666666666667 0.89791129502422 127.600 > 55 66 Te 0.66666666666667 0.16666666666667 0.89791129502422 127.600 > 55 67 Te 0.00000000000000 0.50000000000000 0.89791129502422 127.600 > 55 68 Te 0.33333333333333 0.50000000000000 0.89791129502422 127.600 > 55 69 Te 0.66666666666667 0.50000000000000 0.89791129502422 127.600 > 55 70 Te 0.00000000000000 0.83333333333333 0.89791129502422 127.600 > 55 71 Te 0.33333333333333 0.83333333333333 0.89791129502422 127.600 > 55 72 Te 0.66666666666667 0.83333333333333 0.89791129502422 127.600 > 55 73 Cs 0.16666666666667 0.00000000000000 0.32748196628333 132.905 > 73 74 Cs 0.50000000000000 0.00000000000000 0.32748196628333 132.905 > 73 75 Cs 0.83333333333333 0.00000000000000 0.32748196628333 132.905 > 73 76 Cs 0.16666666666667 0.33333333333333 0.32748196628333 132.905 > 73 77 Cs 0.50000000000000 0.33333333333333 0.32748196628333 132.905 > 73 78 Cs 0.83333333333333 0.33333333333333 0.32748196628333 132.905 > 73 79 Cs 0.16666666666667 0.66666666666667 0.32748196628333 132.905 > 73 80 Cs 0.50000000000000 0.66666666666667 0.32748196628333 132.905 > 73 81 Cs 0.83333333333333 0.66666666666667 0.32748196628333 132.905 > 73 82 Cs 0.16666666666667 0.00000000000000 0.82748196628333 132.905 > 73 83 Cs 0.50000000000000 0.00000000000000 0.82748196628333 132.905 > 73 84 Cs 0.83333333333333 0.00000000000000 0.82748196628333 132.905 > 73 85 Cs 0.16666666666667 0.33333333333333 0.82748196628333 132.905 > 73 86 Cs 0.50000000000000 0.33333333333333 0.82748196628333 132.905 > 73 87 Cs 0.83333333333333 0.33333333333333 0.82748196628333 132.905 > 73 88 Cs 0.16666666666667 0.66666666666667 0.82748196628333 132.905 > 73 89 Cs 0.50000000000000 0.66666666666667 0.82748196628333 132.905 > 73 90 Cs 0.83333333333333 0.66666666666667 0.82748196628333 132.905 > 73 91 Cs 0.00000000000000 0.16666666666667 0.17251803371667 132.905 > 91 92 Cs 0.33333333333333 0.16666666666667 0.17251803371667 132.905 > 91 93 Cs 0.66666666666667 0.16666666666667 0.17251803371667 132.905 > 91 94 Cs 0.00000000000000 0.50000000000000 0.17251803371667 132.905 > 91 95 Cs 0.33333333333333 0.50000000000000 0.17251803371667 132.905 > 91 96 Cs 0.66666666666667 0.50000000000000 0.17251803371667 132.905 > 91 97 Cs 0.00000000000000 0.83333333333333 0.17251803371667 132.905 > 91 98 Cs 0.33333333333333 0.83333333333333 0.17251803371667 132.905 > 91 99 Cs 0.66666666666667 0.83333333333333 0.17251803371667 132.905 > 91 100 Cs 0.00000000000000 0.16666666666667 0.67251803371667 132.905 > 91 101 Cs 0.33333333333333 0.16666666666667 0.67251803371667 132.905 > 91 102 Cs 0.66666666666667 0.16666666666667 0.67251803371667 132.905 > 91 103 Cs 0.00000000000000 0.50000000000000 0.67251803371667 132.905 > 91 104 Cs 0.33333333333333 0.50000000000000 0.67251803371667 132.905 > 91 105 Cs 0.66666666666667 0.50000000000000 0.67251803371667 132.905 > 91 106 Cs 0.00000000000000 0.83333333333333 0.67251803371667 132.905 > 91 107 Cs 0.33333333333333 0.83333333333333 0.67251803371667 132.905 > 91 108 Cs 0.66666666666667 0.83333333333333 0.67251803371667 132.905 > 91----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 4.6773894 0.0000000 0.0000000 0.0000000 4.6773894 0.0000000 0.0000000 0.0000000 4.5816548-------------------------- Born effective charges -------------------------- 1 Na 1.0440503 0.0000000 0.0000000 0.0000000 1.0440503 0.0000000 0.0000000 0.0000000 0.8539931 2 Na 1.0440503 0.0000000 0.0000000 0.0000000 1.0440503 0.0000000 0.0000000 0.0000000 0.8539931 3 Te -2.2371183 0.0000000 0.0000000 0.0000000 -2.2371183 0.0000000 0.0000000 0.0000000 -2.0778470 4 Te -2.2371183 0.0000000 0.0000000 0.0000000 -2.2371183 0.0000000 0.0000000 0.0000000 -2.0778470 5 Cs 1.1930680 0.0000000 0.0000000 0.0000000 1.1930680 0.0000000 0.0000000 0.0000000 1.2238539 6 Cs 1.1930680 0.0000000 0.0000000 0.0000000 1.1930680 0.0000000 0.0000000 0.0000000 1.2238539----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz)Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 10 10 6 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.67, Number of G-points: 303, Lambda: 0.15Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/84) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.282 ( -0.000 0.000 -0.000) 0.000 1.282 ( 0.000 -0.000 -0.000) 0.000 1.652 ( 0.000 0.000 0.000) 0.000 1.713 ( 0.000 0.000 -0.000) 0.000 1.713 ( -0.000 0.000 -0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 2.030 ( -0.000 0.000 -0.000) 0.000 2.030 ( 0.000 0.000 -0.000) 0.000 2.434 ( 0.000 -0.000 0.000) 0.000 4.079 ( -0.000 0.000 0.000) 0.000 4.099 ( 0.000 -0.000 -0.000) 0.000 4.099 ( -0.000 0.000 0.000) 0.000 4.889 ( -0.000 0.000 0.000) 0.000 4.889 ( 0.000 0.000 -0.000) 0.000 5.128 ( -0.000 0.000 -0.000) 0.000======================= Grid point 1 (2/84) =======================q-point: ( 0.10 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.260 ( 14.588 0.000 0.000) 14.588 0.327 ( 16.793 0.000 0.000) 16.793 0.503 ( 25.771 0.000 0.000) 25.771 1.294 ( 1.176 0.000 0.000) 1.176 1.317 ( 2.944 0.000 0.000) 2.944 1.606 ( -4.236 0.000 0.000) 4.236 1.710 ( -0.316 0.000 0.000) 0.316 1.938 ( 0.535 0.000 0.000) 0.535 2.009 ( -2.157 0.000 0.000) 2.157 2.047 ( 1.741 0.000 0.000) 1.741 2.073 ( 4.473 0.000 0.000) 4.473 2.427 ( -0.434 0.000 0.000) 0.434 4.087 ( 0.780 0.000 0.000) 0.780 4.119 ( 2.124 0.000 0.000) 2.124 4.843 ( -0.339 0.000 0.000) 0.339 4.860 ( -3.308 0.000 0.000) 3.308 4.872 ( -1.758 0.000 0.000) 1.758 5.096 ( -3.088 0.000 0.000) 3.088======================= Grid point 2 (3/84) =======================q-point: ( 0.20 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.559 ( 16.524 0.000 0.000) 16.524 0.635 ( 15.358 0.000 0.000) 15.358 0.972 ( 22.958 0.000 0.000) 22.958 1.323 ( 1.726 0.000 0.000) 1.726 1.366 ( 1.687 0.000 0.000) 1.687 1.517 ( -4.589 0.000 0.000) 4.589 1.702 ( -0.534 0.000 0.000) 0.534 1.949 ( -3.960 0.000 0.000) 3.960 1.955 ( 1.119 0.000 0.000) 1.119 2.051 ( -2.030 0.000 0.000) 2.030 2.193 ( 7.762 0.000 0.000) 7.762 2.432 ( 1.259 0.000 0.000) 1.259 4.108 ( 1.420 0.000 0.000) 1.420 4.179 ( 4.058 0.000 0.000) 4.058 4.755 ( -7.515 0.000 0.000) 7.515 4.823 ( -3.442 0.000 0.000) 3.442 4.834 ( -0.628 0.000 0.000) 0.628 5.029 ( -3.605 0.000 0.000) 3.605======================= Grid point 3 (4/84) =======================q-point: ( 0.30 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.881 ( 16.877 0.000 0.000) 16.877 0.909 ( 13.141 0.000 0.000) 13.141 1.353 ( 1.124 0.000 0.000) 1.124 1.355 ( 15.001 0.000 0.000) 15.001 1.378 ( -0.194 0.000 0.000) 0.194 1.448 ( -0.951 0.000 0.000) 0.951 1.691 ( -0.497 0.000 0.000) 0.497 1.862 ( -4.978 0.000 0.000) 4.978 1.965 ( -6.549 0.000 0.000) 6.549 1.973 ( 0.418 0.000 0.000) 0.418 2.350 ( 8.052 0.000 0.000) 8.052 2.475 ( 2.868 0.000 0.000) 2.868 4.143 ( 2.280 0.000 0.000) 2.280 4.271 ( 5.581 0.000 0.000) 5.581 4.590 ( -9.207 0.000 0.000) 9.207 4.742 ( -4.935 0.000 0.000) 4.935 4.821 ( -0.590 0.000 0.000) 0.590 4.960 ( -3.663 0.000 0.000) 3.663======================= Grid point 4 (5/84) =======================q-point: ( 0.40 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.132 ( 10.119 0.000 0.000) 10.119 1.194 ( 15.676 0.000 0.000) 15.676 1.354 ( -1.343 0.000 0.000) 1.343 1.369 ( -0.519 0.000 0.000) 0.519 1.383 ( -1.607 0.000 0.000) 1.607 1.597 ( 3.146 0.000 0.000) 3.146 1.687 ( 0.152 0.000 0.000) 0.152 1.769 ( -4.441 0.000 0.000) 4.441 1.848 ( -2.578 0.000 0.000) 2.578 1.962 ( -1.693 0.000 0.000) 1.693 2.480 ( 5.136 0.000 0.000) 5.136 2.526 ( 2.055 0.000 0.000) 2.055 4.200 ( 3.810 0.000 0.000) 3.810 4.388 ( 6.478 0.000 0.000) 6.478 4.423 ( -7.965 0.000 0.000) 7.965 4.636 ( -6.064 0.000 0.000) 6.064 4.817 ( 0.264 0.000 0.000) 0.264 4.891 ( -3.414 0.000 0.000) 3.414======================= Grid point 5 (6/84) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.287 ( -5.879 0.000 0.000) 5.879 1.287 ( 5.879 0.000 0.000) 5.879 1.365 ( -0.329 0.000 0.000) 0.329 1.365 ( 0.329 0.000 0.000) 0.329 1.468 ( -12.456 0.000 0.000) 12.456 1.468 ( 12.456 0.000 0.000) 12.456 1.705 ( -2.067 0.000 0.000) 2.067 1.705 ( 2.067 0.000 0.000) 2.067 1.902 ( -4.515 0.000 0.000) 4.515 1.902 ( 4.515 0.000 0.000) 4.515 2.539 ( -1.013 0.000 0.000) 1.013 2.539 ( 1.013 0.000 0.000) 1.013 4.291 ( -5.823 0.000 0.000) 5.823 4.291 ( 5.823 0.000 0.000) 5.823 4.514 ( -6.629 0.000 0.000) 6.629 4.514 ( 6.629 0.000 0.000) 6.629 4.837 ( -1.985 0.000 0.000) 1.985 4.837 ( 1.985 0.000 0.000) 1.985======================= Grid point 12 (7/84) =======================q-point: ( 0.10 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.369 ( 10.290 10.290 0.000) 14.552 0.421 ( 10.636 10.636 0.000) 15.042 0.720 ( 17.701 17.701 0.000) 25.033 1.316 ( 0.910 0.910 0.000) 1.287 1.332 ( 2.416 2.416 0.000) 3.417 1.572 ( -3.189 -3.189 0.000) 4.510 1.695 ( -0.656 -0.656 0.000) 0.927 1.941 ( 0.314 0.314 0.000) 0.444 2.047 ( 1.070 1.070 0.000) 1.514 2.062 ( 1.732 1.732 0.000) 2.449 2.075 ( 1.226 1.226 0.000) 1.734 2.425 ( -0.106 -0.106 0.000) 0.150 3.979 ( -2.631 -2.631 0.000) 3.721 4.191 ( 2.119 2.119 0.000) 2.997 4.799 ( -4.723 -4.723 0.000) 6.679 4.870 ( -2.091 -2.091 0.000) 2.957 4.890 ( 2.356 2.356 0.000) 3.333 5.082 ( -1.034 -1.034 0.000) 