# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/f574f1d0-a3b7-4d59-b254-dab725a7ace5/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 NaTlO2 / I4_1/amd (141) / materials id 36234](https://mdr.nims.go.jp/datasets/b7581cd6-e1e1-4bc7-8371-8a862bcb708c) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 09:28:33]-------------------------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: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I4_1/amd (141)Number of symmetry operations in supercell: 256------------------------------ primitive cell ------------------------------Lattice vectors: a -2.395829175000001 2.395829175000001 4.691530365000000 b 2.395829175000001 -2.395829175000001 4.691530365000000 c 2.395829175000001 2.395829175000001 -4.691530365000000Atomic positions (fractional): *1 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 2 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 *3 O 0.77024663078273 0.77024663078273 0.00000000000000 15.999 4 O 0.97975336921727 0.47975336921727 0.50000000000000 15.999 5 O 0.22975336921727 0.22975336921727 0.00000000000000 15.999 6 O 0.52024663078273 0.02024663078273 0.50000000000000 15.999 *7 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 8 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383-------------------------------- unit cell ---------------------------------Lattice vectors: a 4.791658350000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.791658350000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.383060730000000Atomic positions (fractional): *1 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 2 3 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 4 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 2 *5 O 0.50000000000000 0.50000000000000 0.27024663078273 15.999 > 3 6 O 0.00000000000000 0.50000000000000 0.47975336921727 15.999 > 4 7 O 0.00000000000000 0.00000000000000 0.22975336921727 15.999 > 5 8 O 0.00000000000000 0.50000000000000 0.02024663078273 15.999 > 6 9 O 0.00000000000000 0.00000000000000 0.77024663078273 15.999 > 3 10 O 0.50000000000000 0.00000000000000 0.97975336921727 15.999 > 4 11 O 0.50000000000000 0.50000000000000 0.72975336921727 15.999 > 5 12 O 0.50000000000000 0.00000000000000 0.52024663078273 15.999 > 6 *13 Tl 0.00000000000000 0.50000000000000 0.25000000000000 204.383 > 7 14 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 8 15 Tl 0.50000000000000 0.00000000000000 0.75000000000000 204.383 > 7 16 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 8-------------------------------- super cell --------------------------------Lattice vectors: a 9.583316700000003 0.000000000000000 0.000000000000000 b 0.000000000000000 9.583316700000003 0.000000000000000 c 0.000000000000000 0.000000000000000 18.766121460000001Atomic positions (fractional): *1 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 1 2 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 1 3 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 1 4 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 1 5 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 1 6 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 1 7 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 1 8 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 1 9 Na 0.25000000000000 0.00000000000000 0.12500000000000 22.990 > 2 10 Na 0.75000000000000 0.00000000000000 0.12500000000000 22.990 > 2 11 Na 0.25000000000000 0.50000000000000 0.12500000000000 22.990 > 2 12 Na 0.75000000000000 0.50000000000000 0.12500000000000 22.990 > 2 13 Na 0.25000000000000 0.00000000000000 0.62500000000000 22.990 > 2 14 Na 0.75000000000000 0.00000000000000 0.62500000000000 22.990 > 2 15 Na 0.25000000000000 0.50000000000000 0.62500000000000 22.990 > 2 16 Na 0.75000000000000 0.50000000000000 0.62500000000000 22.990 > 2 17 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 1 18 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 1 19 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 1 20 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 1 21 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 1 22 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 1 23 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 1 24 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 1 25 Na 0.00000000000000 0.25000000000000 0.37500000000000 22.990 > 2 26 Na 0.50000000000000 0.25000000000000 0.37500000000000 22.990 > 2 27 Na 0.00000000000000 0.75000000000000 0.37500000000000 22.990 > 2 28 Na 0.50000000000000 0.75000000000000 0.37500000000000 22.990 > 2 29 Na 0.00000000000000 0.25000000000000 0.87500000000000 22.990 > 2 30 Na 0.50000000000000 0.25000000000000 0.87500000000000 22.990 > 2 31 Na 0.00000000000000 0.75000000000000 0.87500000000000 22.990 > 2 32 Na 0.50000000000000 0.75000000000000 0.87500000000000 22.990 > 2 *33 O 0.25000000000000 0.25000000000000 0.13512331539136 15.999 > 3 34 O 0.75000000000000 0.25000000000000 0.13512331539136 15.999 > 3 35 O 0.25000000000000 0.75000000000000 0.13512331539136 15.999 > 3 36 O 0.75000000000000 0.75000000000000 0.13512331539136 15.999 > 3 37 O 0.25000000000000 0.25000000000000 0.63512331539137 15.999 > 3 38 O 0.75000000000000 0.25000000000000 0.63512331539137 15.999 > 3 39 O 0.25000000000000 0.75000000000000 0.63512331539137 15.999 > 3 40 O 0.75000000000000 0.75000000000000 0.63512331539137 15.999 > 3 41 O 0.00000000000000 0.25000000000000 0.23987668460864 15.999 > 4 42 O 0.50000000000000 0.25000000000000 0.23987668460864 15.999 > 4 43 O 0.00000000000000 0.75000000000000 0.23987668460864 15.999 > 4 44 O 0.50000000000000 0.75000000000000 0.23987668460864 15.999 > 4 45 O 0.00000000000000 0.25000000000000 0.73987668460863 15.999 > 4 46 O 0.50000000000000 0.25000000000000 0.73987668460863 15.999 > 4 47 O 0.00000000000000 0.75000000000000 0.73987668460863 15.999 > 4 48 O 0.50000000000000 0.75000000000000 0.73987668460863 15.999 > 4 49 O 0.00000000000000 0.00000000000000 0.11487668460863 15.999 > 5 50 O 0.50000000000000 0.00000000000000 0.11487668460863 15.999 > 5 51 O 0.00000000000000 0.50000000000000 0.11487668460863 15.999 > 5 52 O 0.50000000000000 0.50000000000000 0.11487668460863 15.999 > 5 53 O 0.00000000000000 0.00000000000000 0.61487668460863 15.999 > 5 54 O 0.50000000000000 0.00000000000000 0.61487668460863 15.999 > 5 55 O 0.00000000000000 0.50000000000000 0.61487668460863 15.999 > 5 56 O 0.50000000000000 0.50000000000000 0.61487668460863 15.999 > 5 57 O 0.00000000000000 0.25000000000000 0.01012331539137 15.999 > 6 58 O 0.50000000000000 0.25000000000000 0.01012331539137 15.999 > 6 59 O 0.00000000000000 0.75000000000000 0.01012331539137 15.999 > 6 60 O 0.50000000000000 0.75000000000000 0.01012331539137 15.999 > 6 61 O 0.00000000000000 0.25000000000000 0.51012331539137 15.999 > 6 62 O 0.50000000000000 0.25000000000000 0.51012331539137 15.999 > 6 63 O 0.00000000000000 0.75000000000000 0.51012331539137 15.999 > 6 64 O 0.50000000000000 0.75000000000000 0.51012331539137 15.999 > 6 65 O 0.00000000000000 0.00000000000000 0.38512331539137 15.999 > 3 66 O 0.50000000000000 0.00000000000000 0.38512331539137 15.999 > 3 67 O 0.00000000000000 0.50000000000000 0.38512331539137 15.999 > 3 68 O 0.50000000000000 0.50000000000000 0.38512331539137 15.999 > 3 69 O 0.00000000000000 0.00000000000000 0.88512331539137 15.999 > 3 70 O 0.50000000000000 0.00000000000000 0.88512331539137 15.999 > 3 71 O 0.00000000000000 0.50000000000000 0.88512331539137 15.999 > 3 72 O 0.50000000000000 0.50000000000000 0.88512331539137 15.999 > 3 73 O 0.25000000000000 0.00000000000000 0.48987668460863 15.999 > 4 74 O 0.75000000000000 0.00000000000000 0.48987668460863 15.999 > 4 75 O 0.25000000000000 0.50000000000000 0.48987668460863 15.999 > 4 76 O 0.75000000000000 0.50000000000000 0.48987668460863 15.999 > 4 77 O 0.25000000000000 0.00000000000000 0.98987668460863 15.999 > 4 78 O 0.75000000000000 0.00000000000000 0.98987668460863 15.999 > 4 79 O 0.25000000000000 0.50000000000000 0.98987668460863 15.999 > 4 80 O 0.75000000000000 0.50000000000000 0.98987668460863 15.999 > 4 81 O 0.25000000000000 0.25000000000000 0.36487668460863 15.999 > 5 82 O 0.75000000000000 0.25000000000000 0.36487668460863 15.999 > 5 83 O 0.25000000000000 0.75000000000000 0.36487668460863 15.999 > 5 84 O 0.75000000000000 0.75000000000000 0.36487668460863 15.999 > 5 85 O 0.25000000000000 0.25000000000000 0.86487668460863 15.999 > 5 86 O 0.75000000000000 0.25000000000000 0.86487668460863 15.999 > 5 87 O 0.25000000000000 0.75000000000000 0.86487668460863 15.999 > 5 88 O 0.75000000000000 0.75000000000000 0.86487668460863 15.999 > 5 89 O 0.25000000000000 0.00000000000000 0.26012331539137 15.999 > 6 90 O 0.75000000000000 0.00000000000000 0.26012331539137 15.999 > 6 91 O 0.25000000000000 0.50000000000000 0.26012331539137 15.999 > 6 92 O 0.75000000000000 0.50000000000000 0.26012331539137 15.999 > 6 93 O 0.25000000000000 0.00000000000000 0.76012331539137 15.999 > 6 94 O 0.75000000000000 0.00000000000000 0.76012331539137 15.999 > 6 95 O 0.25000000000000 0.50000000000000 0.76012331539137 15.999 > 6 96 O 0.75000000000000 0.50000000000000 0.76012331539137 15.999 > 6 *97 Tl 0.00000000000000 0.25000000000000 0.12500000000000 204.383 > 7 98 Tl 0.50000000000000 0.25000000000000 0.12500000000000 204.383 > 7 99 Tl 0.00000000000000 0.75000000000000 0.12500000000000 204.383 > 7 100 Tl 0.50000000000000 0.75000000000000 0.12500000000000 204.383 > 7 101 Tl 0.00000000000000 0.25000000000000 0.62500000000000 204.383 > 7 102 Tl 0.50000000000000 0.25000000000000 0.62500000000000 204.383 > 7 103 Tl 0.00000000000000 0.75000000000000 0.62500000000000 204.383 > 7 104 Tl 0.50000000000000 0.75000000000000 0.62500000000000 204.383 > 7 105 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 8 106 Tl 0.50000000000000 0.00000000000000 0.00000000000000 204.383 > 8 107 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 8 108 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 8 109 Tl 0.00000000000000 0.00000000000000 0.50000000000000 204.383 > 8 110 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 8 111 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 8 112 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 8 113 Tl 0.25000000000000 0.00000000000000 0.37500000000000 204.383 > 7 114 Tl 0.75000000000000 0.00000000000000 0.37500000000000 204.383 > 7 115 Tl 0.25000000000000 0.50000000000000 0.37500000000000 204.383 > 7 116 Tl 0.75000000000000 0.50000000000000 0.37500000000000 204.383 > 7 117 Tl 0.25000000000000 0.00000000000000 0.87500000000000 204.383 > 7 118 Tl 0.75000000000000 0.00000000000000 0.87500000000000 204.383 > 7 119 Tl 0.25000000000000 0.50000000000000 0.87500000000000 204.383 > 7 120 Tl 0.75000000000000 0.50000000000000 0.87500000000000 204.383 > 7 121 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 8 122 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 8 123 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 8 124 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 8 125 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 8 126 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 8 127 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 8 128 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 8----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.1743945 0.0000000 0.0000000 0.0000000 6.1743945 0.0000000 0.0000000 0.0000000 5.6864207-------------------------- Born effective charges -------------------------- 1 Na 1.0055000 0.0000000 0.0000000 0.0000000 1.0055000 0.0000000 0.0000000 0.0000000 1.2522227 2 Na 1.0055000 0.0000000 0.0000000 0.0000000 1.0055000 0.0000000 0.0000000 0.0000000 1.2522227 3 O -3.1063725 0.0000000 0.0000000 0.0000000 -1.4496407 0.0000000 0.0000000 0.0000000 -2.1571233 4 O -3.1063725 0.0000000 0.0000000 0.0000000 -1.4496407 0.0000000 0.0000000 0.0000000 -2.1571233 5 O -1.4496407 0.0000000 0.0000000 0.0000000 -3.1063725 0.0000000 0.0000000 0.0000000 -2.1571233 6 O -1.4496407 0.0000000 0.0000000 0.0000000 -3.1063725 0.0000000 0.0000000 0.0000000 -2.1571233 7 Tl 3.5505132 0.0000000 0.0000000 0.0000000 3.5505132 0.0000000 0.0000000 0.0000000 3.0620239 8 Tl 3.5505132 0.0000000 0.0000000 0.0000000 3.5505132 0.0000000 0.0000000 0.0000000 3.0620239----------------------------------------------------------------------------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: 384/384Permutation basis: 5712/5712Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 389Number of blocks in projector: 405Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 176Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 97Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 96Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 20Use standard eigh solver.Tree of FC basis block matrices:- (389, 382), data: False|-- (20, 20), data: True|-- (96, 96), data: True|-- (97, 94), data: True|-- (176, 172), data: True-----Solver_atoms: 1 -- 128 / 128Time (Solver_compr_matrix_reshape): 0.004Solver_block: 80 / 80 - Time: 0.284Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.291--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 384/384Permutation basis: 5712/5712Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 389Number of blocks in projector: 405Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 176Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 97Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 96Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 20Use standard eigh solver.Tree of FC basis block matrices:- (389, 382), data: False|-- (20, 20), data: True|-- (96, 96), data: True|-- (97, 94), data: True|-- (176, 172), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 09:28:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 09:28:38]-------------------------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): [2 2 2]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I4_1/amd (141)------------------------------ primitive cell ------------------------------Lattice vectors: a -2.395829175000001 2.395829175000001 4.691530365000000 b 2.395829175000001 -2.395829175000001 4.691530365000000 c 2.395829175000001 2.395829175000001 -4.691530365000000Atomic positions (fractional): 1 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 2 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 3 O 0.77024663078273 0.77024663078273 0.00000000000000 15.999 4 O 0.97975336921727 0.47975336921727 0.50000000000000 15.999 5 O 0.22975336921727 0.22975336921727 0.00000000000000 15.999 6 O 0.52024663078273 0.02024663078273 0.50000000000000 15.999 7 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 8 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383-------------------------------- supercell ---------------------------------Lattice vectors: a 9.583316700000003 0.000000000000000 0.000000000000000 b 0.000000000000000 9.583316700000003 0.000000000000000 c 0.000000000000000 0.000000000000000 18.766121460000001Atomic positions (fractional): 1 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 1 2 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 1 3 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 1 4 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 1 5 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 1 6 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 1 7 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 1 8 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 1 9 Na 0.25000000000000 0.00000000000000 0.12500000000000 22.990 > 9 10 Na 0.75000000000000 0.00000000000000 0.12500000000000 22.990 > 9 11 Na 0.25000000000000 0.50000000000000 0.12500000000000 22.990 > 9 12 Na 0.75000000000000 0.50000000000000 0.12500000000000 22.990 > 9 13 Na 0.25000000000000 0.00000000000000 0.62500000000000 22.990 > 9 14 Na 0.75000000000000 0.00000000000000 0.62500000000000 22.990 > 9 15 Na 0.25000000000000 0.50000000000000 0.62500000000000 22.990 > 9 16 Na 0.75000000000000 0.50000000000000 0.62500000000000 22.990 > 9 17 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 1 18 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 1 19 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 1 20 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 1 21 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 1 22 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 1 23 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 1 24 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 1 25 Na 0.00000000000000 0.25000000000000 0.37500000000000 22.990 > 9 26 Na 0.50000000000000 0.25000000000000 0.37500000000000 22.990 > 9 27 Na 0.00000000000000 0.75000000000000 0.37500000000000 22.990 > 9 28 Na 0.50000000000000 0.75000000000000 0.37500000000000 22.990 > 9 29 Na 0.00000000000000 0.25000000000000 0.87500000000000 22.990 > 9 30 Na 0.50000000000000 0.25000000000000 0.87500000000000 22.990 > 9 31 Na 0.00000000000000 0.75000000000000 0.87500000000000 22.990 > 9 32 Na 0.50000000000000 0.75000000000000 0.87500000000000 22.990 > 9 33 O 0.25000000000000 0.25000000000000 0.13512331539136 15.999 > 33 34 O 0.75000000000000 0.25000000000000 0.13512331539136 15.999 > 33 35 O 0.25000000000000 0.75000000000000 0.13512331539136 15.999 > 33 36 O 0.75000000000000 0.75000000000000 0.13512331539136 15.999 > 33 37 O 0.25000000000000 0.25000000000000 0.63512331539137 15.999 > 33 38 O 0.75000000000000 0.25000000000000 0.63512331539137 15.999 > 33 39 O 0.25000000000000 0.75000000000000 0.63512331539137 15.999 > 33 40 O 0.75000000000000 0.75000000000000 0.63512331539137 15.999 > 33 41 O 0.00000000000000 0.25000000000000 0.23987668460864 15.999 > 41 42 O 0.50000000000000 0.25000000000000 0.23987668460864 15.999 > 41 43 O 0.00000000000000 0.75000000000000 0.23987668460864 15.999 > 41 44 O 0.50000000000000 0.75000000000000 0.23987668460864 15.999 > 41 45 O 0.00000000000000 0.25000000000000 0.73987668460863 15.999 > 41 46 O 0.50000000000000 0.25000000000000 0.73987668460863 15.999 > 41 47 O 0.00000000000000 0.75000000000000 0.73987668460863 15.999 > 41 48 O 0.50000000000000 0.75000000000000 0.73987668460863 15.999 > 41 49 O 0.00000000000000 0.00000000000000 0.11487668460863 15.999 > 49 50 O 0.50000000000000 0.00000000000000 0.11487668460863 15.999 > 49 51 O 0.00000000000000 0.50000000000000 0.11487668460863 15.999 > 49 52 O 0.50000000000000 0.50000000000000 0.11487668460863 15.999 > 49 53 O 0.00000000000000 0.00000000000000 0.61487668460863 15.999 > 49 54 O 0.50000000000000 0.00000000000000 0.61487668460863 15.999 > 49 55 O 0.00000000000000 0.50000000000000 0.61487668460863 15.999 > 49 56 O 0.50000000000000 0.50000000000000 0.61487668460863 15.999 > 49 57 O 0.00000000000000 0.25000000000000 0.01012331539137 15.999 > 57 58 O 0.50000000000000 0.25000000000000 0.01012331539137 15.999 > 57 59 O 0.00000000000000 0.75000000000000 0.01012331539137 15.999 > 57 