1.463======================= Grid point 13 (8/84) =======================q-point: ( 0.20 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.614 ( 14.659 5.754 0.000) 15.748 0.668 ( 13.784 4.071 0.000) 14.372 1.083 ( 19.165 10.288 0.000) 21.752 1.326 ( 0.340 -0.272 0.000) 0.435 1.386 ( 2.534 2.452 0.000) 3.526 1.500 ( -3.881 -1.614 0.000) 4.203 1.690 ( 0.006 -0.662 0.000) 0.662 1.946 ( -0.243 -0.560 0.000) 0.611 2.005 ( -2.731 5.154 0.000) 5.833 2.061 ( -2.943 0.275 0.000) 2.956 2.180 ( 7.838 -1.391 0.000) 7.960 2.434 ( 1.287 0.265 0.000) 1.314 3.981 ( 1.974 -7.200 0.000) 7.466 4.226 ( 1.979 1.443 0.000) 2.450 4.685 ( -7.166 -6.419 0.000) 9.620 4.789 ( -5.931 -3.563 0.000) 6.919 4.917 ( 0.830 6.594 0.000) 6.646 5.065 ( -0.820 3.081 0.000) 3.189======================= Grid point 14 (9/84) =======================q-point: ( 0.30 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.908 ( 15.627 2.909 0.000) 15.896 0.920 ( 12.262 1.437 0.000) 12.346 1.327 ( -0.300 -1.669 0.000) 1.696 1.411 ( 9.999 4.921 0.000) 11.144 1.420 ( 1.115 3.414 0.000) 3.591 1.443 ( 2.498 0.094 0.000) 2.499 1.693 ( 0.273 0.384 0.000) 0.471 1.900 ( -4.269 2.575 0.000) 4.985 1.966 ( -6.620 -0.144 0.000) 6.622 1.979 ( -0.368 1.676 0.000) 1.716 2.335 ( 7.889 -1.508 0.000) 8.032 2.471 ( 2.351 -0.372 0.000) 2.381 4.036 ( 3.594 -8.139 0.000) 8.898 4.273 ( 2.975 -0.582 0.000) 3.032 4.531 ( -8.671 -6.444 0.000) 10.803 4.664 ( -6.771 -5.355 0.000) 8.632 4.930 ( 0.602 9.191 0.000) 9.211 5.045 ( -1.436 6.465 0.000) 6.623======================= Grid point 15 (10/84) =======================q-point: ( 0.40 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.125 ( 8.884 -0.481 0.000) 8.897 1.191 ( 12.833 -0.065 0.000) 12.833 1.319 ( 0.198 -1.431 0.000) 1.445 1.395 ( -0.974 0.875 0.000) 1.309 1.429 ( -0.069 4.029 0.000) 4.030 1.616 ( 1.931 2.093 0.000) 2.848 1.705 ( 1.272 1.809 0.000) 2.212 1.812 ( -4.530 3.751 0.000) 5.882 1.854 ( -2.146 0.672 0.000) 2.249 1.963 ( -1.696 0.353 0.000) 1.732 2.462 ( 5.025 -1.770 0.000) 5.328 2.513 ( 1.647 -1.303 0.000) 2.100 4.117 ( 4.951 -7.709 0.000) 9.162 4.340 ( 4.040 -3.158 0.000) 5.127 4.368 ( -8.103 -6.288 0.000) 10.257 4.538 ( -6.314 -6.220 0.000) 8.864 4.945 ( 1.084 10.656 0.000) 10.710 5.011 ( -2.021 9.091 0.000) 9.313======================= Grid point 16 (11/84) =======================q-point: (-0.50 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.248 ( -3.706 -2.586 0.000) 4.519 1.248 ( 3.706 -2.586 0.000) 4.519 1.390 ( -0.464 1.128 0.000) 1.219 1.390 ( 0.464 1.128 0.000) 1.219 1.495 ( -9.964 2.851 0.000) 10.364 1.495 ( 9.964 2.851 0.000) 10.364 1.741 ( -2.724 3.264 0.000) 4.251 1.741 ( 2.724 3.264 0.000) 4.251 1.906 ( -4.170 0.578 0.000) 4.210 1.906 ( 4.170 0.578 0.000) 4.210 2.521 ( -1.124 -1.770 0.000) 2.097 2.521 ( 1.124 -1.770 0.000) 2.097 4.227 ( -6.596 -6.895 0.000) 9.542 4.227 ( 6.596 -6.895 0.000) 9.542 4.427 ( -5.182 -5.341 0.000) 7.442 4.427 ( 5.182 -5.341 0.000) 7.442 4.973 ( -1.818 10.660 0.000) 10.814 4.973 ( 1.818 10.660 0.000) 10.814======================= Grid point 24 (12/84) =======================q-point: ( 0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 124Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.772 ( 10.447 10.447 0.000) 14.774 0.794 ( 8.623 8.623 0.000) 12.194 1.313 ( -0.828 -0.828 0.000) 1.171 1.315 ( 13.024 13.024 0.000) 18.418 1.445 ( 3.207 3.207 0.000) 4.535 1.461 ( -2.251 -2.251 0.000) 3.183 1.690 ( 0.683 0.683 0.000) 0.966 1.930 ( -1.078 -1.078 0.000) 1.524 2.036 ( -3.092 -3.092 0.000) 4.372 2.114 ( 1.870 1.870 0.000) 2.645 2.161 ( 3.368 3.368 0.000) 4.763 2.444 ( 0.741 0.741 0.000) 1.049 3.896 ( -1.683 -1.683 0.000) 2.380 4.239 ( 0.422 0.422 0.000) 0.596 4.537 ( -8.699 -8.699 0.000) 12.303 4.694 ( -6.072 -6.072 0.000) 8.588 5.031 ( 4.942 4.942 0.000) 6.990 5.123 ( 2.715 2.715 0.000) 3.840======================= Grid point 25 (13/84) =======================q-point: ( 0.30 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.971 ( 9.199 3.850 0.000) 9.972 0.994 ( 12.183 6.062 0.000) 13.608 1.300 ( -0.543 -1.065 0.000) 1.195 1.421 ( -1.501 -0.867 0.000) 1.734 1.493 ( 1.641 3.870 0.000) 4.204 1.551 ( 10.670 7.652 0.000) 13.131 1.713 ( 1.628 1.821 0.000) 2.443 1.904 ( -1.732 -1.470 0.000) 2.272 1.949 ( -5.521 -1.691 0.000) 5.774 2.070 ( -3.408 6.369 0.000) 7.224 2.299 ( 7.586 -1.949 0.000) 7.832 2.462 ( 1.098 -0.561 0.000) 1.233 3.902 ( 1.901 -5.235 0.000) 5.569 4.253 ( 1.137 -1.204 0.000) 1.656 4.365 ( -9.102 -9.990 0.000) 13.514 4.569 ( -6.744 -4.968 0.000) 8.376 5.106 ( 3.060 8.477 0.000) 9.013 5.164 ( 1.483 5.697 0.000) 5.887======================= Grid point 26 (14/84) =======================q-point: ( 0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 208Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.125 ( 6.536 0.644 0.000) 6.568 1.198 ( 6.584 0.784 0.000) 6.631 1.310 ( 3.502 0.683 0.000) 3.568 1.407 ( 0.047 0.396 0.000) 0.399 1.510 ( 0.440 4.184 0.000) 4.207 1.667 ( -1.074 2.626 0.000) 2.837 1.750 ( 2.430 2.873 0.000) 3.763 1.861 ( -2.765 0.410 0.000) 2.795 1.876 ( 0.228 1.662 0.000) 1.678 2.004 ( -3.461 4.249 0.000) 5.480 2.421 ( 4.905 -2.173 0.000) 5.365 2.482 ( 0.821 -1.658 0.000) 1.850 3.960 ( 4.106 -7.734 0.000) 8.757 4.198 ( -8.156 -10.268 0.000) 13.113 4.287 ( 2.490 -2.469 0.000) 3.507 4.446 ( -5.863 -3.972 0.000) 7.082 5.152 ( 1.765 10.149 0.000) 10.301 5.180 ( 0.272 8.225 0.000) 8.229======================= Grid point 27 (15/84) =======================q-point: (-0.50 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.212 ( -2.553 -1.042 0.000) 2.758 1.212 ( 2.553 -1.042 0.000) 2.758 1.404 ( -1.899 0.707 0.000) 2.027 1.404 ( 1.899 0.707 0.000) 2.027 1.560 ( -6.281 3.400 0.000) 7.142 1.560 ( 6.281 3.400 0.000) 7.142 1.804 ( -3.037 2.655 0.000) 4.034 1.804 ( 3.037 2.655 0.000) 4.034 1.935 ( -3.890 2.573 0.000) 4.664 1.935 ( 3.890 2.573 0.000) 4.664 2.480 ( -1.358 -2.101 0.000) 2.502 2.480 ( 1.358 -2.101 0.000) 2.502 4.059 ( -6.276 -9.469 0.000) 11.360 4.059 ( 6.276 -9.469 0.000) 11.360 4.350 ( -4.177 -3.261 0.000) 5.299 4.350 ( 4.177 -3.261 0.000) 5.299 5.176 ( -0.750 9.918 0.000) 9.947 5.176 ( 0.750 9.918 0.000) 9.947======================= Grid point 36 (16/84) =======================q-point: ( 0.30 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.059 ( 5.069 5.069 0.000) 7.169 1.126 ( 7.068 7.068 0.000) 9.996 1.292 ( 0.552 0.552 0.000) 0.781 1.409 ( -0.214 -0.214 0.000) 0.303 1.556 ( 2.398 2.398 0.000) 3.391 1.680 ( 4.798 4.798 0.000) 6.786 1.761 ( 3.022 3.022 0.000) 4.274 1.870 ( -1.771 -1.771 0.000) 2.504 1.907 ( -2.084 -2.084 0.000) 2.947 2.141 ( -0.725 -0.725 0.000) 1.026 2.305 ( 3.918 3.918 0.000) 5.541 2.454 ( -0.045 -0.045 0.000) 0.064 3.839 ( -1.535 -1.535 0.000) 2.170 4.174 ( -9.630 -9.630 0.000) 13.618 4.237 ( -0.280 -0.280 0.000) 0.396 4.470 ( -5.301 -5.301 0.000) 7.497 5.240 ( 5.483 5.483 0.000) 7.755 5.257 ( 4.034 4.034 0.000) 5.705======================= Grid point 37 (17/84) =======================q-point: ( 0.40 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.149 ( 4.023 1.776 0.000) 4.398 1.214 ( 1.346 0.710 0.000) 1.522 1.348 ( 5.327 3.118 0.000) 6.172 1.417 ( 0.904 0.757 0.000) 1.179 1.582 ( 0.620 3.160 0.000) 3.220 1.695 ( -3.096 0.127 0.000) 3.098 1.816 ( 2.203 3.945 0.000) 4.518 1.846 ( -0.636 -1.214 0.000) 1.370 1.909 ( 2.720 1.403 0.000) 3.060 2.079 ( -4.570 2.150 0.000) 5.050 2.399 ( 4.487 0.489 0.000) 4.513 2.460 ( 0.435 -0.366 0.000) 0.568 3.838 ( 1.359 -4.951 0.000) 5.134 4.008 ( -7.522 -9.210 0.000) 11.891 4.247 ( 1.463 -1.547 0.000) 2.129 4.372 ( -4.776 -3.860 0.000) 6.141 5.316 ( 2.503 6.889 0.000) 7.330 5.317 ( 2.177 5.967 0.000) 6.351======================= Grid point 38 (18/84) =======================q-point: (-0.50 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.205 ( -1.792 0.200 0.000) 1.803 1.205 ( 1.792 0.200 0.000) 1.803 1.424 ( -1.254 1.359 0.000) 1.850 1.424 ( 1.254 1.359 0.000) 1.850 1.615 ( -3.713 2.228 0.000) 4.330 1.615 ( 3.713 2.228 0.000) 4.330 1.839 ( -0.447 1.461 0.000) 1.527 1.839 ( 0.447 1.461 0.000) 1.527 1.987 ( -4.772 1.973 0.000) 5.164 1.987 ( 4.772 1.973 0.000) 5.164 2.456 ( -1.348 -0.141 0.000) 1.356 2.456 ( 1.348 -0.141 0.000) 1.356 3.893 ( -4.444 -7.626 0.000) 8.826 3.893 ( 4.444 -7.626 0.000) 8.826 4.293 ( -3.343 -2.673 0.000) 4.280 4.293 ( 3.343 -2.673 0.000) 4.280 5.339 ( -0.056 7.007 0.000) 7.008 5.339 ( 0.056 7.007 0.000) 7.008======================= Grid point 48 (19/84) =======================q-point: ( 0.40 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 124Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.186 ( 1.802 1.802 0.000) 2.548 1.222 ( 0.001 0.001 0.000) 0.002 1.415 ( 3.317 3.317 0.000) 4.690 1.438 ( 1.331 1.331 0.000) 1.882 1.623 ( 1.117 1.117 0.000) 1.580 1.676 ( -1.834 -1.834 0.000) 2.594 1.838 ( 0.747 0.747 0.000) 1.057 1.896 ( 3.432 3.432 0.000) 4.853 1.916 ( 0.183 0.183 0.000) 0.259 2.068 ( -2.795 -2.795 0.000) 3.953 2.437 ( 2.691 2.691 0.000) 3.806 2.468 ( 0.850 0.850 0.000) 1.203 3.773 ( -1.728 -1.728 0.000) 2.443 3.858 ( -6.231 -6.231 0.000) 8.812 4.232 ( 0.063 0.063 0.000) 0.089 4.302 ( -3.311 -3.311 0.000) 4.683 5.406 ( 3.279 3.279 0.000) 4.638 5.412 ( 3.196 3.196 0.000) 4.519======================= Grid point 49 (20/84) =======================q-point: (-0.50 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.213 ( -0.962 0.405 0.000) 1.044 1.213 ( 0.962 0.405 0.000) 1.044 1.453 ( -0.345 1.462 0.000) 1.502 1.453 ( 0.345 1.462 0.000) 1.502 1.641 ( -1.384 0.546 0.000) 1.488 1.641 ( 1.384 0.546 0.000) 1.488 1.872 ( -2.416 2.109 0.000) 3.207 1.872 ( 2.416 2.109 0.000) 3.207 1.993 ( -4.610 -1.095 0.000) 4.738 1.993 ( 4.610 -1.095 0.000) 4.738 2.473 ( -0.718 1.525 0.000) 1.685 2.473 ( 0.718 1.525 0.000) 1.685 3.777 ( -2.196 -4.326 0.000) 4.852 3.777 ( 2.196 -4.326 0.000) 4.852 4.251 ( -1.907 -1.627 0.000) 2.507 4.251 ( 1.907 -1.627 0.000) 2.507 5.440 ( -0.246 3.551 0.000) 3.560 5.440 ( 0.246 3.551 0.000) 3.560======================= Grid point 65 (21/84) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.217 ( 0.000 0.000 0.000) 0.000 1.217 ( 0.000 0.000 0.000) 0.000 1.469 ( 0.000 0.000 0.000) 0.000 1.469 ( 0.000 0.000 0.000) 0.000 1.644 ( 0.000 0.000 0.000) 0.000 1.644 ( 0.000 0.000 0.000) 0.000 1.903 ( 0.000 0.000 0.000) 0.000 1.903 ( 0.000 0.000 0.000) 0.000 1.971 ( 0.000 0.000 0.000) 0.000 1.971 ( 0.000 0.000 0.000) 0.000 2.492 ( 0.000 0.000 0.000) 0.000 2.492 ( 0.000 0.000 0.000) 0.000 3.734 ( 0.000 0.000 0.000) 0.000 3.734 ( 0.000 0.000 0.000) 0.000 4.235 ( 0.000 0.000 0.000) 0.000 4.235 ( 0.000 0.000 0.000) 0.000 5.474 ( 0.000 0.000 0.000) 0.000 5.474 ( 0.000 0.000 0.000) 0.000======================= Grid point 121 (22/84) =======================q-point: ( 0.00 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.235 ( 0.000 0.000 11.553) 11.553 0.235 ( 0.000 0.000 11.553) 11.553 0.465 ( 0.000 0.000 23.634) 23.634 1.234 ( 0.000 0.000 -4.503) 4.503 1.234 ( -0.000 -0.000 -4.503) 4.503 1.644 ( 0.000 0.000 -1.054) 1.054 1.741 ( 0.000 0.000 2.490) 2.490 1.741 ( 0.000 -0.000 2.490) 2.490 2.023 ( -0.000 0.000 -0.629) 0.629 2.023 ( 0.000 0.000 -0.629) 0.629 2.213 ( 0.000 0.000 -13.576) 13.576 2.647 ( 0.000 0.000 7.656) 7.656 4.082 ( 0.000 0.000 0.232) 0.232 4.099 ( -0.000 0.000 0.017) 0.017 4.099 ( 0.000 0.000 0.017) 0.017 4.890 ( -0.000 -0.000 0.036) 0.036 4.890 ( 0.000 0.000 0.036) 0.036 5.492 ( 0.000 -0.000 -0.197) 0.197======================= Grid point 122 (23/84) =======================q-point: ( 0.10 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.329 ( 8.251 0.000 8.579) 11.903 0.401 ( 13.501 0.000 6.589) 15.023 0.682 ( 19.262 0.000 14.495) 24.107 1.247 ( 1.306 0.000 -4.397) 4.586 1.280 ( 3.233 0.000 -4.842) 5.822 1.576 ( -4.033 0.000 0.514) 4.066 1.737 ( -0.452 0.000 2.369) 2.412 1.835 ( 5.749 0.000 -3.342) 6.650 2.003 ( -2.037 0.000 -0.511) 2.100 2.007 ( -2.945 0.000 -5.819) 6.522 2.172 ( 0.853 0.000 0.129) 0.863 2.551 ( -3.859 0.000 10.063) 10.778 4.083 ( 0.872 0.000 -0.230) 0.902 4.119 ( 2.135 0.000 0.029) 2.135 4.439 ( 17.816 0.000 -15.765) 23.790 4.867 ( -2.568 0.000 -0.022) 2.568 4.872 ( -1.791 0.000 0.005) 1.791 5.326 ( -11.976 0.000 6.790) 13.767======================= Grid point 123 (24/84) =======================q-point: ( 0.20 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.541 ( 13.481 0.000 0.779) 13.504 0.673 ( 14.295 0.000 3.630) 14.749 1.081 ( 20.584 0.000 8.725) 22.357 1.281 ( 2.135 0.000 -3.953) 4.492 1.322 ( 0.927 0.000 -5.322) 5.402 1.508 ( -3.026 0.000 1.326) 3.304 1.724 ( -0.891 0.000 1.947) 2.141 1.906 ( -1.426 0.000 -6.175) 6.338 1.947 ( -3.779 0.000 -0.214) 3.785 1.964 ( 2.236 0.000 -5.178) 5.640 2.256 ( 6.449 0.000 3.832) 7.502 2.512 ( -0.760 0.000 6.670) 6.713 4.107 ( 1.533 0.000 -0.078) 1.535 4.179 ( 4.063 0.000 0.046) 4.063 4.644 ( 4.787 0.000 -9.989) 11.077 4.784 ( -5.771 0.000 -0.910) 5.842 4.822 ( -3.484 0.000 -0.067) 3.485 5.132 ( -7.931 0.000 6.045) 9.972======================= Grid point 124 (25/84) =======================q-point: ( 0.30 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.820 ( 15.185 0.000 -4.046) 15.715 0.932 ( 12.612 0.000 2.318) 12.824 1.313 ( 0.176 0.000 -5.904) 5.906 1.322 ( 1.940 0.000 -2.919) 3.505 1.390 ( 4.180 0.000 1.274) 4.370 1.504 ( 7.363 0.000 5.710) 9.317 1.704 ( -1.106 0.000 1.132) 1.583 1.832 ( -4.225 0.000 -7.049) 8.218 1.863 ( -4.853 0.000 0.093) 4.854 2.032 ( 2.795 0.000 0.751) 2.894 2.388 ( 6.855 0.000 3.100) 7.523 2.516 ( 1.060 0.000 3.786) 3.932 4.142 ( 2.287 0.000 0.001) 2.287 4.272 ( 5.563 0.000 0.036) 5.563 4.588 ( -8.531 0.000 -0.199) 8.534 4.741 ( -4.958 0.000 -0.130) 4.960 4.746 ( 1.389 0.000 -5.961) 6.120 5.010 ( -5.435 0.000 3.713) 6.582======================= Grid point 125 (26/84) =======================q-point: ( 0.40 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.102 ( 13.824 0.000 -7.344) 15.654 1.147 ( 9.683 0.000 1.472) 9.794 1.317 ( 0.729 0.000 -4.304) 4.365 1.342 ( -0.320 0.000 -1.242) 1.282 1.369 ( -2.279 0.000 -2.033) 3.054 1.573 ( -5.386 0.000 -4.126) 6.785 1.688 ( -0.337 0.000 0.129) 0.361 1.771 ( -4.543 0.000 0.129) 4.545 1.851 ( 7.250 0.000 4.321) 8.440 2.049 ( -1.149 0.000 4.959) 5.090 2.501 ( 4.568 0.000 1.922) 4.956 2.544 ( 1.483 0.000 1.782) 2.318 4.199 ( 3.758 0.000 -0.072) 3.759 4.388 ( 6.439 0.000 -0.018) 6.439 4.423 ( -8.058 0.000 -0.009) 8.058 4.635 ( -6.052 0.000 -0.140) 6.053 4.778 ( 2.019 0.000 -3.270) 3.843 4.912 ( -4.832 0.000 1.710) 5.126======================= Grid point 126 (27/84) =======================q-point: (-0.50 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.292 ( -5.183 0.000 0.434) 5.201 1.292 ( 5.183 0.000 0.434) 5.201 1.296 ( -4.650 0.000 -7.452) 8.784 1.296 ( 4.650 0.000 -7.452) 8.784 1.411 ( -8.651 0.000 -3.031) 9.167 1.411 ( 8.651 0.000 -3.031) 9.167 1.703 ( -2.204 0.000 -0.184) 2.212 1.703 ( 2.204 0.000 -0.184) 2.212 1.986 ( -5.495 0.000 6.406) 8.440 1.986 ( 5.495 0.000 6.406) 8.440 2.554 ( -0.914 0.000 1.406) 1.677 2.554 ( 0.914 0.000 1.406) 1.677 4.290 ( -5.843 0.000 -0.121) 5.844 4.290 ( 5.843 0.000 -0.121) 5.844 4.513 ( -6.591 0.000 -0.091) 6.591 4.513 ( 6.591 0.000 -0.091) 6.591 4.831 ( -3.580 0.000 -0.629) 3.634 4.831 ( 3.580 0.000 -0.629) 3.634======================= Grid point 133 (28/84) =======================q-point: ( 0.10 0.10 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.414 ( 7.385 7.385 5.960) 12.024 0.489 ( 9.493 9.493 6.198) 14.786 0.842 ( 14.560 14.560 10.392) 23.064 1.279 ( 2.228 2.228 -4.892) 5.818 1.287 ( 1.243 1.243 -4.039) 4.405 1.544 ( -2.725 -2.725 0.307) 3.866 1.728 ( -0.466 -0.466 2.875) 2.950 1.880 ( 3.161 3.161 -4.223) 6.150 1.957 ( -2.291 -2.291 -6.613) 7.364 2.056 ( 1.723 1.723 -0.648) 2.521 2.160 ( 0.509 0.509 2.291) 2.401 2.527 ( -1.697 -1.697 8.489) 8.822 3.990 ( -2.485 -2.485 1.012) 3.657 4.183 ( 1.995 1.995 -0.726) 2.913 4.597 ( 10.516 10.516 -14.289) 20.624 4.799 ( -4.725 -4.725 0.016) 6.682 4.893 ( -0.513 -0.513 -0.155) 0.742 5.246 ( -6.490 -6.490 6.881) 11.471======================= Grid point 134 (29/84) =======================q-point: ( 0.20 0.10 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.600 ( 11.991 5.988 0.596) 13.416 0.715 ( 12.928 4.455 4.335) 14.345 1.153 ( 15.562 6.558 4.975) 17.605 1.307 ( 2.451 2.288 -2.160) 3.988 1.333 ( 2.215 1.818 -5.178) 5.918 1.491 ( -2.449 -1.541 1.317) 3.179 1.721 ( -0.436 -0.110 2.592) 2.631 1.871 ( -3.504 -2.588 -7.639) 8.794 1.977 ( 3.281 2.730 -2.606) 5.001 2.033 ( -3.094 5.689 -1.023) 6.556 2.236 ( 6.387 -2.109 3.557) 7.609 2.503 ( -0.640 -0.817 5.902) 5.992 3.990 ( 1.767 -6.803 0.823) 7.077 4.219 ( 2.086 1.263 -0.684) 2.533 4.681 ( -6.446 -4.821 -0.715) 8.081 4.734 ( 1.551 1.941 -5.559) 6.089 4.853 ( -2.222 2.508 -2.549) 4.210 5.140 ( -4.052 0.932 4.710) 6.282======================= Grid point 135 (30/84) =======================q-point: ( 0.30 0.10 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.853 ( 13.861 3.458 -3.489) 14.706 0.955 ( 11.704 2.188 2.797) 12.231 1.284 ( 1.110 -1.376 -3.346) 3.784 1.366 ( 1.157 3.016 -4.557) 5.586 1.407 ( 0.492 0.995 -1.308) 1.715 1.528 ( 9.534 2.947 6.357) 11.832 1.711 ( -0.558 0.751 1.496) 1.765 1.795 ( -3.534 -1.896 -6.738) 7.841 1.945 ( -4.923 6.342 -0.026) 8.028 2.039 ( 1.921 0.673 1.337) 2.435 2.369 ( 6.923 -2.002 2.771) 7.721 2.505 ( 0.826 -1.032 3.275) 3.532 4.041 ( 3.386 -7.934 0.446) 8.638 4.268 ( 3.098 -0.694 -0.478) 3.210 4.530 ( -8.692 -6.456 -0.076) 10.827 4.669 ( -6.289 -4.701 0.478) 7.866 4.865 ( 2.132 9.452 -5.350) 11.069 5.079 ( -2.817 5.608 2.598) 6.792======================= Grid point 136 (31/84) =======================q-point: ( 0.40 0.10 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.109 ( 12.375 0.914 -5.530) 13.585 1.148 ( 8.209 0.159 0.306) 8.216 1.293 ( -0.167 -1.574 -1.131) 1.945 1.373 ( -0.151 1.173 -2.384) 2.661 1.393 ( -0.435 3.458 -3.656) 5.052 1.585 ( -5.007 1.129 -4.610) 6.899 1.706 ( 0.348 1.813 0.064) 1.847 1.795 ( -0.535 1.917 1.087) 2.268 1.885 ( 2.681 3.806 3.752) 5.980 2.048 ( -1.245 -0.090 5.067) 5.218 2.482 ( 4.569 -1.907 1.827) 5.277 2.529 ( 1.238 -1.520 1.608) 2.536 4.118 ( 4.774 -7.631 0.088) 9.002 4.337 ( 4.209 -3.162 -0.220) 5.269 4.366 ( -8.136 -6.338 -0.173) 10.314 4.544 ( -6.482 -5.945 0.569) 8.814 4.909 ( 2.473 10.667 -3.138) 11.391 5.022 ( -3.154 8.565 0.884) 9.170======================= Grid point 137 (32/84) =======================q-point: (-0.50 