60 O 0.50000000000000 0.75000000000000 0.01012331539137 15.999 > 57 61 O 0.00000000000000 0.25000000000000 0.51012331539137 15.999 > 57 62 O 0.50000000000000 0.25000000000000 0.51012331539137 15.999 > 57 63 O 0.00000000000000 0.75000000000000 0.51012331539137 15.999 > 57 64 O 0.50000000000000 0.75000000000000 0.51012331539137 15.999 > 57 65 O 0.00000000000000 0.00000000000000 0.38512331539137 15.999 > 33 66 O 0.50000000000000 0.00000000000000 0.38512331539137 15.999 > 33 67 O 0.00000000000000 0.50000000000000 0.38512331539137 15.999 > 33 68 O 0.50000000000000 0.50000000000000 0.38512331539137 15.999 > 33 69 O 0.00000000000000 0.00000000000000 0.88512331539137 15.999 > 33 70 O 0.50000000000000 0.00000000000000 0.88512331539137 15.999 > 33 71 O 0.00000000000000 0.50000000000000 0.88512331539137 15.999 > 33 72 O 0.50000000000000 0.50000000000000 0.88512331539137 15.999 > 33 73 O 0.25000000000000 0.00000000000000 0.48987668460863 15.999 > 41 74 O 0.75000000000000 0.00000000000000 0.48987668460863 15.999 > 41 75 O 0.25000000000000 0.50000000000000 0.48987668460863 15.999 > 41 76 O 0.75000000000000 0.50000000000000 0.48987668460863 15.999 > 41 77 O 0.25000000000000 0.00000000000000 0.98987668460863 15.999 > 41 78 O 0.75000000000000 0.00000000000000 0.98987668460863 15.999 > 41 79 O 0.25000000000000 0.50000000000000 0.98987668460863 15.999 > 41 80 O 0.75000000000000 0.50000000000000 0.98987668460863 15.999 > 41 81 O 0.25000000000000 0.25000000000000 0.36487668460863 15.999 > 49 82 O 0.75000000000000 0.25000000000000 0.36487668460863 15.999 > 49 83 O 0.25000000000000 0.75000000000000 0.36487668460863 15.999 > 49 84 O 0.75000000000000 0.75000000000000 0.36487668460863 15.999 > 49 85 O 0.25000000000000 0.25000000000000 0.86487668460863 15.999 > 49 86 O 0.75000000000000 0.25000000000000 0.86487668460863 15.999 > 49 87 O 0.25000000000000 0.75000000000000 0.86487668460863 15.999 > 49 88 O 0.75000000000000 0.75000000000000 0.86487668460863 15.999 > 49 89 O 0.25000000000000 0.00000000000000 0.26012331539137 15.999 > 57 90 O 0.75000000000000 0.00000000000000 0.26012331539137 15.999 > 57 91 O 0.25000000000000 0.50000000000000 0.26012331539137 15.999 > 57 92 O 0.75000000000000 0.50000000000000 0.26012331539137 15.999 > 57 93 O 0.25000000000000 0.00000000000000 0.76012331539137 15.999 > 57 94 O 0.75000000000000 0.00000000000000 0.76012331539137 15.999 > 57 95 O 0.25000000000000 0.50000000000000 0.76012331539137 15.999 > 57 96 O 0.75000000000000 0.50000000000000 0.76012331539137 15.999 > 57 97 Tl 0.00000000000000 0.25000000000000 0.12500000000000 204.383 > 97 98 Tl 0.50000000000000 0.25000000000000 0.12500000000000 204.383 > 97 99 Tl 0.00000000000000 0.75000000000000 0.12500000000000 204.383 > 97 100 Tl 0.50000000000000 0.75000000000000 0.12500000000000 204.383 > 97 101 Tl 0.00000000000000 0.25000000000000 0.62500000000000 204.383 > 97 102 Tl 0.50000000000000 0.25000000000000 0.62500000000000 204.383 > 97 103 Tl 0.00000000000000 0.75000000000000 0.62500000000000 204.383 > 97 104 Tl 0.50000000000000 0.75000000000000 0.62500000000000 204.383 > 97 105 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 105 106 Tl 0.50000000000000 0.00000000000000 0.00000000000000 204.383 > 105 107 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 105 108 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 105 109 Tl 0.00000000000000 0.00000000000000 0.50000000000000 204.383 > 105 110 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 105 111 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 105 112 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 105 113 Tl 0.25000000000000 0.00000000000000 0.37500000000000 204.383 > 97 114 Tl 0.75000000000000 0.00000000000000 0.37500000000000 204.383 > 97 115 Tl 0.25000000000000 0.50000000000000 0.37500000000000 204.383 > 97 116 Tl 0.75000000000000 0.50000000000000 0.37500000000000 204.383 > 97 117 Tl 0.25000000000000 0.00000000000000 0.87500000000000 204.383 > 97 118 Tl 0.75000000000000 0.00000000000000 0.87500000000000 204.383 > 97 119 Tl 0.25000000000000 0.50000000000000 0.87500000000000 204.383 > 97 120 Tl 0.75000000000000 0.50000000000000 0.87500000000000 204.383 > 97 121 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 105 122 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 105 123 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 105 124 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 105 125 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 105 126 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 105 127 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 105 128 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 105----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.1743945 0.0000000 0.0000000 0.0000000 6.1743945 0.0000000 0.0000000 0.0000000 5.6864207-------------------------- Born effective charges -------------------------- 1 Na 1.0055000 0.0000000 0.0000000 0.0000000 1.0055000 0.0000000 0.0000000 0.0000000 1.2522227 2 Na 1.0055000 0.0000000 0.0000000 0.0000000 1.0055000 0.0000000 0.0000000 0.0000000 1.2522227 3 O -3.1063725 0.0000000 0.0000000 0.0000000 -1.4496407 0.0000000 0.0000000 0.0000000 -2.1571233 4 O -3.1063725 0.0000000 0.0000000 0.0000000 -1.4496407 0.0000000 0.0000000 0.0000000 -2.1571233 5 O -1.4496407 0.0000000 0.0000000 0.0000000 -3.1063725 0.0000000 0.0000000 0.0000000 -2.1571233 6 O -1.4496407 0.0000000 0.0000000 0.0000000 -3.1063725 0.0000000 0.0000000 0.0000000 -2.1571233 7 Tl 3.5505132 0.0000000 0.0000000 0.0000000 3.5505132 0.0000000 0.0000000 0.0000000 3.0620239 8 Tl 3.5505132 0.0000000 0.0000000 0.0000000 3.5505132 0.0000000 0.0000000 0.0000000 3.0620239----------------------------------------------------------------------------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[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 97, 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: 0.00000003 (yzy) 0.00000003 (yzy) 0.00000003 (yyz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 09:28:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 09:28:47]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 2]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I4_1/amd (141)------------------------------ primitive cell ------------------------------Lattice vectors: a -2.395829175000001 2.395829175000001 4.691530365000000 b 2.395829175000001 -2.395829175000001 4.691530365000000 c 2.395829175000001 2.395829175000001 -4.691530365000000Atomic positions (fractional): 1 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 2 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 3 O 0.77024663078273 0.77024663078273 0.00000000000000 15.999 4 O 0.97975336921727 0.47975336921727 0.50000000000000 15.999 5 O 0.22975336921727 0.22975336921727 0.00000000000000 15.999 6 O 0.52024663078273 0.02024663078273 0.50000000000000 15.999 7 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 8 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383-------------------------------- supercell ---------------------------------Lattice vectors: a 9.583316700000003 0.000000000000000 0.000000000000000 b 0.000000000000000 9.583316700000003 0.000000000000000 c 0.000000000000000 0.000000000000000 18.766121460000001Atomic positions (fractional): 1 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 1 2 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 1 3 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 1 4 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 1 5 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 1 6 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 1 7 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 1 8 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 1 9 Na 0.25000000000000 0.00000000000000 0.12500000000000 22.990 > 9 10 Na 0.75000000000000 0.00000000000000 0.12500000000000 22.990 > 9 11 Na 0.25000000000000 0.50000000000000 0.12500000000000 22.990 > 9 12 Na 0.75000000000000 0.50000000000000 0.12500000000000 22.990 > 9 13 Na 0.25000000000000 0.00000000000000 0.62500000000000 22.990 > 9 14 Na 0.75000000000000 0.00000000000000 0.62500000000000 22.990 > 9 15 Na 0.25000000000000 0.50000000000000 0.62500000000000 22.990 > 9 16 Na 0.75000000000000 0.50000000000000 0.62500000000000 22.990 > 9 17 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 1 18 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 1 19 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 1 20 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 1 21 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 1 22 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 1 23 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 1 24 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 1 25 Na 0.00000000000000 0.25000000000000 0.37500000000000 22.990 > 9 26 Na 0.50000000000000 0.25000000000000 0.37500000000000 22.990 > 9 27 Na 0.00000000000000 0.75000000000000 0.37500000000000 22.990 > 9 28 Na 0.50000000000000 0.75000000000000 0.37500000000000 22.990 > 9 29 Na 0.00000000000000 0.25000000000000 0.87500000000000 22.990 > 9 30 Na 0.50000000000000 0.25000000000000 0.87500000000000 22.990 > 9 31 Na 0.00000000000000 0.75000000000000 0.87500000000000 22.990 > 9 32 Na 0.50000000000000 0.75000000000000 0.87500000000000 22.990 > 9 33 O 0.25000000000000 0.25000000000000 0.13512331539136 15.999 > 33 34 O 0.75000000000000 0.25000000000000 0.13512331539136 15.999 > 33 35 O 0.25000000000000 0.75000000000000 0.13512331539136 15.999 > 33 36 O 0.75000000000000 0.75000000000000 0.13512331539136 15.999 > 33 37 O 0.25000000000000 0.25000000000000 0.63512331539137 15.999 > 33 38 O 0.75000000000000 0.25000000000000 0.63512331539137 15.999 > 33 39 O 0.25000000000000 0.75000000000000 0.63512331539137 15.999 > 33 40 O 0.75000000000000 0.75000000000000 0.63512331539137 15.999 > 33 41 O 0.00000000000000 0.25000000000000 0.23987668460864 15.999 > 41 42 O 0.50000000000000 0.25000000000000 0.23987668460864 15.999 > 41 43 O 0.00000000000000 0.75000000000000 0.23987668460864 15.999 > 41 44 O 0.50000000000000 0.75000000000000 0.23987668460864 15.999 > 41 45 O 0.00000000000000 0.25000000000000 0.73987668460863 15.999 > 41 46 O 0.50000000000000 0.25000000000000 0.73987668460863 15.999 > 41 47 O 0.00000000000000 0.75000000000000 0.73987668460863 15.999 > 41 48 O 0.50000000000000 0.75000000000000 0.73987668460863 15.999 > 41 49 O 0.00000000000000 0.00000000000000 0.11487668460863 15.999 > 49 50 O 0.50000000000000 0.00000000000000 0.11487668460863 15.999 > 49 51 O 0.00000000000000 0.50000000000000 0.11487668460863 15.999 > 49 52 O 0.50000000000000 0.50000000000000 0.11487668460863 15.999 > 49 53 O 0.00000000000000 0.00000000000000 0.61487668460863 15.999 > 49 54 O 0.50000000000000 0.00000000000000 0.61487668460863 15.999 > 49 55 O 0.00000000000000 0.50000000000000 0.61487668460863 15.999 > 49 56 O 0.50000000000000 0.50000000000000 0.61487668460863 15.999 > 49 57 O 0.00000000000000 0.25000000000000 0.01012331539137 15.999 > 57 58 O 0.50000000000000 0.25000000000000 0.01012331539137 15.999 > 57 59 O 0.00000000000000 0.75000000000000 0.01012331539137 15.999 > 57 60 O 0.50000000000000 0.75000000000000 0.01012331539137 15.999 > 57 61 O 0.00000000000000 0.25000000000000 0.51012331539137 15.999 > 57 62 O 0.50000000000000 0.25000000000000 0.51012331539137 15.999 > 57 63 O 0.00000000000000 0.75000000000000 0.51012331539137 15.999 > 57 64 O 0.50000000000000 0.75000000000000 0.51012331539137 15.999 > 57 65 O 0.00000000000000 0.00000000000000 0.38512331539137 15.999 > 33 66 O 0.50000000000000 0.00000000000000 0.38512331539137 15.999 > 33 67 O 0.00000000000000 0.50000000000000 0.38512331539137 15.999 > 33 68 O 0.50000000000000 0.50000000000000 0.38512331539137 15.999 > 33 69 O 0.00000000000000 0.00000000000000 0.88512331539137 15.999 > 33 70 O 0.50000000000000 0.00000000000000 0.88512331539137 15.999 > 33 71 O 0.00000000000000 0.50000000000000 0.88512331539137 15.999 > 33 72 O 0.50000000000000 0.50000000000000 0.88512331539137 15.999 > 33 73 O 0.25000000000000 0.00000000000000 0.48987668460863 15.999 > 41 74 O 0.75000000000000 0.00000000000000 0.48987668460863 15.999 > 41 75 O 0.25000000000000 0.50000000000000 0.48987668460863 15.999 > 41 76 O 0.75000000000000 0.50000000000000 0.48987668460863 15.999 > 41 77 O 0.25000000000000 0.00000000000000 0.98987668460863 15.999 > 41 78 O 0.75000000000000 0.00000000000000 0.98987668460863 15.999 > 41 79 O 0.25000000000000 0.50000000000000 0.98987668460863 15.999 > 41 80 O 0.75000000000000 0.50000000000000 0.98987668460863 15.999 > 41 81 O 0.25000000000000 0.25000000000000 0.36487668460863 15.999 > 49 82 O 0.75000000000000 0.25000000000000 0.36487668460863 15.999 > 49 83 O 0.25000000000000 0.75000000000000 0.36487668460863 15.999 > 49 84 O 0.75000000000000 0.75000000000000 0.36487668460863 15.999 > 49 85 O 0.25000000000000 0.25000000000000 0.86487668460863 15.999 > 49 86 O 0.75000000000000 0.25000000000000 0.86487668460863 15.999 > 49 87 O 0.25000000000000 0.75000000000000 0.86487668460863 15.999 > 49 88 O 0.75000000000000 0.75000000000000 0.86487668460863 15.999 > 49 89 O 0.25000000000000 0.00000000000000 0.26012331539137 15.999 > 57 90 O 0.75000000000000 0.00000000000000 0.26012331539137 15.999 > 57 91 O 0.25000000000000 0.50000000000000 0.26012331539137 15.999 > 57 92 O 0.75000000000000 0.50000000000000 0.26012331539137 15.999 > 57 93 O 0.25000000000000 0.00000000000000 0.76012331539137 15.999 > 57 94 O 0.75000000000000 0.00000000000000 0.76012331539137 15.999 > 57 95 O 0.25000000000000 0.50000000000000 0.76012331539137 15.999 > 57 96 O 0.75000000000000 0.50000000000000 0.76012331539137 15.999 > 57 97 Tl 0.00000000000000 0.25000000000000 0.12500000000000 204.383 > 97 98 Tl 0.50000000000000 0.25000000000000 0.12500000000000 204.383 > 97 99 Tl 0.00000000000000 0.75000000000000 0.12500000000000 204.383 > 97 100 Tl 0.50000000000000 0.75000000000000 0.12500000000000 204.383 > 97 101 Tl 0.00000000000000 0.25000000000000 0.62500000000000 204.383 > 97 102 Tl 0.50000000000000 0.25000000000000 0.62500000000000 204.383 > 97 103 Tl 0.00000000000000 0.75000000000000 0.62500000000000 204.383 > 97 104 Tl 0.50000000000000 0.75000000000000 0.62500000000000 204.383 > 97 105 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 105 106 Tl 0.50000000000000 0.00000000000000 0.00000000000000 204.383 > 105 107 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 105 108 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 105 109 Tl 0.00000000000000 0.00000000000000 0.50000000000000 204.383 > 105 110 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 105 111 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 105 112 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 105 113 Tl 0.25000000000000 0.00000000000000 0.37500000000000 204.383 > 97 114 Tl 0.75000000000000 0.00000000000000 0.37500000000000 204.383 > 97 115 Tl 0.25000000000000 0.50000000000000 0.37500000000000 204.383 > 97 116 Tl 0.75000000000000 0.50000000000000 0.37500000000000 204.383 > 97 117 Tl 0.25000000000000 0.00000000000000 0.87500000000000 204.383 > 97 118 Tl 0.75000000000000 0.00000000000000 0.87500000000000 204.383 > 97 119 Tl 0.25000000000000 0.50000000000000 0.87500000000000 204.383 > 97 120 Tl 0.75000000000000 0.50000000000000 0.87500000000000 204.383 > 97 121 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 105 122 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 105 123 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 105 124 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 105 125 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 105 126 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 105 127 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 105 128 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 105----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 6.1743945 0.0000000 0.0000000 0.0000000 6.1743945 0.0000000 0.0000000 0.0000000 5.6864207-------------------------- Born effective charges -------------------------- 1 Na 1.0055000 0.0000000 0.0000000 0.0000000 1.0055000 0.0000000 0.0000000 0.0000000 1.2522227 2 Na 1.0055000 0.0000000 0.0000000 0.0000000 1.0055000 0.0000000 0.0000000 0.0000000 1.2522227 3 O -3.1063725 0.0000000 0.0000000 0.0000000 -1.4496407 0.0000000 0.0000000 0.0000000 -2.1571233 4 O -3.1063725 0.0000000 0.0000000 0.0000000 -1.4496407 0.0000000 0.0000000 0.0000000 -2.1571233 5 O -1.4496407 0.0000000 0.0000000 0.0000000 -3.1063725 0.0000000 0.0000000 0.0000000 -2.1571233 6 O -1.4496407 0.0000000 0.0000000 0.0000000 -3.1063725 0.0000000 0.0000000 0.0000000 -2.1571233 7 Tl 3.5505132 0.0000000 0.0000000 0.0000000 3.5505132 0.0000000 0.0000000 0.0000000 3.0620239 8 Tl 3.5505132 0.0000000 0.0000000 0.0000000 3.5505132 0.0000000 0.0000000 0.0000000 3.0620239----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000003 (yzy) 0.00000003 (yzy) 0.00000003 (yyz)Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... Generalized regular grid: [ 5 10 20 ]Grid generation matrix: [ 0 10 10 ] [ 10 0 10 ] [ 5 5 0 ]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: 0.87, Number of G-points: 297, Lambda: 0.22Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/108) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 108Calculating 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 2.581 ( 0.000 0.000 -0.000) 0.000 2.581 ( -0.000 0.000 0.000) 0.000 4.063 ( 0.000 -0.000 -0.000) 0.000 4.090 ( 0.000 -0.000 0.000) 0.000 4.807 ( 0.000 0.000 -0.000) 0.000 4.807 ( 0.000 0.000 0.000) 0.000 5.575 ( -0.000 -0.000 -0.000) 0.000 5.575 ( -0.000 0.000 0.000) 0.000 5.627 ( 0.000 0.000 0.000) 0.000 7.006 ( 0.000 0.000 0.000) 0.000 7.006 ( -0.000 0.000 0.000) 0.000 8.389 ( 0.000 0.000 -0.000) 0.000 8.389 ( -0.000 0.000 0.000) 0.000 9.275 ( 0.000 0.000 0.000) 0.000 9.275 ( -0.000 0.000 -0.000) 0.000 10.632 ( 0.000 -0.000 0.000) 0.000 10.632 ( 0.000 0.000 -0.000) 0.000 11.144 ( 0.000 0.000 0.000) 0.000 12.094 ( 0.000 -0.000 -0.000) 0.000 12.803 ( 0.000 0.000 0.000) 0.000 14.451 ( -0.000 0.000 0.000) 0.000======================= Grid point 1 (2/108) =======================q-point: ( 0.00 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 281Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.989 ( 20.621 0.000 3.517) 20.919 1.016 ( 16.123 0.000 10.965) 19.498 1.743 ( 25.368 0.000 14.322) 29.132 2.648 ( 3.347 -0.000 -2.072) 3.937 2.804 ( 8.626 0.000 0.579) 8.646 3.925 ( -2.097 -0.000 -4.603) 5.058 4.162 ( 2.365 0.000 0.602) 2.440 4.845 ( 1.911 -0.000 -0.423) 1.957 5.405 ( -3.023 -0.000 -4.419) 5.354 5.660 ( 3.690 -0.000 -0.402) 3.712 5.702 ( 14.357 -0.000 -8.633) 16.753 6.041 ( 15.168 0.000 3.609) 15.591 7.059 ( 1.200 0.000 2.570) 2.837 8.188 ( -8.878 0.000 -0.306) 8.883 8.425 ( 1.759 -0.000 -0.981) 2.014 8.501 ( -25.116 -0.000 -7.071) 26.093 9.092 ( -3.489 -0.000 -7.628) 8.389 9.881 ( 8.392 -0.000 -44.484) 45.269 10.005 ( -8.145 -0.000 -27.052) 28.252 10.691 ( -0.111 0.000 4.481) 4.482 11.912 ( 22.796 -0.000 -0.544) 22.802 13.097 ( 7.267 0.000 5.315) 9.003 13.856 ( -26.640 0.000 50.757) 57.323 14.309 ( -3.424 -0.000 -5.157) 6.191======================= Grid point 2 (3/108) =======================q-point: ( 0.00 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 281Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.699 ( 6.640 0.000 5.614) 8.695 1.764 ( 11.284 0.000 1.922) 11.446 2.516 ( 6.414 0.000 1.507) 6.588 2.700 ( 1.201 -0.000 -2.190) 2.498 3.254 ( 4.537 0.000 9.804) 10.803 3.675 ( -2.344 -0.000 -10.184) 10.450 4.397 ( 6.867 0.000 2.253) 7.227 4.918 ( 1.344 -0.000 -0.179) 1.356 5.030 ( -7.736 -0.000 -5.392) 9.429 5.795 ( 2.221 -0.000 -0.176) 2.228 6.255 ( 16.993 -0.000 -6.598) 18.229 6.570 ( 3.813 -0.000 -0.640) 3.866 7.187 ( 1.493 0.000 2.316) 2.756 7.543 ( -12.599 0.000 1.345) 12.670 7.798 ( -7.596 -0.000 -0.543) 7.615 8.419 ( -0.562 -0.000 -2.354) 2.421 8.841 ( -1.081 -0.000 -3.407) 3.574 9.147 ( -21.340 0.000 26.903) 34.338 9.424 ( 11.060 -0.000 -45.140) 46.476 10.764 ( -0.211 0.000 2.344) 2.353 12.704 ( 13.161 0.000 0.939) 13.195 13.433 ( 1.903 0.000 4.412) 4.805 13.711 ( -9.375 0.000 9.737) 13.516 14.054 ( -3.977 -0.000 -1.601) 4.287======================= Grid point 5 (4/108) =======================q-point: ( 0.00 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.694 ( 16.130 16.130 0.000) 22.811 0.733 ( 16.670 16.670 0.000) 23.575 1.086 ( 23.906 23.906 0.000) 33.808 2.636 ( 2.497 2.497 0.000) 3.531 2.714 ( 5.506 5.506 0.000) 7.786 3.973 ( -3.217 -3.217 -0.000) 4.550 4.111 ( 1.116 1.116 0.000) 1.578 5.037 ( 9.430 9.430 0.000) 13.336 5.407 ( 1.074 1.074 0.000) 1.519 5.580 ( -1.935 -1.935 -0.000) 2.736 5.682 ( 4.861 4.861 0.000) 6.875 5.736 ( 7.208 7.208 0.000) 10.194 7.026 ( 0.846 0.846 0.000) 1.196 8.298 ( -4.320 -4.320 -0.000) 6.110 8.407 ( 0.941 0.941 0.000) 1.330 8.994 ( -11.541 -11.541 -0.000) 16.321 9.101 ( -8.196 -8.196 -0.000) 11.591 10.345 ( -12.320 -12.320 -0.000) 17.424 10.499 ( -6.317 -6.317 -0.000) 8.934 11.249 ( 3.862 3.862 0.000) 5.461 12.169 ( 3.528 3.528 0.000) 4.989 12.517 ( 3.099 3.099 0.000) 4.382 12.947 ( 5.940 5.940 0.000) 8.400 14.405 ( -2.160 -2.160 -0.000) 3.054======================= Grid point 6 (5/108) =======================q-point: ( 0.00 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.397 ( 14.240 6.425 2.640) 15.844 1.487 ( 15.129 7.181 3.938) 17.203 2.210 ( 15.923 0.646 3.829) 16.389 2.782 ( 2.835 6.091 -0.507) 6.737 2.977 ( 5.594 1.317 4.506) 7.303 3.854 ( -0.791 -2.538 -4.233) 4.999 4.246 ( 5.440 -0.689 -1.140) 5.600 5.040 ( -0.646 12.513 -1.388) 12.606 5.275 ( -6.397 -0.379 -3.390) 7.249 5.828 ( 3.768 7.675 -0.874) 8.594 6.037 ( 18.531 -1.122 -7.439) 20.000 6.364 ( 14.903 0.445 2.337) 15.092 7.092 ( 1.746 0.073 1.839) 2.537 7.921 ( -17.982 -0.544 0.441) 17.996 7.963 ( -18.480 -4.053 -0.790) 18.936 8.470 ( 0.807 0.318 -1.076) 1.382 8.845 ( -3.710 -13.474 -4.226) 14.600 9.330 ( -31.036 2.541 10.958) 33.012 10.412 ( 10.026 5.463 -56.509) 57.651 10.533 ( 1.769 -14.018 0.508) 14.138 12.422 ( 16.884 7.016 0.421) 18.289 13.279 ( 5.135 3.009 4.563) 7.500 13.416 ( -11.425 -2.129 37.876) 39.619 14.203 ( -3.592 -2.913 -5.691) 7.333======================= Grid point 7 (6/108) =======================q-point: ( 0.00 0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.825 ( 1.611 3.303 1.424) 3.941 1.920 ( 1.894 1.535 -1.255) 2.742 2.582 ( 1.431 -0.729 0.334) 1.640 2.723 ( -2.200 1.377 -1.415) 2.957 3.330 ( 0.887 3.174 10.991) 11.474 3.656 ( -0.939 1.322 -9.574) 9.711 4.482 ( 2.812 -2.645 0.588) 3.905 4.838 ( -3.476 -2.972 -1.661) 4.866 5.053 ( -1.073 9.344 -0.505) 9.419 5.892 ( 0.410 5.724 -1.165) 5.856 6.465 ( -8.417 0.924 1.018) 8.529 6.578 ( 5.271 1.140 -3.159) 6.250 7.228 ( 0.790 1.339 1.170) 1.946 7.391 ( -3.164 1.936 7.135) 8.042 7.731 ( 3.899 -2.638 -2.465) 5.314 8.304 ( -3.584 -7.197 -2.602) 8.451 8.685 ( -5.484 -4.944 7.392) 10.448 8.869 ( -9.322 5.200 28.908) 30.816 9.721 ( 9.772 4.772 -43.286) 44.631 10.643 ( 1.826 -12.006 -0.442) 12.152 12.908 ( 0.162 3.999 0.073) 4.003 13.432 ( -0.104 0.264 7.445) 7.451 13.628 ( -0.126 0.627 6.084) 6.117 14.005 ( 2.415 -2.750 -5.683) 6.760======================= Grid point 8 (7/108) =======================q-point: ( 0.00 -0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.468 ( -14.255 2.317 -4.671) 15.178 1.624 ( -10.398 7.379 -7.816) 14.955 2.300 ( -9.508 -2.173 -4.177) 10.610 2.734 ( -2.192 5.799 3.609) 7.173 3.116 ( -10.588 2.738 -7.140) 13.061 3.737 ( 2.416 0.270 6.107) 6.573 4.250 ( -4.840 -1.093 -2.438) 5.529 4.984 ( -0.188 8.473 3.953) 9.351 5.175 ( 5.255 0.724 5.749) 7.823 5.807 ( -8.808 4.472 2.444) 10.177 5.883 ( -12.923 2.696 4.968) 14.105 6.388 ( -13.705 1.315 0.113) 13.768 7.144 ( -1.883 -0.869 -2.766) 3.457 7.878 ( 17.991 -0.447 5.532) 18.828 7.970 ( 9.712 -2.370 -2.080) 10.211 8.395 ( 0.308 -2.563 6.134) 6.656 8.708 ( -1.737 -9.508 8.929) 13.158 9.270 ( -12.898 10.873 43.863) 46.995 9.692 ( 24.864 1.543 -22.084) 33.291 10.627 ( 0.622 -13.980 -5.822) 15.156 12.443 ( -16.809 6.561 -1.538) 18.110 13.387 ( -3.996 2.239 -6.736) 8.146 13.917 ( 8.822 -1.028 3.910) 9.704 14.161 ( 11.370 -5.440 -12.744) 17.925======================= Grid point 9 (8/108) =======================q-point: ( 0.00 -0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.708 ( -12.647 12.647 -6.935) 19.184 0.879 ( -13.238 13.238 -12.201) 22.346 1.395 ( -17.809 17.809 -21.855) 33.346 2.629 ( -3.374 3.374 0.540) 4.802 2.687 ( -5.286 5.286 2.519) 7.888 3.927 ( 2.742 -2.742 4.223) 5.734 4.146 ( 1.692 -1.692 -3.211) 4.004 5.017 ( -8.994 8.994 2.090) 12.890 5.279 ( -3.375 3.375 9.696) 10.807 5.538 ( 1.928 -1.928 3.846) 4.715 5.735 ( -7.270 7.270 -0.247) 10.284 5.745 ( -4.192 4.192 -3.635) 6.954 7.050 ( -0.593 0.593 -2.091) 2.253 8.289 ( 4.051 -4.051 1.072) 5.829 8.398 ( -0.824 0.824 0.884) 1.463 8.895 ( 9.108 -9.108 14.949) 19.732 8.994 ( 7.926 -7.926 9.178) 14.487 9.455 ( -38.402 38.402 84.709) 100.624 10.448 ( 10.949 -10.949 -8.718) 17.770 10.527 ( 6.903 -6.903 -1.649) 9.901 11.637 ( -16.886 16.886 -1.377) 23.920 13.016 ( -5.097 5.097 -6.474) 9.689 14.275 ( 27.462 -27.462 -54.452) 66.883 14.326 ( 2.034 -2.034 7.375) 7.916======================= Grid point 10 (9/108) =======================q-point: ( 0.00 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 183Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.323 ( 13.668 13.668 0.000) 19.329 1.366 ( 13.453 13.453 0.000) 19.026 1.917 ( 15.260 15.260 0.000) 21.581 2.778 ( 4.243 4.243 0.000) 6.000 2.941 ( 4.305 4.305 0.000) 6.088 3.856 ( -2.107 -2.107 -0.000) 2.980 4.191 ( 2.655 2.655 0.000) 3.754 5.285 ( -2.486 -2.486 -0.000) 3.516 5.522 ( 4.867 4.867 0.000) 6.884 5.695 ( 11.759 11.759 0.000) 16.630 5.946 ( 7.334 7.334 0.000) 10.372 6.094 ( 8.648 8.648 0.000) 12.230 7.064 ( 0.899 0.899 0.000) 1.271 8.030 ( -8.441 -8.441 -0.000) 11.937 8.425 ( -14.417 -14.417 -0.000) 20.388 8.453 ( 0.474 0.474 0.000) 0.671 8.619 ( -14.300 -14.300 -0.000) 20.223 9.781 ( -11.956 -11.956 -0.000) 16.909 10.114 ( -11.934 -11.934 -0.000) 16.877 11.367 ( 1.046 1.046 0.000) 1.479 12.382 ( 6.562 6.562 0.000) 9.280 12.709 ( 5.912 5.912 0.000) 8.361 13.215 ( 6.179 6.179 0.000) 8.738 14.274 ( -4.064 -4.064 -0.000) 5.747======================= Grid point 11 (10/108) =======================q-point: ( 0.00 0.20 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 502Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.805 ( 7.703 9.578 1.390) 12.370 1.870 ( 8.371 5.415 1.139) 10.035 2.443 ( 8.382 -1.087 -2.353) 8.773 2.908 ( -3.250 3.038 -2.900) 5.311 3.126 ( 4.453 5.126 10.347) 12.376 3.804 ( 0.038 -1.685 -2.932) 3.382 4.345 ( 5.069 -0.352 -2.027) 5.471 4.974 ( -8.054 -4.316 -3.032) 9.627 5.432 ( -2.580 17.712 -3.699) 18.278 6.056 ( -0.176 8.901 -0.091) 8.903 6.411 ( 16.845 -0.111 -8.658) 18.940 6.624 ( 5.875 1.807 0.758) 6.193 7.154 ( 3.780 1.294 2.248) 4.585 7.498 ( -14.221 -2.581 1.717) 14.555 7.567 ( -12.150 -4.952 5.224) 14.122 8.286 ( -2.879 -15.747 -1.686) 16.096 8.567 ( -6.378 -5.657 16.001) 18.130 8.901 ( -19.477 10.489 1.193) 22.154 10.200 ( 6.289 -19.825 0.455) 20.804 10.665 ( 2.456 3.510 -43.656) 43.866 12.875 ( 11.220 7.980 2.346) 13.967 13.193 ( -6.403 1.449 23.479) 24.380 13.483 ( 5.488 1.824 2.245) 6.204 14.046 ( -2.901 -5.315 -4.419) 7.496======================= Grid point 12 (11/108) =======================q-point: ( 0.00 -0.60 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 502Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.835 ( -6.978 4.445 -1.813) 8.470 2.019 ( -0.886 7.009 -3.681) 7.966 2.490 ( -7.247 -1.038 -3.191) 7.987 2.709 ( -0.325 0.126 4.379) 4.393 3.426 ( -1.640 5.593 3.697) 6.902 3.682 ( -0.054 1.975 -2.380) 3.093 4.410 ( -2.921 -2.206 -5.779) 6.840 4.781 ( 3.825 -3.476 4.379) 6.774 5.281 ( -0.076 13.981 0.740) 14.000 6.012 ( -4.195 6.429 3.090) 8.276 6.141 ( -17.656 0.618 1.644) 17.744 6.660 ( -4.816 4.488 -0.221) 6.587 7.261 ( -1.257 1.861 -1.587) 2.750 7.456 ( 8.569 -3.645 2.587) 9.665 7.763 ( 7.385 -8.125 0.512) 10.991 8.120 ( -0.414 -1.882 4.149) 4.575 8.546 ( -4.862 1.756 9.204) 10.556 8.839 ( -4.833 4.238 30.211) 30.887 9.970 ( 8.615 -0.063 -32.876) 33.986 10.408 ( 4.818 -15.180 -9.191) 18.389 12.884 ( -10.412 6.700 0.199) 12.382 13.503 ( 4.673 -0.012 6.675) 8.148 13.640 ( -0.408 0.615 2.188) 2.309 14.035 ( 8.319 -5.906 -5.942) 11.806======================= Grid point 13 (12/108) =======================q-point: ( 0.00 -0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 281Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.329 ( -10.840 10.840 -4.938) 16.106 1.596 ( -10.301 10.301 -8.883) 17.063 2.154 ( -4.341 4.341 -5.948) 8.548 2.794 ( -3.358 3.358 6.397) 7.967 3.005 ( -10.025 10.025 -8.373) 16.466 3.764 ( 0.300 -0.300 3.916) 3.939 4.185 ( -0.664 0.664 -3.136) 3.274 5.127 ( 2.278 -2.278 7.244) 7.928 5.331 ( -8.593 8.593 7.077) 14.063 5.490 ( -7.450 7.450 7.648) 13.019 5.981 ( -4.584 4.584 0.241) 6.487 6.167 ( -10.993 10.993 -3.195) 15.872 7.106 ( -0.222 0.222 -1.896) 1.922 8.027 ( 8.587 -8.587 0.029) 12.144 8.232 ( 9.590 -9.590 6.763) 15.155 8.261 ( 3.481 -3.481 11.844) 12.826 8.555 ( -1.174 1.174 5.589) 5.830 9.250 ( -13.424 13.424 39.598) 43.914 10.207 ( 11.035 -11.035 -6.804) 17.025 10.250 ( 11.391 -11.391 -18.143) 24.263 12.329 ( -13.719 13.719 -1.698) 19.475 13.368 ( -3.616 3.616 -7.655) 9.206 13.996 ( 2.895 -2.895 12.878) 13.513 14.242 ( 13.278 -13.278 -21.410) 28.478======================= Grid point 15 (13/108) =======================q-point: ( 0.00 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.806 ( 9.180 9.180 0.000) 12.982 1.842 ( 9.188 9.188 0.000) 12.994 2.359 ( 6.603 6.603 0.000) 9.338 2.996 ( 6.326 6.326 0.000) 8.947 3.023 ( -0.547 -0.547 -0.000) 0.773 3.798 ( -0.832 -0.832 -0.000) 1.177 4.320 ( 3.275 3.275 0.000) 4.631 5.051 ( -7.057 -7.057 -0.000) 9.980 5.810 ( 8.243 8.243 0.000) 11.658 6.260 ( 7.379 7.379 0.000) 10.436 6.280 ( 13.501 13.501 0.000) 19.093 6.359 ( 3.333 3.333 0.000) 4.713 7.114 ( 2.097 2.097 0.000) 2.965 7.611 ( -11.231 -11.231 -0.000) 15.883 7.884 ( -10.565 -10.565 -0.000) 14.941 7.977 ( -15.264 -15.264 -0.000) 21.586 8.321 ( -7.257 -7.257 -0.000) 10.263 9.530 ( -15.644 -15.644 -0.000) 22.123 9.602 ( 4.624 4.624 0.000) 6.540 11.308 ( -3.924 -3.924 -0.000) 5.550 12.703 ( 8.638 8.638 0.000) 12.216 12.984 ( 6.896 6.896 0.000) 9.753 13.425 ( 3.643 3.643 0.000) 5.153 14.069 ( -5.731 -5.731 -0.000) 8.105======================= Grid point 16 (14/108) =======================q-point: ( 0.00 0.20 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.036 ( -0.721 5.847 0.054) 5.891 2.126 ( 4.728 6.088 1.892) 7.937 2.549 ( 3.248 0.090 -2.595) 4.158 2.801 ( -7.320 -0.541 -2.474) 7.746 3.368 ( 5.362 7.290 6.965) 11.419 3.761 ( -1.457 -2.049 -1.411) 2.883 4.442 ( 3.997 0.442 -3.013) 5.025 4.720 ( -5.641 -4.932 -2.015) 7.760 5.703 ( -5.346 15.828 -5.655) 17.638 6.163 ( -5.222 6.829 3.718) 9.366 6.581 ( -11.873 3.194 -6.029) 13.694 6.710 ( 10.780 -0.491 -5.523) 12.123 7.160 ( -3.878 -6.104 2.570) 7.675 7.204 ( 3.116 -9.523 1.920) 10.203 7.576 ( 6.627 9.659 2.934) 12.076 7.931 ( -0.625 -9.551 6.721) 11.695 8.323 ( -5.199 -3.316 25.940) 26.663 8.694 ( -16.051 -1.069 3.122) 16.387 10.126 ( 12.923 -5.187 -9.111) 16.641 10.661 ( -2.957 -3.288 -29.753) 30.079 13.147 ( -4.250 6.520 3.138) 8.392 13.225 ( 5.104 6.149 10.527) 13.216 13.591 ( 4.720 -1.678 -0.396) 5.025 13.874 ( -0.062 -7.664 -1.311) 7.775======================= Grid point 17 (15/108) =======================q-point: ( 0.00 -0.60 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.801 ( -7.772 7.772 -2.455) 11.263 2.107 ( -6.735 6.735 -4.485) 10.528 2.367 ( -2.795 2.795 -4.847) 6.255 2.705 ( -0.346 0.346 6.882) 6.899 3.466 ( -5.031 5.031 -2.321) 7.484 3.711 ( -0.539 0.539 3.151) 3.242 4.347 ( -0.718 0.718 -8.179) 8.242 4.794 ( 4.742 -4.742 5.839) 8.893 5.595 ( -5.045 5.045 5.751) 9.164 5.714 ( -13.349 13.349 1.308) 18.924 6.114 ( -4.500 4.500 3.178) 7.113 6.636 ( -8.099 8.099 0.096) 11.454 7.247 ( -2.852 2.852 -4.775) 6.250 7.542 ( 12.968 -12.968 -0.233) 18.342 7.712 ( 7.559 -7.559 2.802) 11.052 8.156 ( -2.462 2.462 3.464) 4.911 8.513 ( -3.470 3.470 12.978) 13.875 8.829 ( -3.994 3.994 33.437) 33.911 10.062 ( 8.085 -8.085 -19.939) 22.984 10.287 ( 8.073 -8.073 -22.794) 25.493 12.837 ( -9.758 9.758 -0.195) 13.802 13.556 ( 1.941 -1.941 2.912) 4.002 13.643 ( -0.449 0.449 4.593) 4.636 14.067 ( 9.039 -9.039 -6.126) 14.175======================= Grid point 20 (16/108) =======================q-point: ( 0.00 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 183Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.084 ( 4.350 4.350 0.000) 6.152 2.119 ( 4.021 4.021 0.000) 5.686 2.555 ( 3.761 3.761 0.000) 5.318 2.915 ( -4.133 -4.133 -0.000) 5.845 3.300 ( 7.856 7.856 0.000) 11.110 3.757 ( -1.761 -1.761 -0.000) 2.491 4.447 ( 2.749 2.749 0.000) 3.888 4.759 ( -6.267 -6.267 -0.000) 8.862 6.122 ( 5.793 5.793 0.000) 8.193 6.380 ( -1.582 -1.582 -0.000) 2.237 6.545 ( 6.163 6.163 0.000) 8.716 6.644 ( 3.595 3.595 0.000) 5.085 7.151 ( -9.812 -9.812 -0.000) 13.876 7.190 ( -4.543 -4.543 -0.000) 6.425 7.613 ( -1.939 -1.939 -0.000) 2.743 7.615 ( 5.367 5.367 0.000) 7.590 7.977 ( -7.925 -7.925 -0.000) 11.207 8.846 ( -16.729 -16.729 -0.000) 23.658 10.023 ( 13.270 13.270 0.000) 18.766 11.041 ( -8.831 -8.831 -0.000) 12.488 13.083 ( 9.314 9.314 0.000) 13.172 13.255 ( 5.748 5.748 0.000) 8.128 13.507 ( 0.215 0.215 0.000) 0.304 13.797 ( -7.304 -7.304 -0.000) 10.330======================= Grid point 21 (17/108) =======================q-point: ( 0.00 -0.80 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 281Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.085 ( -4.103 4.103 -1.171) 5.919 2.251 ( -0.826 0.826 4.776) 4.916 2.603 ( -2.800 2.800 -4.588) 6.060 2.673 ( -1.347 1.347 -0.881) 2.098 3.592 ( -1.182 1.182 0.533) 1.754 3.644 ( 0.359 -0.359 2.815) 2.861 4.512 ( -0.010 0.010 -4.992) 4.992 4.583 ( 1.977 -1.977 0.156) 2.800 5.846 ( -8.523 8.523 -4.450) 12.849 6.148 ( -9.075 9.075 7.404) 14.816 6.436 ( -8.356 8.356 -11.278) 16.335 6.861 ( -4.394 4.394 1.812) 6.473 7.036 ( 11.726 -11.726 -2.566) 16.780 7.110 ( 10.003 -10.003 0.221) 14.148 7.710 ( -3.096 3.096 -0.246) 4.385 8.076 ( 4.692 -4.692 6.117) 9.025 8.266 ( -1.645 1.645 16.029) 16.197 8.280 ( -3.507 3.507 24.476) 24.973 10.350 ( 1.629 -1.629 -21.209) 21.334 10.480 ( 4.003 -4.003 -16.692) 17.626 13.174 ( -6.716 6.716 -0.143) 9.499 13.364 ( -2.554 2.554 7.720) 8.523 13.625 ( 3.760 -3.760 -2.390) 5.829 13.772 ( 6.834 -6.834 1.938) 9.858======================= Grid point 25 (18/108) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.186 ( -0.574 -0.574 -0.000) 0.811 2.186 ( 0.574 0.574 0.000) 0.811 2.724 ( -4.526 -4.526 -0.000) 6.400 2.724 ( 4.526 4.526 0.000) 6.400 3.601 ( -5.889 -5.889 -0.000) 8.328 3.601 ( 5.889 5.889 0.000) 8.328 4.563 ( -3.255 -3.255 -0.000) 4.603 4.563 ( 3.255 3.255 0.000) 4.603 6.286 ( -2.696 -2.696 -0.000) 3.813 6.286 ( 2.696 2.696 0.000) 3.813 6.719 ( -0.095 -0.095 -0.000) 0.134 6.719 ( 0.095 0.095 0.000) 0.134 6.937 ( -2.416 -2.416 -0.000) 3.417 6.937 ( 2.416 2.416 0.000) 3.417 7.698 ( -5.113 -5.113 -0.000) 7.231 7.698 ( 5.113 5.113 0.000) 7.231 8.158 ( -15.962 -15.962 -0.000) 22.574 8.158 ( 15.962 15.962 0.000) 22.574 10.584 ( -12.731 -12.731 -0.000) 18.004 10.584 ( 12.731 12.731 0.000) 18.004 13.444 ( -3.148 -3.148 -0.000) 4.452 13.444 ( 3.148 3.148 0.000) 4.452 13.462 ( -8.674 -8.674 -0.000) 12.266 13.462 ( 8.674 8.674 0.000) 12.266======================= Grid point 51 (19/108) =======================q-point: ( 0.05 -0.05 -0.05)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.461 ( -21.492 0.000 -0.000) 21.492 0.495 ( -23.377 0.000 -0.000) 23.377 0.825 ( -38.136 0.000 -0.000) 38.136 2.607 ( -2.393 0.000 -0.000) 2.393 2.652 ( -6.148 0.000 -0.000) 6.148 4.031 ( 2.680 -0.000 0.000) 2.680 4.102 ( -1.409 0.000 -0.000) 1.409 4.818 ( -1.047 0.000 -0.000) 1.047 5.462 ( -4.415 0.000 -0.000) 4.415 5.600 ( -2.369 0.000 -0.000) 2.369 5.634 ( -2.532 0.000 -0.000) 2.532 5.686 ( -10.221 0.000 -0.000) 10.221 7.012 ( -0.549 0.000 -0.000) 0.549 8.339 ( 4.780 -0.000 0.000) 4.780 8.402 ( -1.233 0.000 -0.000) 1.233 9.061 ( 18.184 -0.000 0.000) 18.184 9.250 ( 2.344 -0.000 0.000) 2.344 10.416 ( 19.694 -0.000 0.000) 19.694 10.633 ( -0.113 0.000 -0.000) 0.113 11.200 ( -4.465 0.000 -0.000) 4.465 12.131 ( -3.494 0.000 -0.000) 3.494 12.479 ( -2.485 0.000 -0.000) 2.485 12.878 ( -6.534 0.000 -0.000) 6.534 14.431 ( 1.892 -0.000 0.000) 1.892======================= Grid point 52 (20/108) =======================q-point: ( 0.05 0.15 -0.05)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.599 ( 13.927 0.000 13.522) 19.412 0.687 ( 14.156 0.000 17.099) 22.198 1.187 ( 26.376 0.000 25.462) 36.661 2.585 ( 2.386 -0.000 -2.077) 3.164 2.635 ( 6.708 -0.000 -1.597) 6.895 3.969 ( -2.240 -0.000 -5.099) 5.570 4.198 ( -7.687 0.000 6.748) 10.229 4.811 ( 1.257 -0.000 -0.986) 1.598 5.309 ( 11.545 -0.000 -11.399) 16.224 5.570 ( -0.584 -0.000 -4.327) 4.367 5.597 ( 2.170 -0.000 0.138) 2.175 5.760 ( 11.481 0.000 2.930) 11.849 7.041 ( 0.555 0.000 2.585) 2.644 8.325 ( -3.531 -0.000 -2.337) 4.234 8.393 ( 1.181 -0.000 -0.800) 1.426 8.784 ( 68.010 -0.000 -88.168) 111.350 9.003 ( -0.990 -0.000 -13.750) 13.785 9.148 ( -1.820 -0.000 -9.050) 9.231 10.480 ( -18.946 0.000 4.928) 19.577 10.696 ( -0.234 0.000 5.333) 5.338 11.436 ( 20.474 0.000 3.138) 20.713 12.958 ( 5.517 0.000 7.378) 9.213 14.344 ( -3.166 -0.000 -6.615) 7.334 14.659 ( -48.038 0.000 46.746) 67.029======================= Grid point 53 (21/108) =======================q-point: ( 0.05 0.35 -0.05)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.470 ( 15.934 0.000 5.125) 16.738 1.521 ( 10.218 0.000 9.330) 13.837 2.333 ( 10.857 0.000 5.658) 12.243 2.656 ( 2.869 -0.000 -2.991) 4.145 3.090 ( 10.931 0.000 6.199) 12.567 3.736 ( -3.153 -0.000 -7.878) 8.486 4.264 ( 5.269 0.000 2.453) 5.812 4.873 ( 2.736 -0.000 -1.650) 3.195 5.182 ( -6.417 -0.000 -6.469) 9.112 5.740 ( 2.918 0.000 1.461) 3.263 5.868 ( 19.187 -0.000 -8.666) 21.053 6.377 ( 12.967 -0.000 -0.913) 13.000 7.155 ( 1.484 0.000 3.223) 3.549 7.872 ( -17.661 -0.000 -6.037) 18.665 7.997 ( -10.100 0.000 0.193) 10.102 8.419 ( 0.594 -0.000 -2.198) 2.276 8.860 ( -0.911 -0.000 -7.982) 8.034 9.114 ( 16.354 -0.000 -48.431) 51.117 9.673 ( -25.371 0.000 22.663) 34.019 10.780 ( -1.189 0.000 4.442) 4.599 12.370 ( 18.203 0.000 2.092) 18.323 13.361 ( 4.289 0.000 7.383) 8.539 13.928 ( -8.811 -0.000 -4.751) 10.011 14.220 ( -13.281 0.000 13.246) 18.757======================= Grid point 54 (22/108) =======================q-point: ( 0.05 -0.45 -0.05)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.791 ( -2.092 -0.000 -1.818) 2.771 1.906 ( -1.810 0.000 1.266) 2.209 2.590 ( -0.511 0.000 0.024) 0.512 2.704 ( 0.805 0.000 0.939) 1.237 3.296 ( -0.272 -0.000 -12.150) 12.153 3.642 ( 0.987 0.000 11.551) 11.593 4.513 ( -2.785 -0.000 -0.963) 2.947 4.896 ( 3.610 0.000 2.412) 4.341 4.924 ( 0.796 -0.000 -1.315) 1.538 5.829 ( -0.966 0.000 1.957) 2.183 6.454 ( 8.095 -0.000 -1.154) 8.177 6.564 ( -4.487 0.000 2.877) 5.330 7.213 ( -0.923 -0.000 -0.815) 1.231 7.367 ( 3.634 -0.000 -8.460) 9.207 7.750 ( -3.428 0.000 6.273) 7.149 8.401 ( 0.935 0.000 1.272) 1.579 8.744 ( 16.342 -0.000 -37.077) 40.519 8.808 ( 2.143 -0.000 -1.053) 2.387 9.662 ( -11.595 0.000 45.008) 46.478 10.775 ( -1.256 0.000 0.048) 1.256 12.864 ( -0.377 -0.000 -0.065) 0.383 13.428 ( -0.100 -0.000 -7.079) 7.079 13.620 ( 0.437 -0.000 -6.909) 6.923 14.035 ( -2.497 0.000 5.795) 6.310======================= Grid point 55 (23/108) =======================q-point: ( 0.05 -0.25 -0.05)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.331 ( -13.691 -0.000 -7.449) 15.586 1.405 ( -18.635 -0.000 -1.291) 18.680 2.204 ( -18.228 -0.000 -5.542) 19.052 2.712 ( -2.551 0.000 2.011) 3.248 2.962 ( -5.960 -0.000 -4.847) 7.682 3.889 ( 1.169 0.000 5.553) 5.675 4.256 ( -5.857 0.000 0.941) 5.932 4.883 ( -1.547 -0.000 -0.346) 1.585 5.290 ( 7.058 0.000 3.470) 7.865 5.744 ( -4.168 0.000 1.172) 4.329 6.051 ( -17.710 0.000 8.123) 19.485 6.362 ( -14.412 -0.000 -2.369) 14.606 7.091 ( -1.894 -0.000 -2.445) 3.093 7.921 ( 21.407 -0.000 0.905) 21.426 8.011 ( 15.458 -0.000 -0.551) 15.467 8.459 ( -1.244 0.000 1.407) 1.878 9.004 ( 4.829 0.000 5.110) 7.030 9.302 ( 32.015 -0.000 -11.380) 33.978 10.336 ( -12.439 0.000 62.715) 63.936 10.695 ( -0.628 -0.000 -3.135) 3.197 12.344 ( -18.438 0.000 -0.202) 18.439 13.244 ( -6.229 -0.000 -4.174) 7.498 13.441 ( 14.063 -0.000 -40.322) 42.705 14.235 ( 3.622 0.000 5.540) 6.619======================= Grid point 57 (24/108) =======================q-point: ( 0.05 0.15 0.05)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.050 ( 18.037 8.153 1.561) 19.855 1.175 ( 14.718 11.362 8.313) 20.367 1.820 ( 20.806 6.974 12.640) 25.324 2.707 ( 3.950 5.320 0.139) 6.627 2.833 ( 7.708 2.602 -0.647) 8.161 3.881 ( -1.710 -3.006 -3.582) 4.979 4.157 ( 2.660 -0.113 0.046) 2.663 5.052 ( -0.844 16.468 -2.291) 16.648 5.383 ( -2.357 -1.609 -4.464) 5.299 5.637 ( 14.849 -3.041 -6.781) 16.605 5.780 ( 3.694 8.252 0.378) 9.049 6.031 ( 15.872 0.193 2.630) 16.089 7.065 ( 0.946 0.438 1.835) 2.111 8.154 ( -8.691 -3.560 -0.144) 9.393 8.407 ( -5.078 -1.307 -3.143) 6.113 8.506 ( -17.706 0.082 -4.409) 18.246 8.916 ( -3.040 -15.176 -7.667) 17.272 9.951 ( -23.062 2.578 0.791) 23.220 10.110 ( 16.094 10.881 -64.255) 67.127 10.512 ( 0.536 -15.894 3.415) 16.265 12.037 ( 19.688 10.904 -0.701) 22.516 13.145 ( 6.743 4.214 4.717) 9.246 13.754 ( -20.599 -8.839 49.896) 54.699 14.274 ( -3.092 -2.845 -6.367) 7.628======================= Grid point 58 (25/108) =======================q-point: ( 0.05 0.35 0.05)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.717 ( 8.801 2.474 3.246) 9.701 1.815 ( 7.634 4.304 3.204) 9.331 2.479 ( 7.363 -2.514 1.383) 7.902 2.756 ( -0.314 3.920 -3.166) 5.049 3.277 ( 4.746 2.374 9.739) 11.091 3.686 ( -2.066 1.139 -8.193) 8.526 4.373 ( 6.355 -2.059 2.125) 7.011 4.943 ( -4.659 -0.555 -4.070) 6.211 5.084 ( -2.546 7.809 -2.898) 8.709 5.871 ( 1.607 6.827 -0.296) 7.020 6.253 ( 17.388 -0.245 -6.643) 18.615 6.589 ( 3.772 1.772 -0.171) 4.171 7.191 ( 2.414 0.447 2.415) 3.444 7.553 ( -11.958 0.435 0.665) 11.985 7.774 ( -7.564 -2.698 2.611) 8.444 8.367 ( -2.291 -4.689 -6.274) 8.161 8.731 ( 0.137 -7.057 -3.383) 7.827 9.192 ( -20.270 3.271 28.635) 35.235 9.520 ( 9.702 7.611 -44.208) 45.896 10.622 ( 0.278 -13.059 2.960) 13.394 12.756 ( 12.511 4.733 0.631) 13.391 13.450 ( 1.269 1.415 4.200) 4.610 13.704 ( -8.762 -0.609 10.018) 13.323 14.020 ( -3.402 -3.123 -2.045) 5.051======================= Grid point 61 (26/108) =======================q-point: ( 0.05 -0.05 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.063 ( 14.166 15.211 0.000) 20.786 1.073 ( 9.396 18.946 0.000) 21.147 1.656 ( 8.830 27.424 0.000) 28.810 2.702 ( 2.805 3.624 0.000) 4.583 2.845 ( 4.121 6.022 0.000) 7.297 3.920 ( -3.761 -1.772 -0.000) 4.158 4.161 ( 0.380 3.790 0.000) 3.809 5.075 ( 17.990 -1.298 0.000) 18.037 5.431 ( -1.450 -4.016 -0.000) 4.270 5.738 ( -6.630 17.403 0.000) 18.624 5.760 ( 8.085 3.742 0.000) 8.909 5.993 ( 2.423 15.210 0.000) 15.402 7.044 ( 1.044 1.014 0.000) 1.455 8.155 ( -3.621 -9.249 -0.000) 9.933 8.440 ( 0.461 1.877 0.000) 1.933 8.548 ( -2.162 -26.660 -0.000) 26.747 9.000 ( -15.931 -4.478 -0.000) 16.549 9.866 ( -0.700 -29.249 -0.000) 29.257 10.466 ( -15.472 0.414 -0.000) 15.478 11.321 ( 2.737 2.321 0.000) 3.589 12.274 ( 3.621 6.390 0.000) 7.345 12.601 ( 4.084 4.901 0.000) 6.379 13.095 ( 4.769 7.697 0.000) 9.054 14.346 ( -2.616 -3.463 -0.000) 4.340======================= Grid point 62 (27/108) =======================q-point: ( 0.05 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.582 ( 12.983 10.467 -1.029) 16.709 1.675 ( 10.533 10.154 4.576) 15.329 2.237 ( 10.783 2.163 0.403) 11.005 2.926 ( 1.357 6.288 -0.761) 6.478 3.016 ( 6.038 2.867 6.419) 9.267 3.809 ( -0.582 -1.582 -2.079) 2.676 4.243 ( 4.370 0.749 -1.943) 4.841 5.134 ( -6.937 -3.808 -3.491) 8.649 5.471 ( -1.320 17.818 -3.334) 18.175 6.016 ( 20.103 0.802 -8.223) 21.735 6.037 ( 2.050 10.096 -0.113) 10.303 6.390 ( 14.225 2.247 3.140) 14.740 7.096 ( 1.689 0.446 0.985) 2.006 7.805 ( -12.853 -9.104 -0.273) 15.753 7.936 ( -22.277 0.038 -0.501) 22.283 8.342 ( -2.345 -16.385 -3.344) 16.887 8.616 ( 0.026 -3.774 5.905) 7.008 9.414 ( -27.313 5.812 7.981) 29.043 10.099 ( 3.201 -24.024 3.223) 24.449 10.572 ( 6.668 6.709 -52.433) 53.279 12.611 ( 13.791 10.422 1.077) 17.320 13.335 ( -4.736 0.024 22.687) 23.176 13.380 ( 1.915 0.854 13.887) 14.044 14.122 ( -3.989 -4.648 -5.656) 8.337======================= Grid point 63 (28/108) =======================q-point: ( 0.05 0.35 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.928 ( -0.986 6.244 1.276) 6.449 1.983 ( 3.534 4.806 -1.559) 6.166 2.560 ( 2.555 -1.273 0.890) 2.990 2.742 ( -3.958 0.251 -2.266) 4.568 3.420 ( 1.845 5.009 8.390) 9.944 3.692 ( -0.919 1.851 -5.533) 5.906 4.420 ( 2.671 -2.842 -0.663) 3.956 4.768 ( -3.257 -3.823 -1.607) 5.273 5.296 ( -1.524 13.563 -2.142) 13.816 6.047 ( -0.733 8.617 0.501) 8.662 6.489 ( -9.911 1.360 0.626) 10.023 6.597 ( 7.964 0.325 -3.959) 8.900 7.258 ( 0.268 0.775 1.720) 1.905 7.403 ( -1.524 -2.818 1.888) 3.719 7.632 ( 3.546 -5.114 4.552) 7.710 8.153 ( -3.133 -6.387 -2.508) 7.543 8.648 ( -4.041 2.745 0.727) 4.939 8.971 ( -8.955 4.160 35.122) 36.484 9.819 ( 6.333 3.788 -40.412) 41.080 10.316 ( 3.749 -17.950 -2.584) 18.518 13.020 ( -0.379 6.485 0.115) 6.497 13.436 ( -0.208 0.131 7.235) 7.239 13.638 ( 0.390 0.141 4.847) 4.865 13.925 ( 2.095 -4.759 -5.203) 7.355======================= Grid point 64 (29/108) =======================q-point: ( 0.05 -0.45 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.583 ( -12.472 8.299 -1.610) 15.067 1.800 ( -8.600 9.186 -6.787) 14.296 2.270 ( -6.855 -0.403 -2.698) 7.378 2.834 ( -0.662 2.998 6.233) 6.948 3.213 ( -8.821 6.301 -8.979) 14.076 3.750 ( 1.213 0.842 3.218) 3.541 4.230 ( -3.635 -0.469 -1.924) 4.140 5.027 ( 6.220 -3.618 6.316) 9.574 5.374 ( 0.816 16.862 5.249) 17.679 5.829 ( -19.635 -1.160 8.562) 21.452 6.031 ( -1.520 8.888 0.642) 9.040 6.448 ( -13.320 4.774 -2.182) 14.316 7.133 ( -2.569 0.198 -2.464) 3.565 7.783 ( 14.578 -8.709 1.927) 17.091 7.930 ( 13.242 -2.736 0.194) 13.523 8.259 ( 0.583 -9.258 5.474) 10.771 8.623 ( -3.828 2.195 4.820) 6.535 9.496 ( -9.459 10.097 44.225) 46.338 9.726 ( 23.521 1.511 -19.633) 30.676 10.239 ( -0.450 -21.960 -9.871) 24.081 12.621 ( -13.881 10.046 -0.436) 17.140 13.441 ( -3.097 2.627 -5.209) 6.606 13.886 ( 9.118 -1.937 0.214) 9.324 14.011 ( 6.698 -8.421 -9.499) 14.353======================= Grid point 66 (30/108) =======================q-point: ( 0.05 -0.05 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.609 ( 12.505 9.958 0.000) 15.985 1.612 ( 8.922 13.427 0.000) 16.120 2.239 ( 4.766 14.390 0.000) 15.159 2.873 ( 5.381 4.706 0.000) 7.148 2.997 ( 2.628 0.651 0.000) 2.708 3.832 ( -2.528 -0.346 -0.000) 2.552 4.270 ( 1.303 4.691 0.000) 4.869 5.172 ( -3.726 -7.087 -0.000) 8.007 5.507 ( 18.072 -1.466 0.000) 18.131 6.037 ( 10.958 2.362 0.000) 11.209 6.126 ( 1.950 22.642 0.000) 22.726 6.340 ( 0.823 12.935 0.000) 12.961 7.087 ( 0.806 1.454 0.000) 1.662 7.805 ( -7.358 -13.019 -0.000) 14.954 7.945 ( -1.279 -25.662 -0.000) 25.694 8.435 ( -3.423 -2.914 -0.000) 4.496 8.463 ( -23.942 -5.274 -0.000) 24.516 9.346 ( 8.695 -23.995 -0.000) 25.522 10.069 ( -23.906 3.654 -0.000) 24.183 11.351 ( -0.248 -2.631 -0.000) 2.642 12.539 ( 6.831 8.227 0.000) 10.693 12.837 ( 6.841 6.135 0.000) 9.189 13.341 ( 4.321 5.912 0.000) 7.322 14.182 ( -4.905 -4.543 -0.000) 6.685======================= Grid point 67 (31/108) =======================q-point: ( 0.05 0.15 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.988 ( 7.343 6.477 0.644) 9.813 2.015 ( 4.012 8.789 2.620) 10.010 2.436 ( 6.718 0.849 -3.908) 7.818 2.929 ( -4.441 -0.785 -3.441) 5.673 3.253 ( 5.681 6.515 9.375) 12.752 3.777 ( -0.422 -1.067 -1.092) 1.584 4.356 ( 4.004 1.437 -3.240) 5.347 4.861 ( -7.465 -6.145 -2.856) 10.082 5.813 ( -4.127 17.947 -4.806) 19.032 6.222 ( 0.787 4.818 -2.179) 5.346 6.409 ( 14.193 1.418 -8.077) 16.392 6.654 ( 5.590 0.869 1.502) 5.853 7.195 ( 3.061 1.927 1.772) 4.028 7.299 ( -11.583 -11.742 -2.282) 16.651 7.580 ( -9.850 1.297 3.232) 10.447 7.956 ( -0.986 -12.511 6.958) 14.350 8.453 ( -6.596 -6.080 22.996) 24.683 9.079 ( -21.056 2.823 2.059) 21.344 9.845 ( 13.523 -10.047 -4.205) 17.364 10.705 ( -0.738 0.026 -37.982) 37.990 13.054 ( 9.432 8.837 2.912) 13.249 13.236 ( -2.963 2.688 17.542) 17.993 13.506 ( 3.460 0.256 0.908) 3.586 13.921 ( -3.864 -6.505 -3.261) 8.239======================= Grid point 68 (32/108) =======================q-point: ( 0.05 -0.65 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.958 ( -6.709 6.846 0.275) 9.589 2.180 ( 0.021 7.943 -3.038) 8.504 2.474 ( -6.477 -0.523 -4.144) 7.707 2.702 ( 0.469 -0.713 4.418) 4.500 3.534 ( -1.289 4.444 0.830) 4.701 3.711 ( 0.105 0.564 0.895) 1.064 4.377 ( -1.721 -0.641 -6.204) 6.471 4.697 ( 3.873 -4.524 3.359) 6.837 5.588 ( 0.945 14.354 1.562) 14.470 6.110 ( -18.391 2.882 4.069) 19.055 6.201 ( -5.111 5.663 0.125) 7.629 6.753 ( -0.851 4.270 -2.083) 4.827 7.246 ( 6.866 -6.718 -0.125) 9.607 7.299 ( 4.512 -9.436 -1.408) 10.554 7.628 ( 0.680 -1.715 -0.693) 1.971 8.137 ( 3.712 2.227 3.549) 5.597 8.620 ( -6.735 4.280 12.752) 15.043 8.919 ( -4.662 3.545 37.242) 37.700 9.913 ( 5.291 -5.511 -26.540) 27.618 10.135 ( 7.194 -9.640 -21.487) 24.624 13.036 ( -8.954 7.632 1.005) 11.809 13.499 ( 3.469 -0.439 4.532) 5.724 13.646 ( 0.378 -0.066 2.998) 3.023 13.897 ( 6.577 -7.122 -5.408) 11.101======================= Grid point 71 (33/108) =======================q-point: ( 0.05 -0.05 0.35)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.978 ( 5.588 6.978 0.000) 8.940 1.985 ( 8.583 4.733 0.000) 9.801 2.498 ( 1.493 6.097 0.000) 6.277 2.965 ( -0.686 -4.936 -0.000) 4.983 3.135 ( 7.746 6.983 0.000) 10.429 3.790 ( -1.632 -0.218 -0.000) 1.646 4.397 ( 1.896 3.954 0.000) 4.385 4.893 ( -6.271 -7.722 -0.000) 9.948 5.864 ( 17.053 -1.735 0.000) 17.141 6.245 ( 9.437 -4.689 0.000) 10.538 6.557 ( -2.176 10.938 0.000) 11.152 6.608 ( 1.503 15.084 0.000) 15.159 7.174 ( 3.142 2.159 0.000) 3.812 7.340 ( -8.494 -14.147 -0.000) 16.502 7.517 ( 3.079 -12.481 -0.000) 12.855 7.889 ( -20.265 -1.958 -0.000) 20.359 8.157 ( -8.567 -7.774 -0.000) 11.569 9.065 ( -0.747 -21.038 -0.000) 21.051 9.901 ( -5.213 15.903 0.000) 16.736 11.190 ( -5.316 -7.240 -0.000) 8.982 12.884 ( 9.259 8.154 0.000) 12.338 13.111 ( 7.579 4.829 0.000) 8.987 13.499 ( 0.864 3.790 0.000) 3.888 13.955 ( -7.400 -4.846 -0.000) 8.845======================= Grid point 72 (34/108) =======================q-point: ( 0.05 0.15 0.35)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.145 ( -1.237 4.544 1.142) 4.846 2.222 ( 2.997 2.289 3.803) 5.356 2.587 ( 3.644 3.769 -3.743) 6.442 2.768 ( -6.141 -2.740 -2.939) 7.339 3.508 ( 5.595 6.077 4.182) 9.259 3.706 ( -2.965 -3.283 0.211) 4.428 4.467 ( 3.343 2.004 -3.505) 5.242 4.616 ( -4.266 -4.804 -2.304) 6.826 6.011 ( -7.861 13.313 -5.858) 16.534 6.294 ( -2.418 4.206 3.642) 6.067 6.606 ( -4.459 -0.621 -8.508) 9.625 6.732 ( 9.017 3.912 -3.569) 10.457 6.931 ( 3.366 -11.677 -1.045) 12.197 7.042 ( -6.112 -8.605 -0.459) 10.564 7.753 ( 1.432 6.077 1.073) 6.335 7.879 ( 8.016 2.910 11.827) 14.581 8.246 ( -0.865 -1.829 28.676) 28.747 8.570 ( -16.609 -9.913 11.140) 22.321 10.159 ( 13.004 7.130 -15.844) 21.702 10.547 ( -6.203 -7.635 -25.007) 26.872 13.285 ( -3.183 6.744 2.038) 7.731 13.367 ( 3.125 7.067 5.635) 9.563 13.533 ( 4.093 -3.787 -0.094) 5.577 13.705 ( -1.090 -8.388 1.120) 8.533======================= Grid point 75 (35/108) =======================q-point: ( 0.05 -0.25 0.35)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.639 ( 5.781 9.109 -3.547) 11.357 1.779 ( 3.110 11.956 -0.458) 12.363 2.472 ( -1.533 9.135 0.783) 9.296 2.811 ( 5.174 -0.357 1.632) 5.437 3.056 ( 1.793 2.041 -9.245) 9.636 3.848 ( -2.289 0.109 5.760) 6.199 4.365 ( -1.293 5.622 0.837) 5.829 4.998 ( 4.608 -4.085 1.211) 6.276 5.150 ( 5.674 -4.842 2.762) 7.954 5.893 ( 6.038 2.459 1.382) 6.664 6.408 ( 0.250 15.686 7.425) 17.356 6.590 ( 1.235 4.875 -0.399) 5.045 7.139 ( 0.302 2.695 -2.102) 3.431 7.474 ( 1.525 -18.432 -3.941) 18.910 7.719 ( -5.984 -8.256 -4.529) 11.157 8.465 ( -1.788 -1.519 0.249) 2.360 8.719 ( 3.904 -26.147 -10.311) 28.377 8.765 ( -9.413 -4.068 -0.089) 10.255 10.542 ( -5.638 3.471 24.548) 25.425 10.602 ( -3.787 4.413 23.045) 23.767 12.735 ( 5.050 12.845 -1.969) 13.942 13.173 ( 0.503 -8.482 -27.216) 28.511 13.440 ( 1.980 6.588 -3.467) 7.704 14.135 ( -2.999 -2.588 4.888) 6.292======================= Grid point 76 (36/108) =======================q-point: ( 0.05 -0.05 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.150 ( 2.626 1.735 0.000) 3.147 2.161 ( 3.258 0.376 0.000) 3.280 2.632 ( 3.599 3.100 0.000) 4.750 2.800 ( -2.479 -6.472 -0.000) 6.931 3.459 ( 7.678 7.287 0.000) 10.586 3.705 ( -4.098 -3.545 -0.000) 5.419 4.509 ( 1.971 3.119 0.000) 3.690 4.644 ( -4.453 -4.526 -0.000) 6.350 6.101 ( 13.279 -5.439 0.000) 14.350 6.229 ( 5.598 -10.173 -0.000) 11.612 6.766 ( -0.016 11.331 0.000) 11.331 6.774 ( -1.945 5.752 0.000) 6.072 6.941 ( -5.029 -8.749 -0.000) 10.091 7.033 ( -7.306 -6.220 -0.000) 9.595 7.667 ( -2.900 5.635 0.000) 6.338 7.826 ( 15.296 12.635 0.000) 19.840 7.848 ( -8.455 -4.249 -0.000) 9.462 8.470 ( -13.266 -18.314 -0.000) 22.614 10.335 ( 10.002 15.204 0.000) 18.199 10.834 ( -10.677 -10.550 -0.000) 15.010 13.231 ( 10.708 3.489 0.000) 11.262 13.318 ( 6.760 -0.760 0.000) 6.803 13.544 ( -3.748 4.593 0.000) 5.928 13.684 ( -10.333 -2.394 -0.000) 10.607======================= Grid point 80 (37/108) =======================q-point: ( 0.05 -0.25 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.902 ( 6.730 1.869 -0.984) 7.053 2.014 ( 3.992 4.991 1.003) 6.469 2.564 ( -1.192 2.778 1.670) 3.454 2.796 ( 1.025 -6.984 1.949) 7.323 3.211 ( 7.374 3.981 -9.284) 12.507 3.801 ( -2.011 -0.745 3.792) 4.356 4.446 ( -0.839 4.500 1.548) 4.832 4.815 ( -3.981 -6.734 2.072) 8.093 5.367 ( 15.872 -3.372 3.633) 16.628 6.030 ( 5.799 -2.273 -0.873) 6.289 6.514 ( 2.945 -12.497 3.180) 13.227 6.696 ( 1.836 4.395 3.748) 6.061 7.188 ( 0.675 -0.207 -3.335) 3.409 7.356 ( 3.342 0.927 -1.584) 3.813 7.482 ( -7.574 5.017 -8.976) 12.772 8.217 ( -15.113 -4.748 2.545) 16.045 8.338 ( 2.243 -11.226 -20.647) 23.609 8.650 ( 2.915 -7.201 -0.656) 7.797 10.351 ( -14.194 7.702 4.263) 16.702 10.689 ( 0.348 0.294 33.719) 33.722 13.013 ( 6.138 -2.606 -1.174) 6.770 13.121 ( 3.785 3.654 -17.836) 18.595 13.603 ( 0.402 5.931 0.393) 5.958 14.017 ( -5.824 0.541 2.700) 6.442======================= Grid point 84 (38/108) =======================q-point: ( 0.05 0.55 -0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.782 ( 0.722 -5.826 2.865) 6.532 1.896 ( 4.646 -3.688 3.962) 7.133 2.519 ( -1.658 -6.096 1.990) 6.624 2.692 ( 1.476 -1.419 -2.440) 3.186 3.321 ( 3.936 -2.181 -7.537) 8.778 3.641 ( 1.592 -0.482 6.018) 6.243 4.456 ( -1.891 -4.277 4.974) 6.827 4.842 ( -2.442 2.740 -4.639) 5.915 5.035 ( 9.118 -0.447 -1.628) 9.273 5.888 ( 4.786 -0.946 1.719) 5.173 6.134 ( 0.292 -19.379 -4.339) 19.861 6.579 ( 2.955 -6.939 -1.350) 7.662 7.229 ( 0.809 -0.702 0.985) 1.455 7.462 ( 1.675 9.697 -6.703) 11.907 7.874 ( -1.953 8.077 4.811) 9.602 8.227 ( -8.101 -3.534 -8.837) 12.498 8.547 ( 0.621 -5.827 -17.983) 18.914 8.756 ( 2.415 -3.738 -15.605) 16.227 9.944 ( 1.847 11.847 36.195) 38.129 10.695 ( -10.820 3.011 3.719) 11.831 12.768 ( 4.086 -11.399 0.576) 12.123 13.500 ( 0.242 4.995 -6.684) 8.347 13.624 ( 0.756 -0.526 -3.057) 3.192 14.134 ( -3.345 9.694 6.020) 11.892======================= Grid point 85 (39/108) =======================q-point: ( 0.05 0.75 -0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.987 ( 4.989 -3.769 3.029) 6.948 2.183 ( 5.153 0.453 -2.925) 5.943 2.553 ( 1.124 -2.959 3.267) 4.549 2.662 ( 0.482 -4.848 0.031) 4.872 3.471 ( 7.751 4.070 -3.624) 9.475 3.705 ( -2.888 -3.940 0.136) 4.887 4.506 ( -0.104 1.633 4.496) 4.785 4.650 ( -3.542 -0.482 -0.983) 3.707 5.615 ( 13.750 -2.972 3.500) 14.496 5.999 ( 4.511 -11.564 -5.655) 13.640 6.285 ( 6.258 -12.971 7.973) 16.461 6.734 ( 6.601 -7.247 -5.235) 11.113 7.248 ( -6.380 10.930 0.403) 12.662 7.329 ( -9.624 7.257 1.577) 12.156 7.656 ( 2.283 -0.007 2.047) 3.067 7.999 ( 2.266 6.579 -7.458) 10.200 8.240 ( 0.897 -2.868 -24.266) 24.452 8.410 ( -7.377 -10.553 -6.831) 14.576 10.360 ( -3.147 8.790 14.887) 17.572 10.615 ( -5.859 -0.391 19.707) 20.563 13.026 ( 7.195 -6.856 0.401) 9.947 13.292 ( 3.849 1.138 -11.270) 11.963 13.689 ( -2.361 4.236 4.462) 6.590 13.935 ( -7.935 5.764 -1.322) 9.896======================= Grid point 89 (40/108) =======================q-point: ( 0.05 0.55 -0.35)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.661 ( 5.046 -9.038 5.553) 11.746 1.942 ( 8.250 -6.249 5.890) 11.908 2.346 ( -0.396 -5.712 4.127) 7.058 2.689 ( 1.285 -1.656 -6.833) 7.147 3.338 ( 6.720 -6.731 2.465) 9.825 3.682 ( 2.027 -0.228 -2.872) 3.523 4.349 ( -0.724 -2.189 8.538) 8.844 4.877 ( -2.814 4.563 -7.375) 9.118 5.277 ( 16.000 -0.831 -3.218) 16.341 5.672 ( -0.558 -20.571 -5.713) 21.357 6.006 ( 5.796 -2.123 -1.486) 6.348 6.468 ( 7.115 -11.664 -0.918) 13.693 7.200 ( 1.157 -3.260 3.796) 5.136 7.723 ( -3.841 14.717 -3.495) 15.607 7.919 ( -9.785 7.482 -1.334) 12.390 8.088 ( 1.603 -3.570 -9.880) 10.627 8.464 ( 0.993 -2.903 -9.204) 9.702 8.748 ( 3.885 -4.043 -24.913) 25.536 10.188 ( -3.340 12.079 22.148) 25.448 10.509 ( -12.853 4.739 14.112) 19.668 12.642 ( 8.613 -12.227 1.775) 15.061 13.579 ( -0.282 1.889 3.329) 3.837 13.633 ( 0.330 0.433 -10.615) 10.629 14.250 ( -8.066 11.601 5.559) 15.183======================= Grid point 93 (41/108) =======================q-point: ( 0.05 0.35 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.170 ( 3.863 -12.963 9.424) 16.486 1.394 ( 8.407 -11.164 11.318) 17.984 2.088 ( 2.008 -10.724 10.911) 15.430 2.676 ( 7.077 -3.167 -3.505) 8.509 2.860 ( 3.474 -13.032 3.825) 14.019 3.775 ( -0.898 1.241 -6.098) 6.288 4.193 ( -1.077 -0.210 4.087) 4.232 4.971 ( 12.993 -0.510 -5.286) 14.036 5.246 ( -1.379 -1.587 -8.135) 8.402 5.474 ( -1.704 -12.912 -8.244) 15.414 5.800 ( 9.749 -1.721 1.826) 10.066 6.075 ( 0.087 -15.359 1.238) 15.409 7.115 ( -0.874 -0.881 2.678) 2.952 8.137 ( -1.273 5.067 -3.997) 6.578 8.226 ( 0.709 11.699 -15.480) 19.416 8.382 ( -1.116 -1.276 -5.247) 5.514 8.662 ( -8.430 -1.955 -15.648) 17.881 8.978 ( 10.784 -12.803 -27.408) 32.116 10.209 ( 0.940 23.559 13.534) 27.186 10.641 ( -15.034 0.534 8.005) 17.041 12.075 ( 9.768 -17.913 3.513) 20.704 13.299 ( 2.714 -4.183 9.842) 11.033 14.038 ( -1.324 3.692 -13.294) 13.860 14.497 ( -9.981 19.409 19.128) 29.021======================= Grid point 101 (42/108) =======================q-point: ( 0.10 -0.10 -0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 183Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.886 ( -18.977 0.000 -0.000) 18.977 0.968 ( -21.782 0.000 -0.000) 21.782 1.564 ( -32.039 0.000 -0.000) 32.039 2.671 ( -3.346 0.000 -0.000) 3.346 2.798 ( -6.866 0.000 -0.000) 6.866 3.975 ( 2.169 -0.000 0.000) 2.169 4.160 ( -4.234 0.000 -0.000) 4.234 4.847 ( -1.555 0.000 -0.000) 1.555 5.452 ( 4.375 -0.000 0.000) 4.375 5.669 ( -4.036 0.000 -0.000) 4.036 5.828 ( -14.398 0.000 -0.000) 14.398 5.969 ( -15.943 0.000 -0.000) 15.943 7.030 ( -1.220 0.000 -0.000) 1.220 8.191 ( 9.321 -0.000 0.000) 9.321 8.436 ( -1.907 0.000 -0.000) 1.907 8.568 ( 27.504 -0.000 0.000) 27.504 9.178 ( 4.579 -0.000 0.000) 4.579 9.871 ( 31.003 -0.000 0.000) 31.003 10.639 ( -0.549 0.000 -0.000) 0.549 11.286 ( -2.967 0.000 -0.000) 2.967 12.235 ( -6.331 0.000 -0.000) 6.331 12.555 ( -4.664 0.000 -0.000) 4.664 13.041 ( -8.372 0.000 -0.000) 8.372 14.375 ( 3.344 -0.000 0.000) 3.344======================= Grid point 102 (43/108) =======================q-point: ( 0.10 0.10 -0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 93Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.513 ( -0.000 0.000 23.244) 23.244 0.513 ( -0.000 0.000 23.244) 23.244 0.807 ( -0.000 0.000 36.996) 36.996 2.558 ( 0.000 -0.000 -2.074) 2.074 2.558 ( 0.000 -0.000 -2.074) 2.074 4.005 ( 0.000 -0.000 -5.410) 5.410 4.749 ( 0.000 -0.000 -3.518) 3.518 4.797 ( 0.000 -0.000 -1.194) 1.194 4.797 ( 0.000 -0.000 -1.194) 1.194 5.574 ( -0.000 0.000 0.334) 0.334 5.574 ( -0.000 0.000 0.334) 0.334 5.586 ( 0.000 -0.000 -3.892) 3.892 7.035 ( -0.000 0.000 2.580) 2.580 7.035 ( -0.000 0.000 2.580) 2.580 8.380 ( 0.000 -0.000 -0.753) 0.753 8.380 ( 0.000 -0.000 -0.753) 0.753 9.167 ( 0.000 -0.000 -9.503) 9.503 9.167 ( 0.000 -0.000 -9.503) 9.503 10.698 ( -0.000 0.000 5.620) 5.620 10.698 ( -0.000 0.000 5.620) 5.620 11.189 ( -0.000 0.000 4.411) 4.411 12.894 ( -0.000 0.000 8.468) 8.468 14.369 ( 0.000 -0.000 -7.625) 7.625 15.479 ( 0.000 -0.000 -2.910) 2.910======================= Grid point 103 (44/108) =======================q-point: ( 0.10 0.30 -0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 281Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.147 ( 13.529 0.000 10.932) 17.394 1.288 ( 11.532 0.000 13.302) 17.605 2.068 ( 14.470 0.000 14.187) 20.265 2.587 ( 3.474 -0.000 -3.415) 4.871 2.828 ( 13.127 0.000 1.990) 13.277 3.790 ( -1.818 -0.000 -7.701) 7.912 4.210 ( -1.019 0.000 4.371) 4.488 4.813 ( 2.880 -0.000 -2.910) 4.094 5.265 ( 1.011 -0.000 -8.497) 8.557 5.505 ( 12.668 -0.000 -9.649) 15.924 5.679 ( 2.737 0.000 2.767) 3.892 6.083 ( 14.416 -0.000 0.290) 14.419 7.128 ( 1.080 0.000 3.607) 3.766 8.124 ( -0.978 -0.000 -16.611) 16.640 8.225 ( -9.017 -0.000 -9.634) 13.195 8.397 ( 1.363 -0.000 -1.642) 2.134 8.736 ( 14.350 -0.000 -29.269) 32.598 8.881 ( -1.030 -0.000 -11.477) 11.523 10.197 ( -23.829 0.000 14.359) 27.821 10.808 ( -1.351 0.000 5.946) 6.097 11.963 ( 20.247 0.000 4.553) 20.752 13.268 ( 4.362 0.000 10.817) 11.663 14.052 ( -3.886 -0.000 -13.427) 13.978 14.610 ( -22.839 0.000 17.394) 28.708======================= Grid point 104 (45/108) =======================q-point: ( 0.10 0.50 -0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 281Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.786 ( 2.526 0.000 2.174) 3.333 1.838 ( 7.815 0.000 4.978) 9.266 2.544 ( 4.488 0.000 0.969) 4.591 2.667 ( 2.626 -0.000 -0.618) 2.698 3.278 ( 2.405 -0.000 -9.705) 9.999 3.624 ( 0.792 0.000 7.775) 7.816 4.477 ( 4.939 0.000 4.595) 6.746 4.885 ( 2.871 -0.000 -2.698) 3.940 4.919 ( -4.686 -0.000 -4.304) 6.362 5.834 ( 0.403 0.000 3.680) 3.702 6.130 ( 19.540 -0.000 -4.975) 20.164 6.547 ( 7.374 -0.000 -1.971) 7.633 7.223 ( -0.028 0.000 0.921) 0.922 7.437 ( -9.629 -0.000 -8.199) 12.647 7.883 ( -7.547 0.000 6.728) 10.110 8.385 ( 0.610 -0.000 -0.560) 0.828 8.469 ( 10.129 -0.000 -37.390) 38.738 8.751 ( 3.207 -0.000 -4.853) 5.817 9.920 ( -13.328 0.000 37.396) 39.700 10.814 ( -2.461 0.000 2.242) 3.329 12.724 ( 11.778 0.000 0.911) 11.813 13.497 ( -4.980 -0.000 -5.936) 7.748 13.615 ( 0.413 -0.000 -4.084) 4.104 14.169 ( -10.209 0.000 5.987) 11.835======================= Grid point 105 (46/108) =======================q-point: ( 0.10 -0.30 -0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 281Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.577 ( -9.733 -0.000 -5.001) 10.943 1.746 ( -13.574 0.000 -0.119) 13.574 2.493 ( -9.362 0.000 -0.395) 9.370 2.746 ( -0.562 0.000 1.812) 1.897 3.038 ( -1.314 -0.000 -8.791) 8.889 3.878 ( 0.009 0.000 7.416) 7.416 4.382 ( -5.815 0.000 0.372) 5.827 4.902 ( -0.131 -0.000 -1.157) 1.165 5.128 ( 8.181 0.000 3.422) 8.868 5.826 ( -3.620 0.000 2.063) 4.167 6.405 ( -14.959 0.000 7.098) 16.558 6.577 ( -4.337 0.000 -0.270) 4.345 7.137 ( -2.382 -0.000 -2.079) 3.162 7.457 ( 19.320 -0.000 -3.719) 19.675 7.784 ( 7.085 -0.000 -4.808) 8.563 8.470 ( 0.300 0.000 2.087) 2.108 8.667 ( 27.626 -0.000 -13.177) 30.608 8.894 ( 5.688 0.000 1.583) 5.904 10.521 ( -6.130 0.000 51.447) 51.811 10.721 ( -1.927 -0.000 -1.504) 2.444 12.680 ( -13.569 -0.000 -1.864) 13.696 13.168 ( 9.141 -0.000 -28.300) 29.740 13.417 ( -6.903 -0.000 -4.127) 8.043 14.167 ( 2.551 0.000 5.000) 5.613======================= Grid point 112 (47/108) =======================q-point: ( 0.10 0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 276Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.293 ( 13.845 13.845 -1.144) 19.614 1.432 ( 12.444 12.444 5.906) 18.564 2.010 ( 10.585 10.585 6.981) 16.517 2.842 ( 6.618 6.618 5.902) 11.065 2.903 ( 4.052 4.052 -3.565) 6.748 3.831 ( -1.641 -1.641 -2.281) 3.254 4.174 ( 2.048 2.048 -1.030) 3.074 5.245 ( -2.543 -2.543 -3.713) 5.169 5.465 ( 6.201 6.201 -4.955) 10.072 5.635 ( 10.109 10.109 -5.315) 15.252 5.965 ( 6.214 6.214 1.337) 8.888 6.112 ( 9.760 9.760 1.736) 13.911 7.075 ( 0.585 0.585 0.984) 1.285 8.029 ( -8.481 -8.481 -0.097) 11.994 8.370 ( -6.472 -6.472 -6.000) 10.945 8.403 ( -12.124 -12.124 -2.712) 17.359 8.629 ( -4.708 -4.708 -0.924) 6.722 9.914 ( -12.744 -12.744 11.993) 21.649 10.117 ( -10.632 -10.632 -0.693) 15.052 10.385 ( 10.742 10.742 -59.918) 61.814 12.312 ( 14.399 14.399 -0.338) 20.367 13.251 ( 5.523 5.523 3.488) 8.554 13.543 ( -10.216 -10.216 43.825) 46.145 14.204 ( -3.769 -3.769 -6.574) 8.464======================= Grid point 113 (48/108) =======================q-point: ( 0.10 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 502Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.817 ( 9.356 6.893 0.155) 11.622 1.931 ( 3.660 6.692 4.108) 8.663 2.432 ( 8.052 -1.853 1.539) 8.404 2.818 ( -2.315 1.620 -5.172) 5.894 3.354 ( 4.691 4.729 9.297) 11.437 3.718 ( -1.566 1.706 -4.520) 5.079 4.327 ( 5.221 -1.953 1.290) 5.722 4.886 ( -6.916 -4.171 -4.929) 9.462 5.339 ( -2.267 15.210 -4.265) 15.959 6.050 ( 0.461 9.534 -0.661) 9.568 6.238 ( 18.656 -1.333 -6.940) 19.950 6.639 ( 2.794 2.739 1.022) 4.044 7.211 ( 4.204 1.475 2.796) 5.260 7.504 ( -9.670 -6.850 -1.235) 11.915 7.696 ( -8.831 -3.855 5.678) 11.184 8.224 ( -2.847 -7.905 -4.395) 9.482 8.681 ( 1.040 3.111 -4.090) 5.243 9.258 ( -18.542 2.804 28.776) 34.347 9.683 ( 7.065 7.179 -43.224) 44.382 10.259 ( 1.692 -20.442 4.435) 20.986 12.888 ( 10.986 7.578 -0.069) 13.347 13.480 ( -0.395 1.153 3.670) 3.867 13.686 ( -7.066 -1.200 10.844) 12.999 13.931 ( -2.105 -5.129 -3.369) 6.488======================= Grid point 116 (49/108) =======================q-point: ( 0.10 -0.10 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.360 ( 10.079 13.000 0.000) 16.450 1.455 ( 5.573 17.259 0.000) 18.137 2.163 ( 2.427 20.423 0.000) 20.567 2.776 ( 3.662 3.178 0.000) 4.849 2.937 ( 2.548 2.432 0.000) 3.522 3.901 ( -3.687 -0.102 -0.000) 3.688 4.264 ( -0.416 5.651 0.000) 5.666 5.053 ( 14.124 -1.000 0.000) 14.160 5.312 ( -0.555 -6.561 -0.000) 6.584 5.841 ( 7.235 3.823 0.000) 8.183 6.139 ( -2.018 19.737 0.000) 19.840 6.319 ( 0.922 14.937 0.000) 14.965 7.072 ( 0.676 1.702 0.000) 1.831 7.919 ( -3.593 -13.131 -0.000) 13.614 7.964 ( -0.519 -28.011 -0.000) 28.016 8.471 ( -0.523 0.688 0.000) 0.864 8.890 ( -15.593 -6.073 -0.000) 16.734 9.220 ( 3.547 -30.811 -0.000) 31.014 10.492 ( -15.327 2.103 -0.000) 15.471 11.331 ( 1.646 -1.405 -0.000) 2.163 12.427 ( 3.759 7.999 0.000) 8.839 12.715 ( 4.479 5.729 0.000) 7.272 13.255 ( 3.539 7.543 0.000) 8.332 14.266 ( -2.906 -3.997 -0.000) 4.942======================= Grid point 117 (50/108) =======================q-point: ( 0.10 0.10 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.802 ( 10.033 10.033 -0.536) 14.199 1.883 ( 8.861 8.861 3.693) 13.064 2.308 ( 4.865 4.865 -2.950) 7.486 2.980 ( -0.465 -0.465 -3.962) 4.016 3.126 ( 6.473 6.473 10.344) 13.813 3.787 ( -0.642 -0.642 -0.962) 1.323 4.282 ( 2.884 2.884 -2.919) 5.015 5.015 ( -6.905 -6.905 -3.281) 10.301 5.797 ( 9.040 9.040 -1.249) 12.845 6.065 ( 7.346 7.346 -13.181) 16.784 6.238 ( 6.659 6.659 -1.912) 9.609 6.483 ( 7.578 7.578 5.701) 12.139 7.122 ( 2.413 2.413 1.021) 3.562 7.574 ( -12.825 -12.825 -2.192) 18.270 7.878 ( -12.562 -12.562 -5.381) 18.563 7.993 ( -6.926 -6.926 8.146) 12.739 8.564 ( -3.547 -3.547 15.423) 16.218 9.560 ( -14.928 -14.928 3.333) 21.373 9.597 ( 0.190 0.190 1.450) 1.474 10.680 ( 3.283 3.283 -45.530) 45.766 12.837 ( 10.936 10.936 2.106) 15.609 13.292 ( -2.545 -2.545 26.574) 26.817 13.439 ( 3.175 3.175 1.359) 4.691 14.018 ( -5.080 -5.080 -4.848) 8.666======================= Grid point 118 (51/108) =======================q-point: ( 0.10 0.30 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.064 ( -3.087 6.516 2.360) 7.586 2.126 ( 4.587 8.343 -1.956) 9.720 2.531 ( 3.031 -1.423 0.869) 3.459 2.733 ( -4.394 -1.152 -2.982) 5.433 3.521 ( 2.195 4.407 5.653) 7.496 3.720 ( -1.024 0.601 -2.046) 2.365 4.379 ( 2.261 -0.866 -2.076) 3.189 4.677 ( -2.629 -4.862 -1.393) 5.701 5.600 ( -2.371 15.123 -2.988) 15.597 6.232 ( -1.189 8.548 1.981) 8.855 6.515 ( -15.237 0.722 0.253) 15.256 6.587 ( 14.776 -0.592 -5.121) 15.649 7.183 ( -0.557 -9.661 0.172) 9.678 7.244 ( 0.520 -10.086 1.233) 10.174 7.616 ( 1.862 4.027 0.791) 4.506 8.082 ( 0.007 -0.619 4.890) 4.929 8.761 ( -5.527 6.254 4.899) 9.678 9.040 ( -8.096 2.447 36.258) 37.232 9.839 ( 2.330 -3.958 -28.966) 29.328 9.981 ( 7.386 -10.509 -17.461) 21.676 13.165 ( -1.059 7.073 0.223) 7.155 13.441 ( 0.049 0.443 4.999) 5.019 13.626 ( 1.049 -1.290 4.539) 4.834 13.815 ( 1.296 -5.576 -4.003) 6.986======================= Grid point 119 (52/108) =======================q-point: ( 0.10 -0.50 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.785 ( -10.232 10.232 0.588) 14.482 1.988 ( -8.039 8.039 -5.845) 12.784 2.291 ( -2.822 2.822 -1.705) 4.340 2.860 ( 0.268 -0.268 6.976) 6.986 3.350 ( -6.141 6.141 -8.910) 12.442 3.760 ( 0.117 -0.117 1.624) 1.633 4.243 ( -1.875 1.875 -0.755) 2.757 4.919 ( 6.238 -6.238 5.480) 10.386 5.757 ( -11.096 11.096 2.297) 15.859 5.788 ( -5.083 5.083 11.799) 13.817 6.184 ( -5.243 5.243 3.063) 8.022 6.586 ( -7.670 7.670 -3.988) 11.557 7.164 ( -2.943 2.943 -2.950) 5.101 7.544 ( 13.606 -13.606 0.626) 19.252 7.783 ( 9.867 -9.867 3.775) 14.456 8.145 ( 1.783 -1.783 -4.586) 5.234 8.721 ( -5.475 5.475 3.337) 8.432 9.667 ( -1.882 1.882 33.159) 33.266 9.724 ( 7.018 -7.018 0.270) 9.928 9.803 ( 8.873 -8.873 -19.092) 22.846 12.843 ( -10.846 10.846 0.465) 15.345 13.487 ( -1.696 1.696 -3.287) 4.069 13.804 ( 7.837 -7.837 -18.799) 21.823 13.863 ( 3.262 -3.262 9.598) 10.649======================= Grid point 121 (53/108) =======================q-point: ( 0.10 -0.10 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 306Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.783 ( 10.085 6.719 0.000) 12.118 1.863 ( 5.114 10.221 0.000) 11.430 2.486 ( -0.051 8.839 0.000) 8.840 2.937 ( 4.267 -2.316 0.000) 4.855 2.996 ( 4.265 3.050 0.000) 5.243 3.836 ( -2.966 0.521 -0.000) 3.011 4.373 ( 0.351 4.892 0.000) 4.904 5.007 ( -4.216 -8.349 -0.000) 9.353 5.475 ( 18.882 -2.102 0.000) 18.999 6.057 ( 8.306 -0.483 0.000) 8.320 6.564 ( 2.326 17.899 0.000) 18.050 6.575 ( 0.273 8.043 0.000) 8.048 7.127 ( 1.202 2.002 0.000) 2.335 7.468 ( 1.863 -17.679 -0.000) 17.777 7.507 ( -7.321 -14.293 -0.000) 16.059 8.312 ( -6.157 -8.634 -0.000) 10.604 8.352 ( -22.232 -5.380 -0.000) 22.874 8.913 ( 11.440 -16.429 -0.000) 20.019 10.198 ( -18.820 8.214 -0.000) 20.535 11.261 ( -1.586 -5.797 -0.000) 6.010 12.710 ( 7.121 7.785 0.000) 10.550 12.954 ( 7.125 4.702 0.000) 8.537 13.466 ( 2.290 6.220 0.000) 6.629 14.094 ( -5.745 -3.633 -0.000) 6.797======================= Grid point 122 (54/108) =======================q-point: ( 0.10 0.10 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 276Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.109 ( 4.752 4.752 2.033) 7.021 2.152 ( 3.966 3.966 3.052) 6.385 2.492 ( 4.406 4.406 -4.754) 7.838 2.879 ( -3.992 -3.992 -3.376) 6.577 3.385 ( 6.099 6.099 7.018) 11.120 3.752 ( -1.530 -1.530 -0.404) 2.201 4.401 ( 2.769 2.769 -3.698) 5.385 4.729 ( -6.203 -6.203 -2.616) 9.155 6.130 ( 5.900 5.900 0.823) 8.385 6.205 ( 1.040 1.040 -13.051) 13.133 6.521 ( 6.958 6.958 -2.373) 10.122 6.666 ( 1.021 1.021 2.304) 2.719 7.044 ( -11.315 -11.315 -5.900) 17.055 7.178 ( -5.147 -5.147 -0.975) 7.344 7.626 ( 5.411 5.411 0.998) 7.717 7.834 ( -0.786 -0.786 15.127) 15.168 8.320 ( -5.837 -5.837 27.547) 28.758 8.918 ( -15.336 -15.336 7.745) 23.030 9.888 ( 11.068 11.068 -12.001) 19.723 10.661 ( -4.137 -4.137 -31.625) 32.162 13.233 ( 7.999 7.999 2.320) 11.547 13.294 ( 2.349 2.349 11.913) 12.367 13.500 ( -0.334 -0.334 -0.493) 0.683 13.788 ( -5.844 -5.844 -1.119) 8.340======================= Grid point 123 (55/108) =======================q-point: ( 0.10 -0.70 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 276Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.099 ( -6.162 6.162 2.113) 8.967 2.306 ( -2.392 2.392 -0.618) 3.438 2.490 ( -2.937 2.937 -5.391) 6.805 2.679 ( 1.457 -1.457 2.588) 3.309 3.604 ( -1.991 1.991 -0.258) 2.827 3.705 ( 0.709 -0.709 2.458) 2.655 4.387 ( -1.286 1.286 -5.470) 5.765 4.602 ( 4.141 -4.141 1.870) 6.147 5.818 ( -6.690 6.690 2.217) 9.718 6.233 ( -10.216 10.216 -3.669) 14.906 6.321 ( -5.154 5.154 4.568) 8.602 6.826 ( -0.830 0.830 -3.754) 3.933 6.986 ( 12.064 -12.064 -1.894) 17.166 7.123 ( 8.496 -8.496 1.137) 12.069 7.693 ( -5.544 5.544 -1.532) 7.988 8.138 ( 3.102 -3.102 0.851) 4.469 8.724 ( -6.332 6.332 22.873) 24.563 8.987 ( -2.766 2.766 38.674) 38.871 9.800 ( 3.908 -3.908 -28.381) 28.914 9.982 ( 6.321 -6.321 -27.349) 28.772 13.193 ( -7.162 7.162 1.463) 10.234 13.481 ( 1.406 -1.406 1.954) 2.788 13.638 ( 0.834 -0.834 4.175) 4.339 13.755 ( 5.716 -5.716 -4.068) 9.050======================= Grid point 126 (56/108) =======================q-point: ( 0.10 -0.10 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.050 ( 7.049 1.640 0.000) 7.237 2.086 ( 3.248 3.206 0.000) 4.564 2.590 ( 0.508 2.394 0.000) 2.447 2.826 ( -0.205 -7.863 -0.000) 7.865 3.283 ( 8.972 7.086 0.000) 11.433 3.776 ( -3.009 -1.458 -0.000) 3.344 4.478 ( 0.967 3.741 0.000) 3.864 4.743 ( -4.885 -6.262 -0.000) 7.942 5.779 ( 17.019 -5.411 0.000) 17.859 6.113 ( 5.123 -7.748 -0.000) 9.288 6.693 ( 5.310 -2.229 0.000) 5.759 6.768 ( 1.879 -3.651 -0.000) 4.106 7.117 ( -9.841 -2.229 -0.000) 10.090 7.171 ( -4.075 4.293 0.000) 5.919 7.532 ( 11.919 9.447 0.000) 15.209 7.862 ( -15.293 -0.120 -0.000) 15.293 8.015 ( -6.823 -5.763 -0.000) 8.931 8.665 ( -4.192 -17.398 -0.000) 17.896 10.231 ( -1.420 15.245 0.000) 15.311 11.018 ( -6.897 -8.788 -0.000) 11.171 13.019 ( 9.384 4.341 0.000) 10.340 13.169 ( 7.319 0.420 0.000) 7.331 13.600 ( -1.611 6.261 0.000) 6.465 13.885 ( -8.744 -1.512 -0.000) 8.873======================= Grid point 127 (57/108) =======================q-point: ( 0.10 0.10 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 155Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.219 ( -0.412 -0.412 2.921) 2.979 2.219 ( 0.412 0.412 2.921) 2.979 2.686 ( -4.829 -4.829 -3.432) 7.644 2.686 ( 4.829 4.829 -3.432) 7.644 3.622 ( -4.758 -4.758 1.861) 6.982 3.622 ( 4.758 4.758 1.861) 6.982 4.526 ( -3.582 -3.582 -3.031) 5.903 4.526 ( 3.582 3.582 -3.031) 5.903 6.245 ( -0.024 -0.024 -3.487) 3.487 6.245 ( 0.024 0.024 -3.487) 3.487 6.689 ( -0.746 -0.746 -1.416) 1.766 6.689 ( 0.746 0.746 -1.416) 1.766 6.871 ( -6.427 -6.427 -4.011) 9.935 6.871 ( 6.427 6.427 -4.011) 9.935 7.866 ( -0.001 -0.001 7.964) 7.964 7.866 ( 0.001 0.001 7.964) 7.964 8.343 ( -10.073 -10.073 20.599) 25.045 8.343 ( 10.073 10.073 20.599) 25.045 10.355 ( -10.048 -10.048 -20.568) 25.000 10.355 ( 10.048 10.048 -20.568) 25.000 13.418 ( -2.921 -2.921 -0.677) 4.186 13.418 ( 2.921 2.921 -0.677) 4.186 13.535 ( -6.201 -6.201 4.398) 9.811 13.535 ( 6.201 6.201 4.398) 9.811======================= Grid point 131 (58/108) =======================q-point: ( 0.10 -0.30 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.781 ( 4.334 4.466 -2.202) 6.601 1.961 ( 1.315 5.043 2.091) 5.616 2.588 ( -0.946 1.891 1.271) 2.467 2.761 ( 2.071 -4.195 1.587) 4.941 3.083 ( 4.445 1.145 -10.540) 11.496 3.847 ( -2.194 -0.707 6.918) 7.292 4.472 ( -1.338 4.403 -0.134) 4.604 4.878 ( -1.805 -6.344 1.372) 6.737 5.076 ( 10.804 -2.773 1.536) 11.259 