0.10 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.251 ( -2.619 -2.069 -0.544) 3.382 1.251 ( 2.619 -2.069 -0.544) 3.382 1.313 ( -6.101 0.366 -6.344) 8.809 1.313 ( 6.101 0.366 -6.344) 8.809 1.456 ( -6.541 3.866 -2.445) 7.982 1.456 ( 6.541 3.866 -2.445) 7.982 1.736 ( -2.909 3.106 -0.360) 4.271 1.736 ( 2.909 3.106 -0.360) 4.271 1.989 ( -4.914 0.428 6.293) 7.996 1.989 ( 4.914 0.428 6.293) 7.996 2.535 ( -0.984 -1.826 1.383) 2.493 2.535 ( 0.984 -1.826 1.383) 2.493 4.225 ( -6.520 -6.877 -0.146) 9.477 4.225 ( 6.520 -6.877 -0.146) 9.477 4.429 ( -5.433 -5.212 0.174) 7.531 4.429 ( 5.433 -5.212 0.174) 7.531 4.962 ( -3.061 10.355 -1.014) 10.846 4.962 ( 3.061 10.355 -1.014) 10.846======================= Grid point 145 (33/84) =======================q-point: ( 0.20 0.20 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.753 ( 9.562 9.562 -0.860) 13.550 0.841 ( 8.335 8.335 4.532) 12.628 1.248 ( 2.005 2.005 -3.041) 4.158 1.391 ( 3.444 3.444 -4.970) 6.959 1.391 ( 5.180 5.180 -0.345) 7.334 1.473 ( 2.135 2.135 5.418) 6.202 1.724 ( 0.454 0.454 2.855) 2.926 1.815 ( -3.166 -3.166 -8.857) 9.924 2.027 ( 2.097 2.097 -0.913) 3.103 2.155 ( 3.395 3.395 -0.625) 4.842 2.186 ( 0.293 0.293 4.301) 4.321 2.487 ( -0.743 -0.743 4.034) 4.168 3.907 ( -1.848 -1.848 0.967) 2.787 4.233 ( 0.588 0.588 -0.617) 1.035 4.538 ( -8.670 -8.670 0.070) 12.261 4.699 ( -5.313 -5.313 0.448) 7.527 4.951 ( 5.980 5.980 -6.408) 10.610 5.165 ( 1.442 1.442 2.843) 3.499======================= Grid point 146 (34/84) =======================q-point: ( 0.30 0.20 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.950 ( 10.629 6.457 -3.105) 12.818 1.011 ( 8.856 3.703 3.277) 10.143 1.266 ( 0.524 -0.510 -1.970) 2.101 1.398 ( -1.065 -0.171 -2.434) 2.662 1.450 ( 2.326 4.047 -4.049) 6.179 1.607 ( 5.978 4.190 2.057) 7.585 1.735 ( 0.649 1.784 1.822) 2.631 1.767 ( -0.254 -0.590 -4.939) 4.981 2.044 ( -1.260 0.509 3.065) 3.353 2.090 ( -3.634 7.220 1.480) 8.217 2.317 ( 7.359 -3.136 1.671) 8.172 2.481 ( 0.249 -1.302 2.112) 2.493 3.907 ( 1.606 -5.354 0.504) 5.612 4.250 ( 1.315 -0.984 -0.289) 1.668 4.365 ( -9.142 -9.897 0.056) 13.473 4.577 ( -6.825 -5.101 0.778) 8.556 5.048 ( 4.218 8.878 -4.902) 10.983 5.186 ( 0.545 5.122 1.503) 5.366======================= Grid point 147 (35/84) =======================q-point: ( 0.40 0.20 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.140 ( 8.060 2.061 -0.812) 8.359 1.159 ( 6.912 1.292 -3.027) 7.656 1.269 ( -0.274 -0.825 -0.433) 0.971 1.385 ( -0.826 0.472 -3.017) 3.163 1.479 ( 1.302 4.804 -3.101) 5.864 1.607 ( -3.351 0.946 -5.547) 6.550 1.753 ( 1.598 3.088 0.166) 3.481 1.831 ( 2.825 1.852 2.229) 4.047 1.981 ( -2.180 4.857 4.237) 6.804 2.055 ( -1.632 1.471 4.588) 5.087 2.435 ( 4.764 -2.645 1.354) 5.615 2.493 ( 0.733 -1.888 1.244) 2.377 3.961 ( 3.934 -7.821 0.071) 8.755 4.198 ( -8.209 -10.174 -0.040) 13.073 4.287 ( 2.636 -2.299 -0.005) 3.498 4.452 ( -6.021 -4.129 0.538) 7.320 5.115 ( 2.833 10.084 -3.235) 10.962 5.184 ( -0.730 7.833 0.088) 7.867======================= Grid point 148 (36/84) =======================q-point: (-0.50 0.20 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.224 ( -2.082 -0.698 0.684) 2.300 1.224 ( 2.082 -0.698 0.684) 2.300 1.320 ( -5.832 0.493 -6.703) 8.899 1.320 ( 5.832 0.493 -6.703) 8.899 1.533 ( -4.017 3.939 -1.996) 5.970 1.533 ( 4.017 3.939 -1.996) 5.970 1.803 ( -3.409 3.425 -0.260) 4.840 1.803 ( 3.409 3.425 -0.260) 4.840 2.009 ( -3.047 1.789 5.882) 6.861 2.009 ( 3.047 1.789 5.882) 6.861 2.493 ( -1.266 -2.295 1.217) 2.890 2.493 ( 1.266 -2.295 1.217) 2.890 4.058 ( -6.262 -9.464 -0.087) 11.348 4.058 ( 6.262 -9.464 -0.087) 11.348 4.353 ( -4.330 -3.254 0.258) 5.423 4.353 ( 4.330 -3.254 0.258) 5.423 5.159 ( -1.822 9.639 -1.549) 9.931 5.159 ( 1.822 9.639 -1.549) 9.931======================= Grid point 157 (37/84) =======================q-point: ( 0.30 0.30 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.083 ( 6.981 6.981 -4.603) 10.893 1.093 ( 4.659 4.659 3.268) 7.355 1.262 ( -0.025 -0.025 -0.579) 0.580 1.395 ( 0.171 0.171 -2.272) 2.285 1.524 ( 3.206 3.206 -2.997) 5.435 1.636 ( -0.989 -0.989 -7.095) 7.231 1.776 ( 2.378 2.378 1.271) 3.595 1.803 ( 3.776 3.776 2.333) 5.828 2.037 ( -0.856 -0.856 5.691) 5.818 2.177 ( -0.983 -0.983 3.299) 3.580 2.301 ( 3.999 3.999 -0.402) 5.670 2.464 ( -0.334 -0.334 1.136) 1.230 3.841 ( -1.761 -1.761 0.153) 2.496 4.175 ( -9.650 -9.650 0.122) 13.647 4.237 ( -0.117 -0.117 0.082) 0.185 4.475 ( -5.453 -5.453 0.482) 7.727 5.191 ( 6.021 6.021 -4.133) 9.465 5.267 ( 3.365 3.365 0.478) 4.783======================= Grid point 158 (38/84) =======================q-point: ( 0.40 0.30 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.173 ( 3.524 1.658 2.270) 4.508 1.204 ( 4.873 2.691 -4.324) 7.049 1.264 ( 0.742 0.349 -2.135) 2.287 1.394 ( -1.134 0.402 -3.960) 4.139 1.563 ( 1.335 3.712 -1.994) 4.420 1.618 ( -0.442 0.290 -4.938) 4.966 1.821 ( 2.263 3.924 0.285) 4.538 1.861 ( 1.523 1.160 2.173) 2.896 2.023 ( -0.132 0.391 7.094) 7.106 2.112 ( -4.013 2.527 3.353) 5.808 2.403 ( 4.778 -0.075 0.335) 4.791 2.468 ( 0.438 -0.547 0.835) 1.090 3.836 ( 1.268 -5.087 -0.151) 5.245 4.008 ( -7.616 -9.245 0.009) 11.978 4.250 ( 1.497 -1.448 0.251) 2.098 4.375 ( -4.832 -3.957 0.296) 6.253 5.279 ( 3.240 6.976 -3.156) 8.314 5.312 ( 1.332 5.528 -0.721) 5.732======================= Grid point 159 (39/84) =======================q-point: (-0.50 0.30 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.221 ( -1.519 0.246 1.231) 1.971 1.221 ( 1.519 0.246 1.231) 1.971 1.333 ( -4.717 0.922 -7.128) 8.598 1.333 ( 4.717 0.922 -7.128) 8.598 1.598 ( -1.902 2.652 -1.432) 3.564 1.598 ( 1.902 2.652 -1.432) 3.564 1.858 ( -1.404 2.501 0.658) 2.943 1.858 ( 1.404 2.501 0.658) 2.943 2.047 ( -2.580 1.500 5.453) 6.217 2.047 ( 2.580 1.500 5.453) 6.217 2.463 ( -1.461 -0.484 0.706) 1.693 2.463 ( 1.461 -0.484 0.706) 1.693 3.891 ( -4.514 -7.698 -0.158) 8.926 3.891 ( 4.514 -7.698 -0.158) 8.926 4.296 ( -3.338 -2.673 0.262) 4.284 4.296 ( 3.338 -2.673 0.262) 4.284 5.318 ( -0.832 6.799 -1.990) 7.133 5.318 ( 0.832 6.799 -1.990) 7.133======================= Grid point 169 (40/84) =======================q-point: ( 0.40 0.40 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.205 ( 1.550 1.550 1.880) 2.888 1.234 ( 0.332 0.332 0.575) 0.742 1.294 ( 2.815 2.815 -7.566) 8.550 1.391 ( -1.023 -1.023 -6.243) 6.409 1.611 ( 1.323 1.323 -1.110) 2.175 1.628 ( 0.799 0.799 -2.578) 2.815 1.881 ( 1.331 1.331 2.386) 3.039 1.895 ( 3.261 3.261 -0.092) 4.612 2.018 ( -0.370 -0.370 7.642) 7.660 2.108 ( -2.514 -2.514 4.187) 5.493 2.436 ( 2.756 2.756 -0.118) 3.899 2.473 ( 0.706 0.706 0.482) 1.109 3.770 ( -1.771 -1.771 -0.327) 2.526 3.857 ( -6.330 -6.330 -0.120) 8.953 4.236 ( 0.053 0.053 0.325) 0.334 4.304 ( -3.313 -3.313 0.210) 4.691 5.379 ( 3.534 3.534 -2.777) 5.717 5.392 ( 2.741 2.741 -1.600) 4.194======================= Grid point 170 (41/84) =======================q-point: (-0.50 0.40 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.228 ( -0.815 0.352 1.401) 1.659 1.228 ( 0.815 0.352 1.401) 1.659 1.352 ( -2.857 0.916 -7.978) 8.523 1.352 ( 2.857 0.916 -7.978) 8.523 1.630 ( -0.665 0.734 -1.024) 1.425 1.630 ( 0.665 0.734 -1.024) 1.425 1.912 ( -1.385 3.348 1.552) 3.941 1.912 ( 1.385 3.348 1.552) 3.941 2.045 ( -3.277 -1.680 5.654) 6.747 2.045 ( 3.277 -1.680 5.654) 6.747 2.475 ( -0.893 1.354 0.161) 1.630 2.475 ( 0.893 1.354 0.161) 1.630 3.773 ( -2.271 -4.390 -0.291) 4.951 3.773 ( 2.271 -4.390 -0.291) 4.951 4.254 ( -1.860 -1.627 0.261) 2.485 4.254 ( 1.860 -1.627 0.261) 2.485 5.416 ( -0.299 3.438 -2.280) 4.136 5.416 ( 0.299 3.438 -2.280) 4.136======================= Grid point 186 (42/84) =======================q-point: (-0.50 -0.50 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.232 ( 0.000 0.000 1.423) 1.423 1.232 ( 0.000 0.000 1.423) 1.423 1.362 ( 0.000 0.000 -8.481) 8.481 1.362 ( 0.000 0.000 -8.481) 8.481 1.635 ( 0.000 0.000 -0.837) 0.837 1.635 ( 0.000 0.000 -0.837) 0.837 1.967 ( 0.000 0.000 -0.347) 0.347 1.967 ( 0.000 0.000 -0.347) 0.347 2.006 ( -0.000 -0.000 8.053) 8.053 2.006 ( 0.000 0.000 8.053) 8.053 2.492 ( 0.000 0.000 0.007) 0.007 2.492 ( 0.000 0.000 0.007) 0.007 3.730 ( 0.000 0.000 -0.352) 0.352 3.730 ( 0.000 0.000 -0.352) 0.352 4.238 ( 0.000 0.000 0.259) 0.259 4.238 ( 0.000 0.000 0.259) 0.259 5.448 ( 0.000 0.000 -2.382) 2.382 5.448 ( 0.000 0.000 -2.382) 2.382======================= Grid point 242 (43/84) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.435 ( 0.000 -0.000 8.389) 8.389 0.435 ( 0.000 -0.000 8.389) 8.389 0.912 ( 0.000 0.000 21.888) 21.888 1.132 ( 0.000 0.000 -5.189) 5.189 1.132 ( 0.000 0.000 -5.189) 5.189 1.585 ( -0.000 0.000 -6.480) 6.480 1.792 ( 0.000 0.000 2.318) 2.318 1.792 ( 0.000 0.000 2.318) 2.318 1.960 ( -0.000 0.000 -10.754) 10.754 2.008 ( 0.000 -0.000 -0.851) 0.851 2.008 ( 0.000 0.000 -0.851) 0.851 2.760 ( -0.000 0.000 3.928) 3.928 4.087 ( 0.000 0.000 0.232) 0.232 4.099 ( 0.000 0.000 0.017) 0.017 4.099 ( -0.000 0.000 0.017) 0.017 4.890 ( 0.000 0.000 0.036) 0.036 4.890 ( 0.000 0.000 0.036) 0.036 5.487 ( 0.000 0.000 -0.194) 0.194======================= Grid point 243 (44/84) =======================q-point: ( 0.10 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.533 ( 6.597 0.000 10.356) 12.278 0.540 ( 9.749 0.000 6.661) 11.807 0.970 ( 7.747 0.000 12.049) 14.324 1.147 ( 1.580 0.000 -5.074) 5.314 1.175 ( 3.416 0.000 -2.829) 4.435 1.598 ( 0.774 0.000 -0.947) 1.223 1.764 ( -2.412 0.000 -4.633) 5.223 1.785 ( -0.776 0.000 2.147) 2.283 1.864 ( -2.851 0.000 -6.036) 6.676 1.991 ( -1.738 0.000 -0.683) 1.867 2.153 ( 8.569 0.000 -0.897) 8.616 2.702 ( -4.411 0.000 5.045) 6.701 4.082 ( 0.849 0.000 0.111) 0.856 4.120 ( 2.157 0.000 0.029) 2.158 4.264 ( 12.475 0.000 -4.347) 13.211 4.866 ( -2.771 0.000 -0.066) 2.772 4.873 ( -1.856 0.000 0.005) 1.856 5.394 ( -8.522 0.000 1.545) 8.661======================= Grid point 244 (45/84) =======================q-point: ( 0.20 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.644 ( 6.298 0.000 9.199) 11.148 0.759 ( 12.355 0.000 4.573) 13.175 1.126 ( 3.833 0.000 -8.306) 9.148 1.191 ( 2.887 0.000 -4.652) 5.475 1.300 ( 11.627 0.000 7.454) 13.811 1.569 ( -3.337 0.000 3.444) 4.795 1.748 ( -0.087 0.000 -7.703) 7.703 1.762 ( -1.571 0.000 1.662) 2.287 1.877 ( 4.622 0.000 -4.488) 6.443 1.942 ( -3.346 0.000 -0.280) 3.357 2.309 ( 7.689 0.000 1.610) 7.856 2.632 ( -2.805 0.000 4.665) 5.444 4.107 ( 1.617 0.000 0.099) 1.620 4.180 ( 4.073 0.000 0.046) 4.073 4.479 ( 8.992 0.000 -6.080) 10.855 4.773 ( -7.138 0.000 -0.394) 7.149 4.820 ( -3.570 0.000 -0.067) 3.571 5.220 ( -8.552 0.000 3.003) 9.064======================= Grid point 245 (46/84) =======================q-point: ( 0.30 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.796 ( 9.354 0.000 2.336) 9.641 0.991 ( 11.484 0.000 3.309) 11.951 1.162 ( 1.723 0.000 -9.017) 9.180 1.253 ( 3.420 0.000 -3.735) 5.064 1.408 ( -3.321 0.000 0.790) 3.414 1.561 ( 0.805 0.000 -1.615) 1.804 1.726 ( -2.093 0.000 0.946) 2.297 1.788 ( 7.196 0.000 4.039) 8.252 1.865 ( -4.591 0.000 0.092) 4.592 2.004 ( 7.150 0.000 -3.330) 7.887 2.443 ( 6.222 0.000 2.149) 6.582 2.594 ( -1.197 0.000 3.452) 3.654 4.143 ( 2.231 0.000 0.064) 2.232 4.273 ( 5.526 0.000 0.036) 5.527 4.581 ( -4.115 0.000 -0.659) 4.167 4.636 ( -0.153 0.000 -4.403) 4.406 4.738 ( -5.004 0.000 -0.130) 5.006 5.076 ( -6.926 0.000 2.668) 7.422======================= Grid point 246 (47/84) =======================q-point: ( 0.40 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.979 ( 9.280 0.000 -4.242) 10.204 1.185 ( 8.543 0.000 2.245) 8.833 1.209 ( 2.007 0.000 -6.201) 6.518 1.309 ( 1.925 0.000 -2.025) 2.794 1.316 ( -3.753 0.000 -2.617) 4.576 1.497 ( -5.938 0.000 -2.504) 6.445 1.691 ( -1.203 0.000 0.166) 1.215 1.773 ( -4.790 0.000 0.100) 4.791 1.968 ( 8.949 0.000 6.029) 10.790 2.106 ( 2.687 0.000 0.799) 2.804 2.541 ( 3.819 0.000 1.763) 4.206 2.585 ( 0.185 0.000 2.056) 2.064 4.197 ( 3.631 0.000 -0.055) 3.631 4.387 ( 6.359 0.000 -0.018) 6.359 4.422 ( -8.256 0.000 -0.039) 8.257 4.632 ( -6.027 0.000 -0.140) 6.029 4.712 ( 4.833 0.000 -2.936) 5.655 4.945 ( -6.903 0.000 1.372) 7.038======================= Grid point 247 (48/84) =======================q-point: (-0.50 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.138 ( -7.213 0.000 -7.014) 10.061 1.138 ( 7.213 0.000 -7.014) 10.061 1.301 ( -3.228 0.000 0.442) 3.258 1.301 ( 3.228 0.000 0.442) 3.258 1.370 ( -6.626 0.000 -1.433) 6.779 1.370 ( 6.626 0.000 -1.433) 6.779 1.699 ( -2.382 0.000 -0.194) 2.390 1.699 ( 2.382 0.000 -0.194) 2.390 2.094 ( -3.881 0.000 4.025) 5.591 2.094 ( 3.881 0.000 4.025) 5.591 2.585 ( -0.834 0.000 1.485) 1.703 2.585 ( 0.834 0.000 1.485) 1.703 4.287 ( -5.857 0.000 -0.130) 5.859 4.287 ( 5.857 0.000 -0.130) 5.859 4.511 ( -6.513 0.000 -0.091) 6.514 4.511 ( 6.513 0.000 -0.091) 6.514 4.817 ( -6.206 0.000 -0.606) 6.235 4.817 ( 6.206 0.000 -0.606) 6.235======================= Grid point 254 (49/84) =======================q-point: ( 0.10 0.10 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 170Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.587 ( 4.345 4.345 10.150) 11.866 0.626 ( 8.260 8.260 6.923) 13.578 1.028 ( 5.982 5.982 4.351) 9.514 1.168 ( 1.854 1.854 -5.743) 6.313 1.209 ( 3.749 3.749 0.567) 5.332 1.592 ( -1.015 -1.015 3.093) 3.410 1.741 ( -1.719 -1.719 -9.898) 10.192 1.786 ( -0.270 -0.270 2.544) 2.572 1.844 ( 0.337 0.337 -3.924) 3.953 2.040 ( 1.718 1.718 -0.852) 2.574 2.176 ( 3.549 3.549 0.123) 5.021 2.668 ( -2.965 -2.965 5.073) 6.581 4.011 ( -2.203 -2.203 0.994) 3.270 4.167 ( 1.750 1.750 -0.722) 2.578 4.408 ( 11.252 11.252 -5.668) 16.892 4.799 ( -4.730 -4.730 0.016) 6.689 4.889 ( -0.849 -0.849 -0.214) 1.220 5.328 ( -5.924 -5.924 2.293) 8.686======================= Grid point 255 (50/84) =======================q-point: ( 0.20 0.10 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.683 ( 6.153 3.835 7.579) 10.488 0.819 ( 11.065 5.774 5.671) 13.709 1.130 ( 3.315 0.734 -7.367) 8.112 1.213 ( 2.801 2.286 -5.835) 6.864 1.340 ( 8.848 3.451 5.386) 10.918 1.555 ( -1.996 -0.946 2.743) 3.522 1.718 ( -0.363 -1.928 -5.163) 5.523 1.772 ( -1.115 0.591 2.113) 2.461 1.902 ( 5.355 2.777 -4.929) 7.790 2.019 ( -3.060 6.605 -0.605) 7.305 2.288 ( 7.011 -2.100 1.692) 7.512 2.612 ( -2.527 -1.851 4.388) 5.391 4.008 ( 1.363 -6.129 0.843) 6.335 4.204 ( 2.272 0.930 -0.697) 2.552 4.601 ( 7.908 9.463 -5.037) 13.321 4.688 ( -6.678 -6.532 -0.262) 9.345 4.828 ( -5.256 -1.252 -0.600) 5.436 5.214 ( -5.244 -0.337 2.709) 5.912======================= Grid point 256 (51/84) =======================q-point: ( 0.30 0.10 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.826 ( 8.583 3.028 1.434) 9.213 1.024 ( 9.781 3.162 3.915) 11.000 1.184 ( 3.386 2.164 -6.693) 7.807 1.272 ( 3.130 2.189 -4.561) 5.949 1.393 ( -3.276 -1.423 0.007) 3.572 1.552 ( -0.698 -1.007 -3.780) 3.974 1.741 ( -1.637 1.392 1.457) 2.596 1.781 ( 6.958 0.496 5.245) 8.728 1.945 ( -3.771 6.771 -0.021) 7.750 2.022 ( 6.161 1.845 -2.816) 7.021 2.419 ( 6.345 -2.504 1.992) 7.106 2.576 ( -1.201 -1.753 3.246) 3.880 4.050 ( 2.952 -7.575 0.459) 8.143 4.257 ( 3.347 -0.877 -0.511) 3.498 4.529 ( -8.816 -6.559 -0.029) 10.988 4.680 ( -4.581 -2.451 0.555) 5.224 4.759 ( 2.986 8.517 -4.801) 10.223 5.127 ( -4.307 4.389 1.986) 6.462======================= Grid point 257 (52/84) =======================q-point: ( 0.40 0.10 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.993 ( 8.460 1.386 -4.497) 9.681 1.171 ( 5.317 0.160 0.466) 5.340 1.264 ( 1.464 2.859 -2.295) 3.947 1.317 ( -0.271 0.450 -2.146) 2.210 1.320 ( 1.220 1.801 -2.744) 3.502 1.499 ( -3.968 0.311 -3.150) 5.076 1.710 ( -0.931 1.876 0.226) 2.106 1.811 ( -4.423 3.353 0.318) 5.559 1.986 ( 7.119 2.124 5.366) 9.165 2.108 ( 2.166 0.272 1.016) 2.408 2.520 ( 4.012 -2.117 1.693) 4.842 2.568 ( 0.190 -1.725 2.030) 2.670 4.120 ( 4.413 -7.488 0.091) 8.692 4.333 ( 4.588 -3.143 -0.224) 5.566 4.362 ( -8.216 -6.417 -0.183) 10.427 4.556 ( -6.806 -5.400 0.539) 8.704 4.844 ( 4.806 10.553 -2.928) 11.959 5.039 ( -4.967 7.601 0.686) 9.106======================= Grid point 258 (53/84) =======================q-point: (-0.50 0.10 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.141 ( -6.766 0.299 -6.622) 9.472 1.141 ( 6.766 0.299 -6.622) 9.472 1.291 ( -3.447 -0.519 1.207) 3.689 1.291 ( 3.447 -0.519 1.207) 3.689 1.413 ( -5.231 3.714 -1.951) 6.705 1.413 ( 5.231 3.714 -1.951) 6.705 1.729 ( -3.128 2.883 -0.305) 4.265 1.729 ( 3.128 2.883 -0.305) 4.265 2.094 ( -3.518 0.164 3.877) 5.238 2.094 ( 3.518 0.164 3.877) 5.238 2.566 ( -0.914 -1.813 1.540) 2.548 2.566 ( 0.914 -1.813 1.540) 2.548 4.222 ( -6.364 -6.836 -0.149) 9.341 4.222 ( 6.364 -6.836 -0.149) 9.341 4.433 ( -5.915 -4.952 0.178) 7.716 4.433 ( 5.915 -4.952 0.178) 7.716 4.940 ( -5.195 9.728 -1.009) 11.074 4.940 ( 5.195 9.728 -1.009) 11.074======================= Grid point 266 (54/84) =======================q-point: ( 0.20 0.20 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.779 ( 5.916 5.916 3.627) 9.119 0.956 ( 7.979 7.979 6.877) 13.214 1.161 ( 2.588 2.588 -5.770) 6.833 1.273 ( 3.715 3.715 -6.752) 8.556 1.388 ( 0.474 0.474 1.409) 1.561 1.546 ( -0.443 -0.443 -3.138) 3.200 1.715 ( 2.805 2.805 2.959) 4.950 1.779 ( 0.010 0.010 2.308) 2.308 1.974 ( 4.404 4.404 -4.468) 7.665 2.140 ( 3.486 3.486 -0.744) 4.986 2.252 ( 0.606 0.606 2.361) 2.512 2.570 ( -2.321 -2.321 3.655) 4.912 3.927 ( -2.176 -2.176 0.935) 3.216 4.220 ( 0.922 0.922 -0.598) 1.435 4.539 ( -8.610 -8.610 0.069) 12.176 4.711 ( -3.028 -3.028 0.881) 4.372 4.824 ( 5.456 5.456 -5.816) 9.662 5.215 ( 0.268 0.268 2.016) 2.052======================= Grid point 267 (55/84) =======================q-point: ( 0.30 0.20 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.901 ( 6.691 4.408 -1.246) 8.109 1.098 ( 6.324 4.331 5.184) 9.253 1.234 ( 4.896 2.852 -1.563) 5.878 1.342 ( 2.700 4.484 -4.912) 7.178 1.362 ( -2.015 -1.070 -2.401) 3.312 1.521 ( -1.597 -2.099 -6.294) 6.824 1.771 ( -0.756 1.619 1.537) 2.356 1.817 ( 6.059 2.997 5.615) 8.788 2.052 ( 2.649 2.999 -1.527) 4.283 2.111 ( -2.556 8.340 0.579) 8.742 2.352 ( 6.856 -4.254 1.666) 8.238 2.534 ( -1.201 -2.376 2.679) 3.777 3.918 ( 1.031 -5.592 0.488) 5.708 4.243 ( 1.664 -0.536 -0.280) 1.770 4.366 ( -9.232 -9.710 0.052) 13.398 4.594 ( -7.098 -5.414 0.851) 8.968 4.947 ( 5.962 9.478 -4.666) 12.130 5.213 ( -0.712 4.157 1.149) 4.372======================= Grid point 268 (56/84) =======================q-point: ( 0.40 0.20 