5.929 ( 3.605 0.980 1.871) 4.178 6.464 ( 1.705 -13.010 1.332) 13.189 6.650 ( 2.040 1.023 2.198) 3.169 7.175 ( 0.073 0.763 -2.567) 2.679 7.259 ( 3.961 0.117 -2.847) 4.880 7.669 ( -7.499 3.298 -10.654) 13.439 8.248 ( 4.784 -16.703 -11.675) 20.933 8.432 ( -3.294 -3.036 4.621) 6.436 8.678 ( -6.260 -4.372 -4.091) 8.663 10.604 ( -5.359 2.666 23.171) 23.932 10.688 ( -3.807 4.052 16.828) 17.722 12.904 ( 3.916 -0.367 -0.342) 3.948 13.065 ( 1.709 1.430 -22.436) 22.547 13.584 ( 1.151 7.004 0.365) 7.107 14.112 ( -3.151 0.851 3.346) 4.674======================= Grid point 132 (59/108) =======================q-point: ( 0.10 -0.10 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.147 ( 1.866 -1.921 0.000) 2.679 2.147 ( 1.921 -1.866 0.000) 2.679 2.670 ( -0.193 -4.880 -0.000) 4.884 2.670 ( 4.880 0.193 0.000) 4.884 3.599 ( -5.908 -6.592 -0.000) 8.852 3.599 ( 6.592 5.908 0.000) 8.852 4.576 ( -3.061 -1.853 -0.000) 3.578 4.576 ( 1.853 3.061 0.000) 3.578 5.983 ( 6.984 -11.145 0.000) 13.152 5.983 ( 11.145 -6.984 0.000) 13.152 6.707 ( 8.972 -9.014 -0.000) 12.718 6.707 ( 9.014 -8.972 -0.000) 12.718 7.088 ( -13.795 8.817 0.000) 16.372 7.088 ( -8.817 13.795 0.000) 16.372 7.796 ( -3.699 1.400 0.000) 3.955 7.796 ( -1.400 3.699 0.000) 3.955 8.104 ( -13.212 -16.019 -0.000) 20.764 8.104 ( 16.019 13.212 0.000) 20.764 10.627 ( -11.898 -7.847 -0.000) 14.252 10.627 ( 7.847 11.898 0.000) 14.252 13.222 ( 4.502 -6.020 0.000) 7.517 13.222 ( 6.020 -4.502 0.000) 7.517 13.700 ( -8.031 4.034 0.000) 8.987 13.700 ( -4.034 8.031 0.000) 8.987======================= Grid point 137 (60/108) =======================q-point: ( 0.10 0.70 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 502Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.891 ( 4.037 -2.731 3.034) 5.741 2.068 ( 5.184 0.064 0.586) 5.217 2.546 ( -0.173 -4.377 2.129) 4.871 2.656 ( -0.032 -5.373 -0.799) 5.432 3.292 ( 9.034 3.475 -6.665) 11.752 3.755 ( -2.103 -3.925 3.246) 5.510 4.517 ( -0.823 1.776 3.166) 3.722 4.719 ( -3.008 -1.781 -1.253) 3.714 5.304 ( 15.100 -2.540 2.197) 15.469 5.943 ( 1.402 -8.123 -2.689) 8.671 6.170 ( 4.754 -15.845 4.438) 17.128 6.601 ( 5.774 -10.286 -6.454) 13.446 7.289 ( 1.434 5.427 2.394) 6.103 7.432 ( 1.221 7.096 0.348) 7.209 7.655 ( -4.550 8.876 -8.922) 13.382 8.055 ( -1.883 -7.633 -4.278) 8.950 8.241 ( -4.501 -0.309 -10.428) 11.362 8.517 ( -3.035 -5.863 -5.850) 8.821 10.501 ( -9.260 6.226 11.357) 15.921 10.704 ( -2.997 1.904 20.753) 21.055 12.885 ( 6.107 -7.547 0.433) 9.718 13.216 ( 3.328 3.265 -14.895) 15.608 13.721 ( -0.666 5.042 5.606) 7.569 14.085 ( -6.227 6.036 -0.741) 8.704======================= Grid point 141 (61/108) =======================q-point: ( 0.10 0.50 -0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.605 ( 0.267 -10.002 7.795) 12.684 1.783 ( 6.628 -6.877 6.565) 11.590 2.379 ( -2.650 -6.643 3.280) 7.868 2.645 ( 2.887 -2.985 -4.364) 6.024 3.212 ( 4.664 -8.549 0.495) 9.752 3.638 ( 1.889 0.014 -1.934) 2.703 4.367 ( -0.793 -3.284 8.043) 8.723 4.876 ( 3.889 -0.403 -5.922) 7.097 5.049 ( 4.244 1.785 -5.471) 7.151 5.681 ( -0.486 -20.743 -6.660) 21.791 5.882 ( 5.505 -1.804 2.361) 6.256 6.360 ( 3.201 -12.517 -2.553) 13.170 7.201 ( -0.950 -1.676 2.426) 3.098 7.712 ( 3.338 11.246 -9.447) 15.062 8.012 ( -0.846 4.147 0.922) 4.332 8.179 ( -8.053 0.479 -14.224) 16.352 8.458 ( 1.472 -2.950 -10.591) 11.092 8.682 ( 1.400 -3.359 -13.403) 13.888 10.219 ( -0.303 14.437 25.972) 29.716 10.762 ( -9.854 3.189 6.351) 12.149 12.492 ( 5.372 -14.438 3.233) 15.741 13.572 ( 0.713 0.594 9.761) 9.805 13.632 ( -0.074 2.336 -16.746) 16.908 14.388 ( -4.771 13.973 4.536) 15.446======================= Grid point 142 (62/108) =======================q-point: ( 0.10 0.70 -0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.892 ( 4.873 -4.873 5.895) 9.069 2.139 ( 4.462 -4.462 -2.157) 6.669 2.474 ( 3.191 -3.191 4.641) 6.473 2.597 ( 2.103 -2.103 -2.999) 4.224 3.495 ( 3.703 -3.703 1.410) 5.423 3.628 ( 1.348 -1.348 -4.258) 4.665 4.517 ( -0.165 0.165 6.333) 6.337 4.683 ( -2.597 2.597 -4.337) 5.683 5.550 ( 6.468 -6.468 1.249) 9.232 5.697 ( 12.904 -12.904 -1.446) 18.307 6.097 ( 5.992 -5.992 3.614) 9.212 6.546 ( 9.202 -9.202 -8.749) 15.681 7.364 ( 0.873 -0.873 5.977) 6.103 7.539 ( -10.539 10.539 -0.951) 14.935 7.686 ( -5.131 5.131 1.183) 7.352 8.010 ( 5.932 -5.932 -10.216) 13.219 8.263 ( -1.094 1.094 -9.089) 9.220 8.299 ( -3.099 3.099 -15.084) 15.707 10.489 ( -4.862 4.862 18.048) 19.313 10.673 ( -5.040 5.040 11.827) 13.809 12.871 ( 7.708 -7.708 3.635) 11.490 13.287 ( 1.298 -1.298 -14.502) 14.618 13.764 ( -2.968 2.968 8.625) 9.593 14.088 ( -8.161 8.161 -3.433) 12.041======================= Grid point 146 (63/108) =======================q-point: ( 0.10 0.50 -0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 276Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.492 ( 6.330 -6.330 9.631) 13.149 1.783 ( 8.234 -8.234 8.005) 14.130 2.264 ( 2.114 -2.114 4.576) 5.466 2.644 ( 2.584 -2.584 -7.271) 8.137 3.161 ( 9.610 -9.610 5.930) 14.827 3.664 ( 1.452 -1.452 -5.529) 5.898 4.327 ( -0.007 0.007 9.556) 9.556 4.949 ( -1.558 1.558 -8.971) 9.238 5.188 ( 11.063 -11.063 -5.667) 16.640 5.336 ( 6.632 -6.632 -6.314) 11.306 5.956 ( 3.239 -3.239 -1.575) 4.844 6.227 ( 10.177 -10.177 1.696) 14.493 7.157 ( 0.611 -0.611 3.013) 3.134 7.921 ( 4.622 -4.622 -16.468) 17.718 8.034 ( -6.148 6.148 -0.144) 8.695 8.089 ( -9.070 9.070 -6.340) 14.308 8.422 ( 1.081 -1.081 -6.243) 6.427 8.669 ( 3.472 -3.472 -18.292) 18.940 10.430 ( -9.035 9.035 13.471) 18.567 10.625 ( -7.640 7.640 15.726) 19.081 12.391 ( 11.431 -11.431 4.474) 16.773 13.580 ( 0.898 -0.898 11.929) 11.997 13.663 ( -1.588 1.588 -17.810) 17.952 14.494 ( -11.138 11.138 3.438) 16.122======================= Grid point 150 (64/108) =======================q-point: ( 0.10 0.30 -0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.983 ( 4.129 -4.129 16.394) 17.403 1.181 ( 8.693 -8.693 14.789) 19.232 1.866 ( 9.633 -9.633 20.544) 24.651 2.611 ( 4.634 -4.634 -4.530) 7.967 2.624 ( 6.525 -6.525 0.730) 9.257 3.800 ( -1.374 1.374 -7.465) 7.714 4.245 ( -4.868 4.868 5.896) 9.064 4.937 ( 7.909 -7.909 -5.398) 12.419 5.051 ( 5.453 -5.453 -11.065) 13.487 5.417 ( -1.683 1.683 -7.466) 7.836 5.769 ( 7.177 -7.177 3.325) 10.680 5.795 ( 4.610 -4.610 1.234) 6.635 7.106 ( -0.015 0.015 2.966) 2.966 7.965 ( 22.302 -22.302 -33.718) 46.170 8.303 ( -1.999 1.999 -2.848) 4.013 8.370 ( 0.374 -0.374 -1.682) 1.763 8.751 ( -6.884 6.884 -12.778) 16.064 8.840 ( 0.107 -0.107 -11.147) 11.148 10.610 ( -8.216 8.216 6.205) 13.172 10.669 ( -7.791 7.791 11.038) 15.595 11.728 ( 14.095 -14.095 6.449) 20.950 13.221 ( 2.978 -2.978 12.724) 13.403 14.092 ( -1.629 1.629 -14.522) 14.703 14.903 ( -17.304 17.304 11.614) 27.088======================= Grid point 153 (65/108) =======================q-point: ( 0.15 -0.15 -0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.245 ( -15.271 0.000 -0.000) 15.271 1.395 ( -18.909 0.000 -0.000) 18.909 2.138 ( -22.548 0.000 -0.000) 22.548 2.734 ( -2.509 0.000 -0.000) 2.509 2.908 ( -3.308 0.000 -0.000) 3.308 3.950 ( 0.228 -0.000 0.000) 0.228 4.271 ( -5.971 0.000 -0.000) 5.971 4.877 ( -1.135 0.000 -0.000) 1.135 5.327 ( 7.154 -0.000 0.000) 7.154 5.761 ( -4.596 0.000 -0.000) 4.596 6.168 ( -17.331 0.000 -0.000) 17.331 6.309 ( -15.438 0.000 -0.000) 15.438 7.063 ( -1.998 0.000 -0.000) 1.998 7.956 ( 12.840 -0.000 0.000) 12.840 7.969 ( 28.708 -0.000 0.000) 28.708 8.474 ( -1.567 0.000 -0.000) 1.567 9.061 ( 6.518 -0.000 0.000) 6.518 9.185 ( 33.186 -0.000 0.000) 33.186 10.660 ( -1.499 0.000 -0.000) 1.499 11.309 ( 0.803 -0.000 0.000) 0.803 12.387 ( -7.920 0.000 -0.000) 7.920 12.666 ( -5.691 0.000 -0.000) 5.691 13.214 ( -8.198 0.000 -0.000) 8.198 14.297 ( 3.899 -0.000 0.000) 3.899======================= Grid point 155 (66/108) =======================q-point: ( 0.15 0.25 -0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.968 ( 2.766 0.000 18.532) 18.737 1.070 ( 8.483 0.000 17.456) 19.408 1.749 ( 14.779 0.000 25.679) 29.628 2.523 ( 2.424 -0.000 -3.601) 4.341 2.590 ( 8.651 -0.000 -2.183) 8.922 3.821 ( -1.469 -0.000 -8.632) 8.756 4.336 ( -11.636 0.000 5.674) 12.945 4.762 ( 1.802 -0.000 -3.762) 4.171 5.052 ( 14.480 -0.000 -11.977) 18.792 5.441 ( -1.389 -0.000 -7.887) 8.009 5.632 ( 1.651 0.000 3.605) 3.965 5.795 ( 12.890 0.000 1.161) 12.942 7.111 ( 0.545 0.000 3.708) 3.747 7.639 ( 38.858 -0.000 -24.678) 46.032 8.323 ( -3.274 -0.000 -1.196) 3.486 8.370 ( 1.036 -0.000 -1.327) 1.683 8.786 ( -9.982 -0.000 -11.643) 15.336 8.900 ( -0.702 -0.000 -13.391) 13.409 10.631 ( -16.980 0.000 8.908) 19.175 10.832 ( -0.846 0.000 6.810) 6.862 11.560 ( 17.152 0.000 8.190) 19.007 13.188 ( 3.062 0.000 14.036) 14.366 14.109 ( -1.722 -0.000 -14.781) 14.881 15.107 ( -22.233 0.000 4.956) 22.778======================= Grid point 156 (67/108) =======================q-point: ( 0.15 0.45 -0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.624 ( 11.329 0.000 9.048) 14.499 1.692 ( 6.213 0.000 6.184) 8.765 2.423 ( 6.560 0.000 2.671) 7.082 2.598 ( 3.872 -0.000 -2.119) 4.414 3.162 ( 9.241 -0.000 -1.223) 9.321 3.616 ( -0.091 -0.000 -1.491) 1.493 4.376 ( 3.706 0.000 7.703) 8.548 4.811 ( 4.065 -0.000 -3.889) 5.626 5.026 ( -4.574 -0.000 -7.807) 9.048 5.691 ( 21.584 -0.000 -7.694) 22.914 5.814 ( 1.416 0.000 5.168) 5.358 6.328 ( 12.167 -0.000 -3.455) 12.648 7.216 ( 0.629 0.000 2.284) 2.369 7.664 ( -8.711 -0.000 -12.050) 14.869 8.017 ( -5.178 0.000 -0.088) 5.179 8.330 ( 2.492 -0.000 -24.445) 24.572 8.374 ( 0.515 -0.000 -1.763) 1.837 8.683 ( 3.065 -0.000 -8.209) 8.763 10.220 ( -15.302 0.000 27.196) 31.206 10.871 ( -2.846 0.000 3.899) 4.828 12.433 ( 15.421 0.000 3.891) 15.904 13.562 ( -0.289 0.000 11.140) 11.144 13.633 ( -2.896 -0.000 -17.964) 18.196 14.439 ( -14.964 0.000 4.022) 15.495======================= Grid point 157 (68/108) =======================q-point: ( 0.15 -0.35 -0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.734 ( -5.278 -0.000 -2.831) 5.989 1.949 ( -5.354 0.000 2.249) 5.807 2.599 ( -1.111 0.000 1.085) 1.553 2.733 ( 1.848 0.000 1.376) 2.304 3.036 ( 0.742 -0.000 -10.733) 10.758 3.874 ( 0.845 0.000 8.696) 8.737 4.489 ( -4.214 -0.000 -0.926) 4.315 4.884 ( 1.907 -0.000 -1.902) 2.694 4.966 ( 6.695 0.000 3.243) 7.439 5.890 ( -2.382 0.000 2.996) 3.828 6.446 ( 13.167 -0.000 0.699) 13.185 6.627 ( 0.045 0.000 1.754) 1.755 7.187 ( -2.300 -0.000 -1.358) 2.671 7.205 ( 2.073 -0.000 -3.523) 4.088 7.753 ( -3.441 -0.000 -12.016) 12.499 8.191 ( 17.144 -0.000 -9.401) 19.553 8.446 ( 1.890 0.000 2.482) 3.120 8.770 ( 6.066 -0.000 -2.146) 6.434 10.615 ( -3.319 0.000 41.300) 41.433 10.776 ( -3.275 0.000 0.078) 3.276 12.862 ( -0.444 -0.000 -0.210) 0.491 13.047 ( -0.624 -0.000 -23.928) 23.936 13.569 ( -7.450 0.000 0.347) 7.458 14.145 ( -0.940 0.000 3.525) 3.649======================= Grid point 170 (69/108) =======================q-point: ( 0.15 0.25 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.982 ( 8.248 8.263 -1.292) 11.746 2.092 ( 1.552 8.452 4.356) 9.634 2.403 ( 7.290 -0.842 1.416) 7.474 2.824 ( -3.265 -0.985 -6.014) 6.914 3.456 ( 4.000 4.623 7.924) 10.008 3.745 ( -1.137 0.603 -1.870) 2.270 4.306 ( 3.815 0.142 -0.153) 3.821 4.782 ( -6.447 -5.603 -4.236) 9.534 5.681 ( -4.846 16.640 -6.444) 18.491 6.168 ( 14.652 -2.155 -2.382) 15.000 6.271 ( 6.474 8.180 -5.169) 11.642 6.695 ( 0.126 2.562 2.610) 3.659 7.234 ( 1.476 -0.781 1.348) 2.146 7.274 ( -8.961 -13.664 0.238) 16.342 7.617 ( -4.348 -2.624 0.688) 5.125 8.115 ( -1.885 -2.164 5.513) 6.216 8.803 ( 1.574 6.752 0.877) 6.988 9.305 ( -17.394 1.392 23.862) 29.562 9.794 ( 2.614 -0.831 -30.689) 30.811 9.839 ( 5.754 -13.741 -6.629) 16.306 13.058 ( 9.101 8.356 -0.801) 12.381 13.495 ( -1.848 0.405 2.407) 3.062 13.649 ( -4.848 -2.516 12.283) 13.443 13.821 ( -1.319 -5.054 -5.055) 7.269======================= Grid point 173 (70/108) =======================q-point: ( 0.15 -0.15 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.596 ( 7.022 9.498 0.000) 11.812 1.777 ( 2.904 13.164 0.000) 13.481 2.490 ( -0.255 10.780 0.000) 10.783 2.822 ( 4.915 0.752 0.000) 4.972 2.948 ( 1.359 -0.730 0.000) 1.542 3.911 ( -3.804 0.856 -0.000) 3.900 4.380 ( -0.750 5.151 0.000) 5.205 5.009 ( 7.058 -3.924 0.000) 8.076 5.182 ( 4.802 -5.246 -0.000) 7.112 5.911 ( 5.282 2.767 0.000) 5.963 6.527 ( 1.050 16.111 0.000) 16.145 6.560 ( 0.837 6.184 0.000) 6.240 7.115 ( 0.248 2.167 0.000) 2.181 7.437 ( 1.087 -20.475 -0.000) 20.504 7.634 ( -4.521 -12.867 -0.000) 13.639 8.418 ( -4.320 -8.845 -0.000) 9.843 8.684 ( 9.445 -16.284 -0.000) 18.825 8.751 ( -14.559 -7.174 -0.000) 16.231 10.556 ( -13.510 4.002 -0.000) 14.090 11.267 ( 0.565 -4.486 -0.000) 4.521 12.594 ( 3.906 7.624 0.000) 8.566 12.829 ( 4.448 4.888 0.000) 6.609 13.414 ( 2.311 7.865 0.000) 8.197 14.188 ( -3.153 -3.158 -0.000) 4.463======================= Grid point 175 (71/108) =======================q-point: ( 0.15 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.195 ( -2.273 5.812 2.838) 6.856 2.282 ( 2.910 4.973 0.697) 5.803 2.519 ( 3.070 1.250 -1.358) 3.582 2.690 ( -3.862 -3.137 -3.358) 6.003 3.601 ( 2.138 3.321 3.270) 5.127 3.711 ( -1.355 -1.508 0.053) 2.028 4.392 ( 1.849 2.129 -2.534) 3.791 4.569 ( -2.058 -5.342 -1.505) 5.920 5.910 ( -3.507 14.171 -2.792) 14.864 6.331 ( 3.498 -2.196 -0.201) 4.135 6.537 ( -13.900 4.539 2.114) 14.774 6.631 ( 11.059 5.054 -5.230) 13.237 6.928 ( 3.648 -12.556 0.469) 13.084 7.020 ( -3.530 -11.212 -1.056) 11.802 7.761 ( 1.415 8.702 0.128) 8.817 8.063 ( 1.303 -2.784 3.822) 4.905 8.869 ( -5.761 4.339 23.121) 24.220 9.052 ( -5.126 -2.089 34.250) 34.694 9.724 ( 5.089 -1.622 -22.306) 22.937 9.878 ( 2.490 -3.831 -34.071) 34.376 13.305 ( -1.520 6.136 0.347) 6.331 13.451 ( 0.005 0.028 0.952) 0.953 13.594 ( 2.587 -1.176 5.038) 5.784 13.701 ( -0.378 -5.117 -1.687) 5.401======================= Grid point 178 (72/108) =======================q-point: ( 0.15 -0.15 0.35)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.890 ( 7.633 3.580 0.000) 8.431 2.024 ( 2.519 4.932 0.000) 5.538 2.598 ( -0.889 1.925 0.000) 2.120 2.815 ( 1.223 -7.734 -0.000) 7.830 3.096 ( 8.560 5.345 0.000) 10.092 3.842 ( -3.508 -0.394 -0.000) 3.530 4.468 ( 0.071 4.131 0.000) 4.132 4.838 ( -3.918 -7.456 -0.000) 8.423 5.412 ( 17.457 -3.690 0.000) 17.842 6.019 ( 3.900 -3.080 0.000) 4.970 6.580 ( 5.035 -9.308 -0.000) 10.583 6.713 ( 3.038 -7.100 -0.000) 7.722 7.200 ( 0.629 9.867 0.000) 9.887 7.313 ( -8.386 -1.987 -0.000) 8.618 7.341 ( 6.237 3.601 0.000) 7.202 8.117 ( -2.923 -8.880 -0.000) 9.349 8.245 ( -19.403 -4.512 -0.000) 19.921 8.644 ( 4.830 -10.370 -0.000) 11.440 10.393 ( -12.467 10.099 -0.000) 16.044 11.121 ( -3.076 -7.197 -0.000) 7.827 12.846 ( 7.104 4.831 0.000) 8.591 13.021 ( 6.600 1.498 0.000) 6.768 13.612 ( 0.427 7.971 0.000) 7.982 14.044 ( -6.363 -0.945 -0.000) 6.433======================= Grid point 183 (73/108) =======================q-point: ( 0.15 -0.15 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.060 ( 5.631 -0.527 0.000) 5.656 2.105 ( 2.230 -1.472 0.000) 2.672 2.597 ( 1.886 -1.444 0.000) 2.375 2.664 ( 0.860 -7.030 -0.000) 7.083 3.426 ( 9.680 6.396 0.000) 11.602 3.708 ( -4.495 -5.469 -0.000) 7.079 4.551 ( 0.548 3.147 0.000) 3.194 4.645 ( -3.324 -3.079 -0.000) 4.531 5.676 ( 15.874 -3.874 0.000) 16.340 5.918 ( 1.497 -11.437 -0.000) 11.534 6.488 ( 10.733 -12.051 -0.000) 16.138 6.558 ( 5.791 -12.792 -0.000) 14.042 7.259 ( -7.276 11.305 0.000) 13.444 7.354 ( -9.544 9.606 0.000) 13.541 7.700 ( 11.372 4.396 0.000) 12.192 7.906 ( -4.095 -5.184 -0.000) 6.606 7.942 ( -5.073 8.964 0.000) 10.300 8.343 ( -8.790 -12.989 -0.000) 15.684 10.523 ( 0.738 12.571 0.000) 12.592 10.846 ( -8.427 -7.115 -0.000) 11.030 13.058 ( 7.937 -0.461 0.000) 7.951 13.126 ( 5.381 -4.177 0.000) 6.812 13.762 ( -2.589 8.897 0.000) 9.266 13.895 ( -8.875 2.131 -0.000) 9.127======================= Grid point 187 (74/108) =======================q-point: ( 0.15 0.65 -0.55)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.823 ( 2.333 -0.423 0.845) 2.518 1.985 ( 2.559 -2.362 4.118) 5.393 2.554 ( -0.491 -4.563 1.414) 4.802 2.663 ( -0.546 -4.700 -0.506) 4.759 3.116 ( 7.062 1.940 -9.200) 11.759 3.797 ( -1.814 -4.455 6.543) 8.121 4.535 ( -0.780 1.336 1.618) 2.238 4.776 ( -2.498 -2.818 -1.374) 4.009 5.021 ( 11.198 -2.545 0.310) 11.488 5.927 ( 0.339 -2.571 1.430) 2.961 6.089 ( 2.923 -19.640 0.580) 19.865 6.504 ( 3.287 -11.177 -5.695) 12.968 7.245 ( 1.788 2.120 1.498) 3.152 7.363 ( 3.482 8.894 -1.713) 9.704 7.774 ( -4.556 4.597 -17.647) 18.797 8.023 ( 1.765 -3.825 -0.772) 4.283 8.376 ( -3.874 -2.246 1.133) 4.619 8.581 ( -4.200 -4.873 -6.200) 8.934 10.655 ( -3.361 2.521 25.065) 25.415 10.781 ( -5.319 4.766 6.839) 9.889 12.781 ( 3.625 -8.206 0.622) 8.992 13.160 ( 1.922 4.288 -17.872) 18.479 13.722 ( 0.334 5.994 6.257) 8.672 14.187 ( -3.385 6.438 -0.490) 7.290======================= Grid point 192 (75/108) =======================q-point: ( 0.15 0.65 -0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.803 ( 3.262 -5.060 7.259) 9.430 2.020 ( 6.285 -4.346 0.774) 7.680 2.433 ( 0.759 -5.145 3.794) 6.437 2.567 ( 0.711 -3.571 -4.112) 5.493 3.338 ( 9.481 0.327 -1.615) 9.623 3.640 ( -1.105 -6.521 -0.955) 6.683 4.525 ( -0.506 -0.282 6.411) 6.437 4.732 ( -1.806 1.970 -5.798) 6.384 5.251 ( 16.468 -2.969 0.496) 16.741 5.600 ( 1.381 -20.938 -1.131) 21.014 6.000 ( 3.582 -3.370 2.124) 5.357 6.379 ( 6.537 -9.958 -7.720) 14.195 7.301 ( 3.559 -2.334 5.954) 7.318 7.630 ( 2.862 7.373 -6.170) 10.031 7.815 ( -4.251 6.914 -6.133) 10.172 7.959 ( -3.818 -0.706 -2.058) 4.394 8.271 ( -2.519 2.487 -7.147) 7.975 8.411 ( -4.219 -3.981 -8.868) 10.596 10.611 ( -6.659 4.957 15.710) 17.768 10.779 ( -4.837 4.751 10.107) 12.171 12.715 ( 6.942 -8.496 5.711) 12.369 13.251 ( 1.862 0.415 -17.587) 17.691 13.812 ( -1.601 3.768 11.261) 11.982 14.250 ( -6.939 9.069 -4.710) 12.353======================= Grid point 196 (76/108) =======================q-point: ( 0.15 0.45 -0.35)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.415 ( 1.109 -7.148 12.490) 14.434 1.623 ( 6.536 -7.982 9.510) 14.031 2.258 ( -1.461 -4.635 5.342) 7.221 2.576 ( 4.017 -3.483 -5.302) 7.509 2.977 ( 6.952 -13.300 6.248) 16.256 3.632 ( 1.307 -0.631 -6.996) 7.145 4.339 ( -0.841 0.725 9.085) 9.152 4.842 ( 9.793 -2.067 -6.313) 11.833 5.054 ( 0.033 -4.744 -9.174) 10.328 5.295 ( 0.131 -12.248 -8.184) 14.731 5.853 ( 5.840 -1.153 2.928) 6.634 6.092 ( 2.806 -12.544 0.710) 12.874 7.172 ( -1.779 -0.902 2.572) 3.255 7.751 ( 8.417 -8.023 -18.033) 21.457 8.142 ( -3.058 9.067 -1.504) 9.686 8.260 ( -5.960 5.349 -6.449) 10.282 8.420 ( 0.283 -0.322 -6.578) 6.592 8.620 ( 0.434 -2.464 -12.511) 12.759 10.529 ( -1.837 14.618 15.871) 21.655 10.823 ( -9.044 2.648 8.302) 12.559 12.185 ( 7.643 -14.474 7.114) 17.847 13.560 ( 0.840 -0.900 13.561) 13.617 13.687 ( -0.711 2.242 -18.269) 18.420 14.690 ( -7.053 14.291 0.526) 15.945======================= Grid point 203 (77/108) =======================q-point: ( 0.20 -0.20 -0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 183Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.519 ( -10.918 0.000 -0.000) 10.918 1.746 ( -14.417 0.000 -0.000) 14.417 2.493 ( -11.450 0.000 -0.000) 11.450 2.767 ( -0.432 0.000 -0.000) 0.432 2.934 ( 0.639 -0.000 0.000) 0.639 3.960 ( -0.918 0.000 -0.000) 0.918 4.390 ( -5.097 0.000 -0.000) 5.097 4.887 ( 0.263 -0.000 0.000) 0.263 5.165 ( 8.068 -0.000 0.000) 8.068 5.853 ( -4.086 0.000 -0.000) 4.086 6.517 ( -14.745 0.000 -0.000) 14.745 6.550 ( -5.579 0.000 -0.000) 5.579 7.112 ( -2.640 0.000 -0.000) 2.640 7.425 ( 21.583 -0.000 0.000) 21.583 7.683 ( 12.089 -0.000 0.000) 12.089 8.494 ( -0.188 0.000 -0.000) 0.188 8.551 ( 26.067 -0.000 0.000) 26.067 8.910 ( 7.844 -0.000 0.000) 7.844 10.705 ( -2.832 0.000 -0.000) 2.832 11.257 ( 3.867 -0.000 0.000) 3.867 12.552 ( -7.562 0.000 -0.000) 7.562 12.781 ( -5.014 0.000 -0.000) 5.014 13.386 ( -8.502 0.000 -0.000) 8.502 14.222 ( 3.057 -0.000 0.000) 3.057======================= Grid point 205 (78/108) =======================q-point: ( 0.20 0.20 -0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.974 ( -0.000 0.000 19.647) 19.647 0.974 ( -0.000 0.000 19.647) 19.647 1.559 ( -0.000 0.000 33.127) 33.127 2.496 ( 0.000 -0.000 -3.652) 3.652 2.496 ( 0.000 -0.000 -3.652) 3.652 3.842 ( 0.000 -0.000 -9.517) 9.517 4.654 ( 0.000 -0.000 -4.913) 4.913 4.742 ( 0.000 -0.000 -4.062) 4.062 4.742 ( 0.000 -0.000 -4.062) 4.062 5.460 ( 0.000 -0.000 -7.970) 7.970 5.614 ( -0.000 0.000 3.893) 3.893 5.614 ( -0.000 0.000 3.893) 3.893 7.105 ( -0.000 0.000 3.717) 3.717 7.105 ( -0.000 0.000 3.717) 3.717 8.358 ( 0.000 -0.000 -1.243) 1.243 8.358 ( 0.000 -0.000 -1.243) 1.243 8.907 ( 0.000 -0.000 -13.974) 13.974 8.907 ( 0.000 -0.000 -13.974) 13.974 10.841 ( -0.000 0.000 7.089) 7.089 10.841 ( -0.000 0.000 7.089) 7.089 11.342 ( -0.000 0.000 10.261) 10.261 13.154 ( -0.000 0.000 15.513) 15.513 14.127 ( 0.000 -0.000 -15.075) 15.075 15.377 ( 0.000 -0.000 -6.863) 6.863======================= Grid point 206 (79/108) =======================q-point: ( 0.20 0.40 -0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 281Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.417 ( 7.469 0.000 13.395) 15.336 1.542 ( 7.650 0.000 9.913) 12.522 2.291 ( 5.668 0.000 6.196) 8.398 2.513 ( 4.048 -0.000 -3.234) 5.181 2.902 ( 14.883 0.000 4.849) 15.653 3.618 ( 0.136 -0.000 -7.824) 7.825 4.351 ( -1.635 0.000 8.396) 8.553 4.725 ( 3.872 -0.000 -4.824) 6.186 5.061 ( 4.496 -0.000 -10.057) 11.016 5.298 ( 12.075 -0.000 -9.540) 15.389 5.780 ( 1.683 0.000 6.291) 6.512 6.070 ( 12.128 -0.000 -0.892) 12.160 7.201 ( 0.762 0.000 2.995) 3.090 7.646 ( 10.279 -0.000 -18.044) 20.766 8.169 ( -8.866 -0.000 -2.013) 9.092 8.359 ( 0.900 -0.000 -1.754) 1.972 8.370 ( -5.527 -0.000 -11.045) 12.351 8.632 ( 1.733 -0.000 -11.199) 11.332 10.545 ( -15.411 0.000 17.329) 23.190 10.927 ( -2.380 0.000 4.975) 5.515 12.100 ( 16.044 0.000 8.415) 18.117 13.551 ( 0.795 0.000 14.393) 14.415 13.694 ( -2.417 -0.000 -18.611) 18.768 14.767 ( -15.720 0.000 -0.935) 15.747======================= Grid point 207 (80/108) =======================q-point: ( 0.20 0.60 -0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 281Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.798 ( -0.910 -0.000 -0.544) 1.060 1.960 ( 3.963 0.000 5.661) 6.910 2.561 ( 4.115 0.000 0.857) 4.203 2.671 ( 3.995 0.000 0.620) 4.043 3.034 ( -0.739 -0.000 -10.723) 10.748 3.819 ( 4.864 0.000 8.268) 9.593 4.544 ( -0.892 0.000 0.941) 1.297 4.823 ( 3.831 -0.000 -2.544) 4.599 4.876 ( 1.646 0.000 0.254) 1.666 5.924 ( -0.907 0.000 3.920) 4.023 6.056 ( 22.379 -0.000 -1.571) 22.434 6.470 ( 11.212 -0.000 -5.074) 12.307 7.228 ( -1.524 -0.000 -0.314) 1.556 7.321 ( -8.304 -0.000 -0.957) 8.359 7.815 ( -0.244 -0.000 -23.347) 23.348 8.015 ( -1.595 0.000 4.327) 4.612 8.399 ( 2.390 0.000 1.753) 2.964 8.644 ( 5.967 -0.000 -4.842) 7.685 10.677 ( -3.064 0.000 30.963) 31.114 10.854 ( -4.027 0.000 1.340) 4.244 12.742 ( 8.469 0.000 0.730) 8.501 13.139 ( -4.571 -0.000 -19.049) 19.590 13.717 ( -6.432 0.000 6.483) 9.133 14.223 ( -6.603 -0.000 -0.434) 6.617======================= Grid point 225 (81/108) =======================q-point: ( 0.20 0.20 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 281Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.139 ( 6.304 6.304 -0.340) 8.922 2.238 ( 3.724 3.724 4.488) 6.919 2.421 ( 3.635 3.635 -0.236) 5.147 2.778 ( -3.457 -3.457 -5.603) 7.436 3.540 ( 3.448 3.448 6.023) 7.749 3.740 ( -1.037 -1.037 -0.891) 1.716 4.335 ( 2.538 2.538 -1.112) 3.757 4.661 ( -5.695 -5.695 -3.400) 8.742 5.947 ( 3.952 3.952 -9.727) 11.219 6.161 ( 6.701 6.701 2.270) 9.745 6.440 ( 7.409 7.409 -5.112) 11.659 6.737 ( 0.049 0.049 4.089) 4.090 6.971 ( -12.486 -12.486 -0.937) 17.683 7.152 ( -6.727 -6.727 -1.398) 9.616 7.656 ( 5.708 5.708 1.728) 8.255 8.086 ( -1.643 -1.643 6.808) 7.194 8.903 ( 2.053 2.053 17.232) 17.475 9.234 ( -9.571 -9.571 22.252) 26.045 9.622 ( 1.069 1.069 -4.809) 5.041 9.856 ( 1.020 1.020 -41.251) 41.276 13.224 ( 7.113 7.113 -1.200) 10.131 13.492 ( -1.311 -1.311 -0.172) 1.862 13.586 ( -2.443 -2.443 11.705) 12.204 13.737 ( -2.825 -2.825 -3.799) 5.513======================= Grid point 228 (82/108) =======================q-point: ( 0.20 -0.20 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.754 ( 4.973 5.550 0.000) 7.452 1.987 ( 1.007 6.515 0.000) 6.593 2.616 ( -0.648 1.519 0.000) 1.651 2.778 ( 2.104 -4.852 -0.000) 5.288 2.950 ( 4.816 1.470 0.000) 5.036 3.923 ( -3.911 -0.186 -0.000) 3.916 4.473 ( -0.456 3.831 0.000) 3.858 4.890 ( -0.363 -6.570 -0.000) 6.581 5.097 ( 10.898 -3.346 0.000) 11.400 5.952 ( 2.372 1.131 0.000) 2.628 6.495 ( 2.853 -12.749 -0.000) 13.065 6.654 ( 2.246 -7.349 -0.000) 7.685 7.177 ( 0.887 7.007 0.000) 7.063 7.256 ( 2.500 3.232 0.000) 4.085 7.451 ( -4.555 -4.261 -0.000) 6.237 8.148 ( -0.527 -11.121 -0.000) 11.133 8.532 ( 4.668 -3.746 0.000) 5.985 8.598 ( -12.998 -7.175 -0.000) 14.847 10.657 ( -10.703 5.546 -0.000) 12.055 11.156 ( -0.581 -5.788 -0.000) 5.817 12.729 ( 3.934 5.024 0.000) 6.381 12.906 ( 4.059 2.274 0.000) 4.653 13.592 ( 1.159 9.355 0.000) 9.426 14.146 ( -3.362 -0.650 -0.000) 3.424======================= Grid point 230 (83/108) =======================q-point: ( 0.20 0.20 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 155Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.293 ( -0.860 -0.860 3.059) 3.292 2.293 ( 0.860 0.860 3.059) 3.292 2.600 ( -4.617 -4.617 -3.491) 7.404 2.600 ( 4.617 4.617 -3.491) 7.404 3.664 ( -2.496 -2.496 1.476) 3.826 3.664 ( 2.496 2.496 1.476) 3.826 4.463 ( -3.676 -3.676 -2.048) 5.587 4.463 ( 3.676 3.676 -2.048) 5.587 6.175 ( -5.049 -5.049 -2.145) 7.456 6.175 ( 5.049 5.049 -2.145) 7.456 6.692 ( -0.027 -0.027 1.211) 1.212 6.692 ( 0.027 0.027 1.211) 1.212 6.797 ( -8.733 -8.733 -2.649) 12.631 6.797 ( 8.733 8.733 -2.649) 12.631 7.944 ( -5.442 -5.442 1.087) 7.772 7.944 ( 5.442 5.442 1.087) 7.772 8.966 ( -2.752 -2.752 32.734) 32.965 8.966 ( 2.752 2.752 32.734) 32.965 9.780 ( -4.051 -4.051 -30.638) 31.169 9.780 ( 4.051 4.051 -30.638) 31.169 13.412 ( -2.245 -2.245 -0.073) 3.175 13.412 ( 2.245 2.245 -0.073) 3.175 13.612 ( -2.916 -2.916 2.170) 4.660 13.612 ( 2.916 2.916 2.170) 4.660======================= Grid point 234 (84/108) =======================q-point: ( 0.20 -0.20 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 306Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.934 ( 5.946 0.668 0.000) 5.984 2.062 ( 1.720 -1.231 0.000) 2.115 2.578 ( 0.236 -3.236 -0.000) 3.245 2.648 ( 0.392 -7.588 -0.000) 7.599 3.209 ( 10.635 5.358 0.000) 11.909 3.794 ( -3.898 -4.814 -0.000) 6.194 4.545 ( 0.125 3.261 0.000) 3.264 4.712 ( -3.004 -4.410 -0.000) 5.335 5.335 ( 16.273 -3.474 0.000) 16.639 5.912 ( -0.769 -8.637 -0.000) 8.671 6.278 ( 9.052 -15.016 -0.000) 17.533 6.462 ( 3.484 -13.281 -0.000) 13.731 7.373 ( -3.346 5.045 0.000) 6.054 7.439 ( 6.266 4.691 0.000) 7.827 7.485 ( 1.972 13.764 0.000) 13.904 7.971 ( -2.581 -4.807 -0.000) 5.456 8.181 ( -14.663 -1.177 -0.000) 14.710 8.454 ( -2.020 -8.001 -0.000) 8.252 10.603 ( -7.569 9.622 0.000) 12.243 10.980 ( -4.558 -5.816 -0.000) 7.389 12.905 ( 6.467 0.886 0.000) 6.528 13.011 ( 5.329 -2.311 0.000) 5.808 13.799 ( -0.913 9.784 0.000) 9.827 14.059 ( -6.651 2.242 -0.000) 7.019======================= Grid point 239 (85/108) =======================q-point: ( 0.20 0.80 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.033 ( 3.082 -3.754 0.000) 4.857 2.033 ( 3.754 -3.082 0.000) 4.857 2.550 ( 3.020 -3.406 0.000) 4.552 2.550 ( 3.406 -3.020 0.000) 4.552 3.545 ( -4.324 -9.306 -0.000) 10.262 3.545 ( 9.306 4.324 0.000) 10.262 4.609 ( -1.576 0.176 0.000) 1.585 4.609 ( -0.176 1.576 0.000) 1.585 5.623 ( 2.605 -15.359 -0.000) 15.578 5.623 ( 15.359 -2.605 0.000) 15.578 6.294 ( 8.393 -9.570 0.000) 12.729 6.294 ( 9.570 -8.393 0.000) 12.729 7.483 ( -6.434 2.945 0.000) 7.076 7.483 ( -2.945 6.434 0.000) 7.076 7.786 ( -3.266 -2.933 -0.000) 4.390 7.786 ( 2.933 3.266 0.000) 4.390 8.159 ( -9.833 -3.655 -0.000) 10.490 8.159 ( 3.655 9.833 0.000) 10.490 10.749 ( -7.579 -0.168 0.000) 7.580 10.749 ( 0.168 7.579 0.000) 7.580 13.015 ( 4.472 -4.847 0.000) 6.595 13.015 ( 4.847 -4.472 0.000) 6.595 13.953 ( -7.030 5.025 0.000) 8.641 13.953 ( -5.025 7.030 0.000) 8.641======================= Grid point 244 (86/108) =======================q-point: ( 0.20 0.60 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.765 ( 0.310 -4.729 6.083) 7.711 1.896 ( 5.256 -5.351 4.128) 8.562 2.438 ( -0.956 -5.739 2.127) 6.195 2.565 ( -0.354 -4.733 -2.881) 5.552 3.145 ( 8.053 0.205 -4.971) 9.466 3.660 ( -0.819 -8.169 2.780) 8.668 4.535 ( -0.423 -0.625 6.099) 6.145 4.750 ( 0.374 -0.604 -5.300) 5.347 4.967 ( 9.480 -2.714 -1.849) 10.033 5.574 ( 1.061 -23.070 -2.876) 23.272 5.946 ( 1.631 -1.123 3.436) 3.966 6.278 ( 3.174 -9.866 -5.024) 11.517 7.250 ( 1.007 -0.886 2.611) 2.935 7.504 ( 6.686 2.203 -9.305) 11.668 7.873 ( -1.374 7.384 -8.349) 11.230 8.062 ( -4.659 4.966 0.135) 6.810 8.343 ( -2.281 -0.929 -1.549) 2.910 8.480 ( -3.239 -4.605 -7.127) 9.082 10.725 ( -3.463 4.434 19.069) 19.882 10.880 ( -4.712 4.565 4.655) 8.045 12.595 ( 4.301 -9.428 7.014) 12.513 13.217 ( 1.272 1.354 -19.950) 20.036 13.832 ( -0.437 4.633 12.782) 13.603 14.365 ( -3.898 10.016 -5.613) 12.126======================= Grid point 249 (87/108) =======================q-point: ( 0.20 0.60 -0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 281Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.706 ( 3.764 -3.764 9.638) 11.010 1.905 ( 6.233 -6.233 2.587) 9.186 2.353 ( 2.342 -2.342 3.760) 5.011 2.505 ( 2.341 -2.341 -5.331) 6.275 3.270 ( 7.092 -7.092 4.884) 11.155 3.531 ( 3.100 -3.100 -6.787) 8.080 4.524 ( -0.238 0.238 7.247) 7.255 4.767 ( -0.835 0.835 -7.609) 7.700 5.126 ( 13.213 -13.213 0.326) 18.689 5.232 ( 8.582 -8.582 -3.528) 12.639 5.951 ( 1.692 -1.692 2.127) 3.202 6.204 ( 6.675 -6.675 -4.361) 10.398 7.246 ( 2.174 -2.174 5.711) 6.486 7.617 ( 6.149 -6.149 -11.787) 14.648 7.989 ( -7.319 7.319 -2.432) 10.632 8.031 ( -6.671 6.671 -0.706) 9.461 8.308 ( -0.784 0.784 -4.106) 4.253 8.371 ( -0.322 0.322 -9.972) 9.983 10.728 ( -6.192 6.192 12.911) 15.601 10.878 ( -4.493 4.493 7.312) 9.687 12.540 ( 8.021 -8.021 10.059) 15.161 13.244 ( 0.812 -0.812 -20.364) 20.397 13.878 ( -2.502 2.502 15.104) 15.513 14.436 ( -8.230 8.230 -7.856) 14.043======================= Grid point 253 (88/108) =======================q-point: ( 0.20 0.40 -0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.330 ( 1.119 -1.119 15.071) 15.154 1.472 ( 6.000 -6.000 11.916) 14.629 2.200 ( 0.760 -0.760 9.544) 9.605 2.503 ( 3.648 -3.648 -5.281) 7.383 2.705 ( 11.044 -11.044 7.791) 17.454 3.618 ( 0.517 -0.517 -9.404) 9.433 4.388 ( -3.405 3.405 7.309) 8.753 4.800 ( 6.680 -6.680 -6.933) 11.718 4.829 ( 6.243 -6.243 -9.224) 12.768 5.227 ( -0.643 0.643 -10.179) 10.220 5.826 ( 3.074 -3.074 2.379) 4.956 5.871 ( 6.238 -6.238 5.736) 10.522 7.168 ( -0.602 0.602 2.702) 2.833 7.514 ( 12.042 -12.042 -11.522) 20.562 8.275 ( -3.221 3.221 -0.829) 4.630 8.326 ( -0.901 0.901 -2.568) 2.867 8.484 ( -4.746 4.746 -11.307) 13.149 8.587 ( 0.087 -0.087 -12.326) 12.326 10.782 ( -7.515 7.515 9.314) 14.132 10.886 ( -4.481 4.481 8.737) 10.793 11.914 ( 10.673 -10.673 11.302) 18.857 13.543 ( 0.638 -0.638 15.613) 15.639 13.720 ( -0.974 0.974 -18.584) 18.635 14.950 ( -9.668 9.668 -5.062) 14.579======================= Grid point 255 (89/108) =======================q-point: ( 0.25 -0.25 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.699 ( -6.409 0.000 -0.000) 6.409 1.978 ( -7.200 0.000 -0.000) 7.200 2.622 ( -1.335 0.000 -0.000) 1.335 2.749 ( 2.121 -0.000 0.000) 2.121 2.902 ( 1.581 -0.000 0.000) 1.581 3.973 ( 0.273 -0.000 0.000) 0.273 4.479 ( -3.516 0.000 -0.000) 3.516 4.861 ( 2.252 -0.000 0.000) 2.252 5.004 ( 6.983 -0.000 0.000) 6.983 5.926 ( -2.861 0.000 -0.000) 2.861 6.465 ( 13.755 -0.000 0.000) 13.755 6.630 ( 7.213 -0.000 0.000) 7.213 7.170 ( -2.757 0.000 -0.000) 2.757 7.229 ( -5.975 0.000 -0.000) 5.975 7.498 ( 5.975 -0.000 0.000) 5.975 8.153 ( 11.212 -0.000 0.000) 11.212 8.479 ( 1.594 -0.000 0.000) 1.594 8.741 ( 8.169 -0.000 0.000) 8.169 10.777 ( -4.039 0.000 -0.000) 4.039 11.160 ( 5.148 -0.000 0.000) 5.148 12.687 ( -5.054 0.000 -0.000) 5.054 12.862 ( -2.558 0.000 -0.000) 2.558 13.577 ( -9.923 0.000 -0.000) 9.923 14.181 ( 0.565 -0.000 0.000) 0.565======================= Grid point 258 (90/108) =======================q-point: ( 0.25 0.35 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.334 ( 0.843 0.000 15.113) 15.137 1.398 ( 5.508 0.000 12.889) 14.017 2.207 ( 1.892 0.000 14.365) 14.489 2.440 ( 2.673 -0.000 -3.871) 4.704 2.587 ( 13.874 0.000 4.486) 14.581 3.613 ( 0.123 -0.000 -10.530) 10.531 4.442 ( -6.502 0.000 4.636) 7.985 4.659 ( 2.333 -0.000 -5.429) 5.909 4.817 ( 12.825 -0.000 -9.671) 16.062 5.237 ( -0.849 -0.000 -10.994) 11.026 5.750 ( 1.113 0.000 6.979) 7.067 5.843 ( 8.972 0.000 3.616) 9.674 7.187 ( 0.479 0.000 3.230) 3.265 7.357 ( 14.302 -0.000 -6.054) 15.530 8.298 ( -3.353 -0.000 -1.100) 3.529 8.340 ( 0.822 -0.000 -1.407) 1.630 8.521 ( -7.203 -0.000 -12.469) 14.399 8.609 ( 0.538 -0.000 -13.106) 13.117 10.838 ( -11.839 0.000 9.766) 15.347 10.967 ( -1.329 0.000 5.564) 5.721 11.790 ( 12.717 0.000 13.715) 18.703 13.536 ( 0.524 0.000 16.593) 16.601 13.730 ( -1.057 -0.000 -18.880) 18.909 15.057 ( -10.952 -0.000 -8.024) 13.578======================= Grid point 259 (91/108) =======================q-point: ( 0.25 0.55 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.777 ( 2.716 0.000 1.984) 3.364 1.825 ( 7.741 0.000 8.664) 11.619 2.453 ( 5.623 0.000 0.392) 5.637 2.572 ( 5.272 -0.000 -0.438) 5.290 3.050 ( 0.006 -0.000 -6.907) 6.907 3.670 ( 8.929 0.000 4.498) 9.998 4.540 ( 0.655 0.000 6.013) 6.049 4.731 ( 4.853 -0.000 -3.082) 5.749 4.877 ( -0.846 -0.000 -5.241) 5.309 5.562 ( 23.980 -0.000 -3.860) 24.289 5.929 ( 0.327 0.000 4.767) 4.778 6.245 ( 9.805 -0.000 -3.865) 10.540 7.248 ( -0.449 0.000 0.749) 0.873 7.420 ( -0.434 -0.000 -9.392) 9.402 7.884 ( -7.892 -0.000 -8.641) 11.703 8.121 ( -5.822 -0.000 -0.448) 5.840 8.354 ( 1.789 -0.000 0.073) 1.790 8.526 ( 5.196 -0.000 -6.170) 8.067 10.758 ( -4.836 0.000 21.027) 21.576 10.938 ( -3.896 0.000 2.209) 4.479 12.548 ( 9.881 0.000 7.484) 12.395 13.203 ( -1.652 -0.000 -20.867) 20.932 13.836 ( -5.028 0.000 13.298) 14.217 14.407 ( -10.408 -0.000 -5.965) 11.997======================= Grid point 285 (92/108) =======================q-point: ( 0.25 -0.25 0.35)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.829 ( 3.778 1.730 0.000) 4.155 2.037 ( 0.675 -1.579 -0.000) 1.718 2.577 ( 0.021 -4.468 -0.000) 4.468 2.656 ( -1.215 -6.166 -0.000) 6.284 3.003 ( 8.443 3.375 0.000) 9.093 3.874 ( -3.551 -5.189 -0.000) 6.287 4.544 ( 0.016 3.010 0.000) 3.010 4.766 ( -2.087 -5.005 -0.000) 5.422 5.030 ( 11.941 -3.256 0.000) 12.377 5.941 ( -1.787 -4.983 -0.000) 5.293 6.121 ( 5.796 -18.003 -0.000) 18.913 6.409 ( 1.595 -12.245 -0.000) 12.349 7.281 ( 5.596 2.977 0.000) 6.338 7.398 ( 0.434 -2.026 -0.000) 2.072 7.490 ( -0.091 14.828 0.000) 14.828 8.028 ( -2.837 -0.957 -0.000) 2.994 8.452 ( 1.356 -4.037 -0.000) 4.259 8.461 ( -10.598 -5.742 -0.000) 12.054 10.780 ( -7.725 6.014 -0.000) 9.790 11.043 ( -1.692 -4.606 -0.000) 4.907 12.796 ( 3.741 1.425 0.000) 4.003 12.917 ( 3.398 -1.238 0.000) 3.616 13.804 ( 0.183 10.865 0.000) 10.866 14.166 ( -3.536 2.493 -0.000) 4.327======================= Grid point 290 (93/108) =======================q-point: (-0.75 -0.25 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.922 ( 5.216 -1.662 0.000) 5.475 1.988 ( 2.205 -5.174 -0.000) 5.624 2.492 ( 1.920 -4.374 -0.000) 4.777 2.513 ( 0.599 -5.311 -0.000) 5.345 3.312 ( 11.794 4.372 0.000) 12.578 3.633 ( -3.626 -10.273 -0.000) 10.894 4.603 ( 0.119 2.267 0.000) 2.270 4.653 ( -1.790 -1.491 -0.000) 2.330 5.263 ( 17.005 -3.721 0.000) 17.407 5.595 ( 1.668 -20.148 -0.000) 20.217 6.092 ( 7.059 -3.532 0.000) 7.893 6.215 ( 1.934 -9.828 -0.000) 10.017 7.446 ( 3.925 0.812 0.000) 4.008 7.469 ( 7.148 -1.448 0.000) 7.293 7.766 ( -1.874 12.436 0.000) 12.576 7.930 ( -7.143 1.160 -0.000) 7.236 8.200 ( -6.778 2.601 -0.000) 7.260 8.315 ( -4.867 -4.977 -0.000) 6.961 10.784 ( -4.533 7.630 0.000) 8.875 10.899 ( -5.437 -1.566 -0.000) 5.658 12.890 ( 5.577 -2.021 0.000) 5.932 12.935 ( 4.001 -4.628 -0.000) 6.118 14.007 ( -1.970 9.842 0.000) 10.037 14.124 ( -7.066 3.632 -0.000) 7.945======================= Grid point 301 (94/108) =======================q-point: ( 0.25 0.55 -0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.660 ( 0.516 -4.562 9.536) 10.584 1.778 ( 5.484 -5.731 4.662) 9.200 2.337 ( -0.556 -3.515 2.447) 4.319 2.470 ( 0.995 -4.131 -4.146) 5.937 3.094 ( 8.086 -5.672 4.250) 10.753 3.495 ( 0.850 -6.525 -5.279) 8.436 4.531 ( -0.333 0.377 7.387) 7.404 4.721 ( 6.194 -2.231 -4.788) 8.140 4.893 ( 4.466 -5.948 -4.778) 8.841 5.142 ( 2.527 -15.658 -5.795) 16.886 5.925 ( 0.877 -0.959 3.951) 4.159 6.100 ( 3.363 -7.223 -0.630) 7.992 7.228 ( -0.528 -0.938 2.953) 3.143 7.467 ( 7.026 -4.357 -9.451) 12.556 8.076 ( -1.986 10.317 -3.930) 11.217 8.167 ( -4.837 4.642 -2.016) 7.001 8.331 ( -0.695 -0.400 -2.511) 2.636 8.397 ( -2.167 -3.216 -7.780) 8.693 10.841 ( -3.834 6.391 11.999) 14.125 10.965 ( -3.756 3.499 4.532) 6.847 12.397 ( 5.250 -9.228 13.232) 16.965 13.226 ( 0.782 -0.228 -22.497) 22.512 13.915 ( -1.119 3.297 17.351) 17.697 14.576 ( -4.820 9.524 -10.195) 14.760======================= Grid point 307 (95/108) =======================q-point: ( 0.30 -0.30 -0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 183Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.788 ( -2.155 0.000 -0.000) 2.155 2.031 ( 1.931 -0.000 0.000) 1.931 2.577 ( 4.897 -0.000 0.000) 4.897 2.680 ( 4.454 -0.000 0.000) 4.454 2.900 ( -1.750 0.000 -0.000) 1.750 3.918 ( 5.679 -0.000 0.000) 5.679 4.544 ( -2.779 0.000 -0.000) 2.779 4.794 ( 4.123 -0.000 0.000) 4.123 4.888 ( 4.009 -0.000 0.000) 4.009 5.971 ( -1.377 0.000 -0.000) 1.377 6.051 ( 23.914 -0.000 0.000) 23.914 6.393 ( 11.584 -0.000 0.000) 11.584 7.222 ( -2.118 0.000 -0.000) 2.118 7.387 ( 4.783 -0.000 0.000) 4.783 7.490 ( -14.974 0.000 -0.000) 14.974 8.065 ( -0.965 0.000 -0.000) 0.965 8.431 ( 2.867 -0.000 0.000) 2.867 8.578 ( 7.239 -0.000 0.000) 7.239 10.868 ( -4.574 0.000 -0.000) 4.574 11.059 ( 4.063 -0.000 0.000) 4.063 12.756 ( -1.548 0.000 -0.000) 1.548 12.880 ( 0.881 -0.000 0.000) 0.881 13.801 ( -11.351 0.000 -0.000) 11.351 14.203 ( -2.601 0.000 -0.000) 2.601======================= Grid point 310 (96/108) =======================q-point: ( 0.30 0.30 -0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 93Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.337 ( -0.000 0.000 14.120) 14.120 1.337 ( -0.000 0.000 14.120) 14.120 2.204 ( -0.000 0.000 27.085) 27.085 2.411 ( 0.000 -0.000 -4.073) 4.073 2.411 ( 0.000 -0.000 -4.073) 4.073 3.613 ( 0.000 -0.000 -11.665) 11.665 4.567 ( 0.000 -0.000 -2.530) 2.530 4.633 ( 0.000 -0.000 -5.638) 5.638 4.633 ( 0.000 -0.000 -5.638) 5.638 5.250 ( 0.000 -0.000 -11.556) 11.556 5.738 ( -0.000 0.000 7.209) 7.209 5.738 ( -0.000 0.000 7.209) 7.209 7.182 ( -0.000 0.000 3.269) 3.269 7.182 ( -0.000 0.000 3.269) 3.269 8.330 ( 0.000 -0.000 -1.295) 1.295 8.330 ( 0.000 -0.000 -1.295) 1.295 8.604 ( 0.000 -0.000 -13.689) 13.689 8.604 ( 0.000 -0.000 -13.689) 13.689 10.981 ( -0.000 0.000 5.750) 5.750 10.981 ( -0.000 0.000 5.750) 5.750 11.636 ( -0.000 0.000 17.394) 17.394 13.530 ( -0.000 0.000 17.606) 17.606 13.741 ( 0.000 -0.000 -19.143) 19.143 15.179 ( 0.000 -0.000 -11.900) 11.900======================= Grid point 311 (97/108) =======================q-point: ( 0.30 0.50 -0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 281Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.677 ( 5.838 0.000 9.951) 11.537 1.697 ( 4.560 0.000 4.531) 6.429 2.351 ( 3.659 0.000 0.384) 3.679 2.461 ( 5.127 -0.000 -1.572) 5.363 2.997 ( 5.733 0.000 3.055) 6.496 3.487 ( 7.468 -0.000 -3.873) 8.412 4.535 ( -0.399 0.000 7.939) 7.949 4.631 ( 4.448 -0.000 -3.506) 5.664 4.866 ( 4.041 -0.000 -7.484) 8.505 5.115 ( 15.951 -0.000 -6.997) 17.418 5.915 ( 0.915 0.000 5.449) 5.525 6.064 ( 7.481 -0.000 0.427) 7.493 7.249 ( 0.275 0.000 1.448) 1.474 7.375 ( 3.898 -0.000 -8.284) 9.155 8.092 ( -10.552 -0.000 -4.691) 11.547 8.225 ( -4.031 -0.000 -2.784) 4.899 8.326 ( 0.964 -0.000 -1.342) 1.653 8.432 ( 3.692 -0.000 -6.871) 7.800 10.880 ( -6.614 0.000 12.496) 14.138 11.011 ( -3.002 0.000 2.749) 4.070 12.339 ( 9.833 0.000 14.504) 17.523 13.217 ( 0.043 -0.000 -23.328) 23.328 13.927 ( -3.635 0.000 18.112) 18.473 14.628 ( -10.071 -0.000 -11.117) 15.001======================= Grid point 343 (98/108) =======================q-point: (-0.70 -0.30 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.830 ( 3.295 -1.433 0.000) 3.593 1.948 ( 1.487 -6.019 -0.000) 6.200 2.463 ( 0.895 -5.688 -0.000) 5.758 2.532 ( -2.226 -5.702 -0.000) 6.121 3.079 ( 9.713 3.583 0.000) 10.352 3.699 ( -2.611 -11.194 -0.000) 11.495 4.600 ( 0.169 2.350 0.000) 2.357 4.683 ( -1.081 -3.060 -0.000) 3.245 4.954 ( 11.549 -4.131 0.000) 12.266 5.551 ( 2.114 -24.178 -0.000) 24.271 6.002 ( 2.000 -0.581 0.000) 2.083 6.196 ( 0.193 -8.010 -0.000) 8.012 7.319 ( 5.828 0.536 0.000) 5.852 7.357 ( 3.811 -1.819 0.000) 4.223 7.788 ( -0.344 13.188 0.000) 13.192 8.063 ( -5.161 3.346 -0.000) 6.150 8.365 ( -7.129 -3.405 -0.000) 7.900 8.368 ( -0.589 -3.853 -0.000) 3.898 10.900 ( -5.314 5.322 0.000) 7.521 10.980 ( -2.429 -1.160 -0.000) 2.692 12.794 ( 3.448 -1.492 0.000) 3.757 12.862 ( 2.750 -3.805 -0.000) 4.695 14.034 ( -0.675 10.832 0.000) 10.853 14.240 ( -3.844 4.186 0.000) 5.683======================= Grid point 349 (99/108) =======================q-point: ( 0.30 0.70 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.873 ( 3.781 -4.384 -0.000) 5.789 1.873 ( 4.384 -3.781 0.000) 5.789 2.422 ( 2.461 -2.910 0.000) 3.812 2.422 ( 2.910 -2.461 0.000) 3.812 3.388 ( -1.121 -10.831 -0.000) 10.889 3.388 ( 10.831 1.121 0.000) 10.889 4.638 ( -0.445 0.303 0.000) 0.538 4.638 ( -0.303 0.445 0.000) 0.538 5.170 ( 5.524 -18.518 -0.000) 19.325 5.170 ( 18.518 -5.524 0.000) 19.325 6.062 ( 1.824 -3.248 0.000) 3.725 6.062 ( 3.248 -1.824 0.000) 3.725 7.402 ( 4.222 -4.222 0.000) 5.971 7.402 ( 4.222 -4.222 0.000) 5.971 7.993 ( -8.537 3.904 -0.000) 9.388 7.993 ( -3.904 8.537 0.000) 9.388 8.262 ( -2.668 0.396 -0.000) 2.697 8.262 ( -0.396 2.668 0.000) 2.697 10.917 ( -4.288 3.744 0.000) 5.692 10.917 ( -3.744 4.288 0.000) 5.692 12.833 ( 3.984 -4.068 0.000) 5.694 12.833 ( 4.068 -3.984 0.000) 5.694 14.196 ( -5.852 4.998 0.000) 7.696 14.196 ( -4.998 5.852 0.000) 7.696======================= Grid point 360 (100/108) =======================q-point: ( 0.30 0.50 -0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.595 ( 1.516 -1.516 9.329) 9.572 1.668 ( 4.533 -4.533 6.039) 8.806 2.303 ( -0.150 0.150 1.959) 1.970 2.399 ( 2.531 -2.531 -4.115) 5.453 2.930 ( 8.385 -8.385 11.802) 16.731 3.406 ( 2.401 -2.401 -10.413) 10.953 4.546 ( -0.803 0.803 6.866) 6.959 4.667 ( 5.346 -5.346 -5.009) 9.069 4.683 ( 7.334 -7.334 -3.393) 10.913 4.997 ( 1.548 -1.548 -10.983) 11.199 5.906 ( 0.741 -0.741 4.792) 4.905 5.980 ( 4.076 -4.076 3.500) 6.744 7.221 ( -0.449 0.449 2.428) 2.510 7.360 ( 5.245 -5.245 -4.646) 8.753 8.239 ( -4.181 4.181 -5.130) 7.828 8.256 ( -3.460 3.460 -1.471) 5.110 8.327 ( -0.368 0.368 -3.109) 3.153 8.352 ( 0.642 -0.642 -8.202) 8.252 10.967 ( -4.738 4.738 7.031) 9.713 11.026 ( -2.441 2.441 4.207) 5.443 12.228 ( 6.347 -6.347 18.432) 20.501 13.216 ( 0.512 -0.512 -24.529) 24.540 13.967 ( -1.657 1.657 20.014) 20.151 14.740 ( -5.774 5.774 -13.809) 16.043======================= Grid point 361 (101/108) =======================q-point: ( 0.35 0.65 -0.35)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.794 ( 1.339 -0.000 0.000) 1.339 1.932 ( 6.500 -0.000 0.000) 6.500 2.454 ( 6.120 -0.000 0.000) 6.120 2.570 ( 5.889 -0.000 0.000) 5.889 2.961 ( -3.463 0.000 -0.000) 3.463 3.730 ( 11.883 -0.000 0.000) 11.883 4.598 ( -2.379 0.000 -0.000) 2.379 4.696 ( 5.095 -0.000 0.000) 5.095 4.825 ( 2.518 -0.000 0.000) 2.518 5.526 ( 25.352 -0.000 0.000) 25.352 5.985 ( -0.092 0.000 -0.000) 0.092 6.196 ( 7.328 -0.000 0.000) 7.328 7.255 ( -0.969 0.000 -0.000) 0.969 7.313 ( 2.224 -0.000 0.000) 2.224 7.790 ( -13.273 0.000 -0.000) 13.273 8.123 ( -3.664 0.000 -0.000) 3.664 8.367 ( 3.126 -0.000 0.000) 3.126 8.446 ( 5.281 -0.000 0.000) 5.281 10.962 ( -4.248 0.000 -0.000) 4.248 11.005 ( 0.926 -0.000 0.000) 0.926 12.756 ( 1.369 -0.000 0.000) 1.369 12.831 ( 3.538 -0.000 0.000) 3.538 14.040 ( -11.279 0.000 -0.000) 11.279 14.280 ( -4.409 0.000 -0.000) 4.409======================= Grid point 366 (102/108) =======================q-point: ( 0.35 0.45 -0.35)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.591 ( 2.455 0.000 8.621) 8.963 1.607 ( 3.550 0.000 6.532) 7.434 2.316 ( -0.384 -0.000 -0.256) 0.461 2.370 ( 3.236 -0.000 -2.425) 4.043 2.825 ( 9.186 0.000 14.165) 16.883 3.382 ( 2.820 -0.000 -11.003) 11.359 4.555 ( 2.639 -0.000 -3.783) 4.613 4.555 ( -1.141 0.000 6.368) 6.469 4.654 ( 11.032 -0.000 -5.148) 12.174 4.986 ( 0.765 -0.000 -12.136) 12.160 5.897 ( 0.722 0.000 5.886) 5.930 5.937 ( 4.468 0.000 4.435) 6.296 7.241 ( 0.356 0.000 1.721) 1.758 7.285 ( 4.025 -0.000 -1.773) 4.398 8.276 ( -5.023 -0.000 -2.075) 5.435 8.293 ( -3.754 -0.000 -6.970) 7.917 8.311 ( 0.497 -0.000 -1.508) 1.588 8.375 ( 1.741 -0.000 -7.831) 8.022 11.013 ( -5.502 0.000 6.012) 8.150 11.060 ( -1.616 0.000 3.039) 3.442 12.157 ( 6.934 0.000 20.780) 21.907 13.210 ( 0.429 -0.000 -25.333) 25.336 13.985 ( -1.873 0.000 20.909) 20.993 14.803 ( -6.189 -0.000 -15.280) 16.486======================= Grid point 403 (103/108) =======================q-point: (-0.65 -0.35 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.779 ( 3.344 -3.148 -0.000) 4.592 1.818 ( 2.187 -5.951 -0.000) 6.340 2.366 ( 1.821 -3.177 -0.000) 3.662 2.420 ( -1.380 -4.902 -0.000) 5.093 3.142 ( 9.978 2.320 0.000) 10.244 3.434 ( -1.562 -13.457 -0.000) 13.548 4.632 ( 1.873 -1.890 -0.000) 2.661 4.637 ( -0.064 0.963 0.000) 0.965 4.858 ( 9.525 -4.752 0.000) 10.645 5.073 ( 3.716 -20.406 -0.000) 20.742 5.996 ( 1.776 -0.178 0.000) 1.785 6.068 ( -0.458 -4.625 -0.000) 4.648 7.308 ( 3.926 -1.268 0.000) 4.126 7.319 ( 3.191 -1.905 0.000) 3.717 8.031 ( -0.549 9.891 0.000) 9.906 8.143 ( -5.227 3.818 -0.000) 6.473 8.302 ( -0.915 -2.160 -0.000) 2.346 8.316 ( -3.535 -1.532 -0.000) 3.853 10.995 ( -2.459 2.364 0.000) 3.411 10.996 ( -3.752 3.848 0.000) 5.375 12.745 ( 3.229 -2.847 -0.000) 4.304 12.772 ( 2.360 -4.485 -0.000) 5.068 14.242 ( -1.458 8.760 0.000) 8.881 14.326 ( -4.368 3.754 0.000) 5.760======================= Grid point 415 (104/108) =======================q-point: ( 0.40 0.60 -0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 183Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.743 ( 3.258 -0.000 0.000) 3.258 1.793 ( 6.257 -0.000 0.000) 6.257 2.347 ( 3.701 -0.000 0.000) 3.701 2.445 ( 5.741 -0.000 0.000) 5.741 3.025 ( -2.405 0.000 -0.000) 2.405 3.451 ( 14.009 -0.000 0.000) 14.009 4.591 ( 4.629 -0.000 0.000) 4.629 4.638 ( -1.179 0.000 -0.000) 1.179 4.775 ( 2.233 -0.000 0.000) 2.233 5.032 ( 20.892 -0.000 0.000) 20.892 5.979 ( 0.603 -0.000 0.000) 0.603 6.074 ( 4.741 -0.000 0.000) 4.741 7.264 ( 0.002 -0.000 0.000) 0.002 7.284 ( 0.936 -0.000 0.000) 0.936 8.034 ( -9.908 0.000 -0.000) 9.908 8.202 ( -3.741 0.000 -0.000) 3.741 8.307 ( 2.478 -0.000 0.000) 2.478 8.359 ( 3.067 -0.000 0.000) 3.067 11.021 ( -2.225 0.000 -0.000) 2.225 11.041 ( -3.207 0.000 -0.000) 3.207 12.709 ( 2.781 -0.000 0.000) 2.781 12.745 ( 4.365 -0.000 0.000) 4.365 14.257 ( -9.146 0.000 -0.000) 9.146 14.372 ( -4.059 0.000 -0.000) 4.059======================= Grid point 420 (105/108) =======================q-point: ( 0.40 0.40 -0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.567 ( -0.000 0.000 7.310) 7.310 1.567 ( -0.000 0.000 7.310) 7.310 2.335 ( 0.000 -0.000 -2.735) 2.735 2.335 ( 0.000 -0.000 -2.735) 2.735 2.706 ( -0.000 0.000 20.022) 20.022 3.354 ( 0.000 -0.000 -12.556) 12.556 4.527 ( 0.000 -0.000 -3.883) 3.883 4.527 ( 0.000 -0.000 -3.883) 3.883 4.574 ( -0.000 0.000 3.677) 3.677 4.983 ( 0.000 -0.000 -12.961) 12.961 5.889 ( -0.000 0.000 6.035) 6.035 5.889 ( -0.000 0.000 6.035) 6.035 7.237 ( -0.000 0.000 1.773) 1.773 7.237 ( -0.000 0.000 1.773) 1.773 8.305 ( 0.000 -0.000 -1.211) 1.211 8.305 ( 0.000 -0.000 -1.211) 1.211 8.358 ( 0.000 -0.000 -8.463) 8.463 8.358 ( 0.000 -0.000 -8.463) 8.463 11.077 ( -0.000 0.000 3.131) 3.131 11.077 ( -0.000 0.000 3.131) 3.131 12.079 ( -0.000 0.000 23.820) 23.820 13.205 ( 0.000 -0.000 -26.132) 26.132 14.004 ( -0.000 0.000 21.847) 21.847 14.869 ( 0.000 -0.000 -16.999) 16.999======================= Grid point 465 (106/108) =======================q-point: ( 0.40 0.60 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.715 ( 2.962 -3.249 -0.000) 4.396 1.715 ( 3.249 -2.962 0.000) 4.396 2.336 ( 0.484 -2.358 0.000) 2.407 2.336 ( 2.358 -0.484 0.000) 2.407 3.176 ( 2.096 -7.071 0.000) 7.375 3.176 ( 7.071 -2.096 0.000) 7.375 4.602 ( 1.276 -5.484 -0.000) 5.631 4.602 ( 5.484 -1.276 0.000) 5.631 4.775 ( 4.160 -4.665 0.000) 6.251 4.775 ( 4.665 -4.160 0.000) 6.251 5.993 ( 0.763 -1.903 -0.000) 2.050 5.993 ( 1.903 -0.763 0.000) 2.050 7.279 ( 1.440 -1.479 0.000) 2.064 7.279 ( 1.479 -1.440 0.000) 2.064 8.194 ( -5.234 1.099 -0.000) 5.348 8.194 ( -1.099 5.234 0.000) 5.348 8.293 ( -1.200 -0.725 -0.000) 1.402 8.293 ( 0.725 1.200 0.000) 1.402 11.058 ( -2.631 2.311 0.000) 3.502 11.058 ( -2.311 2.631 0.000) 3.502 12.689 ( 2.667 -2.684 0.000) 3.784 12.689 ( 2.684 -2.667 0.000) 3.784 14.387 ( -3.589 3.372 0.000) 4.925 14.387 ( -3.372 3.589 0.000) 4.925======================= Grid point 471 (107/108) =======================q-point: ( 0.45 0.55 -0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.676 ( 2.720 -0.000 0.000) 2.720 1.686 ( 3.765 -0.000 0.000) 3.765 2.305 ( 0.526 -0.000 0.000) 0.526 2.344 ( 3.616 -0.000 0.000) 3.616 3.060 ( -0.984 0.000 -0.000) 0.984 3.186 ( 10.278 -0.000 0.000) 10.278 4.513 ( 2.738 -0.000 0.000) 2.738 4.590 ( 7.655 -0.000 0.000) 7.655 4.738 ( 1.145 -0.000 0.000) 1.145 4.745 ( 3.962 -0.000 0.000) 3.962 5.965 ( 0.557 -0.000 0.000) 0.557 5.992 ( 2.971 -0.000 0.000) 2.971 7.259 ( 0.279 -0.000 0.000) 0.279 7.266 ( 0.805 -0.000 0.000) 0.805 8.196 ( -5.404 0.000 -0.000) 5.404 8.267 ( 1.325 -0.000 0.000) 1.325 8.272 ( -2.687 0.000 -0.000) 2.687 8.315 ( 1.298 -0.000 0.000) 1.298 11.079 ( -2.713 0.000 -0.000) 2.713 11.093 ( -1.711 0.000 -0.000) 1.711 12.654 ( 2.205 -0.000 0.000) 2.205 12.664 ( 3.105 -0.000 0.000) 3.105 14.409 ( -5.143 0.000 -0.000) 5.143 14.440 ( -2.279 0.000 -0.000) 2.279======================= Grid point 527 (108/108) =======================q-point: (-0.50 -0.50 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.00e-05 2.00e-05 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.645 ( -0.000 0.000 0.000) 0.000 1.645 ( -0.000 0.000 0.000) 0.000 2.305 ( -0.000 0.000 0.000) 0.000 2.305 ( -0.000 0.000 0.000) 0.000 3.069 ( 0.000 -0.000 -14.631) 14.631 3.069 ( -0.000 0.000 14.631) 14.631 4.483 ( -0.000 0.000 0.000) 0.000 4.483 ( -0.000 0.000 0.000) 0.000 4.727 ( 0.000 -0.000 -10.255) 10.255 4.727 ( -0.000 0.000 10.255) 10.255 5.959 ( -0.000 0.000 0.000) 0.000 5.959 ( -0.000 0.000 0.000) 0.000 7.256 ( -0.000 0.000 0.000) 0.000 7.256 ( -0.000 0.000 0.000) 0.000 8.253 ( -0.000 0.000 0.000) 0.000 8.253 ( -0.000 0.000 0.000) 0.000 8.302 ( -0.000 0.000 0.000) 0.000 8.302 ( -0.000 0.000 0.000) 0.000 11.111 ( -0.000 0.000 0.000) 0.000 11.111 ( -0.000 0.000 0.000) 0.000 12.629 ( 0.000 -0.000 -27.142) 27.142 12.629 ( -0.000 0.000 27.142) 27.142 14.464 ( 0.000 -0.000 -20.733) 20.733 14.464 ( -0.000 0.000 20.733) 20.733=================== 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 3/24000 10.0 4111.334 4111.334 3696.335 0.000 -0.000 0.000 3/24000 20.0 661.599 661.599 530.766 0.000 -0.000 0.000 3/24000 30.0 240.780 240.780 180.278 0.000 -0.000 0.000 3/24000 40.0 123.586 123.586 89.903 0.000 -0.000 0.000 3/24000 50.0 75.448 75.448 54.724 0.000 -0.000 0.000 3/24000 60.0 51.351 51.351 37.576 0.000 -0.000 0.000 3/24000 70.0 37.751 37.751 27.990 0.000 -0.000 0.000 3/24000 80.0 29.381 29.381 22.102 0.000 -0.000 0.000 3/24000 90.0 23.865 23.865 18.221 0.000 -0.000 0.000 3/24000 100.0 20.024 20.024 15.515 0.000 -0.000 0.000 3/24000 110.0 17.226 17.226 13.540 0.000 -0.000 0.000 3/24000 120.0 15.112 15.112 12.044 0.000 -0.000 0.000 3/24000 130.0 13.463 13.463 10.873 0.000 -0.000 0.000 3/24000 140.0 12.146 12.146 9.931 0.000 -0.000 0.000 3/24000 150.0 11.070 11.070 9.157 0.000 -0.000 0.000 3/24000 160.0 10.175 10.175 8.508 0.000 -0.000 0.000 3/24000 170.0 9.419 9.419 7.955 0.000 -0.000 0.000 3/24000 180.0 8.772 8.772 7.477 0.000 -0.000 0.000 3/24000 190.0 8.212 8.212 7.059 0.000 -0.000 0.000 3/24000 200.0 7.722 7.722 6.689 0.000 -0.000 0.000 3/24000 210.0 7.289 7.289 6.359 0.000 -0.000 0.000 3/24000 220.0 6.904 6.904 6.063 0.000 -0.000 0.000 3/24000 230.0 6.560 6.560 5.794 0.000 -0.000 0.000 3/24000 240.0 6.250 6.250 5.550 0.000 -0.000 0.000 3/24000 250.0 5.969 5.969 5.327 0.000 -0.000 0.000 3/24000 260.0 5.713 5.713 5.122 0.000 -0.000 0.000 3/24000 270.0 5.478 5.478 4.933 0.000 -0.000 0.000 3/24000 280.0 5.263 5.263 4.758 0.000 -0.000 0.000 3/24000 290.0 5.065 5.065 4.595 0.000 -0.000 0.000 3/24000 300.0 4.882 4.882 4.443 0.000 -0.000 0.000 3/24000 310.0 4.712 4.712 4.301 0.000 -0.000 0.000 3/24000 320.0 4.553 4.553 4.168 0.000 -0.000 0.000 3/24000 330.0 4.406 4.406 4.044 0.000 -0.000 0.000 3/24000 340.0 4.267 4.267 3.926 0.000 -0.000 0.000 3/24000 350.0 4.138 4.138 3.816 0.000 -0.000 0.000 3/24000 360.0 4.016 4.016 3.711 0.000 -0.000 0.000 3/24000 370.0 3.901 3.901 3.612 0.000 -0.000 0.000 3/24000 380.0 3.793 3.793 3.518 0.000 -0.000 0.000 3/24000 390.0 3.691 3.691 3.430 0.000 -0.000 0.000 3/24000 400.0 3.594 3.594 3.345 0.000 -0.000 0.000 3/24000 410.0 3.503 3.503 3.265 0.000 -0.000 0.000 3/24000 420.0 3.416 3.416 3.188 0.000 -0.000 0.000 3/24000 430.0 3.333 3.333 3.115 0.000 -0.000 0.000 3/24000 440.0 3.254 3.254 3.045 0.000 -0.000 0.000 3/24000 450.0 3.179 3.179 2.978 0.000 -0.000 0.000 3/24000 460.0 3.108 3.108 2.914 0.000 -0.000 0.000 3/24000 470.0 3.039 3.039 2.853 0.000 -0.000 0.000 3/24000 480.0 2.974 2.974 2.794 0.000 -0.000 0.000 3/24000 490.0 2.911 2.911 2.738 0.000 -0.000 0.000 3/24000 500.0 2.851 2.851 2.684 0.000 -0.000 0.000 3/24000 510.0 2.794 2.794 2.632 0.000 -0.000 0.000 3/24000 520.0 2.739 2.739 2.582 0.000 -0.000 0.000 3/24000 530.0 2.686 2.686 2.534 0.000 -0.000 0.000 3/24000 540.0 2.635 2.635 2.487 0.000 -0.000 0.000 3/24000 550.0 2.586 2.586 2.443 0.000 -0.000 0.000 3/24000 560.0 2.538 2.538 2.400 0.000 -0.000 0.000 3/24000 570.0 2.493 2.493 2.358 0.000 -0.000 0.000 3/24000 580.0 2.449 2.449 2.318 0.000 -0.000 0.000 3/24000 590.0 2.406 2.406 2.279 0.000 -0.000 0.000 3/24000 600.0 2.365 2.365 2.241 0.000 -0.000 0.000 3/24000 610.0 2.326 2.326 2.205 0.000 -0.000 0.000 3/24000 620.0 2.288 2.288 2.170 0.000 -0.000 0.000 3/24000 630.0 2.251 2.251 2.135 0.000 -0.000 0.000 3/24000 640.0 2.215 2.215 2.102 0.000 -0.000 0.000 3/24000 650.0 2.180 2.180 2.070 0.000 -0.000 0.000 3/24000 660.0 2.147 2.147 2.039 0.000 -0.000 0.000 3/24000 670.0 2.114 2.114 2.009 0.000 -0.000 0.000 3/24000 680.0 2.082 2.082 1.980 0.000 -0.000 0.000 3/24000 690.0 2.052 2.052 1.951 0.000 -0.000 0.000 3/24000 700.0 2.022 2.022 1.924 0.000 -0.000 0.000 3/24000 710.0 1.993 1.993 1.897 0.000 -0.000 0.000 3/24000 720.0 1.965 1.965 1.871 0.000 -0.000 0.000 3/24000 730.0 1.938 1.938 1.845 0.000 -0.000 0.000 3/24000 740.0 1.911 1.911 1.820 0.000 -0.000 0.000 3/24000 750.0 1.885 1.885 1.796 0.000 -0.000 0.000 3/24000 760.0 1.860 1.860 1.773 0.000 -0.000 0.000 3/24000 770.0 1.836 1.836 1.750 0.000 -0.000 0.000 3/24000 780.0 1.812 1.812 1.728 0.000 -0.000 0.000 3/24000 790.0 1.789 1.789 1.706 0.000 -0.000 0.000 3/24000 800.0 1.766 1.766 1.685 0.000 -0.000 0.000 3/24000 810.0 1.744 1.744 1.664 0.000 -0.000 0.000 3/24000 820.0 1.723 1.723 1.644 0.000 -0.000 0.000 3/24000 830.0 1.702 1.702 1.624 0.000 -0.000 0.000 3/24000 840.0 1.681 1.681 1.605 0.000 -0.000 0.000 3/24000 850.0 1.661 1.661 1.586 0.000 -0.000 0.000 3/24000 860.0 1.642 1.642 1.568 0.000 -0.000 0.000 3/24000 870.0 1.623 1.623 1.550 0.000 -0.000 0.000 3/24000 880.0 1.604 1.604 1.532 0.000 -0.000 0.000 3/24000 890.0 1.586 1.586 1.515 0.000 -0.000 0.000 3/24000 900.0 1.568 1.568 1.499 0.000 -0.000 0.000 3/24000 910.0 1.551 1.551 1.482 0.000 -0.000 0.000 3/24000 920.0 1.534 1.534 1.466 0.000 -0.000 0.000 3/24000 930.0 1.517 1.517 1.450 0.000 -0.000 0.000 3/24000 940.0 1.501 1.501 1.435 0.000 -0.000 0.000 3/24000 950.0 1.485 1.485 1.420 0.000 -0.000 0.000 3/24000 960.0 1.469 1.469 1.405 0.000 -0.000 0.000 3/24000 970.0 1.454 1.454 1.391 0.000 -0.000 0.000 3/24000 980.0 1.439 1.439 1.377 0.000 -0.000 0.000 3/24000 990.0 1.424 1.424 1.363 0.000 -0.000 0.000 3/24000 1000.0 1.410 1.410 1.349 0.000 -0.000 0.000 3/24000Thermal conductivity related properties were written into "kappa-m51020.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 09:29:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|