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 304Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.029 ( 6.685 2.320 -5.101) 8.723 1.192 ( 3.258 1.678 1.702) 4.041 1.273 ( -2.768 -0.778 -1.170) 3.104 1.328 ( -0.328 0.651 -0.212) 0.759 1.406 ( 4.340 5.661 -3.714) 8.042 1.512 ( 0.475 1.178 -3.882) 4.084 1.758 ( -0.002 3.125 0.268) 3.136 1.868 ( -1.970 2.034 0.951) 2.987 2.060 ( 1.703 5.306 3.821) 6.757 2.122 ( 0.867 1.478 1.728) 2.434 2.466 ( 4.642 -3.273 1.505) 5.876 2.527 ( 0.217 -2.302 1.830) 2.949 3.962 ( 3.594 -7.993 0.069) 8.764 4.197 ( -8.314 -9.989 -0.051) 12.996 4.286 ( 2.931 -1.959 -0.002) 3.525 4.464 ( -6.329 -4.424 0.540) 7.741 5.047 ( 4.602 9.943 -3.134) 11.396 5.184 ( -2.348 7.023 -0.057) 7.405======================= Grid point 269 (57/84) =======================q-point: (-0.50 0.20 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.151 ( -5.815 0.816 -5.890) 8.317 1.151 ( 5.815 0.816 -5.890) 8.317 1.287 ( -3.121 -0.088 1.850) 3.629 1.287 ( 3.121 -0.088 1.850) 3.629 1.492 ( -3.301 4.291 -2.069) 5.795 1.492 ( 3.301 4.291 -2.069) 5.795 1.795 ( -3.840 3.605 -0.461) 5.288 1.795 ( 3.840 3.605 -0.461) 5.288 2.108 ( -2.180 1.561 3.674) 4.549 2.108 ( 2.180 1.561 3.674) 4.549 2.522 ( -1.291 -2.564 1.546) 3.260 2.522 ( 1.291 -2.564 1.546) 3.260 4.056 ( -6.227 -9.455 -0.091) 11.322 4.056 ( 6.227 -9.455 -0.091) 11.322 4.358 ( -4.638 -3.240 0.265) 5.664 4.358 ( 4.638 -3.240 0.265) 5.664 5.126 ( -3.634 9.068 -1.564) 9.893 5.126 ( 3.634 9.068 -1.564) 9.893======================= Grid point 278 (58/84) =======================q-point: ( 0.30 0.30 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 170Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.988 ( 4.696 4.696 -3.967) 7.736 1.174 ( 3.351 3.351 4.635) 6.628 1.281 ( 0.653 0.653 1.404) 1.681 1.338 ( 0.296 0.296 -2.389) 2.426 1.451 ( 4.971 4.971 -4.175) 8.177 1.486 ( -0.486 -0.486 -6.766) 6.801 1.800 ( 1.418 1.418 1.071) 2.274 1.874 ( 2.299 2.299 3.176) 4.545 2.102 ( 2.194 2.194 1.282) 3.358 2.247 ( -0.613 -0.613 3.294) 3.407 2.292 ( 4.185 4.185 -0.427) 5.933 2.498 ( -1.158 -1.158 1.917) 2.521 3.844 ( -2.206 -2.206 0.148) 3.123 4.177 ( -9.690 -9.690 0.123) 13.704 4.239 ( 0.202 0.202 0.085) 0.298 4.485 ( -5.766 -5.766 0.493) 8.169 5.104 ( 6.887 6.887 -4.060) 10.552 5.275 ( 2.243 2.243 0.311) 3.188======================= Grid point 279 (59/84) =======================q-point: ( 0.40 0.30 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.080 ( 4.934 2.978 -5.446) 7.929 1.223 ( 1.044 1.362 1.411) 2.222 1.255 ( -1.490 -1.004 -1.612) 2.414 1.332 ( -2.021 -0.551 0.420) 2.137 1.509 ( 3.683 4.956 -2.979) 6.856 1.545 ( 3.224 2.137 -2.791) 4.769 1.826 ( 1.328 3.777 0.181) 4.008 1.890 ( -0.693 0.618 0.612) 1.112 2.131 ( 0.933 1.592 3.730) 4.161 2.185 ( -2.852 4.014 3.221) 5.884 2.413 ( 5.380 -1.436 0.708) 5.614 2.491 ( 0.166 -1.127 1.358) 1.772 3.833 ( 1.085 -5.361 -0.152) 5.472 4.008 ( -7.809 -9.306 0.006) 12.149 4.255 ( 1.569 -1.253 0.250) 2.023 4.382 ( -4.942 -4.155 0.301) 6.464 5.211 ( 4.410 7.140 -3.179) 8.974 5.296 ( -0.036 4.653 -0.766) 4.716======================= Grid point 280 (60/84) =======================q-point: (-0.50 0.30 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.171 ( -4.386 1.247 -5.435) 7.094 1.171 ( 4.386 1.247 -5.435) 7.094 1.283 ( -2.570 -0.370 1.689) 3.098 1.283 ( 2.570 -0.370 1.689) 3.098 1.566 ( -1.292 3.157 -1.662) 3.794 1.566 ( 1.292 3.157 -1.662) 3.794 1.858 ( -2.076 3.119 -0.316) 3.760 1.858 ( 2.076 3.119 -0.316) 3.760 2.148 ( -1.188 2.027 4.006) 4.645 2.148 ( 1.188 2.027 4.006) 4.645 2.481 ( -1.768 -1.310 1.076) 2.449 2.481 ( 1.768 -1.310 1.076) 2.449 3.887 ( -4.650 -7.842 -0.161) 9.119 3.887 ( 4.650 -7.842 -0.161) 9.119 4.302 ( -3.332 -2.675 0.265) 4.281 4.302 ( 3.332 -2.675 0.265) 4.281 5.275 ( -2.228 6.376 -2.017) 7.049 5.275 ( 2.228 6.376 -2.017) 7.049======================= Grid point 290 (61/84) =======================q-point: ( 0.40 0.40 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.140 ( 3.192 3.192 -5.688) 7.262 1.230 ( -1.192 -1.192 -4.378) 4.692 1.248 ( 0.933 0.933 2.136) 2.511 1.307 ( -1.816 -1.816 0.394) 2.598 1.585 ( 1.853 1.853 -1.384) 2.964 1.585 ( 2.584 2.584 -1.904) 4.120 1.893 ( 2.918 2.918 -0.093) 4.127 1.904 ( 1.003 1.003 0.215) 1.434 2.145 ( 0.281 0.281 4.687) 4.704 2.205 ( -1.688 -1.688 4.583) 5.167 2.434 ( 2.887 2.887 -0.114) 4.084 2.486 ( 0.223 0.223 0.769) 0.831 3.763 ( -1.859 -1.859 -0.329) 2.650 3.854 ( -6.529 -6.529 -0.119) 9.235 4.243 ( 0.035 0.035 0.324) 0.328 4.309 ( -3.319 -3.319 0.210) 4.699 5.318 ( 4.033 4.033 -2.902) 6.400 5.359 ( 1.844 1.844 -1.543) 3.030======================= Grid point 291 (62/84) =======================q-point: (-0.50 0.40 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.196 ( -2.440 1.186 -5.625) 6.245 1.196 ( 2.440 1.186 -5.625) 6.245 1.272 ( -1.610 -0.672 1.329) 2.193 1.272 ( 1.610 -0.672 1.329) 2.193 1.606 ( -0.256 1.123 -1.204) 1.666 1.606 ( 0.256 1.123 -1.204) 1.666 1.921 ( -0.194 3.289 -0.123) 3.297 1.921 ( 0.194 3.289 -0.123) 3.297 2.163 ( -1.885 -0.611 4.989) 5.368 2.163 ( 1.885 -0.611 4.989) 5.368 2.479 ( -1.340 0.848 0.273) 1.610 2.479 ( 1.340 0.848 0.273) 1.610 3.767 ( -2.422 -4.517 -0.292) 5.133 3.767 ( 2.422 -4.517 -0.292) 5.133 4.259 ( -1.765 -1.631 0.260) 2.418 4.259 ( 1.765 -1.631 0.260) 2.418 5.366 ( -1.049 3.210 -2.312) 4.093 5.366 ( 1.049 3.210 -2.312) 4.093======================= Grid point 307 (63/84) =======================q-point: (-0.50 -0.50 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 66Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.209 ( 0.000 0.000 -6.231) 6.231 1.209 ( 0.000 0.000 -6.231) 6.231 1.264 ( 0.000 0.000 1.551) 1.551 1.264 ( 0.000 0.000 1.551) 1.551 1.616 ( 0.000 0.000 -0.973) 0.973 1.616 ( 0.000 0.000 -0.973) 0.973 1.960 ( 0.000 0.000 -0.350) 0.350 1.960 ( 0.000 0.000 -0.350) 0.350 2.148 ( 0.000 0.000 5.675) 5.675 2.148 ( 0.000 0.000 5.675) 5.675 2.492 ( 0.000 0.000 0.010) 0.010 2.492 ( 0.000 0.000 0.010) 0.010 3.723 ( 0.000 0.000 -0.352) 0.352 3.723 ( 0.000 0.000 -0.352) 0.352 4.243 ( 0.000 0.000 0.258) 0.258 4.243 ( 0.000 0.000 0.258) 0.258 5.397 ( 0.000 0.000 -2.416) 2.416 5.397 ( 0.000 0.000 -2.416) 2.416======================= Grid point 363 (64/84) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 42Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.526 ( -0.000 -0.000 0.000) 0.000 0.526 ( -0.000 -0.000 0.000) 0.000 1.072 ( 0.000 0.000 0.000) 0.000 1.072 ( -0.000 0.000 0.000) 0.000 1.242 ( 0.000 0.000 0.000) 0.000 1.405 ( 0.000 0.000 0.000) 0.000 1.817 ( -0.000 0.000 0.000) 0.000 1.817 ( 0.000 0.000 0.000) 0.000 1.856 ( 0.000 0.000 0.000) 0.000 1.997 ( 0.000 0.000 0.000) 0.000 1.997 ( -0.000 0.000 0.000) 0.000 2.799 ( 0.000 0.000 0.000) 0.000 4.089 ( 0.000 0.000 0.000) 0.000 4.099 ( 0.000 0.000 0.000) 0.000 4.099 ( 0.000 0.000 0.000) 0.000 4.891 ( 0.000 0.000 0.000) 0.000 4.891 ( 0.000 0.000 0.000) 0.000 5.485 ( 0.000 0.000 0.000) 0.000======================= Grid point 365 (65/84) =======================q-point: ( 0.10 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.615 ( 8.515 0.000 0.000) 8.515 0.656 ( 10.216 0.000 0.000) 10.216 1.016 ( -3.931 0.000 0.000) 3.931 1.088 ( 1.703 0.000 0.000) 1.703 1.270 ( 3.844 0.000 0.000) 3.844 1.504 ( 8.645 0.000 0.000) 8.645 1.727 ( -8.325 0.000 0.000) 8.325 1.808 ( -0.988 0.000 0.000) 0.988 1.811 ( -0.522 0.000 -0.000) 0.522 1.983 ( -1.535 0.000 0.000) 1.535 2.144 ( 9.979 0.000 0.000) 9.979 2.751 ( -4.013 0.000 0.000) 4.013 4.084 ( 0.799 0.000 0.000) 0.799 4.120 ( 2.169 0.000 0.000) 2.169 4.226 ( 10.026 0.000 0.000) 10.026 4.865 ( -2.898 0.000 0.000) 2.898 4.873 ( -1.889 0.000 0.000) 1.889 5.407 ( -7.327 0.000 0.000) 7.327======================= Grid point 367 (66/84) =======================q-point: ( 0.20 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.803 ( 4.505 0.000 0.000) 4.505 0.814 ( 11.513 0.000 0.000) 11.513 0.974 ( 0.173 0.000 -0.000) 0.173 1.135 ( 3.197 0.000 0.000) 3.197 1.413 ( 9.795 0.000 0.000) 9.795 1.568 ( -7.590 0.000 0.000) 7.590 1.696 ( 10.013 0.000 0.000) 10.013 1.780 ( -1.933 0.000 0.000) 1.933 1.813 ( 1.740 0.000 0.000) 1.740 1.939 ( -3.075 0.000 0.000) 3.075 2.324 ( 8.509 0.000 0.000) 8.509 2.678 ( -3.227 0.000 0.000) 3.227 4.108 ( 1.604 0.000 0.000) 1.604 4.181 ( 4.078 0.000 0.000) 4.078 4.419 ( 9.152 0.000 0.000) 9.152 4.768 ( -7.362 0.000 0.000) 7.362 4.820 ( -3.613 0.000 0.000) 3.613 5.250 ( -8.222 0.000 0.000) 8.222======================= Grid point 369 (67/84) =======================q-point: ( 0.30 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.864 ( 3.036 0.000 0.000) 3.036 1.028 ( 5.154 0.000 -0.000) 5.154 1.033 ( 10.975 0.000 0.000) 10.975 1.206 ( 4.038 0.000 0.000) 4.038 1.418 ( -7.848 0.000 0.000) 7.848 1.528 ( 0.690 0.000 0.000) 0.690 1.736 ( -2.517 0.000 0.000) 2.517 1.866 ( -4.453 0.000 0.000) 4.453 1.886 ( 9.380 0.000 -0.000) 9.380 1.928 ( 9.886 0.000 0.000) 9.886 2.465 ( 6.202 0.000 0.000) 6.202 2.630 ( -1.855 0.000 0.000) 1.855 4.144 ( 2.174 0.000 0.000) 2.174 4.273 ( 5.508 0.000 0.000) 5.508 4.565 ( 6.422 0.000 0.000) 6.422 4.599 ( -9.708 0.000 -0.000) 9.708 4.737 ( -5.027 0.000 0.000) 5.027 5.103 ( -7.366 0.000 0.000) 7.366======================= Grid point 371 (68/84) =======================q-point: ( 0.40 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.943 ( 5.408 0.000 0.000) 5.408 1.133 ( 3.166 0.000 0.000) 3.166 1.217 ( 7.736 0.000 0.000) 7.736 1.280 ( 3.251 0.000 0.000) 3.251 1.289 ( -3.538 0.000 0.000) 3.538 1.475 ( -5.155 0.000 0.000) 5.155 1.693 ( -1.583 0.000 0.000) 1.583 1.774 ( -4.932 0.000 0.000) 4.932 2.043 ( 6.834 0.000 -0.000) 6.834 2.099 ( 6.023 0.000 0.000) 6.023 2.559 ( 3.606 0.000 0.000) 3.606 2.608 ( -0.450 0.000 0.000) 0.450 4.197 ( 3.556 0.000 0.000) 3.556 4.387 ( 6.320 0.000 0.000) 6.320 4.422 ( -8.379 0.000 0.000) 8.379 4.630 ( -6.015 0.000 0.000) 6.015 4.681 ( 6.172 0.000 0.000) 6.172 4.959 ( -7.814 0.000 0.000) 7.814======================= Grid point 373 (69/84) =======================q-point: (-0.50 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.065 ( -6.789 0.000 0.000) 6.789 1.065 ( 6.789 0.000 0.000) 6.789 1.306 ( -1.268 0.000 0.000) 1.268 1.306 ( 1.268 0.000 0.000) 1.268 1.355 ( -6.783 0.000 0.000) 6.783 1.355 ( 6.783 0.000 0.000) 6.783 1.697 ( -2.424 0.000 0.000) 2.424 1.697 ( 2.424 0.000 0.000) 2.424 2.133 ( -2.050 0.000 0.000) 2.050 2.133 ( 2.050 0.000 0.000) 2.050 2.601 ( -0.873 0.000 0.000) 0.873 2.601 ( 0.873 0.000 0.000) 0.873 4.286 ( -5.852 0.000 0.000) 5.852 4.286 ( 5.852 0.000 0.000) 5.852 4.510 ( -6.474 0.000 0.000) 6.474 4.510 ( 6.474 0.000 0.000) 6.474 4.811 ( -7.442 0.000 0.000) 7.442 4.811 ( 7.442 0.000 0.000) 7.442======================= Grid point 387 (70/84) =======================q-point: ( 0.10 0.10 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 110Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.708 ( 8.205 8.205 0.000) 11.603 0.719 ( 5.631 5.631 0.000) 7.963 1.000 ( -1.182 -1.182 0.000) 1.672 1.099 ( 1.377 1.377 0.000) 1.948 1.305 ( 4.121 4.121 0.000) 5.828 1.568 ( 5.505 5.505 0.000) 7.785 1.658 ( -4.972 -4.972 0.000) 7.032 1.799 ( -0.346 -0.346 0.000) 0.490 1.813 ( -0.220 -0.220 0.000) 0.311 2.030 ( 1.731 1.731 0.000) 2.448 2.176 ( 4.481 4.481 0.000) 6.337 2.717 ( -3.010 -3.010 0.000) 4.257 4.022 ( -2.068 -2.068 0.000) 2.925 4.159 ( 1.631 1.631 0.000) 2.307 4.355 ( 10.448 10.448 0.000) 14.775 4.799 ( -4.733 -4.733 0.000) 6.693 4.886 ( -1.001 -1.001 0.000) 1.415 5.349 ( -5.351 -5.351 0.000) 7.567======================= Grid point 389 (71/84) =======================q-point: ( 0.20 0.10 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.810 ( 3.570 1.196 0.000) 3.766 0.895 ( 10.600 7.275 0.000) 12.856 1.000 ( 1.681 2.745 -0.000) 3.219 1.142 ( 3.114 0.766 0.000) 3.207 1.425 ( 7.076 1.209 0.000) 7.179 1.526 ( -6.402 -3.723 0.000) 7.406 1.728 ( 8.308 3.219 0.000) 8.910 1.793 ( -1.270 1.158 0.000) 1.718 1.823 ( 3.177 1.328 0.000) 3.443 2.012 ( -2.749 6.568 0.000) 7.120 2.304 ( 7.547 -1.944 0.000) 7.794 2.657 ( -2.961 -2.087 0.000) 3.623 4.017 ( 1.167 -5.844 0.000) 5.960 4.196 ( 2.348 0.792 0.000) 2.478 4.549 ( 9.079 10.360 0.000) 13.776 4.686 ( -7.179 -6.562 0.000) 9.726 4.823 ( -5.492 -1.776 0.000) 5.772 5.241 ( -5.293 -0.578 0.000) 5.325======================= Grid point 391 (72/84) =======================q-point: ( 0.30 0.10 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.869 ( 3.283 0.677 0.000) 3.352 1.068 ( 5.090 4.046 -0.000) 6.502 1.096 ( 10.013 6.072 0.000) 11.711 1.214 ( 4.267 0.783 0.000) 4.338 1.397 ( -6.945 -2.055 0.000) 7.243 1.503 ( 0.497 -2.274 0.000) 2.327 1.755 ( -2.437 1.644 0.000) 2.940 1.867 ( 3.380 0.699 -0.000) 3.451 1.953 ( 9.319 2.608 -0.000) 9.677 1.961 ( -0.018 6.627 0.000) 6.627 2.439 ( 6.313 -2.628 0.000) 6.838 2.610 ( -1.804 -1.938 0.000) 2.647 4.055 ( 2.730 -7.422 0.000) 7.908 4.251 ( 3.475 -0.938 0.000) 3.600 4.529 ( -8.990 -6.746 0.000) 11.240 4.696 ( 6.592 10.501 0.000) 12.399 4.697 ( -7.099 -3.804 -0.000) 8.054 5.147 ( -4.858 3.893 0.000) 6.226======================= Grid point 393 (73/84) =======================q-point: ( 0.40 0.10 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.951 ( 5.427 0.857 0.000) 5.494 1.154 ( 1.210 2.001 0.000) 2.338 1.258 ( 6.247 3.906 0.000) 7.368 1.282 ( -2.410 -0.399 0.000) 2.443 1.302 ( 4.345 2.122 0.000) 4.836 1.469 ( -3.389 -0.511 0.000) 3.427 1.712 ( -1.491 1.923 0.000) 2.434 1.813 ( -5.148 3.540 0.000) 6.247 2.052 ( 5.784 1.224 -0.000) 5.912 2.105 ( 5.134 0.713 0.000) 5.183 2.538 ( 3.877 -2.160 0.000) 4.438 2.590 ( -0.337 -1.754 0.000) 1.786 4.121 ( 4.230 -7.422 0.000) 8.543 4.330 ( 4.802 -3.118 0.000) 5.725 4.360 ( -8.266 -6.450 0.000) 10.485 4.562 ( -6.991 -5.137 0.000) 8.675 4.813 ( 5.945 10.460 0.000) 12.032 5.046 ( -5.813 7.138 0.000) 9.205======================= Grid point 395 (74/84) =======================q-point: (-0.50 0.10 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.071 ( -6.689 0.633 0.000) 6.718 1.071 ( 6.689 0.633 0.000) 6.718 1.308 ( -1.162 0.204 0.000) 1.180 1.308 ( 1.162 0.204 0.000) 1.180 1.390 ( -4.556 3.303 0.000) 5.628 1.390 ( 4.556 3.303 0.000) 5.628 1.725 ( -3.167 2.774 0.000) 4.209 1.725 ( 3.167 2.774 0.000) 4.209 2.132 ( -1.948 0.012 0.000) 1.948 2.132 ( 1.948 0.012 0.000) 1.948 2.583 ( -0.990 -1.746 0.000) 2.007 2.583 ( 0.990 -1.746 0.000) 2.007 4.221 ( -6.284 -6.813 0.000) 9.269 4.221 ( 6.284 -6.813 0.000) 9.269 4.435 ( -6.145 -4.820 0.000) 7.810 4.435 ( 6.145 -4.820 0.000) 7.810 4.929 ( -6.217 9.404 0.000) 11.273 4.929 ( 6.217 9.404 0.000) 11.273======================= Grid point 411 (75/84) =======================q-point: ( 0.20 0.20 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 110Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.843 ( 2.151 2.151 0.000) 3.042 1.064 ( 9.644 9.644 -0.000) 13.638 1.078 ( 5.198 5.198 -0.000) 7.351 1.167 ( 2.014 2.014 0.000) 2.849 1.443 ( -4.742 -4.742 0.000) 6.707 1.449 ( 0.901 0.901 0.000) 1.274 1.803 ( -0.222 -0.222 0.000) 0.314 1.808 ( 4.743 4.743 -0.000) 6.708 1.890 ( 5.790 5.790 0.000) 8.189 2.132 ( 3.562 3.562 0.000) 5.037 2.276 ( 0.931 0.931 0.000) 1.317 2.608 ( -2.731 -2.731 0.000) 3.862 3.937 ( -2.336 -2.336 0.000) 3.304 4.213 ( 1.089 1.089 0.000) 1.540 4.540 ( -8.580 -8.580 0.000) 12.134 4.740 ( -6.359 -6.359 0.000) 8.993 4.743 ( 9.289 9.289 -0.000) 13.137 5.236 ( -0.119 -0.119 0.000) 0.168======================= Grid point 413 (76/84) =======================q-point: ( 0.30 0.20 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.895 ( 3.474 2.093 0.000) 4.055 1.171 ( 3.512 5.935 -0.000) 6.896 1.237 ( 5.874 2.083 -0.000) 6.233 1.240 ( 8.154 8.333 0.000) 11.659 1.347 ( -5.229 -3.039 0.000) 6.047 1.454 ( -0.156 -2.643 0.000) 2.648 1.787 ( -1.350 1.537 0.000) 2.045 1.887 ( 2.665 1.247 -0.000) 2.943 2.023 ( 7.206 4.508 0.000) 8.500 2.116 ( -2.469 9.038 0.000) 9.369 2.370 ( 6.669 -4.331 0.000) 7.951 2.563 ( -1.699 -2.720 0.000) 3.207 3.923 ( 0.751 -5.710 0.000) 5.759 4.240 ( 1.832 -0.309 0.000) 1.858 4.367 ( -9.282 -9.618 0.000) 13.366 4.604 ( -7.402 -5.677 0.000) 9.328 4.897 ( 6.903 9.798 0.000) 11.985 5.225 ( -1.268 3.732 0.000) 3.941======================= Grid point 415 (77/84) =======================q-point: ( 0.40 0.20 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.978 ( 5.183 1.961 0.000) 5.542 1.192 ( -3.142 1.416 0.000) 3.446 1.273 ( -0.058 -0.473 0.000) 0.476 1.337 ( 1.042 3.208 0.000) 3.373 1.368 ( 6.677 4.774 0.000) 8.207 1.467 ( 1.862 0.897 0.000) 2.066 1.761 ( -0.720 3.116 0.000) 3.198 1.875 ( -3.776 2.130 0.000) 4.335 2.108 ( 1.723 4.909 -0.000) 5.203 2.129 ( 3.206 1.786 0.000) 3.670 2.483 ( 4.646 -3.387 0.000) 5.749 2.548 ( -0.101 -2.481 0.000) 2.483 3.963 ( 3.428 -8.077 0.000) 8.774 4.196 ( -8.367 -9.898 0.000) 12.960 4.286 ( 3.079 -1.788 0.000) 3.561 4.469 ( -6.487 -4.563 0.000) 7.931 5.013 ( 5.470 9.837 0.000) 11.256 5.183 ( -3.124 6.636 0.000) 7.334======================= Grid point 417 (78/84) =======================q-point: (-0.50 0.20 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.088 ( -6.119 1.152 0.000) 6.227 1.088 ( 6.119 1.152 0.000) 6.227 1.311 ( -2.504 0.045 0.000) 2.505 1.311 ( 2.504 0.045 0.000) 2.505 1.467 ( -2.966 4.463 0.000) 5.359 1.467 ( 2.966 4.463 0.000) 5.359 1.790 ( -3.847 3.557 0.000) 5.239 1.790 ( 3.847 3.557 0.000) 5.239 2.144 ( -1.160 1.540 0.000) 1.928 2.144 ( 1.160 1.540 0.000) 1.928 2.540 ( -1.355 -2.624 0.000) 2.953 2.540 ( 1.355 -2.624 0.000) 2.953 4.055 ( -6.206 -9.451 0.000) 11.306 4.055 ( 6.206 -9.451 0.000) 11.306 4.361 ( -4.792 -3.234 0.000) 5.781 4.361 ( 4.792 -3.234 0.000) 5.781 5.109 ( -4.521 8.775 0.000) 9.871 5.109 ( 4.521 8.775 0.000) 9.871======================= Grid point 435 (79/84) =======================q-point: ( 0.30 0.30 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 110Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.949 ( 3.467 3.467 0.000) 4.903 1.236 ( 1.415 1.415 -0.000) 2.002 1.279 ( -3.256 -3.256 0.000) 4.605 1.341 ( 7.037 7.037 0.000) 9.953 1.395 ( 7.053 7.053 0.000) 9.975 1.404 ( -2.148 -2.148 0.000) 3.037 1.812 ( 1.013 1.013 0.000) 1.433 1.905 ( 0.362 0.362 -0.000) 0.512 2.110 ( 4.140 4.140 0.000) 5.854 2.283 ( -0.217 -0.217 0.000) 0.307 2.288 ( 4.291 4.291 0.000) 6.069 2.519 ( -1.551 -1.551 0.000) 2.193 3.845 ( -2.424 -2.424 0.000) 3.428 4.179 ( -9.710 -9.710 0.000) 13.732 4.240 ( 0.357 0.357 0.000) 0.505 4.491 ( -5.937 -5.937 0.000) 8.397 5.060 ( 7.299 7.299 0.000) 10.322 5.278 ( 1.720 1.720 0.000) 2.432======================= Grid point 437 (80/84) =======================q-point: ( 0.40 0.30 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.025 ( 4.405 2.842 0.000) 5.242 1.199 ( -4.291 -0.554 0.000) 4.327 1.268 ( 1.617 -0.031 -0.000) 1.617 1.353 ( -2.628 -0.996 0.000) 2.810 1.473 ( 5.932 5.707 0.000) 8.232 1.514 ( 4.444 3.312 0.000) 5.543 1.827 ( 0.826 3.674 0.000) 3.765 1.894 ( -1.612 0.339 0.000) 1.647 2.167 ( 1.728 1.871 0.000) 2.547 2.218 ( -2.482 5.239 0.000) 5.797 2.422 ( 5.612 -2.231 0.000) 6.039 2.507 ( -0.045 -1.452 0.000) 1.453 3.831 ( 0.993 -5.498 0.000) 5.587 4.008 ( -7.907 -9.333 0.000) 12.233 4.258 ( 1.605 -1.157 0.000) 1.978 4.385 ( -4.998 -4.257 0.000) 6.565 5.177 ( 4.997 7.197 0.000) 8.761 5.288 ( -0.710 4.238 0.000) 4.297======================= Grid point 439 (81/84) =======================q-point: (-0.50 0.30 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.112 ( -4.678 1.332 0.000) 4.864 1.112 ( 4.678 1.332 0.000) 4.864 1.306 ( -2.302 -0.649 0.000) 2.392 1.306 ( 2.302 -0.649 0.000) 2.392 1.546 ( -1.265 3.478 0.000) 3.701 1.546 ( 1.265 3.478 0.000) 3.701 1.854 ( -2.049 3.258 0.000) 3.849 1.854 ( 2.049 3.258 0.000) 3.849 2.188 ( -0.933 2.492 0.000) 2.661 2.188 ( 0.933 2.492 0.000) 2.661 2.494 ( -1.915 -1.764 0.000) 2.604 2.494 ( 1.915 -1.764 0.000) 2.604 3.886 ( -4.717 -7.913 0.000) 9.213 3.886 ( 4.717 -7.913 0.000) 9.213 4.305 ( -3.331 -2.678 0.000) 4.274 4.305 ( 3.331 -2.678 0.000) 4.274 5.253 ( -2.936 6.161 0.000) 6.825 5.253 ( 2.936 6.161 0.000) 6.825======================= Grid point 459 (82/84) =======================q-point: ( 0.40 0.40 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 110Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.082 ( 3.009 3.009 0.000) 4.255 1.176 ( -1.731 -1.731 0.000) 2.448 1.272 ( 0.521 0.521 -0.000) 0.737 1.322 ( -1.890 -1.890 0.000) 2.673 1.564 ( 3.296 3.296 0.000) 4.662 1.569 ( 2.224 2.224 0.000) 3.145 1.892 ( 2.745 2.745 0.000) 3.883 1.904 ( 0.879 0.879 0.000) 1.242 2.191 ( 0.797 0.797 0.000) 1.127 2.254 ( -1.435 -1.435 0.000) 2.030 2.432 ( 2.953 2.953 0.000) 4.176 2.495 ( -0.109 -0.109 0.000) 0.154 3.759 ( -1.904 -1.904 0.000) 2.692 3.853 ( -6.629 -6.629 0.000) 9.375 4.246 ( 0.026 0.026 0.000) 0.037 4.311 ( -3.323 -3.323 0.000) 4.700 5.287 ( 4.287 4.287 0.000) 6.063 5.342 ( 1.394 1.394 0.000) 1.971======================= Grid point 461 (83/84) =======================q-point: (-0.50 0.40 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.135 ( -2.522 0.954 0.000) 2.697 1.135 ( 2.522 0.954 0.000) 2.697 1.290 ( -1.370 -0.825 -0.000) 1.599 1.290 ( 1.370 -0.825 0.000) 1.599 1.593 ( -0.088 1.378 0.000) 1.381 1.593 ( 0.088 1.378 0.000) 1.381 1.918 ( -0.100 3.279 0.000) 3.280 1.918 ( 0.100 3.279 0.000) 3.280 2.213 ( -1.881 -0.032 0.000) 1.881 2.213 ( 1.881 -0.032 0.000) 1.881 2.483 ( -1.629 0.473 0.000) 1.696 2.483 ( 1.629 0.473 0.000) 1.696 3.764 ( -2.498 -4.579 0.000) 5.216 3.764 ( 2.498 -4.579 0.000) 5.216 4.262 ( -1.718 -1.634 0.000) 2.371 4.262 ( 1.718 -1.634 0.000) 2.371 5.341 ( -1.453 3.095 0.000) 3.419 5.341 ( 1.453 3.095 0.000) 3.419======================= Grid point 493 (84/84) =======================q-point: (-0.50 -0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 42Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.145 ( 0.000 0.000 0.000) 0.000 1.145 ( 0.000 0.000 0.000) 0.000 1.281 ( 0.000 0.000 -0.000) 0.000 1.281 ( 0.000 0.000 0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 1.956 ( 0.000 0.000 0.000) 0.000 1.956 ( 0.000 0.000 0.000) 0.000 2.206 ( 0.000 0.000 0.000) 0.000 2.206 ( 0.000 0.000 0.000) 0.000 2.492 ( 0.000 0.000 0.000) 0.000 2.492 ( 0.000 0.000 0.000) 0.000 3.719 ( 0.000 0.000 0.000) 0.000 3.719 ( 0.000 0.000 0.000) 0.000 4.246 ( 0.000 0.000 0.000) 0.000 4.246 ( 0.000 0.000 0.000) 0.000 5.371 ( 0.000 0.000 0.000) 0.000 5.371 ( 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 3/10800 10.0 11.937 11.937 4.911 -0.000 -0.000 0.000 3/10800 20.0 4.107 4.107 1.727 -0.000 -0.000 0.000 3/10800 30.0 2.702 2.702 1.191 0.000 0.000 0.000 3/10800 40.0 2.131 2.131 0.936 0.000 0.000 0.000 3/10800 50.0 1.817 1.817 0.778 0.000 0.000 0.000 3/10800 60.0 1.606 1.606 0.668 0.000 0.000 0.000 3/10800 70.0 1.446 1.446 0.586 0.000 0.000 0.000 3/10800 80.0 1.316 1.316 0.523 0.000 0.000 0.000 3/10800 90.0 1.207 1.207 0.471 0.000 0.000 0.000 3/10800 100.0 1.113 1.113 0.429 0.000 0.000 0.000 3/10800 110.0 1.032 1.032 0.394 0.000 0.000 0.000 3/10800 120.0 0.961 0.961 0.364 0.000 0.000 0.000 3/10800 130.0 0.899 0.899 0.338 0.000 0.000 0.000 3/10800 140.0 0.844 0.844 0.315 0.000 0.000 0.000 3/10800 150.0 0.795 0.795 0.296 0.000 0.000 0.000 3/10800 160.0 0.750 0.750 0.278 0.000 0.000 0.000 3/10800 170.0 0.711 0.711 0.263 0.000 0.000 0.000 3/10800 180.0 0.675 0.675 0.249 0.000 0.000 0.000 3/10800 190.0 0.642 0.642 0.236 0.000 0.000 0.000 3/10800 200.0 0.613 0.613 0.225 0.000 0.000 0.000 3/10800 210.0 0.586 0.586 0.214 0.000 0.000 0.000 3/10800 220.0 0.561 0.561 0.205 0.000 0.000 0.000 3/10800 230.0 0.538 0.538 0.196 0.000 0.000 0.000 3/10800 240.0 0.517 0.517 0.188 0.000 0.000 0.000 3/10800 250.0 0.497 0.497 0.181 0.000 0.000 0.000 3/10800 260.0 0.479 0.479 0.174 0.000 0.000 0.000 3/10800 270.0 0.462 0.462 0.168 0.000 0.000 0.000 3/10800 280.0 0.446 0.446 0.162 0.000 0.000 0.000 3/10800 290.0 0.431 0.431 0.157 0.000 0.000 0.000 3/10800 300.0 0.417 0.417 0.151 0.000 0.000 0.000 3/10800 310.0 0.404 0.404 0.147 0.000 0.000 0.000 3/10800 320.0 0.392 0.392 0.142 0.000 0.000 0.000 3/10800 330.0 0.381 0.381 0.138 0.000 0.000 0.000 3/10800 340.0 0.370 0.370 0.134 0.000 0.000 0.000 3/10800 350.0 0.359 0.359 0.130 0.000 0.000 0.000 3/10800 360.0 0.350 0.350 0.127 0.000 0.000 0.000 3/10800 370.0 0.341 0.341 0.123 0.000 0.000 0.000 3/10800 380.0 0.332 0.332 0.120 0.000 0.000 0.000 3/10800 390.0 0.323 0.323 0.117 0.000 0.000 0.000 3/10800 400.0 0.316 0.316 0.114 0.000 0.000 0.000 3/10800 410.0 0.308 0.308 0.111 0.000 0.000 0.000 3/10800 420.0 0.301 0.301 0.109 0.000 0.000 0.000 3/10800 430.0 0.294 0.294 0.106 0.000 0.000 0.000 3/10800 440.0 0.287 0.287 0.104 0.000 0.000 0.000 3/10800 450.0 0.281 0.281 0.101 0.000 0.000 0.000 3/10800 460.0 0.275 0.275 0.099 0.000 0.000 0.000 3/10800 470.0 0.269 0.269 0.097 0.000 0.000 0.000 3/10800 480.0 0.264 0.264 0.095 0.000 0.000 0.000 3/10800 490.0 0.259 0.259 0.093 0.000 0.000 0.000 3/10800 500.0 0.253 0.253 0.091 0.000 0.000 0.000 3/10800 510.0 0.249 0.249 0.090 0.000 0.000 0.000 3/10800 520.0 0.244 0.244 0.088 0.000 0.000 0.000 3/10800 530.0 0.239 0.239 0.086 0.000 0.000 0.000 3/10800 540.0 0.235 0.235 0.085 0.000 0.000 0.000 3/10800 550.0 0.231 0.231 0.083 0.000 0.000 0.000 3/10800 560.0 0.227 0.227 0.082 0.000 0.000 0.000 3/10800 570.0 0.223 0.223 0.080 0.000 0.000 0.000 3/10800 580.0 0.219 0.219 0.079 0.000 0.000 0.000 3/10800 590.0 0.215 0.215 0.078 0.000 0.000 0.000 3/10800 600.0 0.212 0.212 0.076 0.000 0.000 0.000 3/10800 610.0 0.208 0.208 0.075 0.000 0.000 0.000 3/10800 620.0 0.205 0.205 0.074 0.000 0.000 0.000 3/10800 630.0 0.202 0.202 0.073 0.000 0.000 0.000 3/10800 640.0 0.199 0.199 0.072 0.000 0.000 0.000 3/10800 650.0 0.196 0.196 0.070 0.000 0.000 0.000 3/10800 660.0 0.193 0.193 0.069 0.000 0.000 0.000 3/10800 670.0 0.190 0.190 0.068 0.000 0.000 0.000 3/10800 680.0 0.187 0.187 0.067 0.000 0.000 0.000 3/10800 690.0 0.184 0.184 0.066 0.000 0.000 0.000 3/10800 700.0 0.182 0.182 0.065 0.000 0.000 0.000 3/10800 710.0 0.179 0.179 0.065 0.000 0.000 0.000 3/10800 720.0 0.177 0.177 0.064 0.000 0.000 0.000 3/10800 730.0 0.174 0.174 0.063 0.000 0.000 0.000 3/10800 740.0 0.172 0.172 0.062 0.000 0.000 0.000 3/10800 750.0 0.170 0.170 0.061 0.000 0.000 0.000 3/10800 760.0 0.167 0.167 0.060 0.000 0.000 0.000 3/10800 770.0 0.165 0.165 0.060 0.000 0.000 0.000 3/10800 780.0 0.163 0.163 0.059 0.000 0.000 0.000 3/10800 790.0 0.161 0.161 0.058 0.000 0.000 0.000 3/10800 800.0 0.159 0.159 0.057 0.000 0.000 0.000 3/10800 810.0 0.157 0.157 0.057 0.000 0.000 0.000 3/10800 820.0 0.155 0.155 0.056 0.000 0.000 0.000 3/10800 830.0 0.153 0.153 0.055 0.000 0.000 0.000 3/10800 840.0 0.152 0.152 0.055 0.000 0.000 0.000 3/10800 850.0 0.150 0.150 0.054 0.000 0.000 0.000 3/10800 860.0 0.148 0.148 0.053 0.000 0.000 0.000 3/10800 870.0 0.146 0.146 0.053 0.000 0.000 0.000 3/10800 880.0 0.145 0.145 0.052 0.000 0.000 0.000 3/10800 890.0 0.143 0.143 0.052 0.000 0.000 0.000 3/10800 900.0 0.142 0.142 0.051 0.000 0.000 0.000 3/10800 910.0 0.140 0.140 0.050 0.000 0.000 0.000 3/10800 920.0 0.138 0.138 0.050 0.000 0.000 0.000 3/10800 930.0 0.137 0.137 0.049 0.000 0.000 0.000 3/10800 940.0 0.136 0.136 0.049 0.000 0.000 0.000 3/10800 950.0 0.134 0.134 0.048 0.000 0.000 0.000 3/10800 960.0 0.133 0.133 0.048 0.000 0.000 0.000 3/10800 970.0 0.131 0.131 0.047 0.000 0.000 0.000 3/10800 980.0 0.130 0.130 0.047 0.000 0.000 0.000 3/10800 990.0 0.129 0.129 0.046 0.000 0.000 0.000 3/10800 1000.0 0.127 0.127 0.046 0.000 0.000 0.000 3/10800Thermal conductivity related properties were written into "kappa-m10106.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 20